data_r5a3asf
# 
_audit.revision_id     1_0 
_audit.creation_date   ? 
_audit.update_record   'Initial release' 
# 
_cell.entry_id      5a3a 
_cell.length_a      34.1600 
_cell.length_b      41.5100 
_cell.length_c      51.2300 
_cell.angle_alpha   99.8700 
_cell.angle_beta    94.6300 
_cell.angle_gamma   90.7700 
# 
_diffrn.id                  1 
_diffrn.crystal_id          1 
_diffrn.ambient_temp        ? 
_diffrn.crystal_treatment   ? 
_diffrn.details             ? 
# 
_diffrn_radiation_wavelength.id           1 
_diffrn_radiation_wavelength.wavelength   0.92001 
# 
_diffrn_reflns.diffrn_id         1 
_diffrn_reflns.pdbx_d_res_high   1.540 
_diffrn_reflns.pdbx_d_res_low    34.807 
_diffrn_reflns.limit_h_max       22 
_diffrn_reflns.limit_h_min       -22 
_diffrn_reflns.limit_k_max       26 
_diffrn_reflns.limit_k_min       -26 
_diffrn_reflns.limit_l_max       32 
_diffrn_reflns.limit_l_min       0 
_diffrn_reflns.number            36095 
_diffrn_reflns.pdbx_number_obs   36095 
# 
_entry.id   5a3a 
# 
_exptl_crystal.id   1 
# 
_reflns_scale.group_code   1 
# 
_symmetry.entry_id               5a3a 
_symmetry.space_group_name_H-M   'P 1' 
_symmetry.Int_Tables_number      1 
# 
_symmetry_equiv.id           1 
_symmetry_equiv.pos_as_xyz   'X,  Y,  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  -22   -3    3 o   27.526   6.6510   12.051   4.7277   6.8394   6.4266   18.198   6.9796   21.076   8.1726   32.539   8.2129 -11.46288 11.58631 
1 1 1  -22   -3    4 f   31.048   5.9563   14.733   4.6539   11.126   6.2684   19.164   6.9469   25.282   8.2554   33.593   8.0281 -8.310099 11.51526 
1 1 1  -22   -2    1 o   15.598   6.3440   2.4701   4.0533   7.1422   5.7705  -2.0800   5.6947   21.224   7.8535   14.250   6.5734 6.974244 10.24138 
1 1 1  -22   -2    2 f   11.116   5.2527  -3.4436   4.0113  -6.4191   5.2373   0.7790   6.2389   11.667   5.6414   16.456   7.2973 -4.788803 9.223670 
1 1 1  -22   -2    3 o   39.010   5.4919   22.618   5.4401   22.970   7.5620   22.240   7.8320   36.843   8.0816   35.748   8.5116 1.095253 11.73714 
1 1 1  -22   -2    4 o   17.477   6.7463   4.0715   4.3638   2.5310   5.9221   5.9017   6.4549   17.303   7.3937   20.227   8.0835 -2.924772 10.95493 
1 1 1  -22   -2    5 o   21.312   6.9460   7.3018   4.4385   10.687   6.3752   4.1173   6.1831   24.687   8.3333   18.640   7.7342 6.047085 11.36933 
1 1 1  -22   -2    6 o   19.683   6.8682   6.0313   4.3405   2.3229   6.4617   9.0802   5.8591   17.529   7.6083   23.085   7.9840 -5.556618 11.02864 
1 1 1  -22   -1    1 o   21.900   6.7124   7.6610   4.2024   8.9500   6.1070   6.5017   5.7917   23.025   8.1382   20.571   7.8134 2.453226 11.28183 
1 1 1  -22   -1    2 o   11.394   5.3241  -2.6757   3.9254  -4.4290   5.2640  -0.4796   5.8915   12.525   5.9473   15.336   6.9231 -2.810628 9.126850 
1 1 1  -22   -1    3 o   22.755   6.9639   8.4089   4.5252   17.023   6.8023   1.5701   6.0610   31.344   8.2117   16.756   7.3193 14.58770 11.00016 
1 1 1  -22   -1    4 o   17.276   6.6982   3.9321   4.3165   5.7084   6.0864   2.1345   6.1226   19.885   7.8803   17.162   7.4276 2.723051 10.82907 
1 1 1  -22   -1    5 o   18.652   6.7672   5.1995   4.2525  -0.4587   6.2292   10.138   5.8196   15.638   7.0838   24.252   7.9561 -8.613699 10.65271 
1 1 1  -22   -1    6 o   18.352   6.8006   4.9470   4.3301   2.1855   6.0981   7.7552   6.1495   17.108   7.4085   21.668   8.0895 -4.559616 10.96927 
1 1 1  -22    0    1 o   46.380   5.0634   31.368   6.0333   26.393   8.3105   36.912   8.7729   39.171   8.3775   47.941   7.2321 -8.769932 11.06731 
1 1 1  -22    0    2 o   33.621   5.7195   17.080   4.8420   30.248   7.6049   8.1032   6.2792   43.697   6.8925   22.111   8.1902 21.58615 10.70454 
1 1 1  -22    0    3 o   26.545   6.7213   11.345   4.6641   13.167   6.9191   9.8268   6.3144   26.978   8.6622   23.785   8.2849 3.192982 11.98634 
1 1 1  -22    0    4 o   32.667   6.2404   16.592   5.1296   5.0325   6.8703   31.153   7.7109   19.641   8.1513   44.275   6.8932 -24.63404 10.67523 
1 1 1  -22    0    5 o   22.536   6.9177   8.3040   4.4615   9.9590   6.3801   6.7203   6.2413   23.800   8.3257   20.716   8.0481 3.083523 11.57969 
1 1 1  -22    0    6 o   14.946   6.2490   1.8904   4.0804   0.8261   5.8966   2.8684   5.6524   15.996   7.0937   17.193   7.2807 -1.197611 10.16510 
1 1 1  -22    1    1 o   30.738   6.3178   14.785   4.9020   17.164   7.3845   12.911   6.5545   30.757   8.7670   26.905   8.4057 3.851717 12.14561 
1 1 1  -22    1    2 o   21.553   6.8985   7.5175   4.3910   11.580   6.6029   4.2963   5.8796   25.434   8.4809   18.542   7.6022 6.891737 11.38946 
1 1 1  -22    1    3 o   32.087   6.1956   16.015   5.0037   11.584   6.8945   20.945   7.2733   25.267   8.6652   34.834   8.1416 -9.566444 11.89002 
1 1 1  -22    1    4 o   42.539   4.8336   26.314   5.2744   25.318   7.4849   27.297   7.4336   38.975   7.6268   40.972   7.2106 -1.997532 10.49577 
1 1 1  -22    1    5 o   28.044   6.6654   12.699   4.8098   5.3491   6.4960   21.619   7.1559   19.579   8.0048   35.553   7.9110 -15.97486 11.25437 
1 1 1  -22    1    6 o   26.780   6.8215   11.757   4.7839   12.077   6.8199   11.446   6.7123   25.589   8.6191   25.003   8.5502 0.5862617 12.14063 
1 1 1  -22    2    1 f   13.246   5.9018  -0.2510   4.1297   5.8348   6.3262  -4.7704   5.4515   19.952   7.9922   12.558   5.9881 7.394526 9.986640 
1 1 1  -22    2    2 o   19.229   6.9489   5.7053   4.4775   9.8227   6.7338   2.4421   5.9947   23.519   8.5182   17.150   7.3860 6.368633 11.27446 
1 1 1  -22    2    3 o   19.869   6.7994   6.2696   4.2449   2.4459   5.8313   10.580   6.1911   16.998   7.3021   24.404   8.2122 -7.405527 10.98916 
1 1 1  -22    2    4 o   21.533   7.0132   7.6335   4.5250   19.694   7.1727  -0.3400   5.8320   33.391   8.2688   15.180   6.8673 18.21115 10.74864 
1 1 1  -22    2    5 o   16.983   6.4360   4.0292   3.9242   9.1924   6.6118   1.2213   4.8759   22.778   8.4108   15.172   6.5972 7.605774 10.68952 
1 1 1  -22    3    1 o   14.754   6.7614  -1.2130   5.8902   0.0000   0.0000  -1.2130   5.8902  ?   ?    14.754   6.7614 0.000000 6.761396 
1 1 1  -22    3    2 o   32.382   6.4472   16.658   5.2605   16.956   7.3826   16.351   7.4978   30.155   8.8174   29.409   8.9567 0.7459259 12.56860 
1 1 1  -22    3    3 o   23.747   6.6956   9.2575   4.3316  -0.0929   6.1953   18.200   6.0586   15.638   7.0759   33.104   7.2120 -17.46605 10.10353 
1 1 1  -22    3    4 o   17.836   6.7206   4.6637   4.2635   7.4242   6.3033   2.3356   5.7887   21.090   8.1172   16.772   7.2404 4.318256 10.87716 
1 1 1  -21   -8    2 o   28.699   6.4912   12.786   4.7511   16.656   7.2462   9.8676   6.2925   31.029   8.6290   24.292   8.2787 6.736826 11.95811 
1 1 1  -21   -8    3 o   31.380   6.3653   15.130   5.0380   15.917   7.2017   14.376   7.0504   30.268   8.6682   28.736   8.6706 1.531971 12.26038 
1 1 1  -21   -8    4 o   18.566   7.0252   4.7350   4.6711   6.5847   6.4359   2.6760   6.7902   21.122   8.1818   18.338   7.8786 2.784781 11.35846 
1 1 1  -21   -8    5 o   18.742   6.9209   4.9948   4.4769   1.2638   6.2212   9.0020   6.4475   16.917   7.4019   23.359   8.3507 -6.441992 11.15892 
1 1 1  -21   -8    6 o   19.341   6.8644   5.5588   4.3491   7.1180   6.4495   4.2585   5.8897   21.557   8.2315   18.826   7.6510 2.731062 11.23812 
1 1 1  -21   -8    7 o   22.178   6.8503   7.7906   4.3673   5.1356   6.2932   10.257   6.0656   19.762   7.9517   24.665   8.1240 -4.903570 11.36793 
1 1 1  -21   -7    1 o   24.698   7.2639   9.8143   4.9975   9.2289   6.9528   10.440   7.1881   23.690   8.6441   24.810   8.8228 -1.120138 12.35159 
1 1 1  -21   -7    2 o   15.200   6.4607   1.3584   4.4786  -1.0353   6.3178   3.7763   6.3497   15.704   7.1218   18.850   7.8308 -3.146132 10.58494 
1 1 1  -21   -7    3 o   23.025   6.9351   8.3853   4.5133   10.742   6.5914   6.3049   6.1929   25.194   8.4736   20.846   8.0396 4.347363 11.68058 
1 1 1  -21   -7    4 o   17.751   6.6961   4.2023   4.2353   2.9425   5.9641   5.4839   6.0154   17.910   7.5257   20.024   7.8663 -2.114452 10.88641 
1 1 1  -21   -7    5 o   44.670   4.9273   28.626   5.6524   26.406   8.2147   30.623   7.7897   39.991   8.1424   44.384   6.9484 -4.393166 10.70415 
1 1 1  -21   -7    6 o   18.303   6.7574   4.6893   4.2674   5.3932   6.0082   3.9727   6.0622   19.903   7.8478   18.747   7.7067 1.155838 10.99911 
1 1 1  -21   -7    7 o   21.693   7.0896   7.4284   4.6226   8.7346   6.7046   6.2448   6.3820   23.098   8.4792   20.781   8.1201 2.316788 11.74022 
1 1 1  -21   -7    8 o   17.221   6.6538   3.7721   4.2483   0.7468   5.9798   6.8551   6.0365   16.317   7.1944   21.181   7.9932 -4.864218 10.75407 
1 1 1  -21   -7    9 o   37.759   5.5566   21.131   5.3155   19.089   7.2736   23.472   7.7871   33.390   8.3602   37.352   8.2071 -3.962391 11.71541 
1 1 1  -21   -6    1 f   34.138   5.8054   17.349   4.9903   7.5498   6.7024   29.539   7.4755   22.162   8.4082   43.866   6.7413 -21.70370 10.77699 
1 1 1  -21   -6    2 o   12.949   5.8783  -1.3724   4.3178   11.023   6.5822 -10.7354   5.7206   25.536   8.4654   11.015   5.4426 14.52043 10.06400 
1 1 1  -21   -6    3 o   30.854   6.3157   14.551   4.9177   13.325   7.1090   15.677   6.8099   27.717   8.7677   30.449   8.3251 -2.732359 12.09048 
1 1 1  -21   -6    4 o   35.124   5.7362   18.313   5.0799   21.118   7.9441   16.373   6.6073   35.130   8.7037   31.385   8.0288 3.744965 11.84132 
1 1 1  -21   -6    5 o   21.399   7.1623   7.1476   4.7091   6.9431   6.8300   7.3328   6.5015   21.618   8.4133   21.865   8.2846 -0.2463779 11.80759 
1 1 1  -21   -6    6 o   13.103   5.7213   0.1332   3.7000  -0.6177   5.1290   0.9480   5.3428   14.532   6.5185   15.839   6.8967 -1.307488 9.489784 
1 1 1  -21   -6    7 o   19.514   6.7390   5.7192   4.1735   7.6761   5.8462   3.6855   5.9598   22.008   7.9423   18.435   7.6165 3.573645 11.00413 
1 1 1  -21   -6    8 o   17.716   6.5253   4.3525   3.9754   4.0933   5.6721   4.6028   5.5733   18.536   7.5173   18.918   7.5270 -0.3824883 10.63792 
1 1 1  -21   -6    9 o   23.886   7.6642   9.4176   5.4174   9.7400   6.7510   8.8346   9.0787   23.966   8.5474   23.402   9.5036 0.5639210 12.78183 
1 1 1  -21   -6   11 o   17.370   6.4864   4.1505   3.9542   3.7396   5.6095   4.5563   5.5747   18.066   7.4185   18.742   7.5043 -0.6757298 10.55218 
1 1 1  -21   -5    1 o   62.484   4.2022   54.317   6.8172   40.807   9.3278   69.808   9.9882   51.269   7.1622   69.313   5.5648 -18.04405 9.069982 
1 1 1  -21   -5    2 f   16.607   6.5708   3.0899   4.2254   8.1397   6.5098  -0.5865   5.5545   22.749   8.3545   15.152   6.7909 7.597113 10.76632 
1 1 1  -21   -5    3 o   14.538   6.1771   1.0933   4.0913   2.5725   6.3174   0.0247   5.3695   18.030   7.6688   15.322   6.7834 2.708236 10.23840 
1 1 1  -21   -5    4 o   24.023   6.8783   9.0810   4.5351  -0.1725   6.2814   19.157   6.5545   16.213   7.2472   34.650   7.4638 -18.43731 10.40342 
1 1 1  -21   -5    5 o   25.185   6.5321   9.8623   4.3326   4.7879   6.0106   15.351   6.2510   19.490   7.7962   30.610   7.7979 -11.11989 11.02671 
1 1 1  -21   -5    6 o   17.407   6.6088   3.9350   4.1426  -2.9630   5.8943   10.668   5.8234   14.207   6.6003   25.382   7.9219 -11.17530 10.31118 
1 1 1  -21   -5    7 o   23.602   6.9749   8.8675   4.5979   8.8491   6.6169   8.8847   6.3937   23.258   8.4409   23.289   8.3168 -0.3141022E-01 11.84980 
1 1 1  -21   -5    8 o   26.903   6.4780   11.301   4.4968   8.8888   6.2929   13.818   6.4281   23.217   8.2553   28.480   8.1991 -5.262314 11.63505 
1 1 1  -21   -5   11 o   20.736   6.8196   6.7678   4.2748   4.5484   5.8724   9.2697   6.2349   18.912   7.6562   23.411   8.2282 -4.498573 11.23920 
1 1 1  -21   -4    1 o   36.328   7.7601   21.205   7.1385   0.0000   0.0000   21.205   7.1385  ?   ?    36.328   7.7601 0.000000 7.760073 
1 1 1  -21   -4    2 o   40.157   5.3279   23.352   5.4494   14.193   7.4454   33.919   7.9975   28.653   8.9599   47.286   6.6609 -18.63242 11.16454 
1 1 1  -21   -4    3 o   22.502   6.7795   7.8621   4.3127   10.362   6.3892   5.7699   5.8453   25.045   8.3421   20.364   7.8220 4.681232 11.43571 
1 1 1  -21   -4    4 o   28.763   6.3235   12.627   4.6205   12.020   6.1541   13.410   6.9952   26.932   8.0950   28.034   8.6715 -1.102247 11.86271 
1 1 1  -21   -4    5 o   9.6653   4.6849  -5.3296   3.6673  -8.9463   5.4145  -2.2643   4.9847   11.150   5.4667   13.408   6.1724 -2.258376 8.245149 
1 1 1  -21   -4    6 o   12.187   5.5614  -1.6109   3.9292  -6.9226   5.4071   4.3326   5.7196   11.840   5.7269   18.918   7.5918 -7.077455 9.509627 
1 1 1  -21   -4    7 o   19.614   6.6605   5.7722   4.0728   7.7079   6.2347   4.3312   5.3793   22.181   8.1715   18.649   7.4028 3.532015 11.02611 
1 1 1  -21   -4    8 o   16.661   6.4778   3.3772   4.0458   2.5571   5.7256   4.1950   5.7176   17.375   7.3410   18.685   7.5580 -1.310570 10.53628 
1 1 1  -21   -4   11 o   24.060   6.7113   9.2671   4.3764   14.394   6.3754   4.6987   6.0183   28.925   8.1117   19.105   7.7449 9.820114 11.21534 
1 1 1  -21   -4   12 o   19.980   6.6564   6.2385   4.0678   6.9266   6.2634   5.7365   5.3496   21.046   8.0938   19.662   7.4994 1.383478 11.03408 
1 1 1  -21   -3    1 o   17.155   6.6053   3.5971   4.1751   2.3100   5.8660   4.9187   5.9438   17.514   7.4168   19.686   7.7919 -2.171848 10.75744 
1 1 1  -21   -3    2 o   28.308   6.4527   12.265   4.6642   11.503   6.6208   13.015   6.5719   26.265   8.4776   27.926   8.3589 -1.661386 11.90547 
1 1 1  -21   -3    3 o   25.430   6.8572   10.109   4.6580   5.8168   6.5468   14.510   6.6289   20.785   8.1932   29.543   8.2667 -8.757530 11.63899 
1 1 1  -21   -3    4 o   47.745   4.6223   32.130   5.6913   37.099   8.1577   27.418   7.9440   49.718   6.4338   41.646   7.5835 8.071613 9.945046 
1 1 1  -21   -3    5 o   26.763   6.3940   11.002   4.4078   12.403   6.2805   9.6431   6.1875   27.303   8.1713   24.296   8.2097 3.007137 11.58310 
1 1 1  -21   -3    6 o   19.981   6.7110   6.0079   4.1344   8.1601   6.1825   4.2669   5.5606   22.701   8.1707   18.770   7.5021 3.931526 11.09242 
1 1 1  -21   -3    7 o   23.480   6.6441   8.6309   4.2573   13.345   6.3644   4.8134   5.7272   28.161   8.1732   19.308   7.6466 8.852859 11.19244 
1 1 1  -21   -3    8 o   21.386   6.6968   7.1273   4.1576   5.2566   6.0553   8.7958   5.7186   19.815   7.8577   23.222   7.8922 -3.406555 11.13694 
1 1 1  -21   -3    9 o   22.794   7.5284   8.4481   5.2076   6.3102   6.1898   13.627   9.6341   20.698   8.0220   26.808   10.102 -6.110462 12.89994 
1 1 1  -21   -3   11 o   18.504   8.2837   1.5582   8.2394   0.0000   0.0000   1.5582   8.2394  ?   ?    18.504   8.2837 0.000000 8.283730 
1 1 1  -21   -3   12 o   15.927   6.3341   2.9297   3.9451   7.7811   5.9563  -0.8621   5.2658   21.789   7.9930   14.372   6.5113 7.417178 10.30948 
1 1 1  -21   -2    1 o   57.358   4.2301   45.684   6.2917   46.763   8.9722   44.639   8.8252   56.167   6.2213   54.809   6.2789 1.357346 8.839051 
1 1 1  -21   -2    2 o   10.941   5.1540  -3.3661   3.8082  -9.0091   5.8415   0.8046   5.0220   11.774   5.7527   15.525   6.7229 -3.750503 8.848180 
1 1 1  -21   -2    3 o   27.896   6.4805   11.925   4.6309   18.811   6.9574   6.4482   6.2052   34.054   7.9652   21.210   8.0800 12.84374 11.34591 
1 1 1  -21   -2    4 o   39.321   5.1321   22.224   5.1444   24.279   7.7443   20.602   6.8822   38.866   7.8993   36.011   7.5590 2.854950 10.93330 
1 1 1  -21   -2    5 o   17.821   6.6167   4.2501   4.1031   2.2733   6.1494   5.8363   5.5087   17.709   7.5500   20.271   7.6390 -2.562143 10.74043 
1 1 1  -21   -2    6 o   19.930   6.6887   5.9691   4.1070   5.4864   5.9299   6.4140   5.6935   20.087   7.8332   20.865   7.7850 -0.7785168 11.04377 
1 1 1  -21   -2    7 o   22.328   6.7726   7.8059   4.2933   8.1264   6.6582   7.5779   5.6171   22.654   8.4253   21.971   7.8008 0.6824055 11.48204 
1 1 1  -21   -2    8 o   11.056   5.1460  -2.4502   3.6095   4.2045   6.3921  -5.5656   4.3735   19.135   7.8955   10.762   5.1918 8.373777 9.449508 
1 1 1  -21   -2    9 o   13.518   5.8229   0.6192   3.7271   0.6532   6.1522   0.5995   4.6845   16.405   7.2620   14.762   6.4419 1.643041 9.707489 
1 1 1  -21   -2   12 o   15.940   6.3934   2.8742   4.0539  -0.1397   5.9434   5.4964   5.5438   15.530   6.9875   19.443   7.5762 -3.912547 10.30651 
1 1 1  -21   -2   13 o   19.773   6.5248   6.1631   3.9120   2.1028   5.3709   10.751   5.7094   16.393   7.0241   24.888   7.8557 -8.494547 10.53800 
1 1 1  -21   -1    1 o   26.494   6.6282   10.839   4.5746   12.666   6.7122   9.2536   6.2511   27.513   8.4916   23.991   8.2497 3.521992 11.83913 
1 1 1  -21   -1    2 o   43.740   4.8145   27.115   5.4085   29.303   8.2427   25.461   7.1670   43.167   7.5887   40.702   6.9948 2.465790 10.32067 
1 1 1  -21   -1    3 o   12.305   5.5639  -1.2587   3.8233   0.9423   5.9528  -2.8041   4.9882   16.655   7.2650   13.161   6.0994 3.494139 9.485955 
1 1 1  -21   -1    4 o   17.924   6.5285   4.3885   3.9634   9.1227   6.7970   1.9495   4.8787   23.816   8.5677   16.245   6.8152 7.571033 10.94770 
1 1 1  -21   -1    5 o   15.637   6.3463   2.3032   4.0459   6.5416   6.6871  -0.1443   5.0815   21.395   8.3253   14.874   6.5912 6.521595 10.61864 
1 1 1  -21   -1    6 o   29.430   6.2183   13.185   4.6296   14.442   6.9306   12.171   6.2211   29.078   8.5549   26.987   8.1452 2.091219 11.81224 
1 1 1  -21   -1    7 o   41.829   4.9028   25.087   5.2542   29.465   8.5159   22.396   6.6764   42.543   7.9576   37.826   7.0169 4.716412 10.60944 
1 1 1  -21   -1    8 o   23.830   6.6799   8.9745   4.3244   15.527   6.6877   4.2666   5.6690   30.193   8.2480   18.690   7.5377 11.50261 11.17351 
1 1 1  -21   -1    9 o   11.260   5.2522  -2.5905   3.7927   3.1201   6.1430  -6.1083   4.8214   18.035   7.6111   11.211   5.4190 6.824397 9.343180 
1 1 1  -21   -1   10 f   23.256   7.6893   9.0346   5.4320   17.076   6.9065  -4.0073   8.7955   31.357   8.3030   16.532   7.8016 14.82416 11.39318 
1 1 1  -21   -1   13 o   47.592   4.4145   32.417   5.4242   34.544   8.0499   30.649   7.3411   46.505   6.8318   44.059   6.5819 2.445667 9.486590 
1 1 1  -21    0    1 o   32.937   5.6036   15.928   4.6474   22.333   7.1962   11.345   6.0870   37.529   7.6029   26.290   8.0819 11.23956 11.09601 
1 1 1  -21    0    2 o   31.140   6.2593   14.643   4.9137   15.708   7.5785   13.871   6.4540   30.228   8.9600   28.967   8.1750 1.261124 12.12899 
1 1 1  -21    0    3 o   17.833   6.5925   4.2582   4.0644   5.2978   6.2001   3.4747   5.3822   20.164   7.9653   18.028   7.3186 2.135923 10.81708 
1 1 1  -21    0    4 o   21.665   7.0301   7.2526   4.5483   6.8338   6.9383   7.5682   6.0230   21.761   8.4767   22.168   8.0520 -0.4067631 11.69139 
1 1 1  -21    0    5 o   22.785   6.7237   8.0915   4.2755   9.2101   6.6187   7.2905   5.6009   23.781   8.4651   21.745   7.7821 2.035984 11.49864 
1 1 1  -21    0    6 f   12.578   5.6483  -0.8799   3.8617   5.1324   6.1973  -4.6962   4.9375   19.853   7.9251   12.063   5.7374 7.789340 9.783940 
1 1 1  -21    0    7 o   35.562   5.5025   18.648   4.9452   16.934   7.4570   19.994   6.6071   31.117   8.7892   35.293   7.4047 -4.176086 11.49263 
1 1 1  -21    0    8 o   22.131   6.7826   7.7588   4.2909   9.8857   6.8962   6.4152   5.4812   24.076   8.6332   20.564   7.6452 3.511675 11.53176 
1 1 1  -21    0    9 f   16.361   6.4608   3.1684   4.0778   1.0162   6.0016   5.0140   5.5577   16.414   7.2235   19.154   7.5493 -2.740084 10.44853 
1 1 1  -21    0   10 o   21.105   6.8035   7.1190   4.2651   14.681   6.7510   2.0957   5.5023   28.756   8.4385   16.601   7.1112 12.15484 11.03524 
1 1 1  -21    0   11 o   39.718   6.2561   24.431   6.2744   34.981   8.2496   9.9528   9.6641   46.799   6.9620   23.603   9.7199 23.19598 11.95599 
1 1 1  -21    1    1 o   17.634   7.4381   2.5042   5.8625   0.0000   0.0000   2.5042   5.8625  ?   ?    17.634   7.4381 0.000000 7.438119 
1 1 1  -21    1    2 o   10.749   5.1375  -4.5614   4.0617  -4.3019   6.2916  -4.7469   5.3185   14.151   6.6532   12.649   5.9980 1.501863 8.957784 
1 1 1  -21    1    3 o   30.813   6.2208   14.378   4.8334   17.068   7.4078   12.383   6.3780   31.639   8.6962   27.228   8.2538 4.411348 11.98959 
1 1 1  -21    1    4 o   44.880   4.8555   28.705   5.6002   32.175   8.3419   25.858   7.5560   45.342   7.2921   40.450   7.4266 4.891953 10.40813 
1 1 1  -21    1    5 o   41.198   4.9785   24.380   5.2477   22.647   7.8130   25.805   7.0833   36.858   8.3147   40.815   6.8908 -3.956631 10.79898 
1 1 1  -21    1    6 o   12.904   5.7280  -0.3968   3.8531  -1.6695   6.0266   0.4831   5.0110   14.997   6.8603   15.125   6.6297 -0.1285372 9.540304 
1 1 1  -21    1    7 o   21.940   6.8040   7.6102   4.3035   13.051   7.1949   4.5794   5.3700   27.125   8.8438   18.749   7.4109 8.376778 11.53839 
1 1 1  -21    1    8 o   28.266   6.3619   12.466   4.5828   14.270   6.7008   10.880   6.2815   28.570   8.4137   25.116   8.2671 3.453411 11.79553 
1 1 1  -21    1    9 o   15.274   6.2731   2.2141   4.0119  -3.3361   5.6925   7.6915   5.6550   13.590   6.3698   21.713   7.8144 -8.123467 10.08166 
1 1 1  -21    1   10 o   29.147   6.3469   13.391   4.6943   18.125   6.8336   9.1609   6.4596   32.320   8.1095   22.995   8.3408 9.324829 11.63329 
1 1 1  -21    1   11 o   18.837   6.5508   5.4833   3.9470   4.0207   5.5210   7.0120   5.6447   17.993   7.3708   20.790   7.7526 -2.797255 10.69727 
1 1 1  -21    1   12 o   10.411   4.9647  -3.7673   3.7487  -2.2881   5.6273  -4.9475   5.0264   13.872   6.4460   11.848   5.6767 2.023988 8.589236 
1 1 1  -21    2    1 o   23.595   8.6538   9.0243   6.9812   9.0243   6.9812   0.0000   0.0000   23.595   8.6538  ?   ?  0.000000 8.653802 
1 1 1  -21    2    2 o   15.637   6.4582   2.0681   4.2828   1.7214   6.2447   2.3759   5.8848   17.352   7.5054   17.484   7.4177 -0.1320095 10.55245 
1 1 1  -21    2    3 o   49.433   4.5958   34.536   5.8650   42.962   9.2788   28.929   7.5687   52.839   6.8880   43.224   6.9399 9.614899 9.777907 
1 1 1  -21    2    4 o   20.715   7.0483   6.5987   4.5610   5.8399   6.6949   7.2559   6.2306   20.649   8.2389   21.727   8.1365 -1.077890 11.57938 
1 1 1  -21    2    5 o   20.383   6.9058   6.3845   4.3782  -0.9797   6.1871   13.771   6.1965   15.538   7.0470   28.639   7.9849 -13.10135 10.64989 
1 1 1  -21    2    6 o   12.372   5.5960  -1.1056   3.8708  -2.2540   6.2124  -0.3768   4.9488   14.848   6.8550   14.403   6.4359 0.4448919 9.402734 
1 1 1  -21    2    7 o   14.091   6.0947   0.7111   4.1174  -0.9059   5.7919   2.3631   5.8543   15.031   6.8175   17.204   7.3515 -2.173496 10.02610 
1 1 1  -21    2    8 o   19.121   6.8382   5.5274   4.3239  -2.4529   5.8778   14.940   6.3833   14.248   6.6096   29.440   8.0647 -15.19138 10.42719 
1 1 1  -21    2    9 o   16.611   6.5097   3.4972   4.1108  -3.9735   5.8761   10.658   5.7530   13.462   6.3600   24.812   7.8914 -11.34942 10.13529 
1 1 1  -21    2   10 o   22.718   6.7023   8.4226   4.2487   4.7445   5.9764   12.181   6.0414   18.828   7.6857   26.229   8.0496 -7.401230 11.12949 
1 1 1  -21    2   11 f   26.300   6.4490   11.146   4.3954   19.112   6.5592   4.6534   5.9216   33.461   7.6700   18.648   7.6357 14.81282 10.82281 
1 1 1  -21    2   12 o   26.313   6.4641   11.232   4.4099   7.7444   6.0770   15.112   6.4094   21.302   8.0242   28.964   8.1372 -7.661169 11.42808 
1 1 1  -21    3    1 o   33.522   5.9110   16.864   4.9855   19.975   7.5817   14.493   6.6174   34.244   8.5142   29.196   8.2913 5.047869 11.88434 
1 1 1  -21    3    2 o   12.800   5.9286  -2.5096   4.7026   10.150   9.4276  -6.7029   5.4259   24.512   9.7780   11.911   5.7554 12.60072 11.34608 
1 1 1  -21    3    3 o   45.121   4.8947   29.222   5.6752   24.920   8.2036   33.171   7.8592   38.451   8.4044   46.418   6.6754 -7.967384 10.73284 
1 1 1  -21    3    4 o   27.994   6.6143   12.318   4.7588   10.696   6.8362   13.843   6.6285   24.899   8.6234   28.308   8.3770 -3.409088 12.02237 
1 1 1  -21    3    5 o   23.927   6.6339   9.0906   4.2896   14.157   6.7784   5.7064   5.5401   28.443   8.4837   19.838   7.6163 8.604649 11.40087 
1 1 1  -21    3    6 o   29.308   6.3672   13.413   4.7340   10.261   6.8527   16.290   6.5474   24.256   8.6157   30.894   8.0382 -6.638174 11.78319 
1 1 1  -21    3    7 o   13.653   5.9141   0.6168   3.8884   4.3432   5.7824  -2.4593   5.2536   18.583   7.5698   13.453   6.2435 5.129943 9.812384 
1 1 1  -21    3    8 o   18.289   6.6624   4.9689   4.1279   5.7232   6.1240   4.3408   5.5881   19.801   7.8863   18.366   7.4568 1.434454 10.85351 
1 1 1  -21    3    9 o   23.669   6.6654   9.1497   4.2953   13.001   6.3062   5.8170   5.8665   26.907   8.2186   19.664   7.7544 7.242605 11.29938 
1 1 1  -21    3   10 o   33.096   5.6963   16.779   4.7458   14.924   6.8121   18.529   6.6153   28.445   8.5094   32.681   7.8495 -4.236134 11.57683 
1 1 1  -21    3   11 o   31.177   6.0737   15.279   4.7674   16.262   6.7875   14.321   6.6976   29.804   8.3738   27.768   8.4671 2.035738 11.90852 
1 1 1  -21    4    1 o   15.531   6.5245   1.8519   4.4810  -0.9439   6.8927   3.8986   5.8973   16.223   7.3885   18.471   7.5981 -2.248337 10.59820 
1 1 1  -21    4    2 o   41.338   6.3906   26.207   6.6764   32.237   12.216   23.639   7.9725   39.596   11.272   37.243   8.3974 2.352249 14.05629 
1 1 1  -21    4    3 o   19.433   6.9994   5.6785   4.5377   2.9033   6.7698   7.9425   6.1146   18.305   7.8657   22.113   8.1006 -3.808558 11.29109 
1 1 1  -21    4    4 o   14.761   6.1861   1.6485   4.0125  -1.1232   6.0090   3.8788   5.3902   15.126   6.8928   18.009   7.3193 -2.883090 10.05395 
1 1 1  -21    4    5 o   18.397   6.8530   4.8940   4.4084   4.5180   6.3769   5.2381   6.1010   19.075   7.8796   19.511   7.8370 -0.4361916 11.11337 
1 1 1  -21    4    6 o   50.498   4.4154   36.320   5.7644   36.419   8.4029   36.232   7.9225   47.865   6.9234   48.302   6.4412 -0.4367104 9.456367 
1 1 1  -21    4    7 o   16.111   6.3560   3.1900   3.9429   10.046   6.0224  -1.9534   5.2164   23.917   8.0993   13.597   6.2789 10.32028 10.24804 
1 1 1  -21    4    8 o   11.499   5.3289  -2.0214   3.8072   4.0808   6.0987  -5.9182   4.8736   18.297   7.6439   11.222   5.4300 7.074703 9.376245 
1 1 1  -21    4    9 o   17.846   6.7822   4.6575   4.3655   6.1346   6.4355   3.3984   5.9416   19.970   8.0392   17.613   7.4620 2.356918 10.96861 
1 1 1  -21    4   10 o   23.066   6.8479   8.9115   4.4241   2.7001   6.4560   14.411   6.0746   17.403   7.5792   28.435   7.8982 -11.03293 10.94647 
1 1 1  -21    4   11 o   15.666   6.3673   2.8670   4.0797   5.5682   6.5517   1.1563   5.2139   19.349   7.9893   15.285   6.7297 4.063659 10.44597 
1 1 1  -21    5    1 o   14.173   6.1661   0.6306   4.2638  -2.2191   5.9608   3.6164   6.1014   14.468   6.6920   18.244   7.6358 -3.776152 10.15324 
1 1 1  -21    5    2 o   22.982   8.6511   9.0187   7.0615   9.0187   7.0615   0.0000   0.0000   22.982   8.6511  ?   ?  0.000000 8.651143 
1 1 1  -21    5    3 o   29.612   6.5456   13.899   4.9272   5.2808   6.8047   23.398   7.1438   19.824   8.1590   37.679   7.5234 -17.85479 11.09826 
1 1 1  -21    5    4 o   29.070   6.1780   13.193   4.5456   15.585   6.5266   10.940   6.3346   29.852   8.1452   24.857   8.3071 4.994631 11.63412 
1 1 1  -21    5    5 o   16.294   6.4926   3.2027   4.1524   6.8700   5.8154  -0.6118   5.9310   20.702   7.8374   15.168   6.8871 5.533966 10.43350 
1 1 1  -21    5    6 f   19.076   6.8114   5.6733   4.2884   4.2680   6.5244   6.7423   5.6903   18.697   7.8645   20.456   7.7506 -1.759226 11.04189 
1 1 1  -21    5    7 o   13.728   6.0345   0.4336   4.1778  -9.1244   6.0168   9.3315   5.8054   11.635   5.7163   22.989   7.9476 -11.35359 9.789803 
1 1 1  -21    5    8 o   20.781   6.6488   7.0855   4.0792   8.7425   6.3055   5.8929   5.3495   22.180   8.2090   19.391   7.4738 2.789577 11.10163 
1 1 1  -21    5    9 o   54.433   4.4172   42.751   6.2251   48.001   9.4926   38.789   8.2457   54.328   6.8423   49.152   6.5897 5.176155 9.499571 
1 1 1  -21    5   10 o   36.057   5.4964   19.926   5.0120   25.575   7.5958   15.569   6.6700   38.137   7.8871   28.806   8.3690 9.330597 11.49984 
1 1 1  -21    6    1 o   14.075   6.1514   0.5790   4.2864  -1.4485   6.4089   2.2201   5.7657   15.228   7.0060   16.811   7.2418 -1.582955 10.07610 
1 1 1  -21    6    2 o   19.307   6.8891   5.8049   4.3862   8.6928   6.3120   3.1082   6.0995   22.451   8.2295   17.672   7.5263 4.779615 11.15210 
1 1 1  -21    6    3 o   11.831   5.6970  -5.6244   5.2083   0.0000   0.0000  -5.6244   5.2083  ?   ?    11.831   5.6970 0.000000 5.697018 
1 1 1  -21    6    4 o   18.615   6.8678   5.2873   4.4065   7.6471   6.7776   3.5595   5.7995   21.368   8.3629   17.701   7.4287 3.666681 11.18584 
1 1 1  -21    6    5 o   12.231   5.6172  -1.5238   4.0957   0.3499   6.0557  -3.1035   5.5604   15.693   7.0578   13.335   6.2647 2.358473 9.437101 
1 1 1  -21    6    6 o   22.735   6.9281   8.6907   4.4851   8.6147   6.7118   8.7520   6.0289   22.012   8.3991   22.223   8.0584 -0.2114601 11.63966 
1 1 1  -21    6    7 o   13.306   5.8967   0.1566   4.0675  -1.3553   6.3958   1.1834   5.2707   15.013   6.9397   15.387   6.7705 -0.3738956 9.695264 
1 1 1  -21    6    8 o   12.624   5.7215  -0.7529   4.0701   1.1190   6.3516  -2.0572   5.3017   16.242   7.2719   13.440   6.2491 2.801958 9.588141 
1 1 1  -21    6    9 o   18.272   6.7009   5.2811   4.1857   8.1366   6.5137   3.2725   5.4630   21.274   8.2338   16.937   7.1641 4.337574 10.91419 
1 1 1  -21    7    1 o   19.449   7.0195   6.0173   4.5668   11.690   7.0073   1.8283   6.0213   24.920   8.7249   16.598   7.2716 8.322449 11.35783 
1 1 1  -21    7    2 f   20.400   7.0355   6.8434   4.5481   12.936   6.7600   1.8046   6.1476   26.259   8.5729   16.653   7.3203 9.605543 11.27300 
1 1 1  -21    7    3 o   15.153   7.0057  -1.4305   6.5216  -1.4305   6.5216   0.0000   0.0000   15.153   7.0057  ?   ?  0.000000 7.005700 
1 1 1  -21    7    4 o   17.714   6.8685   4.5439   4.5392  -1.8955   6.5324   10.556   6.3121   14.905   6.9324   23.907   8.2858 -9.001821 10.80340 
1 1 1  -21    7    5 o   21.847   7.2182   8.1925   4.7871   15.028   7.6506   3.7939   6.1370   27.382   9.1289   17.860   7.5761 9.521921 11.86314 
1 1 1  -21    7    6 o   23.042   7.0351   9.1091   4.6216   12.972   7.1741   6.3690   6.0424   25.639   8.8366   19.804   7.8507 5.834770 11.82022 
1 1 1  -21    7    7 f   11.810   5.4701  -1.7968   4.0031  -0.3989   5.9512  -2.9520   5.4099   14.952   6.8312   13.069   6.1522 1.883202 9.193192 
1 1 1  -21    8    1 o   11.761   5.4694  -2.1333   4.0640   0.1367   6.5088  -3.5837   5.2028   15.880   7.2119   12.597   5.9614 3.282728 9.356859 
1 1 1  -21    8    2 o   12.013   5.5592  -1.8305   4.1206  -9.4127   6.3364   3.7259   5.4242   11.863   5.8357   17.383   7.2310 -5.520400 9.292014 
1 1 1  -21    8    3 o   17.805   6.9727   4.6459   4.7137   6.4924   6.9733   3.0923   6.3963   20.108   8.2657   17.478   7.5781 2.629322 11.21382 
1 1 1  -21    8    4 f   15.431   6.4801   2.3779   4.4178   11.685   7.0267  -3.7057   5.6810   24.395   8.7181   13.063   6.1956 11.33253 10.69532 
1 1 1  -21    8    5 o   27.784   6.6503   12.898   4.7611   15.798   7.2047   10.651   6.3437   28.206   8.8129   23.621   8.2997 4.585127 12.10589 
1 1 1  -21    9    1 o   22.418   7.0199   8.6852   4.5685   5.1809   6.8837   11.444   6.1075   19.004   8.0404   24.637   8.1538 -5.633638 11.45127 
1 1 1  -20  -11    2 o   9.6086   4.7192  -7.3072   4.0904  -2.8890   5.5629 -12.5078   6.0354   13.829   6.4205   10.961   5.4461 2.868585 8.419188 
1 1 1  -20  -11    3 o   48.901   4.8676   34.106   6.1336   30.485   8.2760   38.518   9.1360   43.839   7.4984   49.604   7.2681 -5.765587 10.44275 
1 1 1  -20  -11    4 f   26.525   6.6973   11.017   4.6401   8.5529   6.7134   13.271   6.4206   23.083   8.4831   28.068   8.2273 -4.985378 11.81744 
1 1 1  -20  -11    5 o   47.589   4.8438   32.295   5.9359   38.540   8.6823   26.815   8.1338   50.092   6.8139   40.601   7.9556 9.490204 10.47476 
1 1 1  -20  -11    6 o   16.641   6.7324   2.8869   4.5377   3.4326   6.5089   2.3708   6.3295   18.718   7.8634   17.826   7.6312 0.8920269 10.95758 
1 1 1  -20  -11    7 o   20.533   7.0543   6.4467   4.5703   1.2497   6.1697   12.766   6.8035   16.911   7.3859   27.232   8.5730 -10.32142 11.31583 
1 1 1  -20  -11    8 o   33.491   6.0584   16.937   5.1038   21.195   7.5116   13.285   6.9562   35.601   8.2420   27.665   8.6621 7.936281 11.95667 
1 1 1  -20  -10    1 o   36.959   5.6734   20.107   5.3009   22.838   8.0607   18.027   7.0364   36.950   8.5268   32.971   8.2048 3.978863 11.83319 
1 1 1  -20  -10    2 o   39.098   5.5010   22.321   5.4616   21.334   7.7891   23.276   7.6601   35.720   8.4772   37.838   8.0020 -2.117832 11.65739 
1 1 1  -20  -10    3 o   14.786   6.4300   0.5353   4.6324  -0.8655   6.6208   1.8787   6.4838   16.203   7.3246   17.716   7.6554 -1.513262 10.59505 
1 1 1  -20  -10    4 o   32.460   6.2163   15.925   5.0776   12.122   7.2201   19.646   7.1422   26.590   8.8686   34.615   8.0526 -8.024794 11.97897 
1 1 1  -20  -10    5 o   39.378   5.4370   22.597   5.4420   18.233   7.6055   27.175   7.7902   32.648   8.7447   41.471   7.4678 -8.822277 11.49949 
1 1 1  -20  -10    6 o   51.571   4.5532   37.461   6.0692   38.128   8.3838   36.726   8.7975   50.172   6.5552   48.641   7.1381 1.531532 9.691407 
1 1 1  -20  -10    7 o   20.979   6.9614   6.7672   4.4508   8.0331   6.4771   5.6347   6.1263   22.598   8.3283   20.291   7.9483 2.306416 11.51240 
1 1 1  -20  -10    9 o   25.082   7.5908   10.268   5.3978   16.064   10.271   8.0567   6.3445   28.851   10.510   22.537   8.2522 6.314089 13.36218 
1 1 1  -20  -10   10 o   15.480   6.3984   2.0421   4.2086  -3.4689   6.0659   7.1574   5.8441   14.151   6.6145   21.522   7.9140 -7.371669 10.31427 
1 1 1  -20  -10   11 o   20.494   6.5544   6.4786   3.9645   6.6810   5.6963   6.2884   5.5212   20.961   7.7935   20.517   7.6641 0.4431839 10.93054 
1 1 1  -20   -9    1 o   28.484   6.4956   12.432   4.7247   12.865   7.0873   12.086   6.3386   27.536   8.7590   27.016   8.2369 0.5207062 12.02360 
1 1 1  -20   -9    2 o   14.679   6.1664   1.3120   4.0025   0.6072   5.9473   1.8955   5.4113   16.441   7.2142   16.791   7.1177 -0.3493996 10.13445 
1 1 1  -20   -9    3 o   61.307   4.2321   52.123   6.7343   53.481   9.5111   50.758   9.5365   60.239   6.1313   58.439   6.3509 1.799583 8.827658 
1 1 1  -20   -9    4 o   19.067   6.7204   5.2001   4.1616   1.2200   5.8271   9.3435   5.9455   16.737   7.2448   24.135   8.0476 -7.398252 10.82829 
1 1 1  -20   -9    5 o   13.241   5.8677  -0.4428   4.0270  -0.9307   5.7886   0.0147   5.6059   15.304   6.8897   15.674   6.9356 -0.3706694 9.776023 
1 1 1  -20   -9    6 o   75.729   3.9513   78.917   7.7873   68.222   10.681   91.054   11.378   68.090   6.0704   79.479   5.5158 -11.38930 8.202064 
1 1 1  -20   -9    9 o   55.230   4.2116   42.523   6.0288   44.572   8.7735   40.690   8.2984   54.544   6.2736   52.158   6.2146 2.385761 8.830588 
1 1 1  -20   -9   10 o   26.135   6.4299   10.586   4.3584   8.3030   6.0511   13.046   6.2829   22.763   8.0949   27.873   8.1297 -5.109873 11.47256 
1 1 1  -20   -9   11 o   18.839   6.6090   5.2011   4.0216   6.0364   6.0680   4.5468   5.3703   20.530   7.9468   18.811   7.4189 1.718754 10.87156 
1 1 1  -20   -9   12 o   30.973   6.1001   14.598   4.7586   20.086   6.9758   9.8217   6.5079   34.943   7.8374   24.163   8.4112 10.78081 11.49666 
1 1 1  -20   -8    1 o   23.795   7.0400   8.7821   4.6818   10.117   6.7195   7.5223   6.5268   25.019   8.5548   22.472   8.3449 2.547050 11.95085 
1 1 1  -20   -8    2 f   40.107   5.3647   23.124   5.4782   22.076   8.0625   24.022   7.4665   36.699   8.5682   39.230   7.5621 -2.531609 11.42801 
1 1 1  -20   -8    3 o   82.735   5.6245   98.240   12.080   98.240   12.080   0.0000   0.0000   82.735   5.6245  ?   ?  0.000000 5.624469 
1 1 1  -20   -8    4 o   23.357   7.0163   8.4154   4.6243   17.188   7.1309   2.0489   6.0747   32.422   8.3660   17.672   7.5182 14.75074 11.24782 
1 1 1  -20   -8    5 o   61.032   6.1321   54.556   9.6415   54.556   9.6415   0.0000   0.0000   61.032   6.1321  ?   ?  0.000000 6.132108 
1 1 1  -20   -8    6 o   13.213   5.8312  -0.3492   3.9376   1.1259   5.6743  -1.7193   5.4687   16.572   7.1613   14.496   6.5940 2.076141 9.734742 
1 1 1  -20   -8    8 o   27.869   6.2859   11.788   4.4659   12.481   6.5676   11.192   6.0908   27.400   8.3902   26.157   8.0916 1.242754 11.65633 
1 1 1  -20   -8    9 o   47.812   4.4648   32.053   5.5103   24.467   7.4797   41.058   8.1488   39.334   7.5562   52.751   6.0232 -13.41730 9.663046 
1 1 1  -20   -8   10 o   26.059   6.4962   10.508   4.4055   12.601   6.6281   8.8516   5.8965   27.300   8.4403   23.433   8.0138 3.867380 11.63871 
1 1 1  -20   -8   11 o   12.141   5.4912  -1.1729   3.7268  -7.5189   5.1881   5.5930   5.3570   11.282   5.4922   19.844   7.5199 -8.561900 9.311972 
1 1 1  -20   -8   12 o   55.477   4.1575   42.955   5.9796   45.467   8.7007   40.705   8.2316   55.066   6.1557   52.062   6.1747 3.003269 8.718907 
1 1 1  -20   -8   13 f   13.142   5.7231   0.2426   3.6806   3.0861   5.5049  -2.0560   4.9495   17.579   7.2961   13.390   6.1591 4.188567 9.548155 
1 1 1  -20   -8   14 o   12.921   5.6681   0.0347   3.6691  -4.7030   5.4040   4.0863   4.9975   12.654   6.0136   18.017   7.1405 -5.363289 9.335363 
1 1 1  -20   -7    1 o   29.670   6.4689   13.231   4.8710   8.4768   7.0415   17.593   6.7454   23.686   8.6905   33.368   7.8687 -9.681826 11.72348 
1 1 1  -20   -7    2 o   11.731   5.4574  -2.8886   4.0521  -2.1412   5.7837  -3.6090   5.6787   14.772   6.7434   13.860   6.4520 0.9124794 9.332870 
1 1 1  -20   -7    3 o   54.956   4.3447   41.726   6.1846   50.102   9.4258   35.394   8.1955   58.605   6.2554   48.915   6.5827 9.689682 9.080885 
1 1 1  -20   -7    4 o   46.677   4.5661   30.340   5.4947   28.009   7.6889   32.774   7.8552   43.051   7.0854   47.049   6.5725 -3.998272 9.664439 
1 1 1  -20   -7    5 o   78.109   5.6247   87.104   11.397   87.104   11.397   0.0000   0.0000   78.109   5.6247  ?   ?  0.000000 5.624668 
1 1 1  -20   -7    8 o   17.919   6.6712   4.1792   4.1765   5.3933   5.7978   2.8695   6.0216   20.191   7.7811   18.216   7.6015 1.975557 10.87788 
1 1 1  -20   -7    9 o   46.503   4.5028   30.280   5.3999   33.227   8.0765   27.897   7.2614   46.843   6.8010   42.969   6.6886 3.873665 9.538930 
1 1 1  -20   -7   10 o   20.297   6.5342   6.2037   3.9353   3.8405   6.1676   7.8263   5.1108   18.943   7.7787   22.397   7.4611 -3.454050 10.77848 
1 1 1  -20   -7   11 o   21.067   6.6103   6.8046   4.0487   19.515   6.6367  -0.7293   5.1096   34.985   7.4900   14.510   6.5076 20.47483 9.922125 
1 1 1  -20   -7   12 o   51.498   4.2134   37.063   5.6169   32.390   8.0923   41.406   7.8026   45.629   7.0157   53.036   5.7242 -7.407784 9.054651 
1 1 1  -20   -7   13 o   9.2327   4.5165  -6.1115   3.6334  -3.6692   5.5372  -7.9583   4.8149   13.350   6.2656   10.532   5.1621 2.818254 8.118147 
1 1 1  -20   -7   14 o   18.469   6.4386   5.0263   3.8140   1.5603   5.5236   8.1847   5.2729   16.390   7.0741   22.471   7.5787 -6.081133 10.36723 
1 1 1  -20   -6    1 o   30.441   5.8389   13.526   4.4729   13.125   6.6397   13.859   6.0524   28.627   8.3594   29.762   7.7211 -1.134647 11.37958 
1 1 1  -20   -6    2 o   28.207   6.2430   11.808   4.4772   8.7688   6.7114   14.245   6.0099   24.066   8.5288   30.265   7.6112 -6.198538 11.43113 
1 1 1  -20   -6    3 o   64.268   3.9679   56.341   6.6271   63.261   10.058   51.033   8.8097   66.498   5.8515   59.813   5.7092 6.684608 8.175292 
1 1 1  -20   -6    4 o   27.152   6.3649   11.007   4.4347   10.200   6.3930   11.755   6.1568   25.507   8.3374   27.280   8.0736 -1.773041 11.60585 
1 1 1  -20   -6    5 o   20.196   6.7332   5.8927   4.1619   8.0066   6.3501   4.3008   5.5105   23.206   8.2883   19.209   7.5344 3.997215 11.20100 
1 1 1  -20   -6    7 o   22.821   6.6591   7.8696   4.2146   16.878   6.8492   2.3794   5.3468   32.533   8.0944   17.317   7.1893 15.21594 10.82613 
1 1 1  -20   -6    8 o   15.142   6.1977   1.8216   3.8993   7.5162   6.1171  -2.0759   5.0607   22.485   8.1227   13.786   6.2990 8.698684 10.27887 
1 1 1  -20   -6    9 o   19.576   6.6066   5.5642   4.0070   10.417   6.1676   2.0200   5.2709   25.466   8.1784   16.854   7.0780 8.612103 10.81592 
1 1 1  -20   -6   10 o   43.594   7.1154   29.190   7.8211   29.190   7.8211   0.0000   0.0000   43.594   7.1154  ?   ?  0.000000 7.115386 
1 1 1  -20   -6   11 o   15.901   6.3381   2.6297   3.9584   4.1333   5.8362   1.3487   5.3869   18.924   7.6426   16.311   7.0129 2.613348 10.37255 
1 1 1  -20   -6   12 o   26.222   6.2176   10.528   4.1931   14.900   6.3717   7.1889   5.5688   29.997   7.9903   21.602   7.7568 8.394926 11.13611 
1 1 1  -20   -6   13 o   29.326   5.6490   12.857   4.1694   16.806   6.4476   10.018   5.4660   31.911   7.8021   24.667   7.6711 7.243862 10.94155 
1 1 1  -20   -6   14 o   33.878   5.3430   16.907   4.5705   13.544   6.6176   19.975   6.3199   27.958   8.3922   35.460   7.0727 -7.501329 10.97510 
1 1 1  -20   -6   15 o   16.347   6.3129   3.3387   3.8225   7.5519   5.6888  -0.1295   5.1614   21.687   7.8333   14.782   6.5913 6.905339 10.23748 
1 1 1  -20   -5    1 o   53.243   4.2975   38.961   5.9246   38.653   8.7622   39.220   8.0415   51.284   6.7028   52.223   6.0057 -0.9389114 8.999770 
1 1 1  -20   -5    2 o   25.457   6.3374   9.6499   4.1968   10.205   6.3944   9.2297   5.5625   25.599   8.3369   24.546   7.7547 1.053070 11.38593 
1 1 1  -20   -5    3 o   27.548   6.5105   11.341   4.6097   19.316   7.1771   5.7417   6.0141   35.189   7.9922   20.968   7.9625 14.22076 11.28167 
1 1 1  -20   -5    4 o   41.202   4.8953   23.782   5.1642   14.504   7.2891   33.133   7.3176   29.951   8.7623   47.974   5.9699 -18.02249 10.60275 
1 1 1  -20   -5    7 o   29.428   6.0706   12.772   4.5106   9.1807   6.5967   15.925   6.1814   24.413   8.4700   32.060   7.5140 -7.647181 11.32261 
1 1 1  -20   -5    8 o   27.562   6.1673   11.310   4.3282   17.068   6.7926   7.3738   5.6159   32.805   8.0004   22.288   7.8104 10.51647 11.18079 
1 1 1  -20   -5    9 f   70.735   3.8420   68.304   7.0705   64.083   9.9319   72.642   10.068   66.744   5.7543   71.429   5.4380 -4.685188 7.917341 
1 1 1  -20   -5   10 f   35.752   5.3037   18.400   4.8017   23.000   7.0935   14.510   6.5235   38.561   7.3115   29.874   8.1400 8.686983 10.94156 
1 1 1  -20   -5   11 o   38.685   4.8327   21.267   4.7757   23.668   6.8982   19.056   6.6183   39.231   6.9893   34.691   7.5220 4.539745 10.26794 
1 1 1  -20   -5   12 o   19.989   6.6427   6.0104   4.0520   9.2388   6.0630   3.4048   5.4470   23.845   8.1263   17.958   7.3347 5.887720 10.94689 
1 1 1  -20   -5   13 o   31.297   7.9692   16.273   6.5307   16.273   6.5307   0.0000   0.0000   31.297   7.9692  ?   ?  0.000000 7.969163 
1 1 1  -20   -5   14 o   37.962   4.7894   20.724   4.6425   27.509   6.9868   15.361   6.2121   42.257   6.5426   30.348   7.7967 11.90934 10.17810 
1 1 1  -20   -5   15 f   35.218   5.2463   18.239   4.6779   28.443   6.9595   9.8306   6.3179   43.032   6.3867   23.992   8.2911 19.03953 10.46581 
1 1 1  -20   -5   16 o   10.375   4.8790  -2.7842   3.3861  -3.1234   4.8636  -2.4652   4.7170   12.588   5.8963   12.731   5.9111 -0.1426468 8.349092 
1 1 1  -20   -4    1 o   30.455   6.3281   13.689   4.8686   7.4062   6.5834   21.271   7.2326   22.843   8.3997   37.248   7.6901 -14.40499 11.38829 
1 1 1  -20   -4    2 o   18.167   6.5806   4.2915   4.0189   3.9375   6.1951   4.5488   5.2809   19.546   7.8810   19.379   7.4369 0.1678276 10.83589 
1 1 1  -20   -4    3 o   36.829   5.1172   19.139   4.7888   17.778   6.8482   20.441   6.6990   33.838   7.8941   36.813   7.2260 -2.974937 10.70193 
1 1 1  -20   -4    4 o   44.717   4.7070   27.801   5.4143   28.925   8.0355   26.865   7.3273   43.904   7.2623   42.607   6.8148 1.296169 9.959001 
1 1 1  -20   -4    7 o   51.131   4.3162   36.033   5.7095   43.123   8.6586   30.577   7.5946   54.528   6.1901   45.552   6.5745 8.976307 9.030032 
1 1 1  -20   -4    8 o   12.429   5.5959  -1.2358   3.8193  -4.5142   5.4729   1.8764   5.3323   13.150   6.1898   16.928   7.1145 -3.777185 9.430320 
1 1 1  -20   -4    9 o   21.111   6.5015   6.6393   3.9371   5.4538   5.8736   7.6065   5.3055   20.431   7.8426   22.455   7.6020 -2.024031 10.92225 
1 1 1  -20   -4   10 o   13.418   5.8224   0.1674   3.7819  -5.0506   5.6815   4.3192   5.0678   13.132   6.2190   18.737   7.2597 -5.605371 9.559190 
1 1 1  -20   -4   11 o   14.801   6.0890   1.6966   3.7879  -5.5220   5.6020   7.7770   5.1414   12.769   6.0838   22.436   7.4839 -9.666880 9.644733 
1 1 1  -20   -4   12 o   29.802   5.6801   13.169   4.2593   9.4970   6.3495   16.173   5.7433   24.136   8.3135   32.145   7.0367 -8.008673 10.89168 
1 1 1  -20   -4   13 o   23.953   6.4813   8.9406   4.1528   2.3909   6.3585   13.813   5.4840   17.848   7.6448   29.373   7.2039 -11.52577 10.50424 
1 1 1  -20   -4   14 o   43.308   4.5195   26.644   5.0363   30.862   7.7194   23.518   6.6455   44.469   6.8683   38.796   6.8074 5.673615 9.670298 
1 1 1  -20   -4   15 o   26.336   6.1526   10.769   4.1552   10.368   5.9038   11.162   5.8493   24.660   8.0097   25.591   7.9318 -0.9303932 11.27247 
1 1 1  -20   -4   16 o   40.029   4.6481   23.047   4.7685   32.530   7.2644   15.867   6.3209   46.105   6.1898   30.530   7.8758 15.57421 10.01707 
1 1 1  -20   -3    1 o   38.059   5.4573   20.585   5.2688   13.249   7.3565   28.312   7.5498   28.761   8.8919   43.824   6.8185 -15.06245 11.20529 
1 1 1  -20   -3    2 o   32.353   6.0273   15.220   4.9051   19.339   6.9648   11.165   6.9093   35.506   7.7305   26.690   8.6648 8.815769 11.61205 
1 1 1  -20   -3    3 o   28.066   6.2719   11.622   4.4812   10.416   6.2386   12.908   6.4410   25.936   8.2144   28.681   8.1921 -2.745623 11.60116 
1 1 1  -20   -3    4 o   41.809   4.8741   24.410   5.2219   23.858   7.3468   24.973   7.4237   39.792   7.3402   40.810   7.2303 -1.017624 10.30318 
1 1 1  -20   -3    7 o   33.118   5.6557   15.845   4.7159   14.196   6.5442   17.627   6.8018   29.893   8.1561   33.556   7.8938 -3.662888 11.35057 
1 1 1  -20   -3    8 o   15.409   6.2543   1.9955   3.9299  -0.6394   6.0023   3.9723   5.1991   15.953   7.1112   18.633   7.3152 -2.679279 10.20199 
1 1 1  -20   -3    9 o   25.855   6.2880   10.029   4.2049   9.9023   6.4258   10.123   5.5607   25.045   8.3667   25.412   7.7076 -0.3678246 11.37582 
1 1 1  -20   -3   10 o   18.056   6.4245   4.4509   3.8119   2.3633   6.0793   5.8035   4.8934   17.945   7.5723   20.220   7.2700 -2.275017 10.49727 
1 1 1  -20   -3   11 o   27.772   6.0433   11.556   4.2584   12.608   6.3649   10.703   5.7297   27.729   8.2095   25.804   7.8233 1.924961 11.34015 
1 1 1  -20   -3   12 o   29.880   5.6431   13.209   4.2421   11.046   6.1858   15.129   5.8285   25.853   8.1787   30.851   7.3406 -4.998444 10.98979 
1 1 1  -20   -3   13 o   15.977   6.1653   3.0530   3.6437   1.7350   5.7526   3.9360   4.7086   16.840   7.2439   17.796   6.9690 -0.9561501 10.05194 
1 1 1  -20   -3   14 o   20.295   6.3856   6.3616   3.7751   11.487   6.5356   3.7950   4.6246   25.769   8.4302   17.489   6.8887 8.280083 10.88676 
1 1 1  -20   -3   15 o   34.797   5.1754   17.802   4.5599   15.509   6.5820   19.917   6.3231   29.950   8.1829   35.188   7.1252 -5.237787 10.85022 
1 1 1  -20   -3   16 o   21.472   6.5344   7.3404   3.9918   5.5719   5.6622   9.0880   5.6285   19.580   7.6491   23.170   7.8300 -3.590584 10.94618 
1 1 1  -20   -2    1 o   39.722   5.0959   22.156   5.1644   23.402   7.5306   21.050   7.0959   39.261   7.6195   37.229   7.5565 2.031342 10.73116 
1 1 1  -20   -2    2 o   36.985   5.4393   19.426   5.0968   18.132   7.2309   20.703   7.1852   34.057   8.2232   36.805   7.7217 -2.748558 11.28032 
1 1 1  -20   -2    3 o   46.960   4.4449   30.378   5.3862   34.016   8.0014   27.364   7.2836   48.362   6.4999   43.199   6.6711 5.163414 9.314086 
1 1 1  -20   -2    4 o   20.096   6.8174   5.7025   4.2670   0.4752   5.7643   12.040   6.3467   16.516   7.1773   27.729   8.1947 -11.21286 10.89342 
1 1 1  -20   -2    7 o   29.831   6.3475   13.222   4.7930   10.843   7.3966   14.943   6.2930   26.133   8.9745   30.895   7.7988 -4.761610 11.88961 
1 1 1  -20   -2    8 o   11.972   5.5057  -2.2402   3.9530  -4.1254   5.8506  -0.6568   5.3620   13.867   6.4863   15.132   6.7348 -1.265014 9.350417 
1 1 1  -20   -2    9 o   36.988   5.3244   19.583   4.9949   15.110   7.3836   23.358   6.7825   30.246   8.8105   39.411   6.8378 -9.165173 11.15264 
1 1 1  -20   -2   10 o   47.548   4.2948   31.336   5.2754   32.090   7.9656   30.747   7.0408   46.226   6.8018   45.867   6.0237 0.3591232 9.085670 
1 1 1  -20   -2   11 o   32.395   5.5346   15.321   4.5140   23.105   7.0560   9.9285   5.8732   38.598   7.2666   24.858   7.9805 13.73975 10.79319 
1 1 1  -20   -2   12 f   35.279   5.0387   17.902   4.5103   20.802   7.2644   16.083   5.7536   35.776   7.9785   32.041   7.0660 3.734970 10.65763 
1 1 1  -20   -2   13 o   14.518   6.0991   1.3833   3.9160  -4.4228   5.6811   6.6395   5.4054   13.220   6.2482   20.898   7.6223 -7.677445 9.855926 
1 1 1  -20   -2   14 o   18.696   6.5190   5.1954   3.9100   4.2770   5.8776   5.9245   5.2368   18.751   7.6344   19.958   7.4623 -1.206766 10.67567 
1 1 1  -20   -2   15 f   35.679   5.1454   18.715   4.6557   14.295   6.3888   23.720   6.7986   28.679   8.1475   38.528   7.0153 -9.848957 10.75154 
1 1 1  -20   -2   16 o   15.549   6.1591   2.8075   3.7164  -0.6751   5.3055   6.1625   5.2074   14.491   6.5532   19.963   7.4458 -5.472360 9.918882 
1 1 1  -20   -1    1 o   46.340   5.3601   30.256   6.3669   35.716   11.009   27.512   7.8046   47.286   9.2460   42.948   7.2142 4.338017 11.72750 
1 1 1  -20   -1    2 o   51.535   4.6033   36.663   6.1301   31.572   8.5052   42.168   8.8431   45.971   7.3307   54.002   6.3947 -8.031281 9.727812 
1 1 1  -20   -1    3 o   37.072   5.2248   19.408   4.9180   18.236   7.2778   20.393   6.6719   34.117   8.2574   36.859   7.1895 -2.742176 10.94868 
1 1 1  -20   -1    4 o   29.423   6.3884   12.801   4.7681   9.7753   6.6082   16.087   6.8865   25.236   8.4844   32.004   8.2019 -6.767832 11.80066 
1 1 1  -20   -1    7 o   66.081   4.1233   59.783   7.0802   56.971   10.198   62.400   9.8375   62.602   6.3246   66.104   5.7559 -3.502338 8.551702 
1 1 1  -20   -1    8 o   46.487   4.5196   30.038   5.4176   35.665   8.2577   25.785   7.1784   49.108   6.6065   41.473   6.8681 7.634460 9.529765 
1 1 1  -20   -1    9 o   16.794   6.5461   3.1435   4.1398   0.8807   6.0387   5.1500   5.6862   16.895   7.3443   20.006   7.7070 -3.110872 10.64597 
1 1 1  -20   -1   10 o   39.569   4.9024   22.167   4.9574   29.071   7.6334   17.132   6.5194   43.860   6.8917   32.887   7.7227 10.97298 10.35063 
1 1 1  -20   -1   11 o   44.284   7.1719   30.208   8.0107   30.208   8.0107   0.0000   0.0000   44.284   7.1719  ?   ?  0.000000 7.171926 
1 1 1  -20   -1   12 o   19.136   6.7055   5.3314   4.1393   9.8052   6.6135   2.4501   5.3074   24.396   8.4799   17.045   7.1268 7.350920 11.07701 
1 1 1  -20   -1   13 o   32.149   5.7975   15.492   4.6884   11.135   6.6181   19.882   6.6426   25.490   8.4903   35.106   7.4745 -9.616472 11.31166 
1 1 1  -20   -1   14 o   17.025   6.3562   3.9343   3.7966   3.9098   5.4622   3.9571   5.2807   18.122   7.3668   18.042   7.2755 0.7985497E-01 10.35393 
1 1 1  -20   -1   15 o   28.824   6.1927   12.960   4.5225   13.193   6.5825   12.751   6.2241   27.200   8.4115   26.968   8.1488 0.2317677 11.71140 
1 1 1  -20   -1   16 o   15.086   6.1429   2.3232   3.8060  -3.8103   5.4130   8.3201   5.3524   12.930   6.1072   22.239   7.6344 -9.309151 9.776599 
1 1 1  -20    0    1 o   20.194   7.5207   5.2994   5.3087   5.3861   6.5882   5.1388   8.9644   21.093   8.2480   22.440   9.3120 -1.346661 12.43956 
1 1 1  -20    0    2 o   32.736   5.9625   15.541   4.9096   17.755   6.9086   13.282   6.9782   33.841   7.9520   28.918   8.6038 4.922594 11.71577 
1 1 1  -20    0    3 o   15.068   6.2070   1.5528   3.9425  -7.7298   5.9692   8.7354   5.2508   12.602   6.0760   24.038   7.5256 -11.43581 9.672291 
1 1 1  -20    0    4 o   10.010   4.8361  -5.5078   3.8288  -3.9541   5.7725  -6.7282   5.1161   13.924   6.4897   11.699   5.6368 2.224704 8.595852 
1 1 1  -20    0    5 f   37.160   5.3742   19.644   5.0638   17.620   6.8082   22.150   7.5759   33.648   7.8855   37.816   7.9248 -4.167988 11.17958 
1 1 1  -20    0    8 o   23.603   6.8801   8.5010   4.5012  -1.1281   6.3201   18.413   6.4121   15.994   7.2000   34.553   7.3329 -18.55886 10.27675 
1 1 1  -20    0    9 o   14.740   6.2199   1.1350   4.1021   5.5434   6.2674  -2.1687   5.4257   20.661   8.0541   14.228   6.5090 6.432572 10.35547 
1 1 1  -20    0   10 o   33.697   5.4142   16.452   4.6032   17.020   7.0076   16.020   6.1051   32.278   8.2746   31.896   7.4620 0.3820095 11.14222 
1 1 1  -20    0   11 o   18.502   6.6400   4.7963   4.0802   1.9665   5.9621   7.2892   5.5959   17.365   7.4195   21.852   7.7831 -4.487156 10.75292 
1 1 1  -20    0   12 o   23.827   6.4326   8.8056   4.0962   5.8607   5.8161   11.704   5.7698   20.331   7.8041   26.653   7.7955 -6.322107 11.03055 
1 1 1  -20    0   13 o   13.365   5.7619   0.5610   3.6561   2.3884   5.7830  -0.6557   4.7188   17.232   7.3335   13.917   6.2468 3.315207 9.633404 
1 1 1  -20    0   14 o   51.792   6.2264   40.970   8.2528   40.970   8.2528   0.0000   0.0000   51.792   6.2264  ?   ?  0.000000 6.226434 
1 1 1  -20    0   15 o   13.591   6.2701  -1.9270   5.1832   0.0000   0.0000  -1.9270   5.1832  ?   ?    13.591   6.2701 0.000000 6.270062 
1 1 1  -20    0   16 o   18.382   6.5057   5.1564   3.9039   4.1021   5.5276   6.2056   5.5144   18.032   7.3796   19.933   7.6114 -1.901377 10.60150 
1 1 1  -20    1    1 o   28.857   6.7745   12.495   5.0180   16.011   7.2858   9.3226   6.9212   31.665   8.5918   24.795   8.6717 6.870157 12.20728 
1 1 1  -20    1    2 o   19.225   6.8967   4.9577   4.4014  -4.1406   6.1134   14.749   6.3419   14.306   6.6713   30.789   7.8604 -16.48294 10.30976 
1 1 1  -20    1    3 o   28.583   6.5200   12.176   4.7591   17.479   7.2862   8.2307   6.2851   33.196   8.3983   23.549   8.2621 9.646406 11.78108 
1 1 1  -20    1    4 o   39.967   5.1061   22.515   5.2077   24.011   7.7904   21.306   7.0021   39.473   7.8339   37.415   7.4282 2.057529 10.79573 
1 1 1  -20    1    5 o   47.780   4.6371   31.715   5.7132   36.716   8.2189   27.039   7.9472   50.131   6.4258   42.149   7.4946 7.982304 9.872223 
1 1 1  -20    1    6 o   37.591   10.606   24.998   10.864   24.998   10.864   0.0000   0.0000   37.591   10.606  ?   ?  0.000000 10.60587 
1 1 1  -20    1    9 o   39.179   5.4501   22.148   5.4253   13.562   7.9004   29.809   7.4633   28.220   9.2705   44.616   6.6049 -16.39635 11.38273 
1 1 1  -20    1   10 o   15.794   6.3208   2.4897   3.9529  -1.9822   5.7271   6.5585   5.4628   14.642   6.6943   21.107   7.6681 -6.464535 10.17904 
1 1 1  -20    1   11 o   12.621   5.6615  -0.8803   3.8693   2.2454   5.6329  -3.6728   5.3242   17.191   7.2733   13.147   6.1619 4.043605 9.532586 
1 1 1  -20    1   12 o   38.693   5.0758   21.679   5.0053   16.660   7.0781   26.700   7.0792   31.145   8.4758   41.538   6.7584 -10.39244 10.84041 
1 1 1  -20    1   13 o   17.217   6.5124   3.9875   4.0131   9.5852   6.1668  -0.1243   5.2854   23.748   8.1923   14.918   6.6596 8.830297 10.55765 
1 1 1  -20    1   14 o   17.822   6.4072   4.6671   3.8008  -0.0182   5.2182   9.9615   5.5470   14.802   6.6118   24.136   7.7565 -9.333685 10.19218 
1 1 1  -20    1   15 o   27.823   6.2076   12.219   4.3959   10.937   6.3058   13.431   6.1314   24.681   8.2880   27.573   8.0279 -2.891623 11.53853 
1 1 1  -20    1   16 o   22.820   7.9174   9.1403   5.7639   9.1403   5.7639   0.0000   0.0000   22.820   7.9174  ?   ?  0.000000 7.917375 
1 1 1  -20    2    1 o   17.987   6.7203   4.0159   4.2456   3.4525   6.5266   4.4292   5.5901   19.394   7.9873   19.460   7.6008 -0.6632042E-01 11.02586 
1 1 1  -20    2    2 o   38.163   7.7041   22.392   7.4136   0.0000   0.0000   22.392   7.4136  ?   ?    38.163   7.7041 0.000000 7.704086 
1 1 1  -20    2    3 o   38.729   5.2311   21.258   5.1555   22.398   7.2824   20.113   7.2996   38.246   7.5591   35.877   7.9953 2.368305 11.00295 
1 1 1  -20    2    4 o   18.552   6.6304   4.6311   4.0645   8.4837   6.6310   2.3127   5.1441   23.763   8.4715   17.119   7.0748 6.643930 11.03718 
1 1 1  -20    2    5 o   48.486   4.4558   32.573   5.5789   28.838   7.8083   36.469   7.9738   43.785   7.0696   50.011   6.2411 -6.226288 9.430346 
1 1 1  -20    2    6 o   9.8717   4.7958  -6.0300   3.9017  -7.8176   5.6756  -4.4281   5.3727   12.054   5.8391   13.020   6.1299 -0.9666882 8.465888 
1 1 1  -20    2    7 o   37.529   7.1796   21.592   6.7803   28.202   8.5686   10.521   11.089   42.239   8.0619   26.038   10.528 16.20181 13.26008 
1 1 1  -20    2   11 o   11.552   5.3271  -2.0444   3.7348  -2.0693   5.6622  -2.0252   4.9690   14.370   6.6016   13.479   6.1895 0.8906775 9.049368 
1 1 1  -20    2   12 o   38.159   5.0895   21.205   4.9453   25.201   7.3475   17.896   6.6867   39.567   7.3822   32.679   7.9183 6.888363 10.82576 
1 1 1  -20    2   13 o   44.612   4.4754   28.409   5.1437   36.439   7.8451   22.355   6.8124   48.639   6.3259   37.062   7.2982 11.57773 9.658206 
1 1 1  -20    2   14 o   46.152   4.3830   30.464   5.2194   28.949   7.5712   31.836   7.2050   42.202   7.1232   45.264   6.2630 -3.061359 9.485031 
1 1 1  -20    2   15 o   22.238   6.6576   8.1139   4.1687   11.039   6.1330   5.6022   5.6835   24.730   8.1701   19.322   7.6283 5.408215 11.17775 
1 1 1  -20    2   16 o   26.857   6.1048   11.486   4.1848   8.7713   5.8910   14.250   5.9456   22.254   7.9794   28.378   7.7871 -6.124384 11.14943 
1 1 1  -20    3    1 o   18.099   6.8979   3.9602   4.5236  -0.6857   6.1989   9.2527   6.6162   16.184   7.2195   24.506   8.4837 -8.322308 11.13977 
1 1 1  -20    3    2 o   26.347   8.7371   11.091   7.0113   11.091   7.0113   0.0000   0.0000   26.347   8.7371  ?   ?  0.000000 8.737113 
1 1 1  -20    3    3 o   60.284   4.3046   50.056   6.7323   41.522   9.2506   59.665   9.8164   52.835   6.8666   64.422   5.9003 -11.58690 9.053355 
1 1 1  -20    3    4 o   27.298   6.7739   11.346   4.8062   6.6172   6.9297   15.730   6.6715   22.046   8.5038   31.398   8.0870 -9.352285 11.73517 
1 1 1  -20    3    5 o   27.404   6.5557   11.379   4.6286   11.269   6.5917   11.485   6.5010   26.420   8.4517   26.675   8.3775 -0.2544575 11.90018 
1 1 1  -20    3    6 o   24.414   6.9413   9.1965   4.6353   5.4759   6.4872   13.077   6.6255   20.706   8.1577   28.278   8.3767 -7.572546 11.69265 
1 1 1  -20    3    7 o   34.031   5.9527   17.105   5.0977   9.3950   7.2250   24.748   7.1936   24.325   8.8214   40.154   7.1207 -15.82907 11.33676 
1 1 1  -20    3    8 o   24.153   6.8876   9.0729   4.5567   9.7790   6.9104   8.5297   6.0611   24.562   8.6596   23.283   8.1166 1.278582 11.86881 
1 1 1  -20    3    9 o   23.346   9.8251   7.3801   10.191   7.3801   10.191   0.0000   0.0000   23.346   9.8251  ?   ?  0.000000 9.825078 
1 1 1  -20    3   14 o   15.672   6.2529   2.9364   3.8561   3.2831   6.1285   2.7091   4.9613   17.677   7.5367   16.380   6.8723 1.296900 10.19957 
1 1 1  -20    3   15 o   19.571   6.7276   6.1937   4.1571   8.3203   5.9603   4.1793   5.8010   21.790   7.9954   18.051   7.4908 3.739147 10.95618 
1 1 1  -20    4    1 o   26.105   6.9181   10.455   4.7922   12.901   6.8783   8.1481   6.6805   28.128   8.5814   23.301   8.4776 4.827240 12.06272 
1 1 1  -20    4    2 o   24.122   7.0886   8.9521   4.7609   0.8722   6.6037   17.697   6.8701   17.493   7.6405   33.362   7.9906 -15.86950 11.05567 
1 1 1  -20    4    3 o   37.216   7.8505   21.809   7.3901   0.0000   0.0000   21.809   7.3901  ?   ?    37.216   7.8505 0.000000 7.850545 
1 1 1  -20    4    4 o   29.016   6.5761   12.786   4.8679   18.716   7.5359   8.5397   6.3768   33.776   8.5387   23.499   8.3150 10.27677 11.91841 
1 1 1  -20    4    5 o   11.743   5.4688  -2.8851   4.0864  -0.1262   6.3133  -4.8744   5.3609   16.466   7.3193   12.731   6.0326 3.734426 9.484922 
1 1 1  -20    4    6 o   29.255   6.2777   12.917   4.6525   17.392   7.2232   9.7449   6.0823   32.420   8.4466   24.617   8.1365 7.803768 11.72806 
1 1 1  -20    4    7 o   25.186   7.0615   9.9715   4.8320   0.9664   7.0064   18.139   6.6727   17.709   7.7989   33.614   7.7587 -15.90494 11.00091 
1 1 1  -20    4    8 o   22.187   6.9025   7.6583   4.4251   11.670   6.6784   4.5187   5.9082   26.320   8.5164   19.259   7.7205 7.060553 11.49499 
1 1 1  -20    4    9 o   15.992   6.4982   2.5235   4.2478  -4.9909   6.2835   8.8479   5.7646   13.757   6.5225   23.312   7.9239 -9.554729 10.26307 
1 1 1  -20    4   10 f   20.651   6.8359   6.6532   4.2926   7.9249   6.6443   5.7421   5.6239   22.232   8.3868   19.935   7.6689 2.296778 11.36439 
1 1 1  -20    4   11 o   21.727   6.9123   7.6076   4.4138   13.047   6.6825   3.3983   5.8785   27.056   8.4930   17.896   7.4930 9.159763 11.32592 
1 1 1  -20    4   12 o   13.454   6.1604  -1.4338   4.8746  -3.5051   6.3777   1.4760   7.5592   14.215   6.6882   17.733   7.9368 -3.517587 10.37905 
1 1 1  -20    5    1 o   52.693   4.5658   38.771   6.2208   42.670   9.1553   35.427   8.4788   53.390   6.7148   48.442   6.8969 4.948257 9.625798 
1 1 1  -20    5    2 o   41.951   5.3473   25.276   5.7250   22.136   8.1647   28.314   8.0298   36.625   8.6706   42.721   7.4693 -6.095577 11.44418 
1 1 1  -20    5    3 o   28.422   9.4755   13.982   8.2425   13.982   8.2425   0.0000   0.0000   28.422   9.4755  ?   ?  0.000000 9.475512 
1 1 1  -20    5    4 f   65.923   4.1453   60.047   7.1002   71.952   10.851   51.132   9.3895   70.174   5.9779   58.868   6.2008 11.30620 8.613138 
1 1 1  -20    5    5 o   12.091   5.5150  -1.6539   3.8583  -0.3144   5.5767  -2.8839   5.3438   15.421   6.8655   13.627   6.3146 1.793959 9.327884 
1 1 1  -20    5    6 o   41.586   5.0909   24.813   5.4134   23.293   7.7963   26.229   7.5225   37.787   8.1407   40.965   7.2993 -3.177761 10.93394 
1 1 1  -20    5    7 o   26.824   6.4823   11.139   4.4905   12.841   6.5365   9.6174   6.1795   27.553   8.3565   24.179   8.2041 3.374407 11.71062 
1 1 1  -20    5    8 o   15.953   6.4439   2.6141   4.1498  -3.0267   6.1242   7.4029   5.6428   14.412   6.7061   21.698   7.8063 -7.286117 10.29124 
1 1 1  -20    5    9 o   42.376   7.5168   29.052   8.0139   29.052   8.0139   0.0000   0.0000   42.376   7.5168  ?   ?  0.000000 7.516754 
1 1 1  -20    5   10 o   40.762   4.8576   24.118   5.0692   27.370   7.8578   21.800   6.6343   40.649   7.6836   36.679   7.1830 3.970188 10.51822 
1 1 1  -20    5   11 o   32.550   6.0420   16.433   4.9469   13.584   7.2923   18.861   6.7331   26.866   8.9105   33.090   7.9007 -6.224478 11.90877 
1 1 1  -20    5   12 o   16.202   6.3588   3.4018   3.9273   9.7797   6.2782  -0.6985   5.0339   23.256   8.2481   13.983   6.3475 9.272954 10.40779 
1 1 1  -20    5   13 o   13.437   5.8322   0.7623   3.7969   1.7901   5.4429  -0.2120   5.2994   15.955   6.9536   14.507   6.5561 1.447296 9.556877 
1 1 1  -20    5   14 o   20.470   6.8209   7.0308   4.2713   0.8898   5.8938   13.824   6.1988   15.670   7.0111   27.314   8.1052 -11.64403 10.71678 
1 1 1  -20    6    1 o   42.564   5.1598   25.962   5.6183   16.107   7.9805   35.647   7.9110   30.454   9.2328   48.913   6.3425 -18.45872 11.20146 
1 1 1  -20    6    2 o   49.544   4.8954   34.822   6.2512   31.400   9.1980   37.759   8.5217   43.968   8.3151   49.973   6.6982 -6.005074 10.67744 
1 1 1  -20    6    3 o   13.596   6.1104  -0.9630   4.5300  -4.7116   6.5356   2.5033   6.2846   14.289   6.7375   18.021   7.6565 -3.731797 10.19885 
1 1 1  -20    6    4 o   19.668   6.8911   5.6898   4.3716   3.1970   6.6588   7.5779   5.7954   18.773   7.9235   22.115   7.9159 -3.341854 11.20013 
1 1 1  -20    6    5 o   64.552   6.1631   62.064   10.263   62.064   10.263   0.0000   0.0000   64.552   6.1631  ?   ?  0.000000 6.163077 
1 1 1  -20    6    6 o   24.628   6.9384   9.6664   4.6533   13.195   6.7113   6.3997   6.4575   27.677   8.4825   20.978   8.1761 6.699194 11.78143 
1 1 1  -20    6    7 o   19.290   6.6514   5.6133   4.0649   8.5026   6.1877   3.4196   5.3915   22.755   8.1758   17.718   7.2739 5.036505 10.94321 
1 1 1  -20    6    8 o   21.266   6.8067   7.2038   4.2749   8.5964   6.2727   5.9961   5.8416   22.663   8.2194   20.116   7.7941 2.546816 11.32724 
1 1 1  -20    6    9 o   24.163   6.9011   9.5708   4.5710   13.403   6.8221   6.4493   6.1575   27.158   8.5887   20.450   7.9801 6.708488 11.72385 
1 1 1  -20    6   10 o   51.076   4.3858   37.338   5.7932   33.759   8.5653   40.357   7.8652   44.987   7.5586   51.265   5.9876 -6.277775 9.642802 
1 1 1  -20    6   11 f   12.969   5.7971  -0.2420   4.0190  -0.7138   5.9385   0.1567   5.4591   14.930   6.8223   14.944   6.7126 -0.1386356E-01 9.570992 
1 1 1  -20    6   12 o   16.210   6.4456   3.4114   4.0846   4.2444   5.7961   2.5896   5.7569   17.981   7.4767   16.721   7.2196 1.259279 10.39342 
1 1 1  -20    6   13 f   25.342   6.6645   10.785   4.4695   18.087   6.6829   4.8757   6.0119   31.447   8.0909   18.463   7.6408 12.98364 11.12850 
1 1 1  -20    7    1 o   15.515   6.4095   2.0192   4.2198   10.377   6.6163  -3.7122   5.4788   24.893   8.4889   13.317   6.2443 11.57640 10.53817 
1 1 1  -20    7    2 o   46.626   4.7781   30.953   5.7359   39.545   8.7269   24.418   7.6108   50.804   6.7444   38.861   7.7708 11.94234 10.28938 
1 1 1  -20    7    3 o   14.048   6.1251   0.3637   4.2274   1.9031   6.2035  -0.9709   5.7762   17.353   7.4934   15.103   6.8330 2.250692 10.14107 
1 1 1  -20    7    4 o   30.452   8.6243   16.157   7.1698   0.0000   0.0000   16.157   7.1698  ?   ?    30.452   8.6243 0.000000 8.624274 
1 1 1  -20    7    5 o   11.085   5.2719  -4.0697   4.1690  -2.9005   6.0211  -5.1465   5.7782   14.282   6.6469   12.962   6.1766 1.319287 9.073712 
1 1 1  -20    7    6 o   12.030   5.5205  -1.7104   3.9450   1.5799   6.1772  -3.9767   5.1267   16.899   7.3853   12.552   5.9332 4.347704 9.473410 
1 1 1  -20    7    7 o   30.876   6.0901   14.766   4.7362   21.376   7.1594   9.6213   6.3158   35.471   7.9282   23.506   8.2796 11.96447 11.46334 
1 1 1  -20    7    8 o   22.739   6.9231   8.5443   4.4801   19.572   6.9832   0.8303   5.8405   33.506   8.0754   15.893   7.0535 17.61321 10.72215 
1 1 1  -20    7    9 o   14.076   6.0677   1.0589   4.0534   1.8254   5.9581   0.3985   5.5305   16.531   7.2380   15.223   6.8028 1.308019 9.933146 
1 1 1  -20    7   10 o   16.148   6.4953   3.2502   4.1971   3.5907   6.0349   2.9312   5.8412   17.653   7.5016   17.055   7.3169 0.5979595 10.47909 
1 1 1  -20    7   11 o   9.5352   4.6495  -5.5104   3.7621  -8.3414   5.8272  -3.4870   4.9264   11.526   5.6552   12.218   5.7877 -0.6925220 8.091896 
1 1 1  -20    7   12 o   18.911   6.6719   5.8622   4.1027   3.4982   5.7037   8.3966   5.9059   17.183   7.2972   21.483   7.9459 -4.300081 10.78828 
1 1 1  -20    8    1 o   34.366   5.8769   17.812   5.0850   21.383   7.7643   15.129   6.7288   35.197   8.5350   29.565   8.3484 5.631935 11.93913 
1 1 1  -20    8    2 o   25.846   6.8555   10.735   4.7032   8.5749   7.1005   12.424   6.2779   22.769   8.6505   26.813   8.2018 -4.044197 11.92061 
1 1 1  -20    8    3 o   38.801   5.3391   22.228   5.2667   21.679   7.6907   22.712   7.2274   35.364   8.4440   37.023   7.7249 -1.659245 11.44443 
1 1 1  -20    8    4 f   24.900   8.7737   11.179   7.0928   11.179   7.0928   0.0000   0.0000   24.900   8.7737  ?   ?  0.000000 8.773749 
1 1 1  -20    8    5 o   29.465   6.3875   13.727   4.7733   12.899   6.8890   14.491   6.6201   26.549   8.6537   28.463   8.3573 -1.913879 12.03044 
1 1 1  -20    8    6 o   16.178   6.4548   3.1722   4.1091   6.5784   6.3145   0.6704   5.4117   20.445   8.0505   15.354   6.8031 5.090668 10.54010 
1 1 1  -20    8    7 o   20.736   6.9422   7.0829   4.4240   6.7812   6.2114   7.3934   6.3025   20.463   8.0068   21.018   8.1091 -0.5544605 11.39587 
1 1 1  -20    8    8 o   17.564   6.6965   4.5371   4.2642  -0.0609   5.9718   9.3205   6.0910   15.278   6.9270   22.683   8.1157 -7.405086 10.66994 
1 1 1  -20    8    9 o   15.641   6.4172   2.8051   4.1929   0.0111   6.0152   5.4457   5.8476   15.266   6.9333   18.914   7.6460 -3.647975 10.32139 
1 1 1  -20    8   10 o   25.140   6.5348   10.562   4.3300   4.7203   6.1293   16.381   6.1179   18.338   7.6623   30.223   7.7226 -11.88481 10.87884 
1 1 1  -20    8   11 o   17.032   6.5159   4.3560   4.0461   10.930   5.9616  -1.2579   5.5091   23.959   8.0586   13.934   6.4408 10.02507 10.31623 
1 1 1  -20    9    1 o   14.679   6.3434   1.0926   4.4520   3.0436   6.6493  -0.4927   5.9938   18.040   7.7741   15.310   6.9406 2.730674 10.42155 
1 1 1  -20    9    2 o   19.102   6.7995   5.6584   4.2704   11.053   6.6035   1.7810   5.5986   24.701   8.4799   16.322   7.0833 8.378288 11.04905 
1 1 1  -20    9    3 f   35.942   5.6340   19.628   5.1145   15.809   7.2681   23.375   7.1985   29.050   8.8120   37.177   7.6689 -8.126335 11.68176 
1 1 1  -20    9    4 o   14.077   6.1927   0.5131   4.4072  -4.3433   6.3168   5.1192   6.1519   13.692   6.5056   19.076   7.7935 -5.383316 10.15190 
1 1 1  -20    9    5 o   19.230   7.2388   5.8281   4.9441  -0.2167   8.2329   9.2378   6.1832   17.127   7.9017   22.682   8.1704 -5.555212 11.36629 
1 1 1  -20    9    6 o   21.221   6.7732   7.5353   4.2352   10.866   6.2668   4.7355   5.7461   24.139   8.2615   18.372   7.5220 5.767778 11.17287 
1 1 1  -20    9    7 o   9.9379   4.7964  -4.5081   3.7420  -5.8007   5.4906  -3.3870   5.1136   11.967   5.7842   12.502   5.9145 -0.5342541 8.272717 
1 1 1  -20    9    8 o   19.037   6.7150   5.9628   4.1558   6.6649   6.1209   5.3624   5.6604   19.885   7.8955   18.666   7.5307 1.218899 10.91103 
1 1 1  -20    9    9 f   13.900   5.9306   1.4585   3.7995   8.1235   5.8044  -3.5387   5.0260   21.130   7.8650   12.242   5.8126 8.888238 9.779827 
1 1 1  -20    9   10 o   21.743   6.7489   8.1928   4.2330   10.936   6.0217   5.5125   5.9517   23.765   8.0986   18.656   7.6488 5.108812 11.13963 
1 1 1  -20   10    1 o   30.028   6.6229   14.706   5.0541   15.519   7.5336   14.041   6.8155   28.130   9.0393   27.255   8.5807 0.8756580 12.46342 
1 1 1  -20   10    2 o   27.347   6.6957   12.374   4.7435   15.547   7.2768   10.031   6.2552   28.293   8.8596   23.347   8.2381 4.946281 12.09783 
1 1 1  -20   10    3 o   13.506   5.9716   0.3289   4.1483  -0.1006   6.1395   0.6896   5.6270   15.365   6.9884   15.350   6.8606 0.1534939E-01 9.793162 
1 1 1  -20   10    4 o   16.354   6.6024   3.4280   4.3542   1.4008   6.5089   5.0701   5.8580   16.453   7.3644   18.589   7.6010 -2.135790 10.58345 
1 1 1  -20   10    5 o   9.6864   4.7914  -8.2069   4.4777  -1.4709   9.4504 -10.1569   5.0847   17.110   8.0778   9.9848   4.9674 7.124722 9.482979 
1 1 1  -20   10    6 o   11.826   5.4681  -1.6310   3.9746  -1.8600   6.1236  -1.4642   5.2246   14.298   6.6706   13.541   6.2639 0.7565279 9.150569 
1 1 1  -20   10    7 o   11.783   5.4364  -1.4748   3.8979  -1.5577   5.7796  -1.4057   5.2793   14.047   6.5291   13.591   6.2904 0.4554806 9.066360 
1 1 1  -20   10    8 o   14.491   6.1083   2.0240   3.9492   3.4388   5.7583   0.7676   5.4264   16.962   7.2705   14.924   6.6989 2.037702 9.886085 
1 1 1  -20   11    1 o   31.703   6.0908   16.068   4.8596   7.1895   6.6439   26.283   7.1264   20.435   8.1888   39.402   7.1906 -18.96661 10.89773 
1 1 1  -20   11    2 o   15.957   6.4884   3.1738   4.2386   6.2195   6.4547   0.8647   5.6201   19.572   7.9881   15.323   6.8519 4.249302 10.52416 
1 1 1  -20   11    3 o   30.071   6.4986   14.959   4.9546   21.489   7.4311   9.7328   6.6477   33.723   8.4539   22.479   8.4071 11.24448 11.92263 
1 1 1  -20   11    4 o   19.576   6.9158   6.5083   4.4096   0.6824   5.9957   13.372   6.5080   15.450   6.9786   26.099   8.4031 -10.64856 10.92304 
1 1 1  -20   11    5 o   16.695   7.4546   2.1803   6.6267   2.1803   6.6267   0.0000   0.0000   16.695   7.4546  ?   ?  0.000000 7.454626 
1 1 1  -19  -13    1 o   18.660   6.9180   4.8209   4.4820   4.2877   6.1284   5.4339   6.5716   19.171   7.7993   20.364   8.1499 -1.193312 11.28052 
1 1 1  -19  -13    2 o   23.608   6.9968   8.7867   4.6216   4.4651   6.4449   13.361   6.6310   19.538   7.9790   28.136   8.3906 -8.597897 11.57876 
1 1 1  -19  -13    3 o   31.691   6.2305   15.203   4.9726   16.817   7.0598   13.614   7.0052   31.639   8.4026   28.222   8.6691 3.417601 12.07300 
1 1 1  -19  -13    4 o   37.319   5.4512   20.324   5.1560   12.657   6.8398   30.416   7.8470   27.286   8.5967   44.385   7.0019 -17.09903 11.08740 
1 1 1  -19  -13    5 o   13.620   5.9741   0.0158   4.0747   2.1168   5.4306  -2.6907   6.1636   16.898   7.1450   14.728   6.8097 2.169913 9.870316 
1 1 1  -19  -13    6 o   34.789   5.8759   18.000   5.1483   20.380   7.4474   15.822   7.1248   35.058   8.2685   30.484   8.5846 4.574343 11.91900 
1 1 1  -19  -13    7 o   29.623   6.3922   13.441   4.8000   7.5319   6.7111   19.630   6.8680   22.218   8.4174   34.843   7.7482 -12.62580 11.44062 
1 1 1  -19  -13    9 o   44.133   4.7067   27.678   5.3410   28.240   7.5512   27.116   7.5554   42.605   7.0322   41.554   7.2246 1.050655 10.08195 
1 1 1  -19  -13   10 o   23.480   6.8199   8.6975   4.4298   5.1345   6.3248   12.128   6.2061   19.902   7.9846   26.853   8.1422 -6.950338 11.40397 
1 1 1  -19  -12    1 o   42.326   4.9393   25.539   5.3570   30.242   7.7305   21.195   7.4304   44.474   6.8778   36.083   8.0855 8.391006 10.61508 
1 1 1  -19  -12    2 o   14.227   6.0910   0.7714   4.0330   7.5003   5.4889  -7.1228   5.9453   22.067   7.7223   12.574   6.0628 9.492852 9.817863 
1 1 1  -19  -12    3 o   30.733   6.4116   14.349   4.9796   21.484   7.4962   8.7144   6.6617   36.379   8.0985   23.474   8.4771 12.90545 11.72375 
1 1 1  -19  -12    4 o   13.939   6.0755   0.2062   4.1562   3.9610   6.1707  -2.9115   5.6229   19.077   7.8011   13.995   6.4825 5.082384 10.14293 
1 1 1  -19  -12    5 o   11.103   5.2559  -3.8604   4.0500  -2.8938   6.0907  -4.6264   5.4224   14.606   6.7589   12.882   6.0934 1.723591 9.100075 
1 1 1  -19  -12    6 o   21.339   6.8317   6.9577   4.3063   6.0323   6.0860   7.8854   6.0939   20.784   7.9819   22.570   8.1132 -1.786245 11.38129 
1 1 1  -19  -12    8 o   19.804   6.7408   5.8269   4.1717   7.7130   5.9484   4.0011   5.8523   22.305   8.0159   18.809   7.6330 3.495827 11.06878 
1 1 1  -19  -12    9 o   35.479   5.8250   18.653   5.2097   12.363   7.1891   25.608   7.5600   26.859   8.8443   40.266   7.4643 -13.40690 11.57313 
1 1 1  -19  -12   10 o   29.811   6.3665   13.592   4.8058   6.8551   6.5500   21.447   7.0729   21.568   8.2812   36.556   7.6541 -14.98791 11.27665 
1 1 1  -19  -12   11 o   13.976   5.9712   0.8286   3.8613  -3.9067   5.2798   6.2731   5.6614   12.946   6.0895   20.683   7.7539 -7.736672 9.859262 
1 1 1  -19  -12   12 o   50.542   4.3881   35.889   5.7345   27.570   7.6114   46.810   8.7210   41.875   7.2209   56.073   6.0514 -14.19877 9.421335 
1 1 1  -19  -11    1 o   22.409   6.9809   7.6861   4.5245   5.6092   6.5863   9.5421   6.2260   20.834   8.2162   24.486   8.2354 -3.651463 11.63302 
1 1 1  -19  -11    2 o   20.195   6.8815   5.9619   4.3478   5.0119   6.1621   6.9037   6.1356   20.110   7.9418   21.825   8.0937 -1.715664 11.33932 
1 1 1  -19  -11    3 o   20.487   7.0733   6.1252   4.5977   7.8073   6.7681   4.6837   6.2654   22.903   8.4992   19.918   7.9625 2.984568 11.64635 
1 1 1  -19  -11    4 o   13.457   5.9302  -0.3195   4.0573  -2.7916   6.2328   1.4983   5.3448   14.949   6.8894   16.550   7.0469 -1.600857 9.855077 
1 1 1  -19  -11    5 o   39.204   5.1281   21.896   5.1244   14.406   7.1391   29.856   7.3601   29.495   8.6840   44.838   6.4729 -15.34346 10.83099 
1 1 1  -19  -11    7 o   13.746   5.8986   0.5279   3.7979  -2.3368   5.8316   2.6378   5.0048   14.648   6.7185   17.093   7.0117 -2.444880 9.710928 
1 1 1  -19  -11    8 o   32.993   5.6152   15.902   4.6649   12.215   6.9667   18.899   6.2808   27.110   8.6905   34.980   7.1177 -7.869341 11.23331 
1 1 1  -19  -11    9 o   34.778   5.5683   17.643   4.8867   15.587   7.2027   19.397   6.6517   30.479   8.6483   35.099   7.4852 -4.620096 11.43770 
1 1 1  -19  -11   10 o   32.635   5.8073   15.751   4.7680   16.686   7.3638   15.077   6.2567   31.433   8.6831   30.515   7.8165 0.9176254 11.68308 
1 1 1  -19  -11   11 o   19.734   6.7338   5.7818   4.1632   5.9691   6.2168   5.6294   5.6059   20.710   8.0360   20.113   7.6756 0.5971355 11.11274 
1 1 1  -19  -11   12 o   16.815   6.4795   3.4624   4.0199   3.9191   5.7114   3.0141   5.6589   18.571   7.5392   17.788   7.3914 0.7832470 10.55807 
1 1 1  -19  -11   13 o   16.084   6.3497   2.8877   3.9377   5.3515   5.8335   0.8255   5.3371   19.857   7.7622   15.787   6.8830 4.069986 10.37436 
1 1 1  -19  -11   14 o   15.666   6.2288   2.6446   3.8142  -3.5539   5.1304   10.304   5.7031   12.871   6.0374   24.944   7.8486 -12.07355 9.902048 
1 1 1  -19  -10    1 o   36.434   5.2244   18.891   4.8287   17.805   7.0433   19.855   6.6327   33.502   8.1324   36.048   7.2960 -2.546124 10.92548 
1 1 1  -19  -10    2 o   21.001   6.7559   6.4896   4.2074   4.4936   5.9535   8.4809   5.9467   19.720   7.8005   23.627   8.0480 -3.906517 11.20795 
1 1 1  -19  -10    3 o   36.156   5.5625   18.769   5.0838   17.607   7.1817   19.937   7.1976   33.255   8.2966   35.730   7.9215 -2.474907 11.47099 
1 1 1  -19  -10    4 o   14.903   6.2812   1.1009   4.1749  -0.4287   5.8061   2.7384   6.0073   15.884   7.0420   18.336   7.6170 -2.451277 10.37341 
1 1 1  -19  -10    6 o   70.745   3.9091   68.193   7.1942   70.375   10.648   66.360   9.7583   70.085   5.8718   68.408   5.5090 1.677673 8.051510 
1 1 1  -19  -10    7 o   39.269   5.0540   21.803   5.0627   17.962   7.4184   25.151   6.9264   33.367   8.4919   41.126   6.6781 -7.758789 10.80325 
1 1 1  -19  -10    8 o   42.636   7.1718   27.550   7.7019   27.550   7.7019   0.0000   0.0000   42.636   7.1718  ?   ?  0.000000 7.171769 
1 1 1  -19  -10    9 o   9.3377   4.5696  -6.5276   3.7302  -9.0245   5.5833  -4.5147   5.0132   11.481   5.6128   12.421   5.8700 -0.9390917 8.121572 
1 1 1  -19  -10   10 o   31.601   5.8226   14.694   4.6281   11.113   6.7199   17.925   6.3833   26.094   8.5489   33.870   7.4216 -7.776556 11.32092 
1 1 1  -19  -10   11 o   12.801   5.6637  -0.4492   3.7378   6.0747   5.8453  -4.9622   4.8617   20.797   7.8614   11.917   5.6749 8.880230 9.695642 
1 1 1  -19  -10   12 o   11.898   5.3354  -0.9042   3.4336  -0.3952   5.2676  -1.2803   4.5277   14.982   6.6712   13.395   6.0559 1.587166 9.009930 
1 1 1  -19  -10   13 o   14.564   5.9281   1.8489   3.5426  -0.9574   5.3990   3.9706   4.6946   14.731   6.6410   17.894   6.9720 -3.162239 9.628655 
1 1 1  -19  -10   14 o   16.200   6.2578   3.1451   3.7568  -2.9640   5.1751   9.9509   5.4623   13.260   6.1683   24.686   7.6671 -11.42566 9.840353 
1 1 1  -19  -10   15 f   16.922   6.4183   3.6899   3.9047   6.2683   5.8061   1.5609   5.2759   20.636   7.8267   16.217   6.9554 4.419329 10.47068 
1 1 1  -19   -9    1 o   26.729   6.5139   10.649   4.5054   10.504   6.7035   10.769   6.0845   25.990   8.5396   26.336   8.0776 -0.3466778 11.75465 
1 1 1  -19   -9    2 o   24.931   6.5529   9.2726   4.3226   3.6843   5.9464   15.534   6.2945   19.162   7.7228   31.764   7.6740 -12.60205 10.88720 
1 1 1  -19   -9    3 o   24.093   6.5649   8.6508   4.2431   7.1646   5.8024   10.359   6.2208   22.370   7.9299   25.882   8.2032 -3.512341 11.40949 
1 1 1  -19   -9    6 o   44.876   4.4790   27.815   5.1790   33.689   7.8275   23.241   6.9069   48.161   6.3806   39.528   6.9443 8.632801 9.430584 
1 1 1  -19   -9    7 o   26.455   6.1903   10.348   4.2008   19.164   6.7896   4.8793   5.3472   35.377   7.5773   19.746   7.5057 15.63097 10.66545 
1 1 1  -19   -9    8 f   25.951   6.4644   10.069   4.3648   5.3158   6.1721   14.824   6.1733   20.668   8.0106   30.909   7.6814 -10.24089 11.09836 
1 1 1  -19   -9    9 f   19.285   6.5115   5.2660   3.8925   3.4456   5.5716   7.0015   5.4404   18.509   7.4700   21.923   7.6871 -3.414200 10.71878 
1 1 1  -19   -9   10 o   40.692   4.5154   23.064   4.7175   24.851   6.9029   21.498   6.4621   40.823   6.7080   37.864   6.7843 2.958813 9.540624 
1 1 1  -19   -9   11 o   45.196   4.2982   28.305   5.0121   23.802   7.1455   32.667   7.0323   39.462   7.1988   47.523   5.7856 -8.061230 9.235569 
1 1 1  -19   -9   12 o   37.020   4.8980   19.469   4.6190   16.155   6.4511   22.956   6.6166   31.758   7.8282   38.936   6.7518 -7.178106 10.33766 
1 1 1  -19   -9   13 o   21.588   6.4824   7.1096   3.9479   11.560   5.8378   3.3595   5.3592   26.668   7.8531   17.934   7.2945 8.733635 10.71826 
1 1 1  -19   -9   14 o   17.629   6.1944   4.3773   3.5336   10.645   5.6161   0.2703   4.5462   25.542   7.7457   14.466   6.3285 11.07629 10.00228 
1 1 1  -19   -9   15 o   33.561   5.1668   16.390   4.3832   19.664   6.5857   13.787   5.8730   35.039   7.4277   29.010   7.6446 6.028503 10.65888 
1 1 1  -19   -9   16 o   45.105   4.3708   28.669   5.0840   25.056   7.3429   31.995   7.0460   39.649   7.3626   46.283   5.9685 -6.633633 9.477890 
1 1 1  -19   -8    1 o   28.352   6.1319   11.754   4.4081   8.5736   6.1772   15.054   6.2923   24.041   8.2024   31.324   7.7373 -7.283297 11.27591 
1 1 1  -19   -8    2 o   20.580   6.8821   5.9994   4.3477   7.8214   6.3164   4.3589   5.9934   23.328   8.2732   19.874   7.8376 3.454252 11.39625 
1 1 1  -19   -8    5 o   27.632   6.2112   11.195   4.3731   12.029   6.2468   10.392   6.1239   27.883   8.0987   26.046   8.1229 1.837282 11.47044 
1 1 1  -19   -8    6 o   32.137   5.6702   14.811   4.5848   16.861   6.5189   12.804   6.4496   33.223   7.6689   28.667   8.2008 4.555651 11.22793 
1 1 1  -19   -8    7 o   24.002   6.4870   8.5526   4.1629   9.7429   6.3022   7.6312   5.5448   25.248   8.2792   22.830   7.7713 2.417568 11.35512 
1 1 1  -19   -8    8 o   16.278   6.2796   2.8732   3.7791   5.1099   5.6362   1.0464   5.0937   20.206   7.6999   16.120   6.8718 4.086222 10.32038 
1 1 1  -19   -8    9 o   22.527   6.5556   7.5430   4.0896   2.4588   5.7040   12.921   5.8665   17.890   7.4263   28.889   7.6537 -10.99826 10.66438 
1 1 1  -19   -8   10 o   36.743   5.0201   19.036   4.6910   9.5247   6.1824   31.943   7.2018   24.842   8.2028   47.070   5.9948 -22.22773 10.15992 
1 1 1  -19   -8   11 o   66.540   3.7677   60.193   6.5204   57.988   9.3061   62.319   9.1387   63.772   5.6462   66.441   5.3113 -2.669109 7.751746 
1 1 1  -19   -8   12 o   50.640   3.9944   35.198   5.2396   31.388   7.4644   38.899   7.3567   46.149   6.3628   52.172   5.4815 -6.022804 8.398296 
1 1 1  -19   -8   13 o   43.452   4.4392   26.365   4.9667   26.388   7.2346   26.346   6.8307   41.694   6.8846   42.025   6.4282 -0.3318977 9.419114 
1 1 1  -19   -8   14 o   11.404   5.2343  -1.8603   3.5491  -5.8169   5.0334   2.0518   5.0050   11.777   5.6527   16.479   6.9076 -4.701982 8.925676 
1 1 1  -19   -8   15 o   45.265   4.3301   28.724   5.0562   20.660   6.8543   38.351   7.4889   35.925   7.5459   51.135   5.7053 -15.20977 9.459963 
1 1 1  -19   -8   16 o   18.325   6.4641   4.8605   3.8510   7.0196   5.5998   2.9231   5.3044   21.314   7.7606   17.314   7.1722 4.000086 10.56724 
1 1 1  -19   -8   17 o   33.718   5.1512   16.609   4.3920   19.340   6.5943   14.432   5.8880   34.485   7.5330   29.601   7.5829 4.884163 10.68864 
1 1 1  -19   -7    1 o   53.639   4.2129   39.184   5.8540   42.226   8.5652   36.519   8.0192   54.492   6.1250   50.591   6.1994 3.901356 8.714828 
1 1 1  -19   -7    2 o   44.438   4.7354   27.248   5.4109   40.136   8.1357   17.025   7.2457   53.253   5.9518   33.171   8.3656 20.08226 10.26682 
1 1 1  -19   -7    4 o   52.621   4.1582   37.665   5.6676   36.388   8.1530   38.859   7.8842   50.432   6.3298   52.455   5.8553 -2.023270 8.622730 
1 1 1  -19   -7    5 o   22.747   6.3761   7.5668   3.9400   10.997   6.4407   5.5152   4.9807   26.820   8.3247   20.381   7.3339 6.439121 11.09447 
1 1 1  -19   -7    6 o   26.889   5.8601   10.467   3.9988   13.843   6.2567   8.1359   5.1993   30.066   7.8748   23.489   7.5054 6.577860 10.87853 
1 1 1  -19   -7    7 o   34.579   5.1032   16.791   4.4699   22.115   6.8642   12.872   5.8899   38.662   7.0585   29.047   7.6562 9.615736 10.41351 
1 1 1  -19   -7    8 o   13.490   5.7976   0.2468   3.6788   2.6452   5.5582  -1.6230   4.9076   18.002   7.3875   14.022   6.3255 3.979989 9.725554 
1 1 1  -19   -7    9 o   31.489   5.7411   14.289   4.5472   16.255   6.7186   12.627   6.1770   32.356   7.9970   28.507   7.9810 3.849133 11.29819 
1 1 1  -19   -7   10 o   61.579   3.8333   51.484   6.1340   50.961   8.7868   51.982   8.5669   59.924   5.6828   60.707   5.4622 -0.7830887 7.882271 
1 1 1  -19   -7   11 o   33.732   5.5228   16.332   4.6967   12.059   6.7725   20.290   6.5190   27.501   8.5366   36.716   7.0550 -9.215189 11.07459 
1 1 1  -19   -7   12 o   52.140   4.0796   37.285   5.5107   41.161   8.2085   34.105   7.4354   53.382   5.9916   48.551   5.9913 4.830811 8.473189 
1 1 1  -19   -7   13 o   18.186   6.3071   4.6011   3.6575   7.2894   5.5318   2.5131   4.8752   22.097   7.7512   16.904   6.9257 5.192421 10.39456 
1 1 1  -19   -7   14 o   35.324   4.9452   17.796   4.4368   27.014   6.7870   10.917   5.8632   42.629   6.2851   26.005   7.9205 16.62341 10.11120 
1 1 1  -19   -7   15 f   31.124   5.4544   14.209   4.2718   19.171   6.7385   10.875   5.5236   34.563   7.6662   25.909   7.6414 8.654058 10.82407 
1 1 1  -19   -7   16 o   18.874   7.0694   4.9729   4.7039   0.0000   0.0000   4.9729   4.7039  ?   ?    18.874   7.0694 0.000000 7.069402 
1 1 1  -19   -7   17 o   47.073   4.1695   31.048   5.0726   26.868   7.2173   35.129   7.1308   41.457   6.9094   48.704   5.7150 -7.246204 8.966686 
1 1 1  -19   -7   18 o   21.951   6.1956   7.5058   3.7068   3.8367   5.3476   10.899   5.1429   17.996   7.2988   25.755   7.3077 -7.759069 10.32836 
1 1 1  -19   -6    1 o   26.140   6.2882   9.9580   4.2403   10.808   6.1984   9.2103   5.8135   26.751   8.1429   24.934   7.9331 1.817266 11.36844 
1 1 1  -19   -6    4 o   12.095   5.4525  -1.4586   3.6394  -6.7194   5.2768   3.3140   5.0260   12.067   5.7908   18.215   7.1792 -6.148577 9.223590 
1 1 1  -19   -6    5 o   53.489   4.0936   38.792   5.6747   42.099   8.5894   36.231   7.5595   54.527   6.1387   50.753   5.8081 3.774658 8.450851 
1 1 1  -19   -6    6 o   51.796   4.0977   36.416   5.4975   29.763   7.7093   43.299   7.8418   45.379   6.7074   55.719   5.4592 -10.33986 8.648241 
1 1 1  -19   -6    7 o   20.805   6.5992   6.1831   4.0253   0.6949   5.9875   10.709   5.4373   17.090   7.3707   26.670   7.4954 -9.580256 10.51231 
1 1 1  -19   -6    8 o   34.400   5.1830   16.639   4.5117   16.130   6.5231   17.106   6.2469   32.527   7.7833   33.799   7.2914 -1.271774 10.66510 
1 1 1  -19   -6    9 o   70.130   5.4534   68.831   9.9091   68.831   9.9091   0.0000   0.0000   70.130   5.4534  ?   ?  0.000000 5.453352 
1 1 1  -19   -6   10 o   14.283   5.8480   1.4075   3.4734  -2.2521   5.2675   4.2229   4.6201   14.144   6.4486   18.590   6.9977 -4.445260 9.515864 
1 1 1  -19   -6   11 f   49.378   4.1199   33.381   5.2642   27.641   7.3394   39.463   7.5547   43.308   6.7060   52.750   5.5682 -9.441654 8.716413 
1 1 1  -19   -6   12 o   11.768   5.3354  -1.4916   3.5426  -6.5303   5.1579   3.0078   4.8740   11.813   5.6837   17.474   7.0097 -5.660698 9.024428 
1 1 1  -19   -6   13 o   29.154   5.6290   12.383   4.1305   9.4798   5.9211   15.135   5.7648   24.635   8.0224   31.375   7.1898 -6.739338 10.77274 
1 1 1  -19   -6   14 o   75.349   5.2127   80.453   10.194   80.453   10.194   0.0000   0.0000   75.349   5.2127  ?   ?  0.000000 5.212724 
1 1 1  -19   -6   15 o   28.132   5.8206   11.795   4.1352   8.6991   6.0997   14.428   5.6252   23.405   8.1434   30.256   7.2198 -6.850824 10.88300 
1 1 1  -19   -6   16 o   27.189   5.7651   11.091   3.9665   9.5911   5.9739   12.274   5.3046   24.169   8.0672   27.670   7.2527 -3.500355 10.84811 
1 1 1  -19   -6   17 o   37.696   4.5278   20.221   4.3682   26.636   6.7780   15.664   5.7127   41.727   6.4262   31.257   7.1531 10.46992 9.615762 
1 1 1  -19   -6   18 o   18.668   6.3002   5.2306   3.6440   1.4685   5.2436   8.7443   5.0676   16.003   6.8999   23.119   7.4121 -7.115736 10.12659 
1 1 1  -19   -5    1 o   13.187   5.7360  -0.2247   3.6884   4.0492   5.8828  -2.9932   4.7347   19.744   7.7717   13.026   6.0035 6.718206 9.820493 
1 1 1  -19   -5    3 o   34.275   5.4058   16.486   4.6783   13.774   6.7928   18.932   6.4526   30.071   8.3519   35.944   7.1259 -5.872965 10.97875 
1 1 1  -19   -5    4 o   45.818   4.3509   28.598   5.1436   36.996   8.1349   23.004   6.6392   51.136   6.2197   39.996   6.5856 11.13981 9.058416 
1 1 1  -19   -5    5 o   37.818   4.9041   19.794   4.7293   27.746   7.6571   14.889   6.0134   43.773   6.9289   31.624   7.4107 12.14893 10.14541 
1 1 1  -19   -5    6 o   26.801   6.0619   10.387   4.1436   14.639   6.3983   7.3167   5.4379   31.112   7.8693   22.726   7.6962 8.386929 11.00718 
1 1 1  -19   -5    7 o   22.456   6.4562   7.3303   3.9881   4.1718   5.5938   10.595   5.6875   19.533   7.6105   26.548   7.7325 -7.014999 10.84950 
1 1 1  -19   -5    8 o   51.185   4.0534   35.561   5.3740   45.553   8.4129   28.674   6.9847   56.942   5.7356   44.850   6.1234 12.09192 8.390037 
1 1 1  -19   -5    9 o   37.549   7.2764   20.997   6.8775   20.997   6.8775   0.0000   0.0000   37.549   7.2764  ?   ?  0.000000 7.276350 
1 1 1  -19   -5   10 o   50.918   6.0568   37.050   7.8959   37.050   7.8959   0.0000   0.0000   50.918   6.0568  ?   ?  0.000000 6.056800 
1 1 1  -19   -5   11 o   47.902   4.2140   31.449   5.2179   36.071   7.8187   27.737   7.0065   50.093   6.1028   43.717   6.3205 6.376705 8.785981 
1 1 1  -19   -5   12 o   11.392   5.1957  -1.7135   3.4231   1.5542   5.4120  -3.8924   4.4194   16.827   7.1249   11.844   5.5710 4.983444 9.044319 
1 1 1  -19   -5   13 o   33.199   5.5112   15.881   4.6106   11.509   6.6213   19.995   6.4241   26.813   8.4594   36.362   7.0193 -9.548277 10.99236 
1 1 1  -19   -5   14 o   51.287   6.1757   38.515   8.1053   38.515   8.1053   0.0000   0.0000   51.287   6.1757  ?   ?  0.000000 6.175691 
1 1 1  -19   -5   15 o   11.833   5.2745  -0.7161   3.3023   0.0862   5.0865  -1.3007   4.3417   15.116   6.6514   13.128   5.9332 1.988601 8.913141 
1 1 1  -19   -5   16 o   35.744   4.5691   18.121   4.1674   15.189   6.0320   20.798   5.7644   30.641   7.5799   37.218   6.1453 -6.577141 9.758049 
1 1 1  -19   -5   17 o   36.306   4.7559   18.917   4.4008   11.976   5.8837   27.732   6.6303   26.722   7.8881   42.916   6.0865 -16.19347 9.963354 
1 1 1  -19   -5   18 o   25.447   6.0952   10.024   3.9972   5.8239   5.5401   14.584   5.7728   19.924   7.6241   29.766   7.4453 -9.841202 10.65643 
1 1 1  -19   -5   19 o   30.606   5.2986   13.925   4.0818   12.167   5.7512   15.709   5.7940   26.734   7.7725   30.943   7.2899 -4.208456 10.65618 
1 1 1  -19   -4    3 o   34.378   5.4910   16.573   4.7639   13.120   6.7279   20.046   6.7466   29.463   8.3578   37.036   7.2348 -7.573317 11.05420 
1 1 1  -19   -4    4 o   14.202   5.9839   0.6947   3.7873  -0.0101   5.5938   1.2913   5.1464   16.249   7.0658   16.646   6.9924 -0.3970757 9.940808 
1 1 1  -19   -4    5 o   26.095   6.2843   9.8639   4.2316   9.9605   6.4886   9.7924   5.5819   25.970   8.3936   25.735   7.7037 0.2347908 11.39293 
1 1 1  -19   -4    6 o   21.908   6.2659   6.9130   3.7655   15.521   6.8263   3.1482   4.5145   31.981   8.1497   17.566   6.8390 14.41564 10.63904 
1 1 1  -19   -4    7 o   39.496   4.6804   21.479   4.7338   21.919   7.0490   21.119   6.3887   38.596   7.2599   38.210   6.6435 0.3863602 9.840856 
1 1 1  -19   -4    8 o   25.230   6.3271   9.3012   4.1614   5.6370   5.8312   13.104   5.9405   21.101   7.8774   29.460   7.6526 -8.358234 10.98257 
1 1 1  -19   -4    9 o   45.158   4.5109   27.998   5.2487   26.568   7.6069   29.296   7.2514   42.523   7.1003   45.194   6.3165 -2.671700 9.503291 
1 1 1  -19   -4   10 o   26.001   6.2928   9.9425   4.2270   3.6732   5.7148   17.515   6.2809   19.055   7.6091   34.181   7.2604 -15.12610 10.51724 
1 1 1  -19   -4   11 o   41.108   4.6419   23.430   4.8960   13.935   6.6125   34.953   7.2842   29.818   8.2247   49.602   5.7286 -19.78480 10.02307 
1 1 1  -19   -4   12 o   17.947   6.4676   4.2143   3.8749   3.0896   5.9102   5.0621   5.1317   18.576   7.6198   19.768   7.3879 -1.191818 10.61329 
1 1 1  -19   -4   13 o   44.913   4.4484   27.967   5.1489   27.429   7.8105   28.380   6.8475   42.522   7.2962   44.171   6.0988 -1.648773 9.509475 
1 1 1  -19   -4   14 o   22.588   6.3079   7.6681   3.8637   7.2872   5.6476   8.0032   5.2973   22.144   7.8262   22.886   7.5947 -0.7429504 10.90543 
1 1 1  -19   -4   15 o   38.928   4.3567   21.173   4.3531   23.661   6.6247   19.283   5.7748   39.588   6.6431   35.838   6.4054 3.750591 9.228209 
1 1 1  -19   -4   16 o   17.590   6.1900   4.3512   3.5293  -1.6447   5.4554   8.6671   4.6284   14.397   6.5631   23.444   7.0143 -9.047544 9.605981 
1 1 1  -19   -4   17 o   63.377   5.3706   58.446   8.8053   58.446   8.8053   0.0000   0.0000   63.377   5.3706  ?   ?  0.000000 5.370569 
1 1 1  -19   -4   18 o   22.509   6.1934   7.9135   3.7550   9.1415   5.5214   6.8568   5.1217   23.408   7.7529   20.863   7.4444 2.544870 10.74837 
1 1 1  -19   -4   19 o   18.983   6.2459   5.5296   3.5856   6.3928   5.3569   4.8290   4.8262   20.297   7.5556   18.503   7.1074 1.794418 10.37318 
1 1 1  -19   -3    3 o   62.152   5.8462   53.680   9.3777   53.680   9.3777   0.0000   0.0000   62.152   5.8462  ?   ?  0.000000 5.846248 
1 1 1  -19   -3    4 o   20.973   6.6226   6.1763   4.0574   0.2852   5.9789   11.206   5.5242   16.983   7.3450   27.540   7.4851 -10.55655 10.48689 
1 1 1  -19   -3    5 o   18.348   6.4301   4.3378   3.8063   4.9706   5.8524   3.8740   5.0109   20.649   7.8515   18.858   7.2425 1.790981 10.68174 
1 1 1  -19   -3    6 o   12.522   5.6216  -1.3788   3.8231  -9.7584   5.9719   4.4401   4.9765   12.046   5.8702   19.381   7.2690 -7.335457 9.343340 
1 1 1  -19   -3    7 o   41.699   4.6357   23.864   4.9627   19.928   7.3113   27.228   6.7581   36.445   7.9089   43.861   6.0621 -7.415497 9.964896 
1 1 1  -19   -3    8 o   37.076   4.9380   19.086   4.6624   21.771   7.1533   17.102   6.1476   38.335   7.4134   34.015   7.1477 4.319935 10.29795 
1 1 1  -19   -3    9 o   66.203   3.8714   59.181   6.6641   58.990   9.3969   59.374   9.4523   64.953   5.5943   65.154   5.6099 -0.2005539 7.922595 
1 1 1  -19   -3   10 o   30.076   5.8360   13.035   4.4185   7.8758   6.1993   18.362   6.2994   23.395   8.2056   35.132   7.1101 -11.73681 10.85752 
1 1 1  -19   -3   11 o   33.669   5.0773   15.973   4.3256   15.222   6.4499   16.588   5.8313   31.374   7.8821   33.348   6.9224 -1.973457 10.49033 
1 1 1  -19   -3   12 o   42.531   4.5971   25.107   5.0248   16.403   6.9822   34.457   7.2368   32.213   8.2605   49.127   5.7494 -16.91447 10.06438 
1 1 1  -19   -3   13 o   35.284   5.1700   17.708   4.6226   24.067   6.9867   12.757   6.1648   40.045   6.9319   28.374   7.9835 11.67060 10.57294 
1 1 1  -19   -3   14 o   32.765   5.3468   15.454   4.4173   21.392   7.0150   11.552   5.6862   37.170   7.4856   27.040   7.6882 10.13010 10.73046 
1 1 1  -19   -3   15 o   13.998   5.9128   0.9706   3.7130   4.3249   5.8920  -1.2387   4.7819   19.246   7.7118   13.833   6.2415 5.413826 9.921146 
1 1 1  -19   -3   16 o   13.578   5.6591   1.1813   3.3315  -3.7218   5.1019   4.8262   4.3988   12.798   6.0089   18.627   6.8636 -5.828877 9.122236 
1 1 1  -19   -3   17 o   51.236   3.9734   36.513   5.2750   41.260   8.1688   33.119   6.9084   52.442   6.0773   47.300   5.7082 5.142639 8.337644 
1 1 1  -19   -3   18 o   28.447   5.8636   12.359   4.2112   9.7333   6.1052   14.743   5.8165   23.862   8.1544   29.824   7.4809 -5.961069 11.06609 
1 1 1  -19   -3   19 o   25.673   5.9902   10.241   3.9428   17.470   5.9751   4.6663   5.2474   32.702   7.1920   18.528   7.3250 14.17490 10.26551 
1 1 1  -19   -2    2 o   78.391   7.5847   88.263   15.333   0.0000   0.0000   88.263   15.333  ?   ?    78.391   7.5847 0.000000 7.584718 
1 1 1  -19   -2    3 o   25.556   6.4655   9.4394   4.3184   10.796   6.2122   8.1711   6.0071   27.019   8.1358   24.068   8.0893 2.951504 11.47294 
1 1 1  -19   -2    4 o   68.682   3.8892   63.315   6.9472   81.192   10.600   49.855   9.1980   76.931   5.3087   59.817   5.9678 17.11391 7.987276 
1 1 1  -19   -2    5 o   32.088   5.8321   14.581   4.7071   20.865   7.0904   9.6282   6.2943   37.727   7.4608   25.671   8.2638 12.05572 11.13350 
1 1 1  -19   -2    6 o   21.706   6.5848   6.7259   4.0583   7.5329   5.9824   6.0380   5.5236   23.284   8.0668   21.474   7.7237 1.810167 11.16818 
1 1 1  -19   -2    7 o   49.398   4.3181   33.176   5.5146   30.929   7.9607   35.250   7.6463   46.395   6.7697   50.064   5.9658 -3.669556 9.023270 
1 1 1  -19   -2    8 o   39.842   4.9336   21.988   5.0236   28.672   7.4570   16.433   6.7976   44.651   6.5934   32.906   7.9901 11.74476 10.35930 
1 1 1  -19   -2    9 o   26.831   6.3155   10.528   4.3517   6.1753   5.9475   15.544   6.3842   21.657   7.9807   32.028   7.7227 -10.37060 11.10550 
1 1 1  -19   -2   10 f   36.863   5.1190   19.046   4.7949   19.488   7.1481   18.685   6.4652   35.755   7.8687   35.369   7.2431 0.3855820 10.69485 
1 1 1  -19   -2   11 o   18.792   6.4771   4.8266   3.8545   8.3914   5.6433   1.7093   5.2772   23.709   7.8374   16.893   7.0876 6.816767 10.56687 
1 1 1  -19   -2   12 o   14.066   5.8706   1.0654   3.5920   3.4915   5.3904  -0.8724   4.8175   18.448   7.3818   14.308   6.3748 4.140001 9.753418 
1 1 1  -19   -2   13 o   19.889   6.4498   5.7491   3.8289  -0.9814   5.8329   10.845   5.0754   15.533   6.9605   26.534   7.1591 -11.00112 9.985077 
1 1 1  -19   -2   14 o   26.264   6.4566   10.444   4.3974   5.4371   6.6119   14.415   5.8885   20.794   8.2220   30.323   7.4820 -9.528719 11.11672 
1 1 1  -19   -2   15 o   39.274   4.7493   21.820   4.7721   16.516   6.9170   26.638   6.5923   31.700   8.2688   42.429   6.1270 -10.72886 10.29145 
1 1 1  -19   -2   16 o   14.915   5.9981   2.1478   3.5785   5.5715   5.6532  -0.1413   4.6225   20.002   7.6902   14.245   6.3008 5.757563 9.941750 
1 1 1  -19   -2   17 o   19.901   6.4224   6.0795   3.7999   6.4323   5.7731   5.8098   5.0476   20.669   7.8127   19.806   7.3418 0.8622036 10.72104 
1 1 1  -19   -2   18 o   41.679   4.3257   24.665   4.6398   20.154   6.5890   29.103   6.5346   35.044   7.4302   43.940   5.8392 -8.896137 9.450134 
1 1 1  -19   -2   19 o   12.540   5.5136   0.0290   3.4893   3.7834   5.1616  -3.1308   4.7353   17.625   7.1626   12.349   5.7952 5.275796 9.213451 
1 1 1  -19   -1    3 f   27.518   6.5782   10.962   4.6632   10.472   6.5820   11.456   6.6077   26.678   8.4362   27.750   8.3986 -1.071972 11.90404 
1 1 1  -19   -1    4 o   48.702   4.3354   32.155   5.4563   32.736   7.9340   31.635   7.5158   48.094   6.4820   47.409   6.2206 0.6853600 8.983982 
1 1 1  -19   -1    5 o   18.020   6.5013   4.0029   3.9170   2.9058   5.4560   5.1698   5.6269   18.408   7.4051   20.691   7.7355 -2.282562 10.70858 
1 1 1  -19   -1    6 o   40.941   4.8680   23.069   5.1028   14.286   6.6231   35.898   8.0044   30.782   8.1213   50.461   6.2049 -19.67882 10.22038 
1 1 1  -19   -1    7 o   56.359   4.0758   42.941   5.9584   45.009   8.3365   40.782   8.5194   56.808   5.6960   53.752   6.1815 3.055885 8.405682 
1 1 1  -19   -1    8 o   34.183   5.3750   16.435   4.6399   13.697   6.5068   19.268   6.6183   29.967   8.1147   36.096   7.2722 -6.129627 10.89647 
1 1 1  -19   -1    9 o   19.325   6.6480   5.0698   4.0596   5.6839   5.7557   4.4618   5.7268   21.044   7.8321   19.852   7.7101 1.191332 10.99032 
1 1 1  -19   -1   10 o   30.978   5.9601   13.873   4.6467   12.241   6.7702   15.326   6.3893   28.032   8.5052   31.640   7.7855 -3.608892 11.53048 
1 1 1  -19   -1   11 o   17.954   6.7220   3.9304   4.2521   4.4711   5.7995   3.3018   6.2526   19.744   7.7335   19.134   7.8418 0.6094303 11.01367 
1 1 1  -19   -1   12 o   28.182   6.0959   11.706   4.3559   15.556   6.6636   8.8327   5.7559   31.415   8.0773   24.064   7.9133 7.351122 11.30770 
1 1 1  -19   -1   13 o   14.754   6.0483   1.6353   3.7209   6.4591   5.9846  -1.4047   4.7509   21.473   7.9874   13.781   6.2194 7.692681 10.12323 
1 1 1  -19   -1   14 o   22.900   6.5085   7.9600   4.0759   5.3187   5.7855   10.563   5.7432   20.164   7.7723   25.759   7.8376 -5.594486 11.03797 
1 1 1  -19   -1   15 o   20.773   6.5567   6.5264   3.9773   8.0423   6.1457   5.4339   5.2172   22.760   8.1511   19.813   7.4404 2.947334 11.03632 
1 1 1  -19   -1   16 o   41.793   4.5531   24.738   4.8890   25.111   7.0202   24.387   6.8127   40.183   6.9409   39.699   6.8167 0.4834862 9.728477 
1 1 1  -19   -1   17 o   29.111   5.5935   12.722   4.0978   12.408   5.9634   13.003   5.6405   27.035   7.9303   27.994   7.5446 -0.9598961 10.94581 
1 1 1  -19   -1   18 o   10.844   4.9736  -1.5148   3.1962  -3.2662   4.8121  -0.1322   4.2756   12.409   5.8292   13.566   6.0271 -1.156808 8.384882 
1 1 1  -19   -1   19 o   37.301   4.8569   20.334   4.6190   31.995   6.8438   10.578   6.2597   45.866   5.8466   24.378   8.2573 21.48755 10.11762 
1 1 1  -19    0    3 o   49.429   4.3124   33.100   5.5110   35.318   7.8141   30.905   7.7734   50.209   6.0837   46.676   6.5580 3.532688 8.945324 
1 1 1  -19    0    4 o   35.928   5.3881   17.998   4.8996   20.856   6.9188   15.124   6.9394   37.835   7.2665   31.679   8.2914 6.155729 11.02497 
1 1 1  -19    0    5 o   42.462   4.8391   24.761   5.2703   26.913   7.4723   22.631   7.4346   43.298   6.8351   39.270   7.5232 4.027775 10.16451 
1 1 1  -19    0    6 o   12.652   5.6035  -0.8460   3.6676  -3.7474   5.0089   2.5077   5.3852   13.072   6.0767   17.937   7.3058 -4.865202 9.502700 
1 1 1  -19    0    7 o   51.421   4.2997   35.943   5.7210   37.105   7.9502   34.695   8.2388   51.295   6.0514   49.268   6.5668 2.026634 8.929857 
1 1 1  -19    0    8 o   14.346   6.0254   0.8618   3.8204   4.3474   5.9135  -1.6352   5.0052   19.949   7.8105   14.241   6.4094 5.708426 10.10367 
1 1 1  -19    0    9 o   14.520   6.0066   1.2446   3.7132   1.1571   5.6644   1.3105   4.9170   17.009   7.2487   16.218   6.8249 0.7911701 9.956072 
1 1 1  -19    0   10 o   15.410   6.1727   2.0597   3.7736   10.771   5.8256  -4.2383   4.9533   26.511   7.8552   12.606   5.9194 13.90445 9.835790 
1 1 1  -19    0   11 o   24.723   6.5377   9.1285   4.2857   8.5749   5.9449   9.7275   6.1838   23.877   8.0472   25.148   8.1989 -1.271591 11.48822 
1 1 1  -19    0   12 o   56.016   4.0874   42.975   5.9381   48.744   8.9420   38.425   7.9420   58.201   5.9676   51.594   6.0068 6.606525 8.467172 
1 1 1  -19    0   13 f   50.242   4.2846   34.906   5.5680   29.271   7.6812   41.146   8.0829   44.117   6.8924   53.300   5.9061 -9.183228 9.076718 
1 1 1  -19    0   14 o   42.967   7.0372   28.152   7.6230   28.152   7.6230   0.0000   0.0000   42.967   7.0372  ?   ?  0.000000 7.037194 
1 1 1  -19    0   15 o   23.163   6.4660   8.2681   4.0606   11.640   6.1592   5.6758   5.4005   26.533   8.1252   20.077   7.5640 6.455477 11.10107 
1 1 1  -19    0   16 o   27.671   6.0212   11.677   4.2275   9.6083   5.9296   13.816   6.0288   24.038   8.0371   28.815   7.8144 -4.777023 11.20981 
1 1 1  -19    0   17 o   43.124   4.3990   26.425   4.8847   27.936   7.1790   25.122   6.6655   42.217   6.7379   40.152   6.5851 2.065514 9.421406 
1 1 1  -19    0   18 o   16.431   6.1794   3.6677   3.6012   4.2611   5.1285   3.0905   5.0580   18.011   7.2026   16.923   7.0064 1.087467 10.04819 
1 1 1  -19    0   19 o   38.236   4.5783   21.175   4.4806   25.897   6.5917   17.119   6.1090   40.525   6.4443   31.815   7.4788 8.709608 9.872217 
1 1 1  -19    1    3 o   78.617   3.8552   82.724   7.9152   81.422   10.903   84.174   11.509   76.892   5.4651   78.019   5.6880 -1.127197 7.888004 
1 1 1  -19    1    4 o   31.976   6.1202   14.599   4.9246   22.555   6.9512   6.5821   6.9778   39.483   6.9977   22.896   8.6034 16.58680 11.08995 
1 1 1  -19    1    5 o   79.342   3.7223   84.214   7.7128   96.193   11.192   73.380   10.644   83.759   5.1415   72.760   5.6457 10.99908 7.635993 
1 1 1  -19    1    6 o   18.840   6.7801   4.4963   4.2570   0.3656   5.8732   9.0681   6.1789   16.831   7.2794   24.917   8.1991 -8.086075 10.96430 
1 1 1  -19    1    7 o   28.856   6.3594   12.114   4.6632   13.895   6.7699   10.506   6.4325   30.102   8.3296   26.417   8.3384 3.685976 11.78608 
1 1 1  -19    1    8 o   26.245   6.4612   10.126   4.3988   20.770   6.9615   3.0526   5.6753   37.323   7.4037   18.553   7.5211 18.76955 10.55375 
1 1 1  -19    1    9 o   18.953   6.7532   4.7437   4.2133   8.3489   6.2759   1.7855   5.6849   23.876   8.2628   17.469   7.3442 6.407450 11.05493 
1 1 1  -19    1   10 o   60.211   4.0160   49.339   6.2786   49.089   9.0126   49.574   8.7518   58.664   5.9658   59.139   5.7389 -0.4746399 8.278024 
1 1 1  -19    1   11 o   14.217   6.0771   0.5807   4.0032  -2.0849   6.0912   2.6073   5.3113   15.290   6.9568   17.579   7.2185 -2.288645 10.02519 
1 1 1  -19    1   12 o   52.744   4.2398   38.334   5.7907   36.594   8.0504   40.199   8.3356   50.004   6.3050   52.525   6.1961 -2.521523 8.839953 
1 1 1  -19    1   13 o   19.713   6.8340   5.5948   4.2940   8.0053   6.0696   3.1795   6.0756   22.896   8.1110   18.534   7.6764 4.362391 11.16764 
1 1 1  -19    1   14 o   44.910   4.6130   28.357   5.3334   28.432   7.5528   28.282   7.5322   43.158   6.9362   43.041   6.9369 0.1166763 9.809739 
1 1 1  -19    1   15 o   26.977   5.8684   10.968   4.0168   15.375   6.1675   7.7220   5.2933   30.708   7.7037   22.147   7.5927 8.561434 10.81650 
1 1 1  -19    1   16 o   28.012   5.9642   11.994   4.2293   10.705   5.9825   13.282   5.9798   25.094   8.0542   28.070   7.8504 -2.976032 11.24722 
1 1 1  -19    1   17 o   23.318   6.0886   8.5312   3.7477   6.8167   5.4971   10.020   5.1228   20.702   7.6642   24.437   7.3948 -3.735552 10.65000 
1 1 1  -19    1   18 o   11.395   5.1926  -1.2126   3.4099   4.6000   5.0407  -6.1167   4.6301   18.203   7.1849   10.795   5.2396 7.408848 8.892495 
1 1 1  -19    2    1 o   40.711   5.3090   23.007   5.5101   23.624   7.5192   22.291   8.0980   40.188   7.4383   38.531   8.2933 1.656979 11.14036 
1 1 1  -19    2    4 o   49.798   4.6251   33.873   5.9461   39.741   8.6228   28.552   8.2106   52.988   6.3582   44.235   7.3666 8.753540 9.731037 
1 1 1  -19    2    5 o   12.939   5.7685  -1.1063   3.9518  -1.5670   5.6495  -0.6650   5.5298   15.268   6.8456   15.677   6.9149 -0.4084902 9.730281 
1 1 1  -19    2    6 o   25.168   6.6744   9.3030   4.4585   5.5675   6.5498   12.529   6.0864   21.550   8.2794   28.774   7.8718 -7.223568 11.42426 
1 1 1  -19    2    7 o   16.710   6.5623   2.7514   4.1852   7.0081   6.3908  -0.4448   5.5378   22.704   8.2869   15.754   6.9358 6.950610 10.80639 
1 1 1  -19    2    8 o   36.801   5.2977   19.079   4.9447   17.630   7.0012   20.522   6.9845   33.846   8.0400   36.937   7.4968 -3.091148 10.99286 
1 1 1  -19    2    9 o   54.966   4.1571   41.247   5.9232   43.055   8.7653   39.728   8.0355   54.725   6.2450   52.781   5.9323 1.943501 8.613515 
1 1 1  -19    2   10 o   88.557   3.7109  105.930   8.5823  106.620   12.305  105.277   11.976   87.066   5.4392   86.650   5.3180 0.4156952 7.606934 
1 1 1  -19    2   11 f   44.254   4.8135   27.425   5.4734   39.476   8.2670   18.020   7.3033   52.096   6.1980   33.532   8.3671 18.56443 10.41265 
1 1 1  -19    2   12 o   41.285   4.7953   23.997   5.0738   29.737   7.7363   19.665   6.7211   44.431   6.8905   35.559   7.4749 8.871471 10.16634 
1 1 1  -19    2   13 o   18.738   6.6255   4.9479   4.0481   9.4359   5.8546   0.8368   5.6033   24.316   7.9801   16.268   7.0731 8.047754 10.66350 
1 1 1  -19    2   14 o   17.091   6.4488   3.7345   3.9289   4.8065   5.7522   2.7971   5.3791   19.428   7.6731   17.417   7.2192 2.011799 10.53529 
1 1 1  -19    2   15 o   32.125   5.4047   15.227   4.3733   14.027   6.1269   16.474   6.2443   28.975   7.8859   31.709   7.6326 -2.733084 10.97474 
1 1 1  -19    2   16 o   9.8755   4.7649  -4.7629   3.6870   1.7853   5.7880  -9.2348   4.7831   16.658   7.2156   10.002   4.9483 6.656602 8.749331 
1 1 1  -19    2   17 o   29.604   5.8529   13.527   4.3645   16.907   6.6687   10.994   5.7726   30.978   8.1378   25.042   7.8985 5.936277 11.34061 
1 1 1  -19    2   18 o   9.5221   4.5976  -4.4291   3.4470  -4.9767   5.0323  -3.9451   4.7312   11.815   5.6662   11.851   5.6304 -0.3547573E-01 7.987947 
1 1 1  -19    3    1 o   14.808   6.1809   1.0367   3.9826   0.9712   5.4072   1.1144   5.8880   16.701   7.0989   17.398   7.4018 -0.6970406 10.25578 
1 1 1  -19    3    2 f   41.959   7.9245   26.191   8.3652   25.859   9.9556   26.986   15.428   40.608   9.5484   38.965   12.962 1.642269 16.09956 
1 1 1  -19    3    5 o   42.822   4.8986   25.355   5.3796   26.164   8.0019   24.689   7.2669   41.990   7.5759   41.105   7.0216 0.8848152 10.32941 
1 1 1  -19    3    6 o   37.568   5.4497   19.890   5.1907   20.436   7.4030   19.362   7.2800   36.676   7.9579   35.638   8.0163 1.037453 11.29550 
1 1 1  -19    3    7 o   48.893   4.5751   32.904   5.7739   32.590   8.2062   33.212   8.1253   47.224   6.8542   47.793   6.6937 -0.5684624 9.580461 
1 1 1  -19    3    8 o   41.320   5.0858   23.927   5.3721   15.737   7.3907   33.101   7.8223   31.437   8.7048   47.785   6.4316 -16.34850 10.82306 
1 1 1  -19    3    9 o   18.272   6.7902   4.1964   4.3230   6.8989   6.2875   1.7735   5.9535   22.230   8.2033   17.618   7.4670 4.612637 11.09279 
1 1 1  -19    3   10 o   20.906   6.9813   6.3862   4.4740   13.184   6.7811   1.1467   5.9536   28.607   8.4746   17.076   7.3573 11.53136 11.22268 
1 1 1  -19    3   11 f   31.235   6.1810   14.494   4.8633   13.263   6.9529   15.674   6.8051   28.429   8.6177   31.146   8.2392 -2.716583 11.92265 
1 1 1  -19    3   12 o   32.240   6.0596   15.463   4.9146   12.555   6.9120   18.436   6.9891   27.457   8.6407   33.793   8.0368 -6.336428 11.80050 
1 1 1  -19    3   13 o   48.711   4.4395   33.227   5.5854   36.709   8.3597   30.420   7.5069   49.254   6.6708   44.849   6.6074 4.405148 9.389175 
1 1 1  -19    3   14 o   20.922   6.4881   6.7519   3.9132   9.6988   5.9735   4.5364   5.1793   24.200   8.0665   18.687   7.3115 5.512236 10.88693 
1 1 1  -19    3   15 f   11.829   5.3862  -1.3339   3.6607  -5.8495   5.4819   2.3002   4.9178   12.242   5.8820   16.293   6.8393 -4.051294 9.020771 
1 1 1  -19    3   16 f   43.635   4.5634   27.384   5.1233   27.582   7.4873   27.209   7.0255   41.161   7.2293   41.418   6.7260 -0.2570915 9.874270 
1 1 1  -19    3   17 o   23.102   6.2890   8.6013   3.8960   5.8736   5.7191   10.963   5.3220   19.554   7.6737   25.149   7.5209 -5.595251 10.74471 
1 1 1  -19    3   18 o   18.019   6.4690   5.0128   3.8731   3.8713   5.8516   5.9028   5.1668   17.800   7.4656   19.302   7.3682 -1.501619 10.48936 
1 1 1  -19    4    1 o   28.776   6.4639   12.079   4.7389   9.1582   6.6781   15.042   6.7258   25.032   8.5286   31.404   8.1355 -6.371452 11.78653 
1 1 1  -19    4    2 o   35.886   5.8807   18.321   5.3204   17.496   7.7576   19.054   7.3105   33.546   8.7601   35.426   8.0808 -1.879879 11.91802 
1 1 1  -19    4    3 o   12.247   5.8327  -5.7511   5.1382  -2.2818   5.8352 -17.7256   10.841   15.050   6.8327   15.680   7.6975 -0.6302118 10.29257 
1 1 1  -19    4    7 o   43.504   5.2491   26.634   5.8430   41.196   8.8320   15.299   7.7919   53.289   6.4798   30.754   9.0774 22.53519 11.15286 
1 1 1  -19    4    8 o   23.884   6.9026   8.5989   4.5480   5.9289   6.7877   10.774   6.1268   21.585   8.3908   26.260   8.1142 -4.675623 11.67243 
1 1 1  -19    4    9 o   30.267   6.2598   13.592   4.7846   9.5864   6.5779   18.091   6.9723   24.803   8.4642   33.860   8.0101 -9.056986 11.65354 
1 1 1  -19    4   10 o   25.102   6.7263   9.6296   4.4986   13.238   6.5726   6.4492   6.1703   28.562   8.3105   21.471   8.0860 7.091030 11.59514 
1 1 1  -19    4   11 o   50.146   4.4884   35.123   5.8157   33.282   8.0604   37.123   8.3994   46.960   6.7680   49.755   6.6292 -2.794865 9.473782 
1 1 1  -19    4   12 o   21.352   6.6896   6.9786   4.1481   6.7069   5.8460   7.2541   5.8869   21.302   7.9002   21.860   7.9574 -0.5580463 11.21309 
1 1 1  -19    4   13 o   54.918   6.0739   44.942   8.5653   44.942   8.5653   0.0000   0.0000   54.918   6.0739  ?   ?  0.000000 6.073873 
1 1 1  -19    4   14 o   20.655   6.6481   6.6738   4.0738   16.203   6.7426   1.1954   5.1124   30.701   8.2382   15.657   6.7816 15.04440 10.67045 
1 1 1  -19    4   15 o   21.319   6.6435   7.3028   4.0973   8.3087   5.9859   6.4160   5.6203   22.186   8.0319   20.280   7.6983 1.906078 11.12544 
1 1 1  -19    4   16 o   31.012   5.8769   14.926   4.5853   14.757   6.6961   15.076   6.2920   28.330   8.4279   29.113   8.0199 -0.7823486 11.63391 
1 1 1  -19    4   17 o   51.601   4.0687   37.872   5.4384   35.380   7.5673   40.535   7.8210   47.350   6.2742   51.101   5.9733 -3.750931 8.662888 
1 1 1  -19    5    1 o   43.610   4.9679   26.417   5.5569   24.434   7.8858   28.372   7.8317   40.266   7.7807   43.957   7.0613 -3.691284 10.50724 
1 1 1  -19    5    2 o   43.749   5.0892   26.678   5.7058   26.249   8.0665   27.107   8.0719   41.817   7.6692   42.607   7.5299 -0.7898140 10.74782 
1 1 1  -19    5    3 o   40.702   5.6077   23.469   5.8023   21.984   8.2665   24.910   8.1462   37.483   8.6242   40.428   7.9991 -2.944958 11.76273 
1 1 1  -19    5    4 o   30.552   8.2924   14.601   6.7856   0.0000   0.0000   14.601   6.7856  ?   ?    30.552   8.2924 0.000000 8.292448 
1 1 1  -19    5    5 o   33.685   6.3205   16.604   5.3559   18.247   7.7459   15.099   7.4138   33.846   8.7119   30.723   8.7938 3.122921 12.37853 
1 1 1  -19    5   11 o   62.660   4.0998   54.367   6.6718   54.351   9.8837   54.379   9.0429   60.315   6.3712   61.045   5.7397 -0.7304115 8.575386 
1 1 1  -19    5   12 o   14.194   6.0295   1.0424   3.8964  -0.5396   5.8763   2.2837   5.2052   15.496   6.9623   16.739   7.0320 -1.243430 9.895571 
1 1 1  -19    5   13 o   34.675   5.0710   17.543   4.4563   18.000   6.5485   17.148   6.0817   32.938   7.7433   32.491   7.3406 0.4474869 10.66975 
1 1 1  -19    5   14 o   34.597   5.1945   17.726   4.5483   20.613   6.9087   15.518   6.0426   34.948   7.7709   30.272   7.6424 4.676044 10.89917 
1 1 1  -19    5   15 o   21.081   6.4915   7.2060   3.9252   1.5508   5.4771   13.177   5.6281   15.953   6.9635   27.599   7.5776 -11.64573 10.29129 
1 1 1  -19    5   16 o   23.836   6.5550   9.3940   4.2075   9.4251   5.8550   9.3608   6.0505   22.865   7.9771   22.731   8.0934 0.1332321 11.36383 
1 1 1  -19    5   17 o   42.816   4.6021   26.881   5.0651   28.954   7.1097   24.744   7.2177   42.084   6.6932   37.803   7.5750 4.280720 10.10837 
1 1 1  -19    6    1 o   60.570   4.3590   50.265   6.8490   61.115   10.126   41.116   9.2989   65.506   5.9852   52.947   6.8882 12.55973 9.125255 
1 1 1  -19    6    2 o   40.743   5.2974   23.425   5.5033   30.691   8.2738   17.659   7.3699   45.385   7.2228   33.448   8.4378 11.93664 11.10701 
1 1 1  -19    6    3 o   35.805   5.9757   18.550   5.3908   20.797   7.9177   16.609   7.3602   36.267   8.5069   32.276   8.5833 3.990887 12.08467 
1 1 1  -19    6    4 o   38.386   8.1687   23.007   7.9372   23.007   7.9372   0.0000   0.0000   38.386   8.1687  ?   ?  0.000000 8.168664 
1 1 1  -19    6    5 o   35.856   5.6502   18.503   5.1156   17.976   7.2928   19.014   7.1778   33.597   8.3485   34.793   8.0581 -1.195560 11.60306 
1 1 1  -19    6    6 o   38.229   5.3881   20.891   5.2300   23.578   7.4776   18.318   7.3176   39.102   7.5964   33.805   8.3403 5.297089 11.28125 
1 1 1  -19    6    7 o   22.799   7.3163   7.9453   4.9366   3.8063   6.8478   12.424   7.1232   19.692   8.1525   27.489   8.7850 -7.797245 11.98497 
1 1 1  -19    6    8 o   25.917   7.0356   10.450   4.8842   2.9335   6.7056   18.943   7.1283   18.848   7.9530   34.291   8.0907 -15.44263 11.34499 
1 1 1  -19    6    9 o   13.524   6.0221  -0.5964   4.2923   12.528   6.6539  -9.9508   5.6174   27.399   8.4544   11.161   5.4915 16.23767 10.08130 
1 1 1  -19    7    1 o   15.011   6.4356   0.6786   4.5135   0.1526   6.5318   1.1592   6.2441   17.098   7.5299   17.438   7.5240 -0.3404446 10.64474 
1 1 1  -19    7    2 o   58.619   4.4246   47.410   6.7235   46.097   9.3716   48.802   9.6514   56.104   6.5177   57.743   6.5140 -1.639496 9.214847 
1 1 1  -19    7    3 o   45.068   4.9836   28.572   5.7674   33.723   8.5524   24.275   7.8106   47.349   7.1383   39.516   7.8454 7.832756 10.60684 
1 1 1  -19    7    4 o   37.334   5.9106   20.313   5.5709   16.878   7.5340   24.457   8.2748   32.046   8.7543   39.152   8.3479 -7.105919 12.09648 
1 1 1  -19    7    5 o   15.957   6.7690   1.3776   4.8992   0.7493   7.9022   1.7699   6.2439   18.613   8.2354   17.696   7.5776 0.9178772 11.19111 
1 1 1  -19    7    6 o   29.930   6.4124   13.526   4.8613   14.154   6.9497   12.923   6.8026   29.229   8.5573   27.969   8.5343 1.259851 12.08563 
1 1 1  -19    7    7 o   13.427   5.9897  -0.6992   4.2671  -2.3400   5.9478   1.0411   6.1254   14.730   6.7665   16.934   7.3786 -2.204542 10.01151 
1 1 1  -19    7    8 o   39.984   5.2729   23.118   5.3716   19.437   7.5087   26.978   7.6877   34.077   8.4733   41.465   7.3693 -7.388977 11.22960 
1 1 1  -19    7    9 o   47.972   4.4690   32.409   5.5345   33.594   8.2174   31.424   7.4873   46.590   6.9678   45.506   6.4836 1.083492 9.517769 
1 1 1  -19    7   10 o   26.992   6.3986   11.342   4.4417   21.267   7.1807   5.1911   5.6529   35.903   7.8750   19.484   7.6342 16.41952 10.96801 
1 1 1  -19    7   11 o   15.720   6.3292   2.6648   3.9895  -1.9479   5.6553   7.2344   5.6288   14.257   6.5674   21.271   7.7752 -7.014091 10.17763 
1 1 1  -19    7   12 o   16.483   6.3079   3.6281   3.7926   2.5860   5.6374   4.4897   5.1262   16.944   7.2264   18.183   7.2237 -1.238977 10.21783 
1 1 1  -19    7   13 o   19.833   6.6940   6.3637   4.1137   6.6031   5.8637   6.1318   5.7726   20.201   7.8139   19.750   7.7212 0.4514389 10.98520 
1 1 1  -19    7   14 o   19.427   6.7218   6.1836   4.1531   10.319   6.1811   2.7801   5.6075   23.527   8.1969   16.715   7.1700 6.811537 10.89025 
1 1 1  -19    7   15 o   22.487   6.5905   8.5213   4.1203   16.169   6.1511   2.2966   5.5492   29.932   7.7928   16.228   7.0472 13.70336 10.50673 
1 1 1  -19    8    1 o   43.977   5.2114   27.529   5.8687   32.660   8.6322   23.119   8.0026   46.142   7.4147   37.953   8.3049 8.189167 11.13323 
1 1 1  -19    8    2 o   54.284   4.6345   41.163   6.5071   36.388   9.0347   46.309   9.3797   48.773   7.3191   55.866   6.5536 -7.093529 9.824409 
1 1 1  -19    8    3 o   66.722   4.1810   61.418   7.2486   61.363   10.132   61.476   10.374   64.846   6.0531   64.727   6.2135 0.1189346 8.674534 
1 1 1  -19    8    4 o   39.439   5.5435   22.564   5.5519   21.907   7.8851   23.209   7.8186   36.571   8.4290   37.952   8.1332 -1.380733 11.71313 
1 1 1  -19    8    5 o   15.627   6.7856   0.7439   5.1442   19.979   12.356  -3.2890   5.6578   31.550   11.522   13.845   6.4436 17.70461 13.20114 
1 1 1  -19    8    6 o   15.317   6.4586   1.5042   4.4177   5.0572   6.6621  -1.2842   5.9019   20.159   8.1569   15.169   6.8808 4.990239 10.67152 
1 1 1  -19    8    7 o   21.562   7.0066   7.2449   4.5175   7.2196   6.9347   7.2635   5.9542   21.938   8.4943   21.721   7.9881 0.2173576 11.66034 
1 1 1  -19    8    8 o   21.748   6.8568   7.4348   4.3507   10.065   6.8731   5.6765   5.6199   24.372   8.6316   19.966   7.6696 4.405943 11.54671 
1 1 1  -19    8    9 o   11.187   5.2326  -2.7281   3.8068  -5.0636   5.7364  -0.8901   5.0889   12.921   6.1561   14.205   6.4215 -1.284103 8.895631 
1 1 1  -19    8   10 o   25.029   6.4963   10.010   4.2832   11.503   6.2816   8.7127   5.8555   25.526   8.2595   22.675   7.9736 2.851299 11.48034 
1 1 1  -19    8   11 o   27.869   6.1976   12.297   4.3940   12.521   6.2770   12.082   6.1529   26.316   8.2265   25.917   8.1518 0.3991566 11.58135 
1 1 1  -19    8   12 o   12.573   5.5949  -0.1431   3.6986   2.5979   5.4448  -2.4915   5.0398   16.563   7.0838   12.931   6.0392 3.631857 9.308666 
1 1 1  -19    8   13 o   16.904   6.4658   4.1692   3.9837   6.5854   6.0517   2.3216   5.2919   19.882   7.8645   16.082   6.9327 3.800014 10.48393 
1 1 1  -19    8   14 o   16.390   6.4698   3.7241   4.0875  -1.1745   5.6698   9.0252   5.8982   14.174   6.5456   22.049   7.9743 -7.875074 10.31673 
1 1 1  -19    9    1 o   24.134   7.2546   9.2007   4.9424   12.870   7.4296   6.2876   6.6196   27.428   8.9891   21.243   8.2784 6.185627 12.22026 
1 1 1  -19    9    2 o   26.135   6.9992   10.750   4.8726   17.062   7.5139   6.1688   6.4010   31.622   8.7845   21.001   8.1526 10.62153 11.98468 
1 1 1  -19    9    3 o   11.741   5.5111  -3.3583   4.2871 -12.4802   5.8460   7.2548   6.3057   10.734   5.3379   21.892   8.1880 -11.15807 9.774281 
1 1 1  -19    9    4 o   36.969   5.7111   20.196   5.3361   23.977   7.8839   17.000   7.2489   38.178   8.1551   31.571   8.5716 6.607327 11.83117 
1 1 1  -19    9    5 o   20.968   8.2762   6.2341   6.6884   6.2341   6.6884   0.0000   0.0000   20.968   8.2762  ?   ?  0.000000 8.276196 
1 1 1  -19    9    6 o   16.729   6.6811   3.1739   4.4062   5.5305   7.3330   1.8423   5.5122   20.600   8.4732   16.617   7.1178 3.983393 11.06609 
1 1 1  -19    9    7 o   33.969   5.6947   17.314   4.8731   19.014   7.4872   16.065   6.4187   32.932   8.6091   30.828   7.9280 2.104441 11.70341 
1 1 1  -19    9    8 o   18.602   6.7083   5.1713   4.1697   4.4993   5.9183   5.8338   5.8757   18.763   7.6525   19.890   7.7861 -1.127234 10.91710 
1 1 1  -19    9    9 o   12.344   5.5956  -0.9765   3.8952   6.0490   5.7489  -6.9392   5.2962   19.839   7.7194   11.450   5.5685 8.388673 9.518252 
1 1 1  -19    9   10 o   13.960   5.9853   1.1674   3.9045   4.4103   5.7336  -1.6370   5.3319   18.217   7.4926   13.775   6.3565 4.442684 9.825696 
1 1 1  -19    9   11 o   29.108   5.9581   13.436   4.3766   7.4038   5.9636   20.478   6.4430   20.692   7.9119   34.585   7.3596 -13.89323 10.80564 
1 1 1  -19    9   12 o   17.717   6.5685   4.9065   4.0406   9.1720   5.9079   1.1579   5.5385   22.225   7.9885   15.415   6.8537 6.809609 10.52563 
1 1 1  -19    9   13 o   9.2641   4.5224  -5.3055   3.5876  -6.5514   5.0886  -4.0742   5.0588   11.073   5.4010   12.015   5.7400 -0.9419918 7.881522 
1 1 1  -19   10    1 o   40.258   5.3073   23.607   5.4438   25.917   7.9999   21.615   7.4291   39.806   7.9735   36.155   8.0724 3.651031 11.34638 
1 1 1  -19   10    2 o   26.703   6.9814   11.386   4.9233   6.0561   6.8297   17.151   7.1035   20.822   8.3171   31.658   8.4386 -10.83640 11.84836 
1 1 1  -19   10    3 o   13.374   5.8916  -0.0346   4.0011   6.6467   6.3624  -4.4053   5.1459   21.065   8.1419   12.445   5.9010 8.619654 10.05546 
1 1 1  -19   10    4 o   25.088   7.0109   10.191   4.7712   20.804   7.1818   1.8070   6.3835   35.225   7.9906   17.289   7.5329 17.93593 10.98159 
1 1 1  -19   10    5 o   23.822   7.0676   9.2821   4.7137   8.9176   6.9727   9.5888   6.3968   22.926   8.6031   23.604   8.3306 -0.6782207 11.97548 
1 1 1  -19   10    6 o   14.613   6.4432   0.4341   4.7962  -5.7003   9.1256   2.7753   5.6376   16.095   7.6949   17.163   7.2698 -1.068441 10.58596 
1 1 1  -19   10    7 o   17.314   6.5483   4.2517   4.0572   4.9255   6.0768   3.7098   5.4496   18.965   7.7468   17.623   7.2824 1.342369 10.63231 
1 1 1  -19   10    8 o   8.8779   4.3680  -6.3362   3.5544  -8.8665   5.5129  -4.5361   4.6500   11.034   5.4310   11.429   5.4717 -0.3945284 7.709412 
1 1 1  -19   10    9 o   13.625   5.8737   1.0173   3.7988  -0.2636   5.2434   2.4324   5.5111   14.369   6.5050   16.410   7.0745 -2.040662 9.610631 
1 1 1  -19   10   10 o   23.912   6.6777   9.7089   4.3300   10.288   6.1233   9.1298   6.1238   23.282   8.1558   22.116   8.1059 1.166323 11.49883 
1 1 1  -19   10   11 o   10.717   5.0725  -2.9351   3.7700  -3.5224   5.4226  -2.3858   5.2449   12.713   6.0367   13.036   6.1117 -0.3228598 8.590341 
1 1 1  -19   10   12 o   35.383   5.3432   19.415   4.7835   22.034   6.7811   16.821   6.7488   34.988   7.6359   29.286   8.3925 5.702358 11.34639 
1 1 1  -19   11    1 o   24.262   6.9632   9.6044   4.6428   19.165   7.3706   3.3151   5.9779   33.001   8.5003   17.902   7.5291 15.09862 11.35525 
1 1 1  -19   11    2 o   22.125   7.0414   7.9917   4.5798   3.8790   6.7319   11.535   6.2487   18.751   7.9433   25.586   8.2336 -6.834553 11.44066 
1 1 1  -19   11    3 o   22.773   6.9749   8.5407   4.5385   9.1900   6.8798   8.0405   6.0389   22.920   8.5565   21.871   8.0445 1.048214 11.74423 
1 1 1  -19   11    4 o   24.859   6.8330   10.197   4.5734   10.020   7.0869   10.323   5.9869   23.474   8.6998   24.110   8.0758 -0.6366386 11.87034 
1 1 1  -19   11    5 o   14.175   6.1581   0.9182   4.2404   1.6895   6.1450   0.2170   5.8589   16.583   7.3033   15.427   6.9396 1.156022 10.07452 
1 1 1  -19   11    6 o   31.701   7.3449   17.156   5.9616   18.256   11.928   16.790   6.8830   27.205   10.947   30.060   8.4279 -2.854471 13.81571 
1 1 1  -19   11    7 o   33.205   5.9351   17.376   4.9577   13.149   7.1094   21.378   6.9170   25.765   8.7996   34.785   7.8061 -9.019478 11.76299 
1 1 1  -19   11    8 o   15.124   6.2865   2.4534   4.0954   0.5686   5.5615   4.6862   6.0532   15.050   6.7665   18.204   7.6111 -3.153812 10.18406 
1 1 1  -19   11    9 o   26.062   6.3410   11.303   4.2746   6.5236   6.0278   16.139   6.0628   19.553   7.8124   29.717   7.7366 -10.16414 10.99490 
1 1 1  -19   11   10 o   11.545   5.3768  -1.8986   3.9500  -2.0844   5.8139  -1.7393   5.3831   13.735   6.4378   13.448   6.2674 0.2873735 8.984719 
1 1 1  -19   12    1 o   14.574   6.2744   1.3206   4.3233   12.514   7.0797  -5.3358   5.4594   25.562   8.7800   12.211   5.8681 13.35066 10.56046 
1 1 1  -19   12    2 o   22.361   7.2451   8.5827   4.8322   12.916   7.0421   4.7264   6.6430   25.872   8.7582   18.841   7.9311 7.030972 11.81555 
1 1 1  -19   12    3 o   14.626   6.3130   1.3762   4.3991   4.5849   6.4074  -1.4851   6.0506   18.552   7.7982   14.569   6.7399 3.983263 10.30722 
1 1 1  -19   12    4 o   17.062   6.7401   4.0882   4.4393   0.2693   6.5780   7.2822   6.0159   15.884   7.2278   20.537   7.9229 -4.653700 10.72443 
1 1 1  -19   12    5 o   14.754   6.3110   1.7798   4.3227   5.8941   6.5069  -1.4704   5.7833   19.308   7.9663   14.157   6.5635 5.150619 10.32190 
1 1 1  -19   12    6 o   17.054   7.4681   2.9297   6.3450   2.9297   6.3450   0.0000   0.0000   17.054   7.4681  ?   ?  0.000000 7.468090 
1 1 1  -19   12    7 o   21.651   8.4155   9.1252   6.8270   9.1252   6.8270   0.0000   0.0000   21.651   8.4155  ?   ?  0.000000 8.415507 
1 1 1  -19   12    8 o   30.654   5.9739   15.236   4.6105   17.644   6.6776   13.042   6.3735   30.229   8.2350   25.543   8.3235 4.685654 11.70879 
1 1 1  -19   13    1 o   25.596   6.7409   11.138   4.5683   11.451   6.5907   10.848   6.3379   24.176   8.4618   23.719   8.2981 0.4569149 11.85163 
1 1 1  -19   13    2 o   17.536   6.8789   4.6355   4.5940   7.2025   6.8440   2.5305   6.1976   20.274   8.2444   16.739   7.3543 3.534248 11.04787 
1 1 1  -19   13    3 o   20.750   7.2577   7.6225   4.8481   6.9307   6.9487   8.2787   6.7674   19.992   8.2385   21.041   8.3186 -1.048698 11.70782 
1 1 1  -19   13    4 o   14.342   6.2767   1.2264   4.4761  -2.6346   6.2820   5.2080   6.3794   13.982   6.5965   18.519   7.7826 -4.537733 10.20209 
1 1 1  -19   13    5 o   21.077   7.0669   7.9222   4.5844   10.701   6.5651   5.2775   6.4046   23.038   8.4006   18.494   7.7863 4.543175 11.45415 
1 1 1  -19   13    6 o   15.939   6.5111   3.4019   4.2933   0.2457   5.7934   7.2469   6.3943   14.812   6.7568   19.871   8.0084 -5.058588 10.47803 
1 1 1  -19   14    1 o   14.919   6.3930   2.0566   4.4497  -0.7219   6.3127   4.8004   6.2732   14.826   6.8678   18.089   7.6656 -3.262749 10.29219 
1 1 1  -19   14    2 o   17.326   6.7464   4.7139   4.3934   9.5861   6.2813   0.0473   6.1473   21.997   8.1829   15.028   6.8945 6.968875 10.70020 
1 1 1  -18  -15    1 o   45.179   5.0449   29.289   5.8507   31.106   8.3756   27.558   8.1761   44.340   7.5007   41.336   7.8613 3.003727 10.86556 
1 1 1  -18  -15    2 o   46.326   5.0706   30.791   6.0343   33.087   8.8044   28.757   8.2867   45.609   7.6636   42.356   7.7781 3.253117 10.91923 
1 1 1  -18  -15    3 f   28.018   6.5102   12.111   4.6727   10.879   6.9847   13.109   6.2867   25.404   8.7212   28.066   8.1166 -2.661974 11.91382 
1 1 1  -18  -15    4 o   28.632   6.8416   12.814   5.0458   8.8491   7.0825   16.901   7.1904   23.503   8.6998   31.622   8.5167 -8.118341 12.17461 
1 1 1  -18  -15    5 f   26.355   6.7790   10.864   4.6923   7.2672   6.5037   14.770   6.7766   21.957   8.2941   29.619   8.3830 -7.662313 11.79265 
1 1 1  -18  -15    6 o   27.473   6.6480   11.722   4.7180   12.267   6.5221   11.123   6.8334   27.008   8.3762   25.692   8.6278 1.316261 12.02496 
1 1 1  -18  -15    7 o   11.718   5.4810  -3.0634   4.1772  -0.4927   5.8103  -5.8136   6.0095   15.512   6.9495   13.124   6.2663 2.387831 9.357429 
1 1 1  -18  -15    9 o   28.153   6.2258   12.105   4.4558   4.6472   5.9938   21.319   6.6619   19.357   7.7704   36.811   7.1879 -17.45382 10.58510 
1 1 1  -18  -14    1 o   31.560   6.4681   15.166   5.1519   20.148   7.3684   10.401   7.2061   35.071   8.1929   25.059   8.8421 10.01201 12.05432 
1 1 1  -18  -14    2 o   44.286   4.8732   27.843   5.5428   28.381   7.5402   27.211   8.1758   43.055   6.9420   41.307   7.8662 1.747807 10.49140 
1 1 1  -18  -14    3 o   32.637   6.4473   16.137   5.3003   18.609   7.3017   13.383   7.7062   33.584   8.3583   27.904   9.1553 5.680864 12.39686 
1 1 1  -18  -14    4 o   18.979   6.9587   4.9745   4.5137   3.5895   5.8681   6.9812   7.0634   18.578   7.6034   22.074   8.5655 -3.495918 11.45336 
1 1 1  -18  -14    5 f   48.841   6.4847   35.682   8.0668   35.682   8.0668   0.0000   0.0000   48.841   6.4847  ?   ?  0.000000 6.484722 
1 1 1  -18  -14    8 o   19.430   6.7649   5.4939   4.2098   5.7065   5.7354   5.2456   6.1986   20.313   7.7610   20.139   7.9616 0.1740799 11.11847 
1 1 1  -18  -14    9 o   25.509   6.7550   10.141   4.5712   5.7000   6.1478   15.633   6.8361   20.469   7.9776   30.611   8.3294 -10.14190 11.53344 
1 1 1  -18  -14   10 o   33.637   5.8082   16.773   4.9177   8.7353   6.7290   25.988   7.2048   23.394   8.5087   41.040   6.9717 -17.64613 11.00014 
1 1 1  -18  -14   11 o   12.759   5.6867  -0.6262   3.8371  -1.9726   5.2061   0.9749   5.6773   13.886   6.3612   16.314   7.1062 -2.427755 9.537398 
1 1 1  -18  -14   12 o   31.070   5.9877   14.507   4.6823   4.8314   6.3064   26.392   6.9897   19.722   7.9515   41.551   6.6669 -21.82956 10.37657 
1 1 1  -18  -14   13 o   41.326   4.8474   24.422   5.1321   21.464   7.2000   27.477   7.3172   36.319   7.8222   42.134   6.8879 -5.815334 10.42258 
1 1 1  -18  -13    1 o   20.936   7.0325   6.5011   4.5400   4.6559   6.0700   8.8440   6.8398   19.766   7.8581   23.887   8.5945 -4.120934 11.64538 
1 1 1  -18  -13    2 o   32.295   6.0338   15.391   4.9018   9.9485   6.5878   22.141   7.3368   25.018   8.4710   37.623   7.7258 -12.60519 11.46499 
1 1 1  -18  -13    3 o   14.926   6.3831   0.8220   4.4202  -1.3389   5.9770   3.4302   6.5666   15.455   6.9754   19.220   7.9723 -3.765122 10.59305 
1 1 1  -18  -13    4 o   21.708   6.6926   7.0684   4.1708   7.8583   5.7555   6.1948   6.0523   22.813   7.9118   21.227   8.0052 1.586363 11.25524 
1 1 1  -18  -13    6 o   37.083   9.9801   23.855   9.8781   0.0000   0.0000   23.855   9.8781  ?   ?    37.083   9.9801 0.000000 9.980069 
1 1 1  -18  -13    7 o   35.969   5.5354   18.684   5.0330   9.2147   6.7946   30.197   7.4917   24.300   8.5847   45.091   6.5540 -20.79074 10.80052 
1 1 1  -18  -13    8 o   19.185   6.7481   5.1836   4.1939   5.2858   5.7934   5.0711   6.0791   20.162   7.7758   20.140   7.9090 0.2186203E-01 11.09125 
1 1 1  -18  -13    9 o   24.918   6.4740   9.4525   4.2511   13.083   6.0522   5.9166   5.9726   28.553   7.8655   20.800   7.9263 7.753231 11.16655 
1 1 1  -18  -13   10 o   40.764   4.9444   23.600   5.1559   19.139   7.1838   28.338   7.4044   34.390   8.1275   43.305   6.7689 -8.914200 10.57700 
1 1 1  -18  -13   11 o   14.068   6.0138   0.7422   3.9204  -0.5359   5.6451   1.9329   5.4486   15.390   6.8755   16.881   7.1484 -1.491225 9.918306 
1 1 1  -18  -13   12 o   15.654   6.3104   2.3751   3.9712   7.4482   5.6423  -2.6050   5.5904   22.006   7.8177   14.085   6.5029 7.920503 10.16879 
1 1 1  -18  -13   13 o   39.693   4.8089   22.447   4.8832   20.472   6.8218   24.521   6.9931   35.837   7.5285   39.804   6.9820 -3.967079 10.26777 
1 1 1  -18  -13   14 o   16.532   6.3667   3.3200   3.8794   4.0183   5.4840   2.6205   5.4887   18.489   7.4288   17.318   7.2447 1.171228 10.37656 
1 1 1  -18  -13   15 o   9.9310   4.7455  -3.9504   3.4615  -6.4378   4.8694  -1.4095   4.9215   11.208   5.4244   13.781   6.2637 -2.573199 8.286051 
1 1 1  -18  -12    1 o   20.001   6.8683   5.6537   4.3323   7.6769   5.7465   2.9898   6.5940   22.800   7.9057   19.099   7.9611 3.700701 11.21958 
1 1 1  -18  -12    2 o   93.269   3.6497  117.361   8.8897  113.004   12.494  121.830   12.652   89.750   5.3549   93.371   5.2092 -3.620445 7.470654 
1 1 1  -18  -12    3 o   23.795   6.6408   8.4647   4.2837   4.0688   6.1361   12.644   5.9830   19.614   7.8661   28.526   7.8049 -8.912060 11.08117 
1 1 1  -18  -12    5 o   10.454   4.9622  -3.9650   3.6579  -0.4259   5.9182  -6.1528   4.6531   16.098   7.1244   11.190   5.3874 4.907679 8.932036 
1 1 1  -18  -12    6 o   34.873   5.1688   17.209   4.5648   15.265   6.6501   18.941   6.2772   31.192   8.0940   35.549   7.0106 -4.357050 10.70800 
1 1 1  -18  -12    7 o   26.853   6.1471   10.648   4.2177   9.2381   5.9408   12.081   5.9891   24.567   8.0375   27.822   7.8832 -3.255524 11.25813 
1 1 1  -18  -12    8 o   16.802   6.2821   3.4106   3.7113   5.6966   5.5463   1.5572   4.9941   20.640   7.6871   16.350   6.8791 4.290714 10.31572 
1 1 1  -18  -12    9 o   16.307   6.2273   3.0374   3.6914   4.5939   5.4526   1.7204   5.0155   19.453   7.5321   16.476   6.9111 2.976826 10.22228 
1 1 1  -18  -12   10 o   13.443   5.8574  -0.0148   3.8600   3.6844   5.6621  -3.2268   5.2761   18.739   7.5417   13.500   6.2624 5.238554 9.802764 
1 1 1  -18  -12   11 o   46.781   4.4418   30.423   5.3614   23.154   7.2577   39.153   7.9543   38.721   7.4477   51.913   5.9764 -13.19155 9.549094 
1 1 1  -18  -12   12 o   28.463   5.8825   12.012   4.2280   5.7416   5.8328   18.955   6.1375   20.550   7.8325   35.219   6.9199 -14.66872 10.45147 
1 1 1  -18  -12   13 o   18.782   6.4304   5.0751   3.7966   6.7025   5.6156   3.7050   5.1526   21.319   7.7701   18.116   7.2280 3.202986 10.61215 
1 1 1  -18  -12   14 o   19.537   6.5779   5.6528   3.9721   4.6801   5.7861   6.5198   5.4627   19.357   7.6795   20.972   7.6605 -1.614656 10.84703 
1 1 1  -18  -12   15 o   69.700   5.2662   69.858   9.5150   69.858   9.5150   0.0000   0.0000   69.700   5.2662  ?   ?  0.000000 5.266201 
1 1 1  -18  -12   16 o   31.367   7.5192   15.909   6.0793   15.909   6.0793   0.0000   0.0000   31.367   7.5192  ?   ?  0.000000 7.519166 
1 1 1  -18  -11    1 o   70.623   3.8643   67.531   7.1001   70.535   10.243   64.752   9.8506   70.841   5.5819   67.835   5.6109 3.005486 7.914510 
1 1 1  -18  -11    2 f   82.602   3.6447   91.760   7.8621   73.630   10.467  115.235   11.910   72.427   5.5766   91.275   5.0158 -18.84788 7.500428 
1 1 1  -18  -11    4 o   13.267   5.8483  -0.5615   3.9490  -9.0516   6.1844   5.2835   5.1314   12.488   6.0603   20.159   7.4153 -7.670733 9.576769 
1 1 1  -18  -11    5 o   37.694   4.9718   19.850   4.7747   21.487   7.0566   18.467   6.4846   37.852   7.4038   35.078   7.3156 2.773907 10.40833 
1 1 1  -18  -11    6 o   10.974   5.0649  -2.2803   3.3872  -1.8942   5.0606  -2.5937   4.5591   14.084   6.3818   12.877   5.9188 1.206569 8.703979 
1 1 1  -18  -11    7 o   18.035   6.1967   4.3947   3.5267   13.360   5.9507  -0.4589   4.3784   29.524   7.6543   14.014   6.1686 15.51022 9.830501 
1 1 1  -18  -11    8 o   35.315   4.9890   17.505   4.4731   18.781   6.8434   16.554   5.9104   35.060   7.6861   33.252   7.0263 1.808365 10.41369 
1 1 1  -18  -11    9 f   20.409   6.5893   5.9987   3.9997   0.0083   5.6158   12.166   5.6980   16.026   7.0217   28.129   7.5838 -12.10244 10.33534 
1 1 1  -18  -11   10 o   14.804   6.0282   1.6713   3.6653   6.0205   5.6921  -1.4093   4.7906   21.109   7.8021   13.928   6.2695 7.180881 10.00900 
1 1 1  -18  -11   11 o   17.216   6.1657   3.8632   3.5164  -1.1480   5.1910   8.1127   4.7802   14.640   6.5631   23.193   7.1674 -8.552520 9.718329 
1 1 1  -18  -11   12 o   56.644   3.8191   43.729   5.6166   46.451   8.2020   41.326   7.7071   57.079   5.5734   53.824   5.5633 3.254715 7.874852 
1 1 1  -18  -11   13 o   18.908   6.4234   5.0911   3.7881   0.6015   5.6367   8.7890   5.1156   16.246   7.0785   23.817   7.4235 -7.571014 10.25738 
1 1 1  -18  -11   14 o   40.806   4.4993   23.329   4.7150   18.633   6.6584   28.053   6.6777   34.328   7.6255   43.696   6.0109 -9.367916 9.709771 
1 1 1  -18  -11   15 o   36.078   4.7832   18.514   4.3956   16.020   6.3525   20.804   6.0884   31.502   7.7702   37.058   6.5296 -5.556845 10.14948 
1 1 1  -18  -11   16 o   13.992   5.8133   1.3584   3.4998   0.3045   5.2258   2.2155   4.7128   15.328   6.7432   16.239   6.7464 -0.9115324 9.538565 
1 1 1  -18  -11   17 o   16.851   6.2428   3.7626   3.6484   0.9351   5.2254   6.4518   5.0961   15.733   6.8353   20.658   7.4200 -4.924948 10.08846 
1 1 1  -18  -10    1 o   55.105   4.1079   41.219   5.8692   34.893   8.2193   47.801   8.3837   49.262   6.5513   58.473   5.5570 -9.210217 8.590707 
1 1 1  -18  -10    3 o   49.473   6.1206   34.734   7.7390   0.0000   0.0000   34.734   7.7390  ?   ?    49.473   6.1206 0.000000 6.120556 
1 1 1  -18  -10    4 o   19.656   6.6438   5.2947   4.0523   4.1903   5.7218   6.4062   5.7399   19.655   7.6863   21.828   7.8708 -2.172642 11.00136 
1 1 1  -18  -10    5 o   15.895   6.1903   2.5059   3.6996   2.9628   5.4800   2.1233   5.0148   18.328   7.4042   17.087   7.0150 1.241201 10.19966 
1 1 1  -18  -10    6 o   48.763   4.2840   32.419   5.4002   35.143   8.0208   30.160   7.3036   49.601   6.3369   45.962   6.2467 3.639301 8.898145 
1 1 1  -18  -10    7 o   66.190   3.7166   59.005   6.3984   47.551   8.6050   73.168   9.5690   58.178   5.7385   72.806   5.0643 -14.62849 7.653572 
1 1 1  -18  -10    8 o   37.245   4.7630   19.241   4.5267   21.069   6.5579   17.577   6.2562   37.884   6.8819   34.350   7.2042 3.534241 9.962991 
1 1 1  -18  -10    9 o   15.104   6.1130   1.7875   3.7425   0.7628   5.5308   2.6530   5.0829   16.535   7.1075   17.548   7.1162 -1.012873 10.05769 
1 1 1  -18  -10   10 o   14.639   5.8642   1.8062   3.4060  -0.8536   4.9701   4.1615   4.6770   14.613   6.4950   18.600   7.0317 -3.986869 9.572359 
1 1 1  -18  -10   11 o   19.150   6.2980   5.1718   3.6459  -0.1632   5.3878   9.6782   4.9518   15.620   6.8598   25.286   7.1694 -9.665797 9.922544 
1 1 1  -18  -10   12 o   38.840   4.6229   20.981   4.5969   15.779   6.5780   25.946   6.4267   31.798   7.9442   42.442   5.9627 -10.64406 9.933023 
1 1 1  -18  -10   13 o   13.805   5.7621   1.0281   3.4608   3.1546   5.4042  -0.4502   4.5059   18.108   7.3398   14.119   6.2341 3.989501 9.629995 
1 1 1  -18  -10   14 o   16.084   5.9940   3.1493   3.3732   2.6342   5.0345   3.5689   4.5440   17.208   7.0426   17.636   6.8627 -0.4277611 9.833358 
1 1 1  -18  -10   15 o   13.538   5.6769   0.9794   3.3826   3.5349   5.4553  -0.6168   4.3115   18.269   7.3850   13.588   6.0440 4.680503 9.542981 
1 1 1  -18  -10   16 o   18.575   6.1720   5.0223   3.4981   9.1501   5.4172   2.0700   4.5814   23.952   7.6618   16.047   6.6579 7.905064 10.15042 
1 1 1  -18  -10   17 o   51.372   3.8163   36.401   5.0833   35.241   7.2983   37.494   7.0843   48.872   5.8336   50.810   5.4227 -1.938126 7.964653 
1 1 1  -18   -9    3 o   20.506   6.3956   5.9296   3.7963   2.9698   5.6644   8.3433   5.1151   18.631   7.5274   23.955   7.4161 -5.324263 10.56689 
1 1 1  -18   -9    4 o   14.355   5.9200   1.1723   3.5914  -1.3377   5.5160   3.0194   4.7318   15.249   6.8057   17.693   6.9684 -2.444345 9.740396 
1 1 1  -18   -9    5 o   38.142   4.9125   20.098   4.7796   17.051   6.7738   23.120   6.7450   33.747   7.8364   40.091   6.6772 -6.343819 10.29530 
1 1 1  -18   -9    6 o   77.034   3.5661   79.285   7.1740   82.036   10.621   76.976   9.7290   77.153   5.3034   74.945   4.9995 2.207596 7.288450 
1 1 1  -18   -9    7 o   11.629   5.2009  -1.0922   3.2397   1.6803   5.3923  -2.6582   4.0526   17.215   7.1894   12.050   5.5540 5.164898 9.084866 
1 1 1  -18   -9    8 o   48.905   4.1777   32.486   5.2844   37.091   7.7586   28.501   7.2173   51.344   5.8930   44.672   6.3667 6.672115 8.675376 
1 1 1  -18   -9    9 o   16.024   5.9851   2.9292   3.3670   4.2162   5.3056   2.0613   4.3567   19.319   7.4440   16.236   6.5869 3.083580 9.939794 
1 1 1  -18   -9   10 o   15.325   5.9758   2.3054   3.4509  -2.4788   5.0643   6.4528   4.7152   13.785   6.2994   21.357   7.1669 -7.571863 9.541849 
1 1 1  -18   -9   11 o   17.683   6.2099   4.1052   3.5510  -1.7757   4.9081   10.565   5.1440   13.945   6.3050   26.485   7.2332 -12.53939 9.595431 
1 1 1  -18   -9   12 o   22.490   6.0606   7.4190   3.6400   3.7365   5.1463   11.106   5.1491   18.546   7.2789   27.083   7.1681 -8.537868 10.21585 
1 1 1  -18   -9   13 o   22.572   6.1790   7.5249   3.7488   8.9028   5.4595   6.2957   5.1566   24.208   7.6862   21.144   7.4777 3.064642 10.72351 
1 1 1  -18   -9   14 o   40.017   4.3516   22.155   4.4743   26.098   6.5454   18.697   6.1301   42.406   6.0847   35.285   6.8997 7.120712 9.199435 
1 1 1  -18   -9   15 o   53.347   3.7691   38.818   5.2172   36.405   7.3547   41.261   7.4020   50.314   5.6977   53.895   5.3288 -3.580559 7.801302 
1 1 1  -18   -9   16 o   25.566   5.5579   9.6393   3.6049   7.8264   5.0530   11.518   5.1444   22.529   7.4147   27.120   7.1586 -4.590590 10.30649 
1 1 1  -18   -9   17 o   47.344   3.9718   30.994   4.8653   34.494   7.2808   28.170   6.5398   48.441   5.8756   43.734   5.8746 4.707420 8.308581 
1 1 1  -18   -9   19 o   13.350   5.6364   0.9561   3.3714  -1.7942   4.8290   3.5714   4.7090   13.387   6.1303   17.390   6.9189 -4.003279 9.244032 
1 1 1  -18   -8    2 o   41.577   4.5372   23.562   4.8465   19.106   6.8874   27.932   6.8211   36.091   7.5499   44.652   6.0014 -8.560925 9.644585 
1 1 1  -18   -8    3 o   59.273   3.9100   47.173   6.0183   47.254   8.7568   47.100   8.2852   58.369   5.8224   58.460   5.4913 -0.9079742E-01 8.003395 
1 1 1  -18   -8    4 o   54.573   4.0472   40.097   5.7269   30.636   7.7254   51.639   8.5329   46.530   6.5380   61.291   5.3856 -14.76191 8.470551 
1 1 1  -18   -8    5 o   58.382   3.8352   45.735   5.8149   44.386   8.2949   47.040   8.1541   56.616   5.6871   58.457   5.4024 -1.840668 7.844007 
1 1 1  -18   -8    6 o   13.321   5.6331   0.4599   3.3759   1.6681   5.2365  -0.3994   4.4161   17.118   7.1113   14.303   6.2477 2.815062 9.465973 
1 1 1  -18   -8    7 o   59.629   3.8540   47.775   5.9695   49.150   8.7994   46.602   8.1252   59.492   5.7347   58.103   5.4172 1.389069 7.888756 
1 1 1  -18   -8    8 o   24.335   6.0088   8.5287   3.7959   10.010   5.6212   7.2873   5.1467   26.009   7.7184   22.692   7.4838 3.316742 10.75081 
1 1 1  -18   -8    9 o   42.075   4.2030   24.079   4.5565   28.706   6.8754   20.455   6.0845   45.110   5.9838   37.774   6.3962 7.336597 8.758859 
1 1 1  -18   -8   10 o   36.658   4.4081   18.433   4.1355   21.978   6.2564   15.682   5.5111   39.154   6.3349   32.799   6.6615 6.355717 9.192730 
1 1 1  -18   -8   11 o   17.606   6.0451   4.1126   3.3560   7.5463   5.0388   1.3752   4.4990   22.809   7.3992   15.768   6.5744 7.041830 9.898067 
1 1 1  -18   -8   12 o   29.699   5.2944   12.518   3.9558   9.3559   5.8330   15.211   5.3827   24.941   7.9475   32.157   6.6299 -7.215452 10.34982 
1 1 1  -18   -8   13 o   22.949   6.0025   7.7190   3.6385   3.5026   5.0321   12.338   5.2671   18.225   7.1834   28.597   7.0884 -10.37218 10.09190 
1 1 1  -18   -8   14 o   56.255   3.7388   42.927   5.4615   47.645   8.1614   39.100   7.3496   58.104   5.4420   52.609   5.4274 5.494175 7.685773 
1 1 1  -18   -8   15 o   51.249   3.8897   35.844   5.1670   38.109   7.5610   33.859   7.0774   51.617   5.7044   48.648   5.6776 2.969383 8.048286 
1 1 1  -18   -8   16 o   57.779   5.4294   47.608   8.0965   47.608   8.0965   0.0000   0.0000   57.779   5.4294  ?   ?  0.000000 5.429412 
1 1 1  -18   -8   17 o   54.951   5.4800   43.512   7.7592   43.512   7.7592   0.0000   0.0000   54.951   5.4800  ?   ?  0.000000 5.480005 
1 1 1  -18   -8   19 o   42.936   3.9734   25.661   4.4047   20.891   6.1421   30.712   6.3202   36.770   6.6407   45.880   5.3768 -9.110435 8.544579 
1 1 1  -18   -8   20 o   22.007   6.0486   7.4772   3.5838   7.3203   5.1623   7.6230   4.9790   21.475   7.4905   21.828   7.3645 -0.3531246 10.50441 
1 1 1  -18   -7    1 o   59.767   4.0838   47.983   6.3360   49.810   9.2013   46.334   8.7376   59.983   5.9525   57.885   5.8609 2.098389 8.353564 
1 1 1  -18   -7    2 o   40.522   4.7719   22.416   4.9531   23.672   7.3637   21.378   6.6937   40.604   7.2083   38.697   6.8755 1.907352 9.961541 
1 1 1  -18   -7    3 o   50.267   4.2992   34.093   5.5894   29.594   7.9649   38.459   7.8457   45.673   6.8921   52.747   5.7909 -7.073978 9.001937 
1 1 1  -18   -7    4 o   30.812   5.4762   13.267   4.2451   13.853   6.3280   12.787   5.7243   30.669   7.8636   29.592   7.4206 1.076204 10.81213 
1 1 1  -18   -7    5 o   73.928   3.5941   72.708   6.9391   77.277   10.182   68.746   9.4819   75.297   5.2101   71.038   5.1459 4.258995 7.322988 
1 1 1  -18   -7    6 o   81.090   3.4953   87.419   7.4020  101.794   11.358   76.808   9.7589   86.540   5.0477   75.165   5.0000 11.37463 7.104897 
1 1 1  -18   -7    7 o   47.626   4.0039   30.540   4.9337   34.345   7.7385   27.935   6.4039   49.586   6.1048   44.903   5.5815 4.683708 8.271761 
1 1 1  -18   -7    8 o   96.240   4.9117  125.875   12.304  125.875   12.304   0.0000   0.0000   96.240   4.9117  ?   ?  0.000000 4.911743 
1 1 1  -18   -7    9 o   63.075   3.6319   53.269   5.9572   53.569   8.6662   53.000   8.2025   62.352   5.3747   62.180   5.0960 0.1711998 7.406528 
1 1 1  -18   -7   10 o   22.659   6.2428   7.4102   3.8122   8.1401   6.1527   6.9554   4.8568   23.943   8.1861   22.177   7.2678 1.765936 10.94684 
1 1 1  -18   -7   11 o   16.350   6.1453   3.0026   3.5604   15.980   6.1176  -3.6448   4.3784   32.800   7.3268   12.038   5.6245 20.76169 9.236718 
1 1 1  -18   -7   12 o   18.220   6.2154   4.4595   3.5469   4.8892   5.2447   4.0972   4.8149   19.922   7.4642   18.759   7.1243 1.162558 10.31842 
1 1 1  -18   -7   13 o   46.691   4.0759   29.705   4.9201   27.356   7.0130   31.981   6.9044   43.544   6.3542   47.572   5.6691 -4.028065 8.515584 
1 1 1  -18   -7   14 o   11.040   5.0263  -1.6052   3.1862   0.0697   4.7262  -3.0007   4.3140   14.897   6.4865   12.199   5.6603 2.697814 8.608891 
1 1 1  -18   -7   15 o   44.696   4.1840   27.455   4.8270   32.383   7.1269   23.278   6.5610   47.489   5.8716   39.744   6.5495 7.745712 8.796165 
1 1 1  -18   -7   16 o   56.227   3.6753   42.974   5.3671   34.804   7.4713   51.687   7.7148   49.038   5.9563   60.780   4.9021 -11.74215 7.714172 
1 1 1  -18   -7   17 o   32.145   4.7971   14.677   3.9038   13.574   5.8348   15.571   5.2527   29.255   7.5768   32.127   6.4841 -2.872204 9.972472 
1 1 1  -18   -7   19 o   38.838   5.0406   21.789   4.9919   18.040   8.6778   23.643   6.1028   31.277   9.6555   39.653   6.0878 -8.375822 11.41449 
1 1 1  -18   -7   20 o   21.708   6.1173   7.2820   3.6167   5.8711   5.4249   8.4108   4.8524   20.010   7.5711   22.831   7.2460 -2.820436 10.47977 
1 1 1  -18   -6    1 o   71.868   3.7012   68.857   6.9230   71.592   10.170   66.496   9.4506   72.452   5.4142   69.922   5.2129 2.530029 7.515832 
1 1 1  -18   -6    2 o   21.714   6.4469   6.6207   3.9211   14.577   6.0855   0.9726   5.1273   31.682   7.4758   16.538   6.9650 15.14354 10.21756 
1 1 1  -18   -6    3 o   95.224   3.4996  120.316   8.7027  114.829   12.455  125.551   12.165   92.015   5.2044   96.585   4.8230 -4.570618 7.095583 
1 1 1  -18   -6    4 o   54.894   3.9395   40.350   5.6099   42.624   8.1666   38.317   7.7195   55.696   5.6948   52.783   5.6901 2.912651 8.050368 
1 1 1  -18   -6    5 o   30.175   5.4685   12.704   4.1506   19.896   6.7768   8.3868   5.2507   37.217   7.2332   24.306   7.5119 12.91059 10.42821 
1 1 1  -18   -6    6 o   67.063   3.5857   59.931   6.2571   62.631   9.2900   57.689   8.4652   67.775   5.2906   65.173   5.0121 2.601540 7.287796 
1 1 1  -18   -6    7 o   30.977   5.5374   13.420   4.3151   21.775   6.7219   7.5632   5.6279   39.090   6.8333   23.398   7.8300 15.69199 10.39243 
1 1 1  -18   -6    8 o   38.824   4.5076   20.521   4.4852   19.428   6.5408   21.492   6.1623   36.722   7.0771   39.046   6.2543 -2.324909 9.444684 
1 1 1  -18   -6    9 o   50.329   3.9935   34.093   5.2058   27.022   7.3437   41.236   7.3806   43.613   6.6588   54.827   5.2176 -11.21418 8.459488 
1 1 1  -18   -6   10 o   70.748   3.5589   66.892   6.5543   74.603   9.8689   60.807   8.7671   73.816   5.1517   66.658   5.0744 7.158508 7.231179 
1 1 1  -18   -6   11 o   33.559   5.0364   15.667   4.2776   14.002   6.2435   17.139   5.8724   30.547   7.7994   34.344   6.7880 -3.797338 10.33960 
1 1 1  -18   -6   12 o   24.819   6.0149   8.9225   3.8579  -1.0020   5.3169   19.957   5.6064   15.124   6.7201   37.471   5.9263 -22.34722 8.959942 
1 1 1  -18   -6   13 o   42.974   4.3384   25.287   4.8022   20.188   6.7014   30.669   6.8849   36.885   7.2155   46.577   5.7848 -9.692177 9.248070 
1 1 1  -18   -6   14 o   54.117   3.9208   39.764   5.5036   37.288   7.8226   42.191   7.7447   51.141   5.9695   54.777   5.4877 -3.635937 8.108625 
1 1 1  -18   -6   15 o   50.530   3.9461   34.815   5.1659   28.099   7.2623   41.695   7.3500   43.782   6.5531   54.485   5.2299 -10.70305 8.384218 
1 1 1  -18   -6   16 o   53.134   3.7346   38.400   5.1492   39.365   7.7951   37.653   6.8587   52.378   5.7959   51.702   5.1481 0.6757393 7.752121 
1 1 1  -18   -6   17 o   23.901   5.7263   8.4604   3.5274   6.5214   5.1181   10.215   4.8683   21.115   7.4516   25.685   7.0456 -4.569944 10.25513 
1 1 1  -18   -6   20 o   14.545   5.6607   2.3789   3.0919   2.4302   4.3174   2.3248   4.4301   15.896   6.5156   15.909   6.5694 -0.1340294E-01 9.252576 
1 1 1  -18   -6   21 o   16.150   5.8356   3.5852   3.1576   7.7034   4.7094   0.2217   4.2561   21.859   7.1564   13.871   6.0942 7.988719 9.399618 
1 1 1  -18   -5    1 o   20.714   6.5749   5.8743   3.9951   15.859   6.0860  -1.6862   5.2959   33.211   7.2228   14.890   6.6554 18.32028 9.821556 
1 1 1  -18   -5    2 o   50.703   4.1946   34.524   5.5043   39.401   8.3168   30.723   7.3424   53.420   6.0693   47.082   6.1161 6.338356 8.616433 
1 1 1  -18   -5    3 o   34.859   5.0595   16.678   4.4714   14.020   6.3179   19.346   6.3293   31.029   7.8041   36.940   6.8118 -5.910639 10.35879 
1 1 1  -18   -5    4 o  104.575   3.4532  144.942   9.4306  152.188   13.721  138.454   12.984  106.336   4.9408  101.449   4.9007 4.886909 6.959041 
1 1 1  -18   -5    5 o   40.528   4.5358   22.262   4.7184   20.516   6.6147   24.071   6.7325   37.996   6.9211   41.443   6.4288 -3.447166 9.446234 
1 1 1  -18   -5    6 o   25.182   6.1385   9.0144   4.0003   4.3807   5.5294   14.103   5.7944   20.055   7.6303   31.244   7.2427 -11.18863 10.52042 
1 1 1  -18   -5    7 o   44.032   4.4291   26.223   5.0239   27.166   7.3657   25.403   6.8699   43.931   6.6261   42.567   6.3762 1.364174 9.195735 
1 1 1  -18   -5    8 o   43.359   4.4152   25.460   4.9297   22.930   6.8453   28.186   7.1052   40.182   6.7634   44.893   6.2282 -4.710812 9.194223 
1 1 1  -18   -5    9 o   51.417   4.0371   35.558   5.3773   41.819   7.8207   29.943   7.4056   55.125   5.5062   46.193   6.3035 8.932262 8.369755 
1 1 1  -18   -5   10 o   52.767   4.0084   37.477   5.4824   39.415   8.0105   35.769   7.5193   53.250   5.8571   50.744   5.7771 2.505791 8.226833 
1 1 1  -18   -5   11 f   56.304   3.8314   42.610   5.6002   41.082   7.9513   44.114   7.8888   54.369   5.6841   56.512   5.4115 -2.143444 7.848155 
1 1 1  -18   -5   12 f   32.979   7.3470   16.131   6.1656   16.131   6.1656   0.0000   0.0000   32.979   7.3470  ?   ?  0.000000 7.346950 
1 1 1  -18   -5   13 o   46.669   3.9659   29.535   4.7877   35.057   7.1270   24.994   6.4632   50.028   5.5485   41.869   6.0894 8.158752 8.238121 
1 1 1  -18   -5   14 o   17.707   6.1143   4.1828   3.4356   3.3624   5.4285   4.7309   4.4373   18.520   7.4088   19.090   6.9147 -0.5704651 10.13430 
1 1 1  -18   -5   15 o   10.249   4.7868  -2.6624   3.1662  -1.2780   5.0605  -3.5530   4.0588   14.422   6.4716   11.430   5.3643 2.991740 8.405779 
1 1 1  -18   -5   16 o   31.640   4.9667   14.185   3.9687   15.541   6.3543   13.318   5.0818   31.531   7.7675   29.742   6.7031 1.789345 10.25992 
1 1 1  -18   -5   17 o   21.422   6.0277   6.8280   3.5142   3.7468   5.5612   8.8762   4.5342   18.646   7.4848   24.080   6.8718 -5.434626 10.16092 
1 1 1  -18   -5   18 o   21.268   6.0074   6.8031   3.4836   6.3108   5.2680   7.1857   4.6440   20.780   7.5330   21.674   7.1071 -0.8938980 10.35650 
1 1 1  -18   -5   20 o   15.808   6.6590   1.9168   4.6885   1.4898   6.8126   2.3010   6.4623   17.504   7.6999   17.729   7.6518 -0.2245312 10.85536 
1 1 1  -18   -5   21 o   26.031   5.4762   10.207   3.6048   10.871   5.3461   9.6531   4.8814   25.510   7.5160   24.254   7.1913 1.255552 10.40220 
1 1 1  -18   -4    1 o   19.107   7.4802   3.4371   5.4236   0.0000   0.0000   3.4371   5.4236  ?   ?    19.107   7.4802 0.000000 7.480211 
1 1 1  -18   -4    2 o   87.717   3.5919  102.014   8.2283   97.651   11.594  106.442   11.679   84.947   5.2522   88.813   5.0564 -3.866104 7.290599 
1 1 1  -18   -4    3 o   45.293   4.3752   27.633   5.1107   29.977   7.6113   25.710   6.8967   46.398   6.4564   42.963   6.3371 3.434895 9.046759 
1 1 1  -18   -4    4 o  110.734   3.4582  162.420   10.001  155.050   13.757  170.678   14.563  107.424   4.9039  112.678   4.9489 -5.254532 6.967077 
1 1 1  -18   -4    5 o   39.179   4.8069   20.891   4.8151   13.675   6.5100   29.606   7.1547   30.610   8.0401   46.241   6.0715 -15.63177 10.07498 
1 1 1  -18   -4    6 o   56.239   3.9105   42.286   5.7075   40.807   8.1336   43.720   8.0111   54.488   5.8053   56.562   5.4927 -2.073509 7.991949 
1 1 1  -18   -4    7 o   18.030   6.4027   3.9931   3.7843  -1.4576   5.2966   9.6769   5.4087   15.022   6.6891   25.933   7.5369 -10.91100 10.07720 
1 1 1  -18   -4    8 o   40.071   4.6645   21.848   4.7898   16.320   6.5624   28.150   7.0072   33.451   7.6750   44.950   6.1290 -11.49872 9.821966 
1 1 1  -18   -4    9 o   34.554   4.8842   16.404   4.2845   17.701   6.1610   15.191   5.9623   35.101   6.9670   32.355   7.2375 2.745377 10.04589 
1 1 1  -18   -4   10 o   38.626   4.6378   20.379   4.5848   17.808   6.3155   23.244   6.6663   35.060   7.1403   40.479   6.5282 -5.419617 9.674779 
1 1 1  -18   -4   11 o   86.928   3.4710  100.620   7.8797   98.704   11.066  102.591   11.223   85.084   5.0022   86.769   4.9735 -1.684998 7.053896 
1 1 1  -18   -4   12 o   36.473   4.8520   18.379   4.5069   18.170   6.7066   18.551   6.0860   34.999   7.5586   35.781   6.7608 -0.7817841 10.14107 
1 1 1  -18   -4   13 o   69.390   3.5400   64.593   6.3937   65.395   9.2597   63.862   8.8391   68.783   5.1932   68.102   5.0051 0.6817703 7.212467 
1 1 1  -18   -4   14 o   10.938   5.0841  -2.7055   3.5048  -2.1713   5.3926  -3.0962   4.6115   14.432   6.5583   12.689   5.8752 1.742449 8.805051 
1 1 1  -18   -4   15 o   45.402   4.0951   28.189   4.8032   30.459   7.4170   26.550   6.3036   45.825   6.3701   43.145   5.7368 2.679802 8.572549 
1 1 1  -18   -4   16 o   13.145   5.6521   0.2782   3.4997  -0.4899   5.0754   0.9744   4.8321   14.898   6.5953   15.658   6.6845 -0.7600336 9.390394 
1 1 1  -18   -4   17 o   8.6434   4.2101  -5.0757   3.0609  -8.7134   4.9817  -2.8695   3.8797   10.683   5.2390   11.433   5.3258 -0.7495480 7.470724 
1 1 1  -18   -4   18 o   48.556   3.8171   32.375   4.8013   33.751   7.3381   31.344   6.3490   47.946   5.9913   46.745   5.2941 1.200176 7.995260 
1 1 1  -18   -4   19 o   18.482   7.5206   3.8668   5.6999   13.235   8.9155  -2.6091   7.4127   27.028   9.7996   16.098   7.4519 10.92928 12.31109 
1 1 1  -18   -4   21 o   44.544   5.7546   29.737   6.5377   21.933   8.2740   42.707   10.666   34.889   9.0160   50.088   8.4555 -15.19860 12.36055 
1 1 1  -18   -3    1 o   59.612   5.6985   48.517   8.7632   48.517   8.7632   0.0000   0.0000   59.612   5.6985  ?   ?  0.000000 5.698456 
1 1 1  -18   -3    2 o   38.996   4.9195   20.698   4.8985   18.992   6.9330   22.398   6.9221   36.393   7.5425   39.865   6.8987 -3.471584 10.22162 
1 1 1  -18   -3    3 o   44.960   4.5360   27.270   5.2531   15.975   7.3363   39.153   7.5252   33.034   8.4652   53.605   5.4514 -20.57059 10.06866 
1 1 1  -18   -3    4 o   54.870   4.0637   40.272   5.7816   47.037   8.4838   34.406   7.9001   58.722   5.6001   49.902   6.1954 8.819664 8.351304 
1 1 1  -18   -3    5 o   44.944   4.4579   27.243   5.1633   20.502   7.3177   33.927   7.2865   37.743   7.6852   49.729   5.7145 -11.98586 9.576942 
1 1 1  -18   -3    6 o   36.270   4.9893   18.000   4.6008   12.773   6.5708   23.027   6.4440   29.580   8.2139   40.617   6.2776 -11.03711 10.33808 
1 1 1  -18   -3    7 o   38.840   4.6748   20.511   4.6465   23.689   6.9350   17.923   6.2592   40.988   6.7111   35.423   7.0142 5.564953 9.707624 
1 1 1  -18   -3    8 o  110.468   3.4727  161.915   10.018  173.783   14.471  150.993   13.883  113.570   4.8792  105.761   5.0264 7.808296 7.005108 
1 1 1  -18   -3    9 o   97.507   3.4845  126.264   8.8730  121.419   12.227  131.652   12.896   94.691   4.9619   98.564   5.0267 -3.872536 7.063130 
1 1 1  -18   -3   10 o   40.129   4.5032   21.912   4.6378   23.126   6.5570   20.697   6.5607   40.443   6.4230   38.019   6.8603 2.424259 9.397770 
1 1 1  -18   -3   11 o   41.024   4.5685   22.966   4.8113   19.853   6.6597   26.364   6.9587   36.990   7.1528   43.173   6.3627 -6.182774 9.573256 
1 1 1  -18   -3   12 o   61.158   3.7628   50.234   5.9806   52.943   8.7308   47.839   8.2091   61.865   5.4600   58.821   5.4044 3.043880 7.682394 
1 1 1  -18   -3   13 o   54.821   3.9056   40.608   5.5549   30.411   7.4216   53.597   8.3764   46.148   6.3244   62.245   5.2006 -16.09660 8.188089 
1 1 1  -18   -3   14 f   16.001   6.2433   2.5687   3.7686   3.0441   5.5641   2.1658   5.1225   18.402   7.4515   17.179   7.0757 1.223259 10.27569 
1 1 1  -18   -3   15 o   26.168   6.1751   10.090   4.1520   13.590   6.1573   7.1711   5.6226   29.617   7.8385   22.328   7.8156 7.288380 11.06911 
1 1 1  -18   -3   16 o   23.330   6.1049   8.0809   3.7626   8.3565   5.4600   7.8316   5.1924   23.459   7.7068   22.823   7.5165 0.6358109 10.76534 
1 1 1  -18   -3   17 o   19.996   6.2317   5.8815   3.6051   10.765   5.7403   2.7010   4.6326   26.089   7.8128   16.846   6.8071 9.242674 10.36223 
1 1 1  -18   -3   18 o   28.204   5.4319   11.647   3.8557   15.180   6.1821   9.3979   4.9327   30.771   7.7092   24.453   7.2238 6.318060 10.56479 
1 1 1  -18   -3   19 o   10.689   4.9344  -1.9329   3.2181   5.2717   5.3798  -5.9473   4.0158   19.540   7.5044   10.010   4.8635 9.529853 8.942592 
1 1 1  -18   -3   20 o   14.035   5.7362   1.7184   3.3343  -2.2655   4.9518   5.0230   4.5099   13.221   6.1096   18.682   6.9369 -5.460835 9.243813 
1 1 1  -18   -2    1 o   45.272   4.5079   27.622   5.2588   30.110   7.8276   25.575   7.0997   46.491   6.6353   42.816   6.5584 3.674953 9.329563 
1 1 1  -18   -2    2 o   15.441   6.3343   1.3243   4.0848  -9.4741   6.8490   7.2861   5.0890   13.600   6.5447   23.060   7.4314 -9.460447 9.902463 
1 1 1  -18   -2    3 o   48.556   4.3368   31.671   5.4415   36.546   8.1030   27.666   7.3438   51.503   6.1459   44.584   6.4984 6.918602 8.944306 
1 1 1  -18   -2    4 o   36.680   5.1277   18.410   4.7776   9.9481   6.7734   26.787   6.7397   26.589   8.5740   44.036   6.0180 -17.44758 10.47519 
1 1 1  -18   -2    5 f   55.689   4.1134   41.505   5.9400   40.767   8.5467   42.195   8.2613   54.401   6.1222   55.508   5.7840 -1.106701 8.422381 
1 1 1  -18   -2    6 o   23.760   6.4859   8.0022   4.1372   13.890   6.4140   3.8071   5.4141   30.892   7.9147   19.444   7.5119 11.44790 10.91202 
1 1 1  -18   -2    7 o   84.013   3.5477   93.631   7.7837   87.926   10.618  100.258   11.444   80.615   5.0695   86.075   5.1138 -5.460213 7.200727 
1 1 1  -18   -2    8 o   18.435   6.4594   4.2740   3.8411   11.672   5.6894  -1.9223   5.2069   28.333   7.5519   14.578   6.5516 13.75487 9.997724 
1 1 1  -18   -2    9 o   67.116   3.7569   60.160   6.5586   56.215   9.1105   64.404   9.4492   64.062   5.4989   68.704   5.3076 -4.641953 7.642568 
1 1 1  -18   -2   10 o   39.946   4.5976   21.747   4.7087   21.031   6.4038   22.591   6.9475   38.451   6.6160   39.721   6.9507 -1.270554 9.595967 
1 1 1  -18   -2   11 o   13.093   5.6948  -0.2859   3.6352  -2.7177   5.0199   2.3952   5.2710   13.711   6.2682   17.787   7.2344 -4.075387 9.572178 
1 1 1  -18   -2   12 o   19.126   6.6968   4.7771   4.1282   0.0685   5.6540   10.153   6.0415   16.379   7.1130   26.174   8.0525 -9.795206 10.74423 
1 1 1  -18   -2   13 o   41.369   4.6469   23.550   4.9336   36.338   7.8023   15.031   6.3684   50.698   6.0100   31.528   7.7818 19.17064 9.832436 
1 1 1  -18   -2   14 o   40.166   4.7354   22.348   4.8717   14.932   6.6509   30.932   7.1560   31.092   8.1073   46.575   6.0245 -15.48265 10.10064 
1 1 1  -18   -2   15 o   27.710   5.9641   11.223   4.1881   14.724   6.2763   8.4134   5.6230   30.845   7.7898   23.689   7.8229 7.156128 11.03986 
1 1 1  -18   -2   16 o   20.938   6.3766   6.4715   3.8003   5.6377   5.6213   7.1734   5.1575   20.565   7.7231   22.028   7.4950 -1.462921 10.76204 
1 1 1  -18   -2   17 o   33.399   5.1022   15.934   4.3090   18.407   6.3674   13.845   5.8527   34.520   7.2917   29.671   7.5381 4.848396 10.48775 
1 1 1  -18   -2   18 o   14.216   5.8787   1.4437   3.5550   1.9470   5.1177   0.9743   4.9421   16.536   6.9609   15.571   6.7060 0.9651470 9.665693 
1 1 1  -18   -2   19 o   18.617   6.2872   5.1216   3.6290   3.6368   5.1179   6.6229   5.1464   17.800   7.1679   20.820   7.4588 -3.019888 10.34470 
1 1 1  -18   -2   20 o   17.592   6.1262   4.5194   3.4524   3.9965   4.9586   5.0114   4.8096   17.835   7.0986   18.764   7.1219 -0.9295712 10.05539 
1 1 1  -18   -2   21 o   21.305   6.1267   7.1224   3.5911   4.0808   5.0731   10.177   5.0841   17.881   7.1590   24.674   7.3445 -6.793150 10.25634 
1 1 1  -18   -1    1 o   88.412   3.6626  103.593   8.4566  108.832   12.236   98.802   11.701   89.792   5.2406   85.528   5.2643 4.263420 7.428152 
1 1 1  -18   -1    2 o   59.075   6.0177   47.831   9.1543   47.831   9.1543   0.0000   0.0000   59.075   6.0177  ?   ?  0.000000 6.017739 
1 1 1  -18   -1    3 o   41.793   4.7286   23.653   5.0702   20.491   7.0843   26.973   7.2596   37.901   7.4229   44.008   6.5133 -6.107220 9.875341 
1 1 1  -18   -1    4 o   25.483   6.6869   9.2322   4.5060   13.499   6.5146   5.3181   6.2391   30.488   8.0597   21.663   8.1363 8.825621 11.45238 
1 1 1  -18   -1    5 o   39.855   4.9307   21.624   5.0226   28.033   7.5450   16.525   6.7306   44.779   6.6543   33.790   7.7872 10.98952 10.24307 
1 1 1  -18   -1    6 o   12.695   5.6832  -1.4466   3.8784   5.0198   6.0355  -5.9952   5.0620   21.168   7.9914   12.189   5.8007 8.978797 9.874783 
1 1 1  -18   -1    7 o   17.859   6.6340   3.5769   4.1254   4.9489   6.2263   2.5033   5.5079   21.222   8.0915   18.323   7.4157 2.899534 10.97570 
1 1 1  -18   -1    8 o   81.324   3.5853   87.845   7.6145   89.421   10.687   86.220   10.852   81.229   5.0630   79.649   5.2466 1.579552 7.291181 
1 1 1  -18   -1    9 o   62.713   3.8650   52.629   6.2991   58.672   9.1512   47.188   8.6836   65.495   5.3984   58.511   5.7575 6.983692 7.892451 
1 1 1  -18   -1   10 o   21.955   6.6127   6.8227   4.1036   3.4386   5.6761   10.528   5.9395   19.201   7.6098   26.805   7.9291 -7.604160 10.98996 
1 1 1  -18   -1   11 o   71.746   3.5811   68.631   6.7097   68.256   9.5011   69.004   9.4769   70.589   5.1904   71.005   5.1456 -0.4161377 7.308757 
1 1 1  -18   -1   12 o   21.141   6.6285   6.3309   4.0718   10.606   5.9295   2.5159   5.6014   26.677   7.9296   18.177   7.4326 8.499931 10.86838 
1 1 1  -18   -1   13 o   55.934   4.0095   42.366   5.8179   37.099   7.9848   48.328   8.4944   51.146   6.0983   58.796   5.5998 -7.649914 8.279317 
1 1 1  -18   -1   14 o   86.866   3.4984  101.210   7.9362   92.975   10.917  110.439   11.557   81.888   5.1307   89.430   4.9682 -7.542358 7.141953 
1 1 1  -18   -1   15 o   65.303   3.8644   57.912   6.5611   48.591   8.9976   68.496   9.5881   58.246   6.0011   69.895   5.2920 -11.64964 8.001198 
1 1 1  -18   -1   16 o   27.133   6.1570   10.948   4.2627   5.1241   5.9711   17.002   6.0872   20.248   7.8703   33.324   7.2046 -13.07600 10.66995 
1 1 1  -18   -1   17 o   16.881   6.3890   3.4778   3.8637  -1.0475   5.4781   7.9570   5.4502   14.946   6.7182   22.774   7.7050 -7.827217 10.22255 
1 1 1  -18   -1   18 o   20.404   6.2372   6.2802   3.6313   5.0575   5.2948   7.3661   4.9896   19.432   7.4491   21.841   7.3723 -2.409658 10.48048 
1 1 1  -18   -1   19 o   45.565   3.9270   28.867   4.6273   30.244   6.6897   27.604   6.4073   45.093   5.8163   43.028   5.8541 2.065338 8.252247 
1 1 1  -18   -1   20 o   39.873   4.4391   22.685   4.5439   24.750   6.5286   20.744   6.3282   39.883   6.4914   36.007   6.9818 3.876545 9.533330 
1 1 1  -18   -1   21 o   12.382   5.3646   0.3637   3.2009   1.1213   4.6214  -0.3348   4.4376   14.907   6.4522   13.607   6.0862 1.299713 8.869782 
1 1 1  -18    0    1 o   64.704   3.9345   55.809   6.6168   57.501   9.4494   54.182   9.2684   65.002   5.6219   63.054   5.6899 1.947815 7.998748 
1 1 1  -18    0    2 o   62.992   4.0742   52.984   6.6664   47.422   9.1271   59.345   9.7601   58.808   6.0282   65.995   5.7196 -7.187290 8.309801 
1 1 1  -18    0    3 o   44.218   4.6787   26.432   5.3207   24.717   7.7528   27.960   7.3156   41.723   7.3855   44.845   6.4306 -3.121899 9.792717 
1 1 1  -18    0    4 o   24.685   6.7195   8.6517   4.4479   10.259   6.4432   7.1888   6.1478   26.837   8.3258   23.438   8.1743 3.398897 11.66782 
1 1 1  -18    0    5 o   50.799   4.4204   34.719   5.8058   29.958   8.1187   39.702   8.3058   46.169   6.9489   53.702   6.0263 -7.533051 9.198012 
1 1 1  -18    0    6 o   51.853   4.4663   36.215   5.9891   34.228   8.3565   38.314   8.5879   49.512   6.6292   52.537   6.3909 -3.025517 9.208176 
1 1 1  -18    0    7 o   50.723   4.3293   34.641   5.6798   32.543   8.0726   36.697   7.9929   48.220   6.5824   51.500   6.0588 -3.280163 8.946371 
1 1 1  -18    0    8 o   29.499   6.0636   12.318   4.5152   18.052   6.7633   7.7077   6.0646   35.249   7.5728   23.781   8.1272 11.46794 11.10852 
1 1 1  -18    0    9 o   26.934   6.2823   10.381   4.3379   0.8168   5.8344   22.202   6.4866   17.284   7.3610   39.613   6.4954 -22.32953 9.817032 
1 1 1  -18    0   10 o   18.433   6.4160   4.3673   3.7866   1.3086   5.2065   7.8018   5.5171   16.819   7.0474   23.547   7.7476 -6.728189 10.47336 
1 1 1  -18    0   11 o   18.641   6.4995   4.5085   3.8865   10.373   5.7552  -0.4083   5.2696   26.492   7.7962   15.553   6.8086 10.93840 10.35070 
1 1 1  -18    0   12 o   67.273   3.6924   60.753   6.4622   56.499   8.9580   65.368   9.3312   63.873   5.4215   68.866   5.2274 -4.993248 7.531213 
1 1 1  -18    0   13 o   62.154   3.9228   52.248   6.3348   47.720   8.7181   57.312   9.2205   58.208   5.8128   64.016   5.5709 -5.807129 8.051323 
1 1 1  -18    0   14 o   73.589   3.7394   73.151   7.1627   68.098   9.7779   79.002   10.522   69.741   5.4110   75.154   5.3971 -5.413315 7.642504 
1 1 1  -18    0   15 o   80.725   3.6079   87.921   7.6060   91.222   10.705   84.556   10.809   80.813   5.0983   77.517   5.3726 3.295906 7.406644 
1 1 1  -18    0   16 o   26.477   5.9707   10.403   4.0299   14.885   6.0773   6.8856   5.3839   30.795   7.6026   21.655   7.6426 9.140118 10.77999 
1 1 1  -18    0   17 o   24.557   6.1687   9.1055   3.9508   13.043   6.2638   6.5044   5.0913   28.325   8.0746   21.005   7.4300 7.320267 10.97288 
1 1 1  -18    0   18 o   26.009   5.9221   10.217   3.9324   14.961   6.1497   6.9350   5.1147   30.297   7.7433   21.277   7.4539 9.020458 10.74796 
1 1 1  -18    0   19 o   30.032   5.0487   13.204   3.8191   7.1316   5.3131   19.696   5.4936   21.246   7.5820   36.026   6.0539 -14.78055 9.702403 
1 1 1  -18    0   20 o   33.196   4.9513   16.159   4.1611   15.652   6.1245   16.593   5.6711   30.366   7.7092   32.002   6.9821 -1.635603 10.40106 
1 1 1  -18    0   21 o   25.786   5.7086   10.267   3.7427   7.1675   5.3026   13.343   5.2834   20.891   7.5602   28.307   7.1461 -7.415691 10.40299 
1 1 1  -18    1    1 o   54.729   4.2690   40.152   6.0533   31.655   8.3231   49.695   8.8198   47.546   6.9051   60.358   5.6615 -12.81263 8.929307 
1 1 1  -18    1    2 o   61.724   4.2291   50.991   6.7759   45.683   9.4939   56.502   9.6738   57.492   6.4336   64.308   5.8234 -6.815697 8.677679 
1 1 1  -18    1    3 o   16.649   6.6978   2.0334   4.4637   3.7522   12.100   1.7626   4.8024   25.284   10.677   16.843   6.8842 8.440857 12.70371 
1 1 1  -18    1    4 o   14.402   6.2027  -0.0557   4.2280   0.0846   6.1088  -0.1846   5.8576   17.246   7.4415   16.727   7.2521 0.5191002 10.39081 
1 1 1  -18    1    5 o   72.217   3.8797   69.542   7.2901   61.317   9.7463   79.988   10.984   67.035   5.6191   76.672   5.5225 -9.637245 7.878617 
1 1 1  -18    1    6 o   47.117   4.5995   30.027   5.5874   22.569   7.6293   38.654   8.2058   39.573   7.6592   52.895   6.0491 -13.32272 9.759828 
1 1 1  -18    1    7 o   47.138   4.4211   30.013   5.3788   30.265   7.7956   29.785   7.4311   46.417   6.6185   46.177   6.3287 0.2398758 9.157321 
1 1 1  -18    1    8 o   58.538   4.1585   46.055   6.3159   47.529   8.9788   44.612   8.8860   58.622   5.9473   56.699   6.0970 1.922462 8.517224 
1 1 1  -18    1    9 o   55.608   4.0770   41.593   5.8794   38.054   8.1114   45.510   8.5341   52.269   6.0544   57.366   5.7750 -5.096962 8.366988 
1 1 1  -18    1   10 o   46.177   4.5067   29.004   5.3655   28.898   7.4415   29.119   7.7434   45.157   6.4973   45.187   6.7703 -0.2961349E-01 9.383612 
1 1 1  -18    1   11 o   65.976   3.8138   58.476   6.5430   59.822   9.2782   57.144   9.2285   65.793   5.4490   64.225   5.5569 1.568100 7.782723 
1 1 1  -18    1   12 o   35.221   5.2866   17.386   4.7124   16.037   6.4983   18.883   6.8439   32.628   7.7427   35.551   7.6017 -2.923111 10.85053 
1 1 1  -18    1   13 o   17.872   6.4244   4.0921   3.8210   5.5028   5.5835   2.8495   5.2401   20.691   7.7115   17.888   7.2356 2.803160 10.57453 
1 1 1  -18    1   14 o   39.802   4.8678   22.129   4.9544   15.788   6.6420   30.083   7.4385   31.833   7.9993   45.463   6.4457 -13.63044 10.27304 
1 1 1  -18    1   15 o   16.107   6.4310   2.4914   4.0815   2.2519   6.0182   2.6953   5.5538   17.943   7.5508   17.835   7.3594 0.1081390 10.54394 
1 1 1  -18    1   16 o   36.119   4.9547   18.535   4.5504   17.578   6.8680   19.283   6.0752   33.107   8.0267   35.682   6.7671 -2.574821 10.49868 
1 1 1  -18    1   17 o   45.416   6.3664   30.815   7.3435   30.815   7.3435   0.0000   0.0000   45.416   6.3664  ?   ?  0.000000 6.366410 
1 1 1  -18    1   18 o   26.366   6.0249   10.603   4.0578   14.180   6.1018   7.7661   5.4335   29.252   7.8317   22.116   7.6863 7.136423 10.97340 
1 1 1  -18    1   19 o   16.315   6.3471   3.3039   3.8862   3.4059   5.6538   3.2125   5.3505   17.782   7.3884   17.395   7.2043 0.3864651 10.31944 
1 1 1  -18    1   20 o   23.968   6.0760   9.0563   3.8082   11.887   5.6683   6.7275   5.1414   26.202   7.7446   20.451   7.4377 5.751101 10.73769 
1 1 1  -18    1   21 o   14.440   5.9595   1.9499   3.6430   2.2643   5.2267   1.6528   5.0802   16.252   6.9455   15.658   6.7712 0.5940294 9.699983 
1 1 1  -18    2    1 o   50.049   4.6067   33.792   5.9536   30.462   8.2235   37.458   8.6304   46.551   6.9797   51.930   6.5067 -5.379154 9.542225 
1 1 1  -18    2    2 o   94.126   3.7197  117.599   9.1434  121.194   13.021  114.102   12.843   94.638   5.2895   91.762   5.3827 2.876068 7.546675 
1 1 1  -18    2    3 o   44.601   6.9965   28.046   7.8811   28.046   7.8811   0.0000   0.0000   44.601   6.9965  ?   ?  0.000000 6.996485 
1 1 1  -18    2    4 o   31.594   6.1763   14.061   4.9133   13.915   6.7986   14.220   7.1089   30.812   8.2742   31.093   8.5078 -0.2809925 11.86786 
1 1 1  -18    2    5 o   23.934   7.0282   8.1331   4.6817   10.418   6.8201   6.0969   6.4382   26.968   8.5938   22.447   8.2975 4.520529 11.94577 
1 1 1  -18    2    6 o   19.325   6.7097   4.7883   4.1400   5.1341   6.3826   4.5372   5.4394   21.472   8.1911   20.110   7.5879 1.361423 11.16556 
1 1 1  -18    2    7 o   39.317   5.1839   21.265   5.1929   23.936   7.4842   18.785   7.2110   40.824   7.2874   35.780   7.9259 5.043457 10.76690 
1 1 1  -18    2    8 f   38.805   5.1035   20.732   5.0465   18.109   7.0479   23.492   7.2292   35.055   7.8892   40.450   7.1027 -5.394733 10.61548 
1 1 1  -18    2    9 o   28.911   6.3562   12.006   4.6684   9.7870   6.4875   14.388   6.7230   25.960   8.3931   31.021   8.1813 -5.061052 11.72080 
1 1 1  -18    2   10 o   48.389   4.3711   31.808   5.4642   36.764   7.8977   27.258   7.5679   51.205   6.0209   43.548   6.8832 7.657444 9.144951 
1 1 1  -18    2   11 o   18.279   6.7350   4.0480   4.2355  -1.2666   5.7520   10.343   6.2600   15.589   6.9542   26.305   8.2141 -10.71554 10.76259 
1 1 1  -18    2   12 o   36.241   5.4431   18.528   4.9924   11.426   6.8014   26.825   7.3512   27.274   8.5694   42.940   6.7805 -15.66601 10.92748 
1 1 1  -18    2   13 o   21.442   6.9466   6.6750   4.4423   2.1514   6.0106   12.120   6.5946   18.044   7.5671   27.837   8.3826 -9.792864 11.29283 
1 1 1  -18    2   14 f   28.098   6.0908   11.638   4.3405   10.723   6.2497   12.490   6.0327   26.145   8.2145   28.233   7.8813 -2.087795 11.38384 
1 1 1  -18    2   15 o   37.719   4.7899   20.036   4.6119   14.306   6.5473   25.679   6.4975   29.815   8.1676   41.872   6.1229 -12.05707 10.20782 
1 1 1  -18    2   16 o   27.144   5.8116   10.951   3.9954   12.659   5.9496   9.5484   5.3922   28.012   7.8292   24.533   7.6175 3.479239 10.92350 
1 1 1  -18    2   17 o   42.645   4.3609   25.521   4.7884   26.303   7.1949   24.899   6.4155   41.280   6.9188   40.728   6.2298 0.5525932 9.310241 
1 1 1  -18    2   18 o   35.425   4.9055   18.175   4.4164   22.123   6.8225   15.327   5.7943   37.100   7.3016   30.681   7.3317 6.419868 10.34733 
1 1 1  -18    2   19 o   21.255   6.3348   7.1693   3.7805   7.5675   5.7578   6.8676   5.0123   21.451   7.8603   20.671   7.3657 0.7793503 10.77207 
1 1 1  -18    2   20 o   14.357   5.9005   1.9490   3.5526  -2.7985   5.2129   6.0662   4.8545   13.087   6.1220   19.588   7.2115 -6.501252 9.459571 
1 1 1  -18    3    1 o   63.701   4.1483   54.333   6.8634   55.877   9.7785   52.835   9.6357   63.792   5.9378   61.971   6.0303 1.820999 8.462946 
1 1 1  -18    3    2 o   78.876   3.9038   82.791   8.0412   75.215   10.872   91.942   11.948   74.233   5.6505   82.140   5.6034 -7.906815 7.957781 
1 1 1  -18    3    3 o   34.243   5.6277   16.293   4.8578   18.483   7.0867   14.351   6.6720   35.657   7.8252   31.289   8.1015 4.367609 11.26354 
1 1 1  -18    3    4 o   22.133   8.1033   6.0270   6.1174   0.0000   0.0000   6.0270   6.1174  ?   ?    22.133   8.1033 0.000000 8.103305 
1 1 1  -18    3    5 f   30.218   6.2242   12.955   4.7484   11.011   6.3437   15.431   7.1608   27.484   8.2092   32.260   8.4125 -4.776705 11.75425 
1 1 1  -18    3    6 o   98.233   3.6567  128.409   9.3808  129.419   13.196  127.378   13.338   97.568   5.1979   96.717   5.3007 0.8502960 7.423971 
1 1 1  -18    3    7 o   38.783   5.2227   20.760   5.1552   27.444   7.5758   14.997   7.0352   43.925   6.8259   31.680   8.3758 12.24492 10.80497 
1 1 1  -18    3    8 o   32.232   6.0255   14.733   4.8855   7.3714   6.4342   24.757   7.5075   23.444   8.3462   41.412   7.2035 -17.96752 11.02495 
1 1 1  -18    3    9 o   17.540   6.5866   3.4763   4.0884  -0.3311   5.8276   7.1668   5.7373   16.359   7.1607   22.819   7.9001 -6.459455 10.66241 
1 1 1  -18    3   10 o   21.338   6.7670   6.4619   4.2327   8.8800   5.8239   3.7546   6.1624   24.644   7.9507   19.743   7.8953 4.900862 11.20488 
1 1 1  -18    3   11 o   58.503   4.2742   46.559   6.4850   47.978   9.1574   45.131   9.1849   58.208   6.1156   56.262   6.3631 1.945362 8.825476 
1 1 1  -18    3   12 o   31.155   6.2557   14.181   4.9130   2.5802   6.2949   32.261   7.8584   18.681   7.7819   47.137   6.5617 -28.45599 10.17909 
1 1 1  -18    3   13 o   24.108   6.8872   8.7540   4.5520   3.9096   6.1913   14.453   6.7155   19.506   7.8736   30.222   8.2689 -10.71602 11.41794 
1 1 1  -18    3   14 f   30.363   5.7267   13.450   4.3745   13.922   6.7654   13.111   5.7346   29.343   8.4009   28.972   7.5153 0.3712711 11.27190 
1 1 1  -18    3   15 o   69.416   3.6615   65.669   6.6142   78.894   10.135   55.859   8.7291   74.510   5.2421   62.494   5.4017 12.01656 7.527154 
1 1 1  -18    3   16 o   39.576   4.5779   22.102   4.6441   27.726   7.5034   18.610   5.9126   42.428   7.0171   34.824   6.7451 7.604488 9.733254 
1 1 1  -18    3   17 o   17.634   6.3500   4.3745   3.7346   2.5709   5.5193   5.8977   5.0721   17.202   7.2345   19.974   7.3685 -2.772110 10.32632 
1 1 1  -18    3   18 o   16.799   6.1964   3.9162   3.5866  -2.1499   5.2513   9.2198   4.9102   13.612   6.2908   23.600   7.2594 -9.987923 9.605863 
1 1 1  -18    3   19 o   17.015   6.2524   4.1786   3.6468   3.9547   5.0567   4.4212   5.2641   17.573   7.1079   18.114   7.2783 -0.5409279 10.17332 
1 1 1  -18    3   20 o   32.469   5.1158   15.784   4.1943   16.720   5.9910   14.885   5.8739   31.275   7.4429   29.250   7.6151 2.024179 10.64828 
1 1 1  -18    4    1 o  126.594   3.7100  213.101   12.265  199.259   16.610  229.699   18.189  121.329   5.2422  130.172   5.3505 -8.842255 7.490553 
1 1 1  -18    4    2 o   26.387   6.7106   9.9972   4.6348   13.171   6.7933   7.2329   6.3396   29.884   8.3708   23.443   8.2911 6.441378 11.78185 
1 1 1  -18    4    3 o   20.364   7.0990   5.3648   4.6365  -1.1147   6.4771   12.174   6.6399   16.864   7.4588   28.767   8.3479 -11.90331 11.19475 
1 1 1  -18    4    4 o   29.070   9.0249   12.509   7.5692   12.509   7.5692   0.0000   0.0000   29.070   9.0249  ?   ?  0.000000 9.024899 
1 1 1  -18    4    5 o   51.053   4.5165   35.303   5.9595   39.931   8.5930   31.013   8.2723   53.472   6.2726   46.677   7.0023 6.795742 9.400979 
1 1 1  -18    4    6 o   90.141   3.7355  108.378   8.7937  106.714   12.166  110.198   12.725   88.376   5.2959   89.689   5.4587 -1.312653 7.605506 
1 1 1  -18    4    7 o   67.277   4.0474   60.864   7.0780   66.014   10.077   55.849   9.9437   69.162   5.6281   63.292   6.0912 5.870132 8.293233 
1 1 1  -18    4    8 o   20.583   6.9099   5.7968   4.3831   3.2917   6.1718   8.3460   6.2259   19.442   7.8566   24.249   8.2349 -4.806326 11.38153 
1 1 1  -18    4    9 o   32.555   6.0105   15.142   4.9218   8.4166   6.6141   23.487   7.3676   24.340   8.4791   40.005   7.3218 -15.66515 11.20290 
1 1 1  -18    4   10 o   59.733   4.1054   48.373   6.3653   48.650   8.9996   48.096   9.0042   58.747   5.9480   58.378   5.9910 0.3682823 8.442199 
1 1 1  -18    4   11 f   73.630   3.8600   73.332   7.3964   69.250   10.140   77.973   10.813   70.246   5.5730   74.538   5.5956 -4.291656 7.897427 
1 1 1  -18    4   12 o   17.115   6.5178   3.3913   4.0369   3.1203   6.0430   3.6098   5.4249   18.750   7.6996   18.608   7.4190 0.1418839 10.69235 
1 1 1  -18    4   13 o   49.536   6.5748   36.194   8.2953   36.194   8.2953   0.0000   0.0000   49.536   6.5748  ?   ?  0.000000 6.574799 
1 1 1  -18    4   14 o   12.120   5.5399  -1.8406   3.9190  -1.9475   5.8665  -1.7545   5.2666   14.913   6.8014   14.233   6.4730 0.6799679 9.389318 
1 1 1  -18    4   15 o   27.101   6.0176   11.059   4.1479   8.9823   6.5420   12.454   5.3639   23.697   8.4180   28.019   7.2685 -4.322216 11.12178 
1 1 1  -18    4   16 o   12.414   5.5490  -0.7012   3.6825   6.0566   5.5861  -5.8950   4.8972   20.379   7.6895   11.469   5.5230 8.910592 9.467438 
1 1 1  -18    4   17 o   45.911   4.2545   29.772   5.0432   38.725   7.7181   23.102   6.6621   50.689   5.9432   38.140   6.9445 12.54929 9.140410 
1 1 1  -18    4   18 o   12.532   5.5652  -0.2178   3.6408  -3.8243   5.5610   2.4878   4.8167   13.081   6.1823   16.159   6.7751 -3.077239 9.171839 
1 1 1  -18    4   19 f   13.833   5.8176   1.4675   3.5691  -1.3725   4.9426   4.5621   5.1593   13.451   6.1753   18.061   7.2237 -4.609849 9.503455 
1 1 1  -18    5    2 o   25.713   6.9329   9.5594   4.7616   9.8438   6.7252   9.2734   6.7427   26.170   8.5511   25.584   8.5705 0.5868053 12.10679 
1 1 1  -18    5    3 o   21.066   7.0582   6.0209   4.5732   10.555   6.9439   2.5477   6.0774   26.922   8.6812   18.873   7.7325 8.049290 11.62558 
1 1 1  -18    5    4 o   59.280   4.2367   47.377   6.5157   43.307   8.8762   52.133   9.5950   55.673   6.2108   61.212   6.0828 -5.538494 8.693406 
1 1 1  -18    5    5 o   22.621   6.9690   7.2866   4.5233   9.7677   6.5273   4.9943   6.2741   25.930   8.4221   21.074   8.1017 4.855650 11.68626 
1 1 1  -18    5    6 o   17.633   6.8471   3.1408   4.5161   0.0299   6.5447   5.9685   6.2397   17.511   7.6286   21.907   8.1545 -4.395481 11.16653 
1 1 1  -18    5    7 o   60.965   4.2167   50.281   6.6722   65.676   9.9904   37.885   8.9647   68.831   5.6065   51.428   6.8447 17.40296 8.847797 
1 1 1  -18    5    8 o   33.381   5.9481   15.898   4.9952   19.169   7.4650   13.246   6.7219   35.521   8.2116   29.446   8.3544 6.075325 11.71438 
1 1 1  -18    5    9 o   66.169   4.0220   59.258   6.9170   53.746   9.5423   65.361   10.041   61.697   5.9982   68.341   5.6774 -6.644119 8.259019 
1 1 1  -18    5   10 o   72.164   3.9146   70.537   7.3497   71.823   10.305   69.205   10.486   71.539   5.5594   70.016   5.7865 1.523094 8.024405 
1 1 1  -18    5   11 o   62.881   4.1667   54.061   6.8035   44.424   9.2827   65.247   10.001   55.178   6.5712   67.819   5.6994 -12.64157 8.698442 
1 1 1  -18    5   12 o   21.949   6.9762   7.2108   4.4966   10.136   6.6875   4.7970   6.0747   25.353   8.5351   20.031   7.8935 5.321556 11.62560 
1 1 1  -18    5   13 o   21.385   6.6896   6.8908   4.1499   4.2303   6.3285   8.8980   5.4967   19.563   7.9381   23.843   7.7274 -4.279976 11.07819 
1 1 1  -18    5   14 o   13.597   5.9075   0.2513   3.9036   0.3113   6.1600   0.2110   5.0461   16.460   7.2774   15.114   6.6382 1.345716 9.850178 
1 1 1  -18    5   15 o   18.182   6.5453   4.6699   3.9675   6.9315   6.4099   3.2653   5.0515   21.523   8.2090   17.452   7.0883 4.070993 10.84582 
1 1 1  -18    5   16 o   42.641   4.7487   26.116   5.1982   28.853   7.8301   23.960   6.9510   42.386   7.3396   38.761   7.1295 3.624691 10.23230 
1 1 1  -18    5   17 o   32.297   5.5565   15.787   4.5175   18.363   6.6444   13.572   6.1605   32.689   7.8762   27.765   8.0363 4.924517 11.25239 
1 1 1  -18    5   18 o   15.871   6.1799   3.2855   3.6866   4.7969   5.5690   2.1065   4.9187   18.451   7.4605   15.784   6.7414 2.666396 10.05516 
1 1 1  -18    5   19 o   17.367   6.1938   4.6168   3.5450   7.4976   5.1818   2.0823   4.8605   20.874   7.4837   15.614   6.6859 5.260318 10.03528 
1 1 1  -18    6    4 o   20.362   7.1058   5.4889   4.6460   5.1892   6.8323   5.7468   6.3365   21.611   8.4136   21.744   8.1931 -0.1327362 11.74373 
1 1 1  -18    6    5 o   21.555   8.3214   5.3607   6.6398   0.0000   0.0000   5.3607   6.6398  ?   ?    21.555   8.3214 0.000000 8.321381 
1 1 1  -18    6    6 o   30.996   6.3760   13.899   4.9889   14.562   6.8384   13.145   7.2943   30.898   8.2988   29.251   8.8178 1.646645 12.10884 
1 1 1  -18    6    7 o   17.667   6.6640   3.5874   4.1947   1.0969   5.5367   6.9430   6.4268   16.881   7.1796   22.717   8.3074 -5.836294 10.97998 
1 1 1  -18    6    8 o   48.070   4.7556   31.881   5.8917   29.640   8.1296   34.361   8.5505   44.870   7.1799   48.534   6.9440 -3.664165 9.988497 
1 1 1  -18    6    9 o   12.923   5.8513  -1.6755   4.2448  -2.2676   5.6529  -0.9100   6.4274   14.689   6.6905   16.469   7.3487 -1.780360 9.938083 
1 1 1  -18    6   10 o   62.051   4.1750   52.709   6.7262   49.384   9.4412   56.137   9.5851   58.393   6.2905   62.618   5.9321 -4.225513 8.646432 
1 1 1  -18    6   11 o   19.030   6.8661   4.9224   4.3690   9.3924   6.5443   1.3284   5.8681   24.548   8.4410   17.072   7.3291 7.476768 11.17883 
1 1 1  -18    6   12 o   11.519   5.3536  -2.6789   3.8838 -10.7294   6.2826   2.3005   4.9410   11.896   5.8439   16.731   6.9256 -4.834524 9.061706 
1 1 1  -18    6   13 o   38.389   5.1332   21.195   5.0174   30.596   8.2634   15.705   6.3147   44.223   7.4179   31.136   7.7863 13.08680 10.75410 
1 1 1  -18    6   14 o   21.593   6.6495   7.2367   4.1185   7.7033   6.3631   6.9002   5.4029   22.215   8.2416   21.220   7.6381 0.9953804 11.23673 
1 1 1  -18    6   15 o   14.223   5.9992   1.3013   3.8134   2.0720   5.5595   0.6165   5.2405   16.742   7.1592   15.376   6.7588 1.365902 9.845552 
1 1 1  -18    6   16 o   28.287   6.0243   12.462   4.3138   13.419   6.2658   11.600   5.9480   27.516   8.1451   25.684   8.0046 1.831623 11.41999 
1 1 1  -18    6   17 o   20.478   6.4160   6.8068   3.8156   7.7636   5.4638   5.8960   5.3309   21.286   7.6786   19.376   7.4629 1.909754 10.70774 
1 1 1  -18    6   18 o   15.173   6.0276   2.8322   3.5690  -3.0858   5.3015   7.7372   4.8265   12.906   6.0801   21.201   7.2503 -8.294748 9.462294 
1 1 1  -18    7    1 o   38.645   5.3607   20.813   5.2645   18.984   7.4694   22.619   7.4210   35.475   8.2230   39.210   7.5207 -3.735954 11.14356 
1 1 1  -18    7    2 o   52.718   4.7218   38.006   6.4319   41.851   9.2259   34.369   8.9715   54.187   6.6598   48.654   7.2848 5.532700 9.870249 
1 1 1  -18    7    9 o   41.482   5.4804   24.562   5.7915   18.191   8.2812   30.660   8.1027   33.104   9.2314   45.205   7.0973 -12.10134 11.64429 
1 1 1  -18    7   10 o   27.635   6.8150   11.681   4.8874   11.070   7.2896   12.180   6.5873   26.119   8.9104   27.408   8.4044 -1.288820 12.24869 
1 1 1  -18    7   11 o   12.192   5.5758  -1.8445   3.9767   4.2999   6.1159  -6.3452   5.2343   19.396   7.8268   11.900   5.7254 7.495625 9.697379 
1 1 1  -18    7   12 o   20.386   6.7293   6.2847   4.1609   1.6465   6.2383   10.002   5.5847   17.351   7.5033   24.831   7.7592 -7.479889 10.79374 
1 1 1  -18    7   13 o   15.039   6.1991   1.9005   3.9358  -2.9295   6.0286   5.4883   5.1959   14.370   6.6756   19.639   7.4146 -5.269219 9.976968 
1 1 1  -18    7   14 o   14.822   6.1160   1.9148   3.8358  -1.7970   5.5395   5.3338   5.3165   14.224   6.5327   19.326   7.4502 -5.101754 9.908706 
1 1 1  -18    7   15 o   13.397   5.8181   0.5744   3.7828   2.7960   5.6698  -1.2079   5.0783   17.122   7.2734   13.837   6.3175 3.284949 9.633975 
1 1 1  -18    7   16 o   15.377   6.1535   2.8065   3.7461   0.8739   5.3847   4.6191   5.2148   15.323   6.7879   18.118   7.2568 -2.795038 9.936652 
1 1 1  -18    7   17 o   25.217   8.0780   11.855   6.0200   11.855   6.0200   0.0000   0.0000   25.217   8.0780  ?   ?  0.000000 8.077981 
1 1 1  -18    7   18 o   16.447   6.2759   3.9400   3.7474   11.085   5.6996  -1.5012   4.9736   24.376   7.8655   13.217   6.1132 11.15839 9.961819 
1 1 1  -18    8    1 o   49.033   4.8478   33.137   6.1264   37.803   8.7936   28.735   8.5401   51.218   6.7379   43.930   7.7261 7.287472 10.25141 
1 1 1  -18    8    2 o   88.839   3.8421  106.157   8.9139  105.045   12.544  107.292   12.670   86.854   5.5595   87.785   5.5551 -0.9312897 7.859174 
1 1 1  -18    8    3 o   37.568   5.7060   20.032   5.4221   14.161   7.1407   28.028   8.3328   30.118   8.6331   43.320   7.6450 -13.20181 11.53153 
1 1 1  -18    8    4 o   18.194   7.0967   3.5637   4.8681  -0.7486   6.5929   8.7332   7.2185   16.828   7.4799   24.540   8.8292 -7.712601 11.57168 
1 1 1  -18    8    5 o   54.873   4.4652   41.362   6.3432   29.827   8.1857   58.699   10.035   44.780   7.2473   64.160   6.0611 -19.37997 9.447734 
1 1 1  -18    8    6 o   27.621   7.5658   11.769   5.6183   23.524   9.4872   5.4196   6.9725   37.688   9.6097   21.313   8.4381 16.37555 12.78856 
1 1 1  -18    8    7 o   18.204   6.9388   4.0054   4.5778   5.1114   6.8320   3.1043   6.1668   20.860   8.3230   18.761   7.7491 2.099499 11.37195 
1 1 1  -18    8    8 o   28.864   10.033   14.277   9.2571   14.277   9.2571   0.0000   0.0000   28.864   10.033  ?   ?  0.000000 10.03263 
1 1 1  -18    8   15 o   30.573   10.533   21.238   10.194   21.238   10.194   0.0000   0.0000   30.573   10.533  ?   ?  0.000000 10.53350 
1 1 1  -18    8   16 o   9.9663   4.8504  -5.5372   4.0383  -5.0481   4.8555  -6.6347   7.2732   11.399   5.4917   13.639   6.6077 -2.240172 8.591889 
1 1 1  -18    8   17 o   14.888   6.1283   2.4812   3.8398  -1.1541   5.3336   6.3925   5.5323   13.783   6.3594   19.431   7.5692 -5.647129 9.886092 
1 1 1  -18    9    1 o   13.428   6.0505  -1.4790   4.4751  -2.6271   6.0603  -0.1022   6.6363   15.040   6.8800   17.190   7.5792 -2.150026 10.23610 
1 1 1  -18    9    2 o   31.896   6.5937   15.074   5.3108   11.231   7.2471   19.532   7.8052   26.746   8.8834   35.100   8.5857 -8.354496 12.35434 
1 1 1  -18    9    3 o   24.150   7.3260   8.8440   5.0234   10.523   6.9254   6.9793   7.2975   25.957   8.6858   22.764   8.7407 3.193295 12.32248 
1 1 1  -18    9    4 o   23.826   7.3176   8.6287   4.9914   12.150   6.8740   4.7014   7.2597   27.563   8.6076   20.864   8.4884 6.699516 12.08902 
1 1 1  -18    9    5 o   30.910   6.5656   14.316   5.1363   12.539   7.2665   16.091   7.2612   27.760   8.8731   31.497   8.5902 -3.737638 12.35002 
1 1 1  -18    9    6 o   15.044   6.7382  -0.9331   5.4586  -7.5491   12.131   0.7466   6.1124   18.943   9.0046   16.902   7.3677 2.040424 11.63465 
1 1 1  -18    9    7 f   43.150   4.9840   26.396   5.5130   27.753   8.1078   25.228   7.5187   42.175   7.6427   40.372   7.4041 1.802959 10.64099 
1 1 1  -18    9    8 o   30.158   6.4318   13.821   4.9110   14.311   7.3254   13.420   6.6187   29.010   8.8571   28.433   8.3587 0.5775776 12.17851 
1 1 1  -18    9    9 o   35.404   5.4284   18.314   4.8589   23.054   7.4691   14.836   6.3976   37.800   7.8241   29.956   8.0189 7.843634 11.20359 
1 1 1  -18    9   10 o   12.813   5.7442  -0.7727   3.9765  -0.2618   6.4254  -1.0899   5.0625   16.212   7.2824   14.144   6.3982 2.068562 9.693859 
1 1 1  -18    9   11 o   33.731   5.6719   17.031   4.8191   19.688   7.3758   15.052   6.3657   33.844   8.3876   29.780   8.0105 4.064453 11.59822 
1 1 1  -18    9   12 o   29.372   6.1553   13.435   4.5704   11.670   6.8440   14.856   6.1401   25.414   8.6340   29.434   7.8454 -4.020699 11.66600 
1 1 1  -18    9   13 o   23.062   6.7690   8.8051   4.3436   4.8140   6.3324   12.352   5.9692   18.910   7.8351   26.281   7.9890 -7.370543 11.18987 
1 1 1  -18    9   14 o   15.836   6.2306   3.2739   3.7793   2.5277   5.4331   3.9734   5.2605   16.416   7.0502   17.450   7.1769 -1.033411 10.06045 
1 1 1  -18    9   15 o   15.901   6.1249   3.5397   3.5911   3.3574   5.1529   3.7119   5.0074   16.699   7.0048   16.909   6.9834 -0.2096710 9.891154 
1 1 1  -18    9   16 o   19.197   6.5509   6.1899   3.9401   5.6144   5.5364   6.7804   5.6086   18.642   7.4734   19.713   7.6374 -1.071833 10.68554 
1 1 1  -18   10    1 o   47.812   5.0850   32.219   6.2518   31.944   8.7802   32.501   8.9039   45.639   7.6365   46.002   7.6825 -0.3627968 10.83221 
1 1 1  -18   10    2 o   36.769   6.1743   19.878   5.7186   24.789   8.2736   15.386   7.9132   39.501   8.2848   30.323   9.1940 9.178230 12.37612 
1 1 1  -18   10    3 f   22.788   7.1678   7.9261   4.7571   11.963   6.9257   4.3207   6.5454   27.076   8.6634   19.869   8.0691 7.206953 11.83918 
1 1 1  -18   10    4 o   33.603   6.2760   16.836   5.3050   21.000   7.6859   13.047   7.3314   36.013   8.3369   27.956   8.9102 8.057140 12.20230 
1 1 1  -18   10    5 o   17.069   6.8687   2.9856   4.6962   3.6439   7.1218   2.4790   6.2467   19.612   8.2315   18.084   7.6557 1.528368 11.24130 
1 1 1  -18   10    6 o   26.763   9.0479   12.218   7.5156   12.218   7.5156   0.0000   0.0000   26.763   9.0479  ?   ?  0.000000 9.047898 
1 1 1  -18   10    7 o   17.440   6.7677   3.7472   4.4098   5.4537   6.7580   2.4818   5.8194   20.477   8.2400   17.519   7.4013 2.958654 11.07597 
1 1 1  -18   10    8 o   16.379   6.5501   2.9414   4.2413   1.5117   6.4022   4.0597   5.6621   17.258   7.5310   18.544   7.5141 -1.286152 10.63851 
1 1 1  -18   10    9 o   19.532   6.8902   5.7586   4.3756   9.4720   7.0833   3.4673   5.5642   23.652   8.7104   17.878   7.3703 5.774036 11.41024 
1 1 1  -18   10   10 o   19.324   6.8156   5.7239   4.2810   1.5338   6.2135   9.5104   5.9066   16.848   7.3837   23.585   8.0209 -6.737490 10.90204 
1 1 1  -18   10   11 o   18.793   6.6577   5.4566   4.0894   5.7649   5.5876   5.1011   6.0010   19.526   7.6068   19.103   7.7373 0.4237938 10.85035 
1 1 1  -18   10   12 o   10.082   4.8396  -4.1089   3.6903  -8.0665   5.2114  -0.1284   5.2265   10.860   5.3324   14.495   6.5344 -3.635309 8.434007 
1 1 1  -18   10   13 o   15.734   6.2226   3.2448   3.7878  -0.7186   5.1620   7.8687   5.5755   13.928   6.3631   21.049   7.7315 -7.120860 10.01328 
1 1 1  -18   10   14 o   20.590   6.5867   7.2046   4.0035   10.997   5.9771   4.1190   5.3915   23.952   8.0690   17.373   7.2164 6.578762 10.82524 
1 1 1  -18   10   15 o   16.006   6.2466   3.6737   3.7731   2.5327   5.4754   4.7055   5.2066   16.081   6.9919   17.651   7.1858 -1.569372 10.02607 
1 1 1  -18   11    1 o   27.117   6.9611   11.455   4.9547   6.4901   6.9501   16.587   7.0653   21.649   8.4698   31.671   8.4035 -10.02198 11.93129 
1 1 1  -18   11    2 f   13.765   6.0004   0.1677   4.0548  -1.5924   6.0707   1.5854   5.4483   15.270   6.9466   16.601   7.0928 -1.331293 9.927944 
1 1 1  -18   11    3 o   21.091   7.0155   6.7843   4.5191   7.4106   7.1720   6.3719   5.8198   22.354   8.6431   20.956   7.8606 1.398085 11.68301 
1 1 1  -18   11    4 o   24.723   7.2102   9.7520   4.9423   5.8038   7.2077   13.256   6.7900   20.981   8.4861   27.913   8.5284 -6.931532 12.03111 
1 1 1  -18   11    5 o   24.656   7.1060   9.7313   4.8261   10.499   7.8489   9.2644   6.1197   24.785   9.1616   23.725   8.1622 1.060003 12.27016 
1 1 1  -18   11    6 o   11.951   5.5996  -3.1467   4.3913  -5.4591   6.8633  -1.5440   5.7139   14.208   6.7596   14.661   6.6965 -0.4523869 9.515000 
1 1 1  -18   11    7 o   14.810   6.5227   0.3534   4.9018   3.5617   9.4615  -0.8236   5.7308   20.371   9.0122   15.028   6.8020 5.343230 11.29102 
1 1 1  -18   11    8 o   33.021   5.8444   16.593   4.8556   10.551   7.0197   22.135   6.7235   24.345   8.7123   36.939   7.2285 -12.59359 11.32060 
1 1 1  -18   11    9 o   20.193   6.8782   6.5402   4.3436   10.683   6.4572   3.1164   5.8703   24.373   8.3844   17.498   7.4154 6.874660 11.19308 
1 1 1  -18   11   10 o   12.941   5.7980  -0.3288   4.0448   4.9509   5.8269  -5.2386   5.6191   18.692   7.6048   12.445   5.9731 6.246901 9.670131 
1 1 1  -18   11   11 o   29.663   6.0257   14.018   4.5086   10.990   6.4085   16.986   6.3442   24.040   8.3479   30.737   7.8696 -6.697739 11.47249 
1 1 1  -18   11   12 o   21.291   6.5805   7.7122   4.0293   12.219   5.9078   3.7927   5.5095   25.396   7.9878   17.187   7.2281 8.208931 10.77262 
1 1 1  -18   11   13 o   7.1824   3.6371 -10.7514   3.4078 -11.3423   4.9301 -10.2108   4.7158   9.3864   4.7033   9.3793   4.6848 0.7133484E-02 6.638389 
1 1 1  -18   12    1 o   18.332   7.0333   4.4669   4.7225   5.7783   7.0755   3.4133   6.3419   20.754   8.4031   18.538   7.7735 2.215206 11.44727 
1 1 1  -18   12    2 o   21.063   7.0864   6.9242   4.6100   9.1798   7.2050   5.3607   5.9987   23.526   8.7616   19.843   7.8360 3.683813 11.75451 
1 1 1  -18   12    3 o   19.958   6.9712   6.0734   4.4722   6.5775   7.2522   5.7641   5.6809   21.300   8.5484   20.004   7.7042 1.296232 11.50782 
1 1 1  -18   12    4 o   18.329   6.9652   4.6570   4.6038  -2.1279   6.8542   10.234   6.2143   15.562   7.1903   24.469   8.2276 -8.906545 10.92678 
1 1 1  -18   12    5 o   15.952   6.5601   2.5233   4.3947   6.7745   6.4682  -1.1219   5.9894   20.972   8.1803   15.071   6.8732 5.900145 10.68444 
1 1 1  -18   12    6 o   23.705   6.9940   9.2630   4.6265   11.019   7.0840   7.9567   6.1093   24.614   8.7581   21.825   8.0797 2.789495 11.91578 
1 1 1  -18   12    7 o   17.126   7.5630   1.8126   6.6335   2.3954   9.4305   1.2418   9.3327   19.193   8.7031   18.634   8.5291 0.5590725 12.18559 
1 1 1  -18   12    8 o   13.516   5.9155   0.5628   3.9763   0.4909   5.8945   0.6228   5.3864   15.546   6.9796   15.141   6.7436 0.4051809 9.705249 
1 1 1  -18   12    9 o   20.360   6.7689   6.9533   4.2073   9.3717   6.0048   4.6212   5.8966   22.547   8.0590   18.228   7.5572 4.318428 11.04805 
1 1 1  -18   12   10 o   23.234   6.4809   9.1134   4.0810   15.194   6.0089   3.9075   5.5601   28.755   7.8029   17.309   7.2694 11.44533 10.66441 
1 1 1  -18   12   11 o   12.936   5.7026   0.4930   3.7551   1.3512   5.4532  -0.2809   5.1784   15.290   6.7993   14.028   6.3949 1.261866 9.334119 
1 1 1  -18   12   12 o   13.164   5.7748   0.7670   3.8088   1.2994   5.3007   0.1986   5.4765   15.031   6.6927   14.510   6.5998 0.5209646 9.399446 
1 1 1  -18   13    1 o   40.215   5.5568   24.170   5.6800   27.015   8.5287   21.903   7.6142   39.379   8.5393   35.517   8.3498 3.861904 11.94316 
1 1 1  -18   13    2 o   51.155   6.8766   41.562   8.9539   41.562   8.9539   0.0000   0.0000   51.155   6.8766  ?   ?  0.000000 6.876577 
1 1 1  -18   13    3 o   18.605   6.9079   5.1867   4.4722   11.253   6.9708   0.9430   5.8302   24.766   8.7004   15.981   7.0719 8.785048 11.21203 
1 1 1  -18   13    4 o   23.670   7.0261   9.3943   4.6576   5.3910   6.6534   13.241   6.5223   19.518   8.0545   26.876   8.3831 -7.357370 11.62552 
1 1 1  -18   13    5 o   17.749   6.6730   4.6927   4.1988   7.8137   5.8385   1.3495   6.0428   21.285   7.8949   16.219   7.1876 5.066090 10.67666 
1 1 1  -18   13    6 o   12.429   5.6122  -0.6150   3.8740   6.5944   5.7368  -6.6585   5.2525   19.941   7.7246   11.360   5.5294 8.581126 9.499613 
1 1 1  -18   13    7 o   12.536   5.9386  -3.4371   5.1895  -3.4371   5.1895   0.0000   0.0000   12.536   5.9386  ?   ?  0.000000 5.938624 
1 1 1  -18   13    8 o   26.884   6.7198   12.341   4.7050   12.887   6.7969   11.840   6.5194   25.223   8.6041   24.383   8.4225 0.8403702 12.04029 
1 1 1  -18   13    9 o   19.861   6.6318   6.7809   4.0372   9.8581   5.6570   3.5868   5.7634   22.696   7.8454   17.000   7.2799 5.696733 10.70265 
1 1 1  -18   13   10 o   14.388   6.0470   2.1236   3.8519   0.2301   5.2598   4.3136   5.6566   14.313   6.4938   17.384   7.3181 -3.070921 9.783885 
1 1 1  -18   14    1 o   20.469   7.0592   7.0042   4.5788  -0.1439   6.7464   13.109   6.2347   15.924   7.2747   26.654   8.1769 -10.72983 10.94458 
1 1 1  -18   14    2 o   22.391   7.0581   8.6060   4.6101   6.9913   6.5100   10.230   6.5293   20.400   8.1291   23.310   8.3960 -2.909994 11.68653 
1 1 1  -18   14    3 o   27.175   6.5383   12.235   4.5837   15.929   6.3008   8.0811   6.6805   29.534   7.9801   21.207   8.3020 8.326561 11.51544 
1 1 1  -18   14    4 o   27.730   6.6037   12.870   4.7137   10.094   6.5213   15.908   6.8212   22.884   8.3683   28.634   8.5035 -5.749918 11.93057 
1 1 1  -18   14    5 o   17.853   6.8107   5.0484   4.4127   2.6108   6.1852   7.5750   6.2973   16.709   7.3438   20.455   8.0443 -3.745705 10.89229 
1 1 1  -18   14    6 o   13.294   5.9822  -0.0023   4.3581  -0.1398   6.1511   0.1363   6.1755   15.005   6.8886   15.169   6.9412 -0.1641569 9.779220 
1 1 1  -18   14    7 o   13.038   5.8317   0.1795   4.0740  -6.5330   5.8009   6.7130   5.7230   11.878   5.7878   19.445   7.6619 -7.567582 9.602243 
1 1 1  -18   14    8 o   13.189   6.0248  -0.4696   4.6259  -5.4833   7.6671   2.4002   5.8006   14.001   6.7833   16.039   7.0781 -2.038859 9.803721 
1 1 1  -18   15    1 o   21.091   7.1886   7.9086   4.7446   11.674   6.8527   4.4412   6.5756   23.970   8.6048   18.090   7.7622 5.879667 11.58855 
1 1 1  -18   15    2 o   11.201   5.2413  -2.1690   3.8257  -4.0939   5.4290  -0.2703   5.3919   12.415   5.9355   14.254   6.5086 -1.839009 8.808607 
1 1 1  -18   15    3 o   11.218   5.2711  -2.3984   3.9388  -2.3875   5.2965  -2.4120   5.8916   12.996   6.1084   13.626   6.4162 -0.6298590 8.858874 
1 1 1  -18   15    4 o   18.371   6.8880   5.6877   4.4678   14.060   6.4692  -1.9467   6.1776   26.387   8.3657   14.069   6.6077 12.31802 10.66051 
1 1 1  -18   15    5 o   14.357   6.1754   1.8040   4.1804   3.1687   5.8299   0.3597   5.9976   16.560   7.2073   14.973   6.8474 1.586834 9.941431 
1 1 1  -17  -17    5 o   11.052   5.2063  -3.3336   3.8856  -3.6723   5.4907  -2.9939   5.4994   13.347   6.2562   13.696   6.3670 -0.3487568 8.926275 
1 1 1  -17  -17    6 o   20.204   6.8439   6.1823   4.3001   6.3960   6.2446   5.9896   5.9301   20.996   8.0799   20.501   7.8776 0.4953957 11.28460 
1 1 1  -17  -17    7 o   15.765   6.3964   2.4113   4.1086  -2.5797   5.7237   7.7169   5.9014   14.199   6.5640   22.172   7.9825 -7.973074 10.33470 
1 1 1  -17  -16    1 o   20.478   7.0615   6.2987   4.5817   1.2859   6.2951   11.945   6.6813   17.175   7.4819   26.645   8.5074 -9.470259 11.32942 
1 1 1  -17  -16    2 o   12.672   5.7649  -1.5487   4.1815  -3.1988   6.1217  -0.1054   5.7252   14.458   6.7199   15.692   6.9730 -1.234549 9.683974 
1 1 1  -17  -16    3 o   27.914   6.8076   12.131   4.9180   13.159   6.9546   11.102   6.9557   27.865   8.6507   25.741   8.7043 2.124044 12.27195 
1 1 1  -17  -16    4 o   29.443   6.6067   13.336   4.9552   12.014   6.8174   14.817   7.2148   26.728   8.6000   29.492   8.7425 -2.764692 12.26337 
1 1 1  -17  -16    5 o   14.924   6.2535   1.4629   4.0998   0.0431   5.8830   2.8035   5.7165   15.983   7.0870   17.761   7.4087 -1.778115 10.25251 
1 1 1  -17  -16    6 o   23.922   7.1564   9.0184   4.8182   5.4481   6.6459   12.974   6.9953   20.532   8.2033   27.669   8.6902 -7.137161 11.95042 
1 1 1  -17  -16    8 o   19.659   6.7200   5.7125   4.1463   10.983   5.7468  -0.0100   5.9881   25.966   7.8266   16.049   7.1316 9.916510 10.58842 
1 1 1  -17  -16    9 o   35.159   5.4015   18.013   4.8009   12.135   6.5087   25.028   7.1101   26.922   8.3706   40.226   7.0237 -13.30429 10.92701 
1 1 1  -17  -16   10 o   30.508   6.1361   14.051   4.7193   14.382   6.6579   13.718   6.6903   29.288   8.3163   28.532   8.4084 0.7561398 11.82633 
1 1 1  -17  -16   11 o   26.925   6.3598   11.133   4.4007   6.6722   5.8634   16.887   6.6593   21.192   7.9016   32.056   7.9846 -10.86327 11.23341 
1 1 1  -17  -16   12 o   39.036   4.9043   21.831   4.8893   10.283   6.3515   38.628   7.6601   24.851   8.3181   51.185   5.8349 -26.33389 10.16054 
1 1 1  -17  -15    1 o   11.158   5.2544  -3.5075   3.9523  -3.2349   5.2360  -3.8686   6.0255   13.354   6.2097   14.122   6.5982 -0.7677670 9.060699 
1 1 1  -17  -15    2 o   25.027   6.8255   9.6384   4.5842   7.9788   6.2389   11.586   6.7584   22.915   8.2121   26.618   8.5625 -3.703625 11.86398 
1 1 1  -17  -15    4 o   50.957   4.5723   36.190   6.0199   28.112   7.9008   47.370   9.2950   42.847   7.3240   56.744   6.3832 -13.89751 9.715202 
1 1 1  -17  -15    6 o   20.621   8.1257   5.3423   6.4375   0.0000   0.0000   5.3423   6.4375  ?   ?    20.621   8.1257 0.000000 8.125747 
1 1 1  -17  -15    7 f   41.542   5.0829   24.502   5.3993   19.438   7.1618   31.171   8.2185   34.926   8.0210   45.244   7.1966 -10.31828 10.77624 
1 1 1  -17  -15    8 o   28.273   6.3313   12.036   4.5585   14.189   6.0979   9.3078   6.8632   29.857   7.7520   24.316   8.6239 5.541162 11.59589 
1 1 1  -17  -15    9 o   16.779   6.4365   3.3363   3.9548   2.8536   5.1713   4.0162   6.1380   17.439   7.1375   19.226   7.8118 -1.787119 10.58146 
1 1 1  -17  -15   10 o   45.290   4.5941   28.770   5.3586   32.935   7.3420   24.021   7.8388   47.324   6.0814   38.777   8.0060 8.547142 10.05384 
1 1 1  -17  -15   11 o   18.150   6.6123   4.4847   4.0661   5.9446   5.6383   2.9027   5.8693   20.547   7.7312   18.028   7.5123 2.519054 10.77991 
1 1 1  -17  -15   12 o   42.750   4.5949   25.765   5.0493   24.920   7.1727   26.594   7.1092   40.113   7.1072   41.777   6.7460 -1.664131 9.798985 
1 1 1  -17  -15   13 o   46.250   4.2929   29.885   5.1259   25.987   7.0726   34.198   7.4394   41.171   6.8166   48.018   6.0680 -6.847488 9.126107 
1 1 1  -17  -15   14 o   24.546   6.5701   9.3643   4.2949   11.950   6.2307   7.0236   5.9285   26.770   8.1675   21.548   7.9628 5.222553 11.40677 
1 1 1  -17  -15   15 o   29.994   5.7335   13.425   4.3273   9.9174   5.9080   17.485   6.3561   24.525   8.0148   32.917   7.5540 -8.392254 11.01364 
1 1 1  -17  -14    1 o   44.142   7.1121   29.189   7.9201   29.189   7.9201   0.0000   0.0000   44.142   7.1121  ?   ?  0.000000 7.112050 
1 1 1  -17  -14    2 f   26.487   6.3501   10.436   4.3355   3.1013   5.7533   20.075   6.5952   18.444   7.5363   36.473   7.1798 -18.02819 10.40891 
1 1 1  -17  -14    3 o   53.473   4.1386   39.115   5.7344   33.367   7.7473   46.080   8.5281   47.935   6.3447   56.848   5.8267 -8.912590 8.614235 
1 1 1  -17  -14    5 o   40.229   4.7627   22.554   4.9065   21.446   7.0953   23.569   6.7924   37.576   7.4932   39.946   6.7517 -2.370281 10.08635 
1 1 1  -17  -14    6 o   45.543   4.3548   28.561   5.1163   23.058   7.0978   34.512   7.3817   39.191   7.2002   49.118   5.8710 -9.927132 9.290403 
1 1 1  -17  -14    7 o   40.506   4.7565   22.877   4.9358   19.780   6.9244   26.077   7.0374   35.929   7.6162   42.115   6.6167 -6.185650 10.08900 
1 1 1  -17  -14    8 o   42.842   4.5958   25.485   5.0615   21.674   6.9392   29.818   7.3990   37.844   7.2857   45.151   6.4590 -7.307220 9.736548 
1 1 1  -17  -14    9 o   44.309   4.6008   27.286   5.2462   32.798   7.6225   22.325   7.2313   47.435   6.3099   38.194   7.5175 9.240494 9.814654 
1 1 1  -17  -14   10 o   26.491   6.2540   10.468   4.2573   4.7949   5.8642   16.791   6.1904   19.903   7.7818   33.036   7.3633 -13.13308 10.71336 
1 1 1  -17  -14   11 o   22.062   6.6815   7.3261   4.1810   5.1304   5.7736   9.7470   6.0625   20.076   7.7570   24.887   8.1183 -4.811701 11.22842 
1 1 1  -17  -14   12 f   44.350   4.5294   27.468   5.1724   21.378   6.9395   35.080   7.7587   37.135   7.4152   48.853   6.2226 -11.71809 9.680215 
1 1 1  -17  -14   13 o   17.744   6.5088   4.1793   3.9495   11.855   5.6558  -3.1263   5.5178   27.240   7.6406   13.787   6.3987 13.45238 9.966081 
1 1 1  -17  -14   14 o   33.217   5.3451   16.028   4.4793   11.867   6.2271   20.490   6.4482   26.849   8.1593   36.394   7.0390 -9.545483 10.77595 
1 1 1  -17  -14   15 o   47.814   4.2744   31.909   5.2811   26.997   7.0756   38.088   7.9353   42.118   6.6537   50.645   6.1241 -8.526997 9.043051 
1 1 1  -17  -14   16 o   9.4459   4.5684  -4.8634   3.4390  -0.2608   5.1148  -8.6606   4.6458   14.812   6.5859   10.069   4.9617 4.742752 8.245735 
1 1 1  -17  -13    1 o   17.160   6.2324   3.6893   3.6083  -1.7051   5.0847   9.1615   5.1212   14.236   6.4288   24.677   7.3771 -10.44116 9.785235 
1 1 1  -17  -13    2 o   34.798   5.3022   17.100   4.6662   18.819   6.6790   15.461   6.5217   35.333   7.4717   31.716   7.9027 3.617809 10.87562 
1 1 1  -17  -13    4 o   10.251   4.8273  -3.2655   3.3355  -1.6681   5.0362  -4.5138   4.4518   14.216   6.4108   11.657   5.5161 2.559002 8.457294 
1 1 1  -17  -13    5 o   36.175   4.9111   18.249   4.5196   12.173   6.3587   24.452   6.4252   28.097   8.1739   41.280   6.1476 -13.18322 10.22767 
1 1 1  -17  -13    6 o   48.844   4.0140   32.438   5.0749   30.760   7.2093   34.087   7.1450   46.393   6.0981   49.144   5.6713 -2.750477 8.327745 
1 1 1  -17  -13    7 o   23.601   6.1668   8.1667   3.8429   5.2998   5.2234   11.550   5.6740   20.239   7.4753   27.526   7.6289 -7.286957 10.68082 
1 1 1  -17  -13    8 o   18.287   6.2938   4.5203   3.6387   8.1399   5.7574   2.1128   4.6954   23.507   7.9193   16.598   6.7981 6.908457 10.43692 
1 1 1  -17  -13    9 o   11.195   5.0921  -1.6074   3.2606  -3.2692   4.7863  -0.1684   4.4540   12.840   5.9592   14.342   6.2694 -1.502377 8.649677 
1 1 1  -17  -13   10 o   26.946   5.9313   10.605   4.0608   4.0850   5.6573   17.534   5.8324   19.289   7.6122   34.397   6.7338 -15.10868 10.16313 
1 1 1  -17  -13   11 o   42.839   4.3172   25.268   4.7640   26.519   6.8411   24.091   6.6382   42.702   6.3259   40.568   6.4841 2.133965 9.058691 
1 1 1  -17  -13   12 o   62.983   5.4290   56.043   8.8424   56.043   8.8424   0.0000   0.0000   62.983   5.4290  ?   ?  0.000000 5.428999 
1 1 1  -17  -13   13 o   30.105   5.7288   13.214   4.3394   9.3938   6.1669   16.960   6.1073   24.569   8.1964   33.263   7.2364 -8.694664 10.93370 
1 1 1  -17  -13   14 o   54.406   5.6832   42.624   7.9557   42.624   7.9557   0.0000   0.0000   54.406   5.6832  ?   ?  0.000000 5.683221 
1 1 1  -17  -13   15 o   18.364   6.3502   4.7745   3.7065  -1.2106   4.8794   12.939   5.6989   13.993   6.3102   28.512   7.5387 -14.51945 9.831062 
1 1 1  -17  -13   16 o   49.645   3.9686   34.048   5.1023   29.980   7.0447   38.535   7.3998   44.897   6.1714   51.503   5.5915 -6.605293 8.327753 
1 1 1  -17  -13   18 o   28.209   5.4831   11.793   3.8937   11.268   5.5679   12.296   5.4473   26.221   7.6546   27.558   7.4089 -1.336849 10.65294 
1 1 1  -17  -12    1 f  106.833   3.5934  152.817   10.025  144.592   13.800  162.009   14.589  102.456   5.1743  108.597   5.1443 -6.140625 7.296352 
1 1 1  -17  -12    3 o   13.064   5.6106   0.1281   3.4412  -3.2784   5.0355   3.1131   4.7136   13.341   6.1638   17.721   6.9627 -4.379822 9.299005 
1 1 1  -17  -12    4 o   43.912   4.2871   26.267   4.8536   32.383   7.2502   21.300   6.5336   47.960   5.9139   38.336   6.7738 9.623264 8.992146 
1 1 1  -17  -12    5 o   42.036   4.3606   24.124   4.7173   23.161   6.9422   24.951   6.4299   39.934   6.9066   41.957   6.0425 -2.022137 9.176749 
1 1 1  -17  -12    6 o   34.101   4.9000   16.150   4.2384   11.742   6.2077   20.000   5.8009   27.867   8.0673   37.429   6.1481 -9.561962 10.14301 
1 1 1  -17  -12    7 o   15.386   6.0067   2.2774   3.4900   0.5667   5.2784   3.6061   4.6519   16.176   6.9481   18.144   6.9759 -1.967474 9.845789 
1 1 1  -17  -12    8 o   70.252   3.5658   66.227   6.5205   66.441   9.4084   66.030   9.0452   69.303   5.2370   69.232   5.0374 0.7192993E-01 7.266469 
1 1 1  -17  -12    9 o   31.948   5.0698   14.314   4.0886   8.9642   5.4820   21.019   6.1377   24.563   7.6894   38.169   6.3827 -13.60607 9.993310 
1 1 1  -17  -12   10 o   31.047   5.3501   13.658   4.1813   22.983   6.3989   6.7098   5.5237   39.910   6.3523   21.957   7.7420 17.95374 10.01450 
1 1 1  -17  -12   11 o   14.316   5.8255   1.4826   3.4201  -2.4959   4.9539   5.1058   4.7275   13.569   6.2119   19.707   7.1374 -6.138217 9.462011 
1 1 1  -17  -12   12 o   10.205   4.7671  -2.6696   3.1427  -0.0214   4.9542  -4.4529   4.0653   15.159   6.6197   10.974   5.2156 4.184945 8.427511 
1 1 1  -17  -12   13 o   11.411   5.1332  -1.1636   3.2052  -0.2200   4.8594  -1.8902   4.2645   14.853   6.5190   12.791   5.8202 2.061563 8.739137 
1 1 1  -17  -12   14 o   43.130   4.1111   25.550   4.5746   27.617   6.9310   23.955   6.0893   43.510   6.2816   40.731   5.8961 2.779411 8.615259 
1 1 1  -17  -12   15 o   23.095   6.0140   7.9384   3.6630   8.7741   5.4830   7.2648   4.9228   23.841   7.7169   22.022   7.3220 1.818214 10.63771 
1 1 1  -17  -12   16 f   25.199   6.1875   9.5750   4.0420   2.5958   5.2942   19.328   6.2586   17.333   7.1713   35.513   6.9972 -18.18029 10.01944 
1 1 1  -17  -12   18 o   27.759   7.5701   12.498   5.6392   12.498   5.6392   0.0000   0.0000   27.759   7.5701  ?   ?  0.000000 7.570051 
1 1 1  -17  -12   19 o   31.581   4.9155   14.395   3.9221   9.8439   5.4349   19.341   5.6657   24.562   7.6510   35.686   6.3103 -11.12363 9.917537 
1 1 1  -17  -11    2 o  102.230   3.5023  139.264   9.3503  128.586   12.890  151.123   13.584   97.026   5.1051  105.457   4.9324 -8.430870 7.098629 
1 1 1  -17  -11    3 o   24.158   6.1067   8.3841   3.8546   12.608   5.9579   5.3428   5.0552   29.152   7.7081   20.486   7.3866 8.666231 10.67596 
1 1 1  -17  -11    4 o   74.510   5.2019   76.000   10.059   76.000   10.059   0.0000   0.0000   74.510   5.2019  ?   ?  0.000000 5.201902 
1 1 1  -17  -11    5 o   54.317   3.8899   39.663   5.4813   39.400   8.0061   39.894   7.5201   53.192   5.8607   53.760   5.4308 -0.5679131 7.990098 
1 1 1  -17  -11    6 f   41.640   4.2946   23.555   4.6031   30.344   7.2935   19.060   5.9342   46.437   6.1667   36.526   6.4573 9.911381 8.928851 
1 1 1  -17  -11    7 o   30.639   5.3176   13.162   4.1006   9.8862   5.9110   16.201   5.6935   25.912   7.9639   33.455   6.7495 -7.542999 10.43935 
1 1 1  -17  -11    8 o   30.113   5.3680   12.753   4.0667   15.821   6.1124   10.317   5.4471   32.755   7.3288   26.409   7.5304 6.346127 10.50797 
1 1 1  -17  -11    9 o   41.014   4.2591   22.904   4.4954   25.319   6.5836   20.794   6.1530   42.264   6.1449   38.104   6.4110 4.160114 8.880369 
1 1 1  -17  -11   10 f   19.060   6.3057   4.9778   3.6528   8.5463   5.5292   2.2142   4.8659   24.186   7.7411   17.038   6.9426 7.148296 10.39829 
1 1 1  -17  -11   11 o   39.805   4.5520   21.782   4.6467   17.313   6.6760   25.982   6.4718   33.906   7.7134   42.805   5.9503 -8.898872 9.741789 
1 1 1  -17  -11   12 o   15.035   5.8890   2.1592   3.3628   0.6754   4.8326   3.5523   4.6825   15.606   6.6741   18.045   6.9819 -2.439416 9.658723 
1 1 1  -17  -11   13 o   38.171   4.3899   20.067   4.2964   14.963   5.9430   25.656   6.2183   31.464   7.3632   42.484   5.7526 -11.02015 9.343924 
1 1 1  -17  -11   14 o   22.389   6.1087   7.3682   3.6711   6.4058   5.3357   8.2333   5.0587   21.390   7.6020   23.450   7.3937 -2.060177 10.60456 
1 1 1  -17  -11   15 o   23.239   5.9883   7.9625   3.6570   7.8772   5.4791   8.0309   4.9109   22.989   7.7256   23.118   7.2845 -0.1288948 10.61831 
1 1 1  -17  -11   17 o   27.241   7.6852   11.821   5.7048   11.821   5.7048   0.0000   0.0000   27.241   7.6852  ?   ?  0.000000 7.685164 
1 1 1  -17  -11   18 o   38.961   6.3564   22.777   6.2445   22.777   6.2445   0.0000   0.0000   38.961   6.3564  ?   ?  0.000000 6.356369 
1 1 1  -17  -11   19 o   32.243   4.8416   14.927   3.9509   13.484   5.4935   16.472   5.6862   29.053   7.2607   32.475   6.9165 -3.422657 10.02773 
1 1 1  -17  -11   20 o   15.728   7.2418  -2.1088   6.8665  -2.1088   6.8665   0.0000   0.0000   15.728   7.2418  ?   ?  0.000000 7.241811 
1 1 1  -17  -10    1 f   40.231   4.5574   22.019   4.7037   23.082   7.0883   21.182   6.2875   40.173   7.0115   38.703   6.4474 1.469440 9.525289 
1 1 1  -17  -10    2 o   19.699   6.3897   5.2714   3.7576   4.2455   5.6719   6.0739   5.0165   19.989   7.6982   21.412   7.3886 -1.422228 10.67027 
1 1 1  -17  -10    3 o   22.573   6.4269   7.2362   3.9707   4.6637   5.8766   9.3975   5.3863   20.575   7.8571   25.522   7.5512 -4.946859 10.89747 
1 1 1  -17  -10    4 o   47.791   4.0223   30.699   4.9734   33.463   7.3429   28.355   6.7602   49.173   5.8317   45.203   5.8648 3.969475 8.270669 
1 1 1  -17  -10    5 o   22.740   6.2035   7.3537   3.7862   7.6467   5.4080   7.0720   5.3024   23.427   7.6688   22.717   7.6002 0.7094612 10.79694 
1 1 1  -17  -10    6 o   63.653   3.6149   54.055   5.9843   54.104   8.4279   54.005   8.4988   62.992   5.1688   62.908   5.2203 0.8441544E-01 7.346293 
1 1 1  -17  -10    7 o   40.900   4.3820   22.688   4.6076   18.685   6.3517   27.133   6.6941   36.053   6.9985   44.119   5.9627 -8.066250 9.194199 
1 1 1  -17  -10    8 o   58.274   3.7481   45.456   5.6737   47.917   8.3213   43.318   7.7561   59.047   5.4581   56.174   5.3517 2.872898 7.644058 
1 1 1  -17  -10    9 o   31.857   4.9490   14.048   3.9837   15.081   5.8851   13.174   5.4121   32.147   7.1902   30.072   7.0193 2.075068 10.04834 
1 1 1  -17  -10   10 o   75.376   5.1053   77.744   9.9903   77.744   9.9903   0.0000   0.0000   75.376   5.1053  ?   ?  0.000000 5.105280 
1 1 1  -17  -10   11 o   84.028   4.8909   96.423   10.686   96.423   10.686   0.0000   0.0000   84.028   4.8909  ?   ?  0.000000 4.890858 
1 1 1  -17  -10   12 o   18.900   6.0974   4.9439   3.4253   6.2680   5.2279   3.9480   4.5341   21.473   7.5351   18.418   6.9324 3.054869 10.23895 
1 1 1  -17  -10   13 o   23.352   5.9277   7.9076   3.6212   9.8804   5.4520   6.3502   4.8442   25.675   7.5971   21.314   7.2637 4.361753 10.51085 
1 1 1  -17  -10   14 o   29.573   5.0709   12.340   3.7752   14.552   5.6129   10.512   5.1017   31.217   7.0515   26.441   7.1959 4.775484 10.07493 
1 1 1  -17  -10   15 o   53.248   8.6611   44.099   11.630   44.099   11.630   0.0000   0.0000   53.248   8.6611  ?   ?  0.000000 8.661051 
1 1 1  -17  -10   17 o   45.694   5.7926   30.110   6.7572   30.110   6.7572   0.0000   0.0000   45.694   5.7926  ?   ?  0.000000 5.792597 
1 1 1  -17  -10   18 o   60.133   3.4042   49.027   5.3240   50.165   7.7824   48.026   7.2992   59.536   5.0531   58.444   4.8256 1.092823 6.987131 
1 1 1  -17  -10   19 o   24.874   5.6898   9.2406   3.6158   12.752   5.5570   6.6625   4.7617   28.224   7.4355   20.974   7.2008 7.249872 10.35078 
1 1 1  -17  -10   20 o   11.131   4.9734  -0.7087   2.9545  -2.2468   4.1514   0.8697   4.2057   12.133   5.6023   14.463   6.2068 -2.329991 8.361197 
1 1 1  -17   -9    1 o   67.811   3.7628   61.301   6.6374   57.747   9.3619   64.894   9.4116   65.024   5.5668   69.116   5.2536 -4.092697 7.654366 
1 1 1  -17   -9    2 o   60.123   3.7865   48.222   5.9148   57.936   8.8429   40.357   7.9567   65.319   5.2277   54.245   5.7021 11.07486 7.735809 
1 1 1  -17   -9    3 o   17.954   6.2149   4.0703   3.5506   1.9712   5.3283   5.7468   4.7620   17.667   7.2396   20.971   7.2010 -3.303751 10.21105 
1 1 1  -17   -9    4 o   68.548   3.6249   62.518   6.4661   62.141   9.2267   62.882   9.0643   67.651   5.2639   68.119   5.1331 -0.4675980 7.352347 
1 1 1  -17   -9    5 o   59.998   3.8474   48.056   5.9966   47.146   8.5934   48.920   8.3718   58.680   5.6787   59.908   5.4094 -1.228245 7.842804 
1 1 1  -17   -9    6 o   14.148   5.8403   0.9877   3.4998   0.6512   5.2606   1.2549   4.6877   16.488   7.0051   16.195   6.7283 0.2924805 9.712968 
1 1 1  -17   -9    7 o  102.872   3.3718  140.226   9.0584  140.132   12.915  140.318   12.709  102.049   4.8460  102.168   4.7632 -0.1187363 6.794979 
1 1 1  -17   -9    8 o   46.320   4.0741   28.848   4.8781   24.631   6.8788   33.115   6.9187   41.843   6.5063   49.103   5.4894 -7.259178 8.512672 
1 1 1  -17   -9    9 o   16.653   6.0051   3.3007   3.3413   5.5475   5.1557   1.6737   4.3873   20.909   7.4682   16.111   6.5818 4.797634 9.954613 
1 1 1  -17   -9   10 o   15.762   6.0403   2.4971   3.4807   1.3800   5.0664   3.4956   4.7902   16.727   6.9758   18.367   7.0742 -1.639387 9.935087 
1 1 1  -17   -9   11 o   43.612   4.0777   25.692   4.5903   23.537   6.7452   27.552   6.2647   40.675   6.5742   44.594   5.4956 -3.919086 8.568642 
1 1 1  -17   -9   12 o   34.168   4.5010   16.016   3.9185   16.624   5.8725   15.528   5.2611   33.823   6.8825   32.896   6.3541 0.9274330 9.367136 
1 1 1  -17   -9   13 o   28.242   5.2628   11.252   3.7388   12.239   5.5408   10.427   5.0660   28.673   7.3617   26.546   7.1483 2.126623 10.26127 
1 1 1  -17   -9   14 o   20.960   6.0992   6.3240   3.5401   3.2845   5.1240   9.0996   4.8965   18.254   7.2316   24.775   7.1627 -6.521666 10.17843 
1 1 1  -17   -9   16 o   41.968   4.8321   24.540   5.1994   8.5331   8.5502   33.932   6.5494   24.627   9.4601   49.210   5.1738 -24.58297 10.78247 
1 1 1  -17   -9   17 o   37.337   4.2564   19.252   4.0761   19.346   5.9713   19.170   5.5778   36.156   6.5658   36.268   6.1058 -0.1123886 8.966129 
1 1 1  -17   -9   18 o   15.904   5.8845   3.1111   3.2396  -1.0506   4.6484   7.0412   4.5172   13.851   6.2098   21.676   7.0031 -7.825844 9.359745 
1 1 1  -17   -9   19 o   52.298   3.4362   37.191   4.6670   43.392   7.1489   32.585   6.1609   55.321   5.0024   47.895   4.9993 7.425835 7.072268 
1 1 1  -17   -9   20 o   17.354   5.7839   4.3291   3.0712   9.9126   4.7497   0.3172   4.0261   25.028   6.9954   13.784   5.9942 11.24442 9.212281 
1 1 1  -17   -9   21 o   27.852   9.5289   14.137   8.3370   14.137   8.3370   0.0000   0.0000   27.852   9.5289  ?   ?  0.000000 9.528927 
1 1 1  -17   -8    1 o   30.295   5.5291   12.751   4.2132   10.988   5.7275   14.830   6.2194   27.640   7.6664   32.078   7.5497 -4.438133 10.75975 
1 1 1  -17   -8    2 o   49.389   4.1213   32.673   5.2672   31.227   7.4293   34.135   7.4687   47.567   6.1228   49.877   5.8447 -2.309956 8.464551 
1 1 1  -17   -8    3 o   23.540   6.3701   7.8197   4.0114   10.571   6.3723   6.0137   5.1627   27.205   8.2509   21.602   7.4932 5.603434 11.14560 
1 1 1  -17   -8    4 o   42.888   4.4578   24.799   4.9200   25.344   7.3702   24.360   6.6079   42.488   6.8774   41.896   6.2290 0.5918884 9.278971 
1 1 1  -17   -8    5 o   36.156   4.7785   17.788   4.4014   19.333   6.6624   16.592   5.8630   36.875   7.1766   34.234   6.7977 2.641289 9.884950 
1 1 1  -17   -8    6 o   16.574   6.1167   3.0566   3.4958   4.7211   5.1996   1.6836   4.7224   20.191   7.4581   16.668   6.8211 3.523563 10.10698 
1 1 1  -17   -8    7 o   30.687   5.2801   13.026   4.0789   10.593   5.8874   15.271   5.6564   27.136   7.8567   32.763   6.8322 -5.627066 10.41183 
1 1 1  -17   -8    8 o   35.474   4.5429   17.100   4.1120   20.324   6.2629   14.658   5.4516   38.005   6.5465   32.094   6.7198 5.910904 9.381530 
1 1 1  -17   -8    9 o   12.867   5.4749   0.2042   3.2223   2.0810   4.8762  -1.2508   4.2933   17.180   6.9691   13.559   6.0311 3.621225 9.216395 
1 1 1  -17   -8   10 o   43.706   4.1607   25.740   4.6917   24.508   6.6667   26.948   6.6038   41.827   6.2986   44.077   5.8840 -2.249405 8.619383 
1 1 1  -17   -8   11 o   26.909   5.5167   10.192   3.7466   5.7139   5.1718   15.137   5.4349   21.085   7.4853   32.526   6.6234 -11.44101 9.994935 
1 1 1  -17   -8   12 o   44.811   3.9532   27.046   4.5787   30.344   6.8480   24.379   6.1575   46.739   5.7304   41.802   5.7965 4.936348 8.150875 
1 1 1  -17   -8   13 o   34.839   4.6068   16.671   4.0886   20.710   6.3748   13.849   5.3290   37.972   6.6720   30.855   6.7969 7.116642 9.524378 
1 1 1  -17   -8   14 o   17.791   6.1511   4.1439   3.4776   5.5812   5.1612   2.9487   4.7064   20.689   7.4630   17.559   6.9387 3.130234 10.19033 
1 1 1  -17   -8   16 o   39.311   4.0916   21.133   4.1390   18.997   6.0005   23.072   5.7167   35.990   6.6284   40.356   5.5730 -4.365604 8.659910 
1 1 1  -17   -8   17 o   35.444   4.3528   17.385   3.9444   16.535   5.6966   18.168   5.4668   33.295   6.7819   35.313   6.1515 -2.018764 9.156154 
1 1 1  -17   -8   18 o   11.582   5.1045  -0.4665   3.0072  -0.5870   4.5336  -0.3718   4.0184   14.050   6.2260   13.423   5.9089 0.6272840 8.583642 
1 1 1  -17   -8   19 o   32.252   4.4546   14.603   3.6519   11.695   5.2024   17.428   5.1274   27.384   7.1849   34.437   5.9145 -7.053108 9.306083 
1 1 1  -17   -8   20 o   20.507   5.7015   6.2912   3.1639   3.6020   4.4609   9.0132   4.4881   17.387   6.7902   24.028   6.8297 -6.641474 9.630810 
1 1 1  -17   -8   21 o   44.509   3.6596   27.288   4.2162   27.683   6.2505   26.959   5.7111   43.343   5.6570   43.162   5.1696 0.1809196 7.663333 
1 1 1  -17   -7    1 o   47.320   4.2185   29.998   5.1584   31.574   7.5667   28.630   7.0508   47.884   6.1963   45.611   6.0701 2.272850 8.674122 
1 1 1  -17   -7    2 o   21.697   6.3658   6.5334   3.8423   10.326   5.9385   3.8026   5.0392   26.956   7.9156   19.157   7.2853 7.798510 10.75792 
1 1 1  -17   -7    3 o   28.144   5.9128   11.080   4.2077   6.2204   5.9717   15.871   5.9297   22.433   8.0349   33.477   7.0074 -11.04349 10.66125 
1 1 1  -17   -7    4 o   19.172   6.3478   4.8123   3.7015   4.5392   5.5242   5.0348   4.9863   20.372   7.6551   20.425   7.3393 -0.5356979E-01 10.60494 
1 1 1  -17   -7    5 f   32.954   5.2316   14.907   4.3519   11.686   6.1383   18.162   6.1707   28.539   7.9440   35.917   6.8283 -7.378094 10.47536 
1 1 1  -17   -7    6 o   65.920   3.6856   57.726   6.3194   53.696   8.8631   61.892   9.0126   62.936   5.4462   67.734   5.1333 -4.797443 7.484055 
1 1 1  -17   -7    7 o   63.946   3.6111   54.314   6.0058   52.546   8.5439   56.041   8.4438   62.288   5.3029   64.442   5.0580 -2.153728 7.328297 
1 1 1  -17   -7    8 o   92.621   3.3630  113.454   8.1345  119.578   11.894  108.072   11.150   94.335   4.8443   89.705   4.7766 4.629822 6.803161 
1 1 1  -17   -7    9 o   37.542   4.5740   19.117   4.3917   18.157   6.4753   19.935   5.9764   35.652   7.2026   37.761   6.2810 -2.108971 9.556589 
1 1 1  -17   -7   10 o   56.712   3.6558   42.870   5.3856   39.418   7.6908   46.193   7.5440   53.651   5.5703   58.374   4.9969 -4.722591 7.483094 
1 1 1  -17   -7   11 o   54.117   3.6944   39.106   5.1900   45.525   7.8491   34.119   6.9182   57.780   5.2593   49.903   5.3943 7.877052 7.533861 
1 1 1  -17   -7   12 o   33.223   4.7327   15.143   3.9901   12.470   5.8344   17.491   5.4690   29.179   7.5860   35.210   6.1727 -6.031542 9.780085 
1 1 1  -17   -7   13 o   11.556   5.1807  -1.2313   3.2353   0.8991   5.1736  -2.5994   4.1459   16.444   6.9646   12.318   5.6553 4.125705 8.971519 
1 1 1  -17   -7   14 o   16.749   6.2109   3.2335   3.6130   7.5247   5.2697  -0.5731   4.9633   23.027   7.5716   14.977   6.5807 8.049837 10.03171 
1 1 1  -17   -7   16 o   20.322   6.2691   5.9167   3.6590   7.5769   5.4980   4.5967   4.9023   22.904   7.7387   19.317   7.2205 3.587301 10.58411 
1 1 1  -17   -7   17 o   12.860   5.3679   0.7738   3.0039  -0.2704   4.5280   1.5946   4.0145   14.365   6.2992   15.228   6.2670 -0.8627157 8.885686 
1 1 1  -17   -7   18 o   14.391   5.6364   2.0290   3.0805   5.7266   4.6800  -0.7977   4.0919   20.226   7.1269   13.236   5.8878 6.989946 9.244366 
1 1 1  -17   -7   19 o   32.374   4.6927   14.782   3.8518   7.5715   5.4349   22.058   5.4597   22.417   7.6932   39.173   5.4875 -16.75613 9.449709 
1 1 1  -17   -7   20 o   13.868   5.5649   1.7247   3.0728   3.8935   4.6719   0.0711   4.0794   17.902   6.9607   13.727   6.0003 4.174876 9.189967 
1 1 1  -17   -7   21 o   37.548   6.0398   21.131   5.7217   21.131   5.7217   0.0000   0.0000   37.548   6.0398  ?   ?  0.000000 6.039824 
1 1 1  -17   -6    1 o   31.674   6.2793   14.016   5.0106   8.2333   7.6977   18.268   6.6003   25.507   9.1238   35.942   7.2813 -10.43488 11.67310 
1 1 1  -17   -6    2 o   93.841   3.5373  116.318   8.6688  120.942   12.646  112.219   11.906   94.968   5.1180   91.525   5.0002 3.443329 7.155137 
1 1 1  -17   -6    3 o   27.040   5.8152   10.197   3.9845   13.087   6.4249   8.3906   5.0792   30.234   8.0095   24.545   7.3489 5.689274 10.87006 
1 1 1  -17   -6    4 o   64.041   3.7328   54.421   6.2158   53.965   8.9089   54.852   8.6766   63.209   5.4503   63.803   5.2540 -0.5945320 7.570371 
1 1 1  -17   -6    5 o   18.854   6.4396   4.5032   3.8074  -0.8973   5.4964   9.4849   5.2790   15.830   6.9410   25.932   7.4198 -10.10188 10.16025 
1 1 1  -17   -6    6 o   40.444   4.5863   22.055   4.7584   23.453   7.2891   21.017   6.2816   40.891   7.0824   38.900   6.4065 1.990456 9.550020 
1 1 1  -17   -6    7 o   55.294   3.7259   40.658   5.3489   47.472   7.8872   34.855   7.2784   59.303   5.1437   50.590   5.6032 8.713097 7.606170 
1 1 1  -17   -6    8 o   67.391   3.6203   60.291   6.3482   62.043   9.0152   58.567   8.9406   67.815   5.1283   65.830   5.2441 1.985931 7.334849 
1 1 1  -17   -6    9 o   37.361   4.5609   18.901   4.3576   20.463   6.3807   17.537   5.9654   38.191   6.6386   35.262   6.7234 2.928951 9.448568 
1 1 1  -17   -6   10 o   34.552   4.6987   16.263   4.1298   15.541   6.0175   16.907   5.6782   32.935   7.1973   34.630   6.5178 -1.695107 9.709909 
1 1 1  -17   -6   11 o   53.261   3.7538   37.878   5.1879   34.987   7.3699   40.717   7.3041   50.460   5.6922   54.703   5.1743 -4.243229 7.692490 
1 1 1  -17   -6   12 o   27.536   5.4464   10.620   3.7778   10.300   5.5549   10.894   5.1529   26.662   7.6051   27.451   7.1256 -0.7883377 10.42168 
1 1 1  -17   -6   13 o   65.981   3.4848   58.021   5.9835   59.133   8.5381   56.949   8.3877   65.918   4.9969   64.679   5.0047 1.239029 7.072202 
1 1 1  -17   -6   14 o   26.816   8.4755   10.602   6.6441   8.0279   8.5170   14.603   10.620   25.047   9.4842   30.897   10.745 -5.850349 14.33209 
1 1 1  -17   -6   16 o   45.336   3.7764   27.790   4.4305   31.705   6.6409   24.650   5.9475   47.610   5.4387   41.845   5.5817 5.765453 7.793307 
1 1 1  -17   -6   17 o   11.206   5.0268  -1.0677   3.0500  -2.7800   4.5388   0.3421   4.1185   12.729   5.8705   14.261   6.1318 -1.532564 8.488893 
1 1 1  -17   -6   18 o   12.289   5.2815   0.1671   3.0533   2.1940   4.8384  -1.1743   3.9360   16.731   6.8822   12.713   5.7060 4.017336 8.939949 
1 1 1  -17   -6   19 o   10.115   4.6714  -1.9539   2.8888  -3.7139   4.2858  -0.4885   3.9107   11.676   5.4900   13.139   5.8042 -1.463064 7.989324 
1 1 1  -17   -6   20 o   17.561   5.9361   4.3553   3.2350   6.1536   4.9098   2.9756   4.3005   20.527   7.2926   16.680   6.6196 3.847435 9.848923 
1 1 1  -17   -6   21 o   18.413   5.8714   5.0061   3.1831   2.9855   4.7670   6.6319   4.2761   16.977   6.8893   20.802   6.8197 -3.824928 9.693827 
1 1 1  -17   -6   22 o   8.9902   4.3665  -4.8808   3.2289  -4.6436   3.9849  -5.3342   5.5098   10.508   5.0401   12.550   5.9942 -2.041563 7.831582 
1 1 1  -17   -5    1 o   41.535   5.8939   23.602   6.2138   18.504   10.770   26.145   7.6077   35.570   10.713   43.397   6.9471 -7.826969 12.76818 
1 1 1  -17   -5    2 o   54.647   4.0079   39.717   5.6799   33.919   7.9108   45.885   8.1602   49.828   6.2144   58.341   5.4178 -8.512764 8.244475 
1 1 1  -17   -5    3 o  118.065   3.3964  183.748   10.472  187.368   14.926  180.240   14.696  118.657   4.8167  116.369   4.8359 2.287727 6.825383 
1 1 1  -17   -5    4 f   71.322   3.6287   67.319   6.7365   68.096   9.5787   66.559   9.4757   71.244   5.1838   70.430   5.1884 0.8142548 7.334255 
1 1 1  -17   -5    5 o   64.490   3.7030   55.118   6.2104   42.930   8.3588   70.137   9.2787   56.273   5.7694   72.380   4.9383 -16.10627 7.594252 
1 1 1  -17   -5    6 o   61.020   3.7476   49.404   5.9430   47.043   8.5606   51.599   8.2571   58.953   5.6288   61.938   5.1515 -2.984283 7.630271 
1 1 1  -17   -5    7 o   70.691   3.5742   66.193   6.5770   64.558   9.2736   67.848   9.3291   69.278   5.1628   71.071   5.0594 -1.792809 7.228572 
1 1 1  -17   -5    8 o   36.833   4.7881   18.398   4.4967   24.719   6.8657   13.649   5.9506   42.232   6.4279   30.906   7.4581 11.32575 9.845845 
1 1 1  -17   -5    9 o   46.863   4.1254   29.404   4.9973   26.263   7.1767   32.360   6.9627   43.467   6.5236   48.704   5.5745 -5.236797 8.580966 
1 1 1  -17   -5   10 o   49.314   3.9359   32.500   5.0266   30.725   7.1492   34.235   7.0688   47.264   5.9221   50.094   5.4935 -2.830235 8.077782 
1 1 1  -17   -5   11 o   65.551   3.6372   57.173   6.2021   55.615   8.6767   58.801   8.8686   64.016   5.2359   65.852   5.1993 -1.835381 7.378812 
1 1 1  -17   -5   12 o   22.701   6.1273   7.2995   3.7170   5.3867   5.2821   9.1760   5.2316   20.882   7.5472   25.303   7.4293 -4.421524 10.59036 
1 1 1  -17   -5   13 o   12.678   5.4815  -0.1731   3.3283   0.2382   4.4613  -0.6893   4.9981   14.947   6.4030   15.056   6.6097 -0.1088095 9.202568 
1 1 1  -17   -5   14 o   14.294   5.7435   1.5116   3.2783   1.8878   4.9668   1.2212   4.3638   17.003   6.9811   15.606   6.4883 1.396772 9.530637 
1 1 1  -17   -5   17 o   15.063   5.7657   2.4044   3.1691   1.8057   4.6524   2.9227   4.3286   16.284   6.7289   16.990   6.6733 -0.7058487 9.476835 
1 1 1  -17   -5   18 o   16.768   5.9906   3.6255   3.3176   1.5459   5.2873   4.9760   4.2608   16.720   7.0589   19.160   6.7949 -2.439810 9.797904 
1 1 1  -17   -5   19 o   26.654   5.1481   10.214   3.4537   8.7479   5.2076   11.365   4.6145   23.870   7.4981   27.477   6.5274 -3.607098 9.941264 
1 1 1  -17   -5   20 o   17.012   5.9168   3.9689   3.2200   7.3532   4.8508   1.3029   4.3053   21.968   7.2665   15.119   6.3756 6.849782 9.666909 
1 1 1  -17   -5   21 o   28.428   4.7706   11.624   3.4162   9.1392   5.0172   13.771   4.6646   23.907   7.3355   30.161   6.1309 -6.254702 9.560210 
1 1 1  -17   -5   22 o   9.1658   4.3564  -3.0326   2.8375  -6.5579   3.9063   0.9055   4.1286   9.5373   4.6692   14.312   6.1462 -4.775139 7.718593 
1 1 1  -17   -4    1 o   26.067   8.1293   9.3409   6.1337   12.205   6.9916  -0.2270   12.779   29.399   8.5763   24.460   10.658 4.938456 13.67999 
1 1 1  -17   -4    2 o   52.865   4.0986   37.172   5.6142   37.407   7.9689   36.940   7.9109   52.525   5.9123   52.193   5.9079 0.3316040 8.358116 
1 1 1  -17   -4    3 o   95.474   3.4421  120.099   8.5824  127.089   12.308  113.483   11.974   97.795   4.8191   92.228   4.9900 5.567070 6.937131 
1 1 1  -17   -4    4 o   67.773   3.6673   60.770   6.4667   61.945   9.0174   59.525   9.2787   68.013   5.1143   66.574   5.3829 1.438629 7.425090 
1 1 1  -17   -4    5 o   66.332   3.6240   58.218   6.2540   56.269   8.8776   60.138   8.8117   64.728   5.2982   67.005   5.0733 -2.277092 7.335481 
1 1 1  -17   -4    6 o   70.931   3.5707   66.548   6.5931   66.336   9.2905   66.763   9.3579   70.357   5.0907   70.577   5.1118 -0.2193985 7.214320 
1 1 1  -17   -4    7 o   40.974   4.3115   22.509   4.5442   25.723   6.6725   19.729   6.2059   43.317   6.0647   37.690   6.5423 5.627811 8.920894 
1 1 1  -17   -4    8 o   90.678   3.4412  108.553   8.1489  112.239   11.928  105.326   11.159   91.520   5.0096   88.726   4.8343 2.793427 6.961738 
1 1 1  -17   -4    9 o   23.434   6.4526   7.7102   4.0742   8.2541   6.2486   7.3079   5.3735   24.724   8.2506   23.277   7.6455 1.446465 11.24836 
1 1 1  -17   -4   10 o  114.900   3.3643  174.510   10.095  177.938   14.416  171.212   14.141  115.307   4.7874  113.107   4.7873 2.200279 6.770367 
1 1 1  -17   -4   11 o   48.278   4.1729   31.269   5.2095   35.828   7.5868   27.202   7.1659   51.105   5.7866   44.212   6.3919 6.893501 8.622155 
1 1 1  -17   -4   12 o   37.447   4.7598   19.110   4.5496   19.784   6.6996   18.534   6.1978   37.205   7.1551   36.117   6.8210 1.088139 9.885396 
1 1 1  -17   -4   13 o   18.295   6.2351   4.3413   3.5693   3.9882   5.2287   4.6494   4.8845   19.349   7.4060   19.730   7.2382 -0.3811398 10.35572 
1 1 1  -17   -4   14 o   13.672   5.7033   0.7646   3.3880   0.5158   4.9615   0.9819   4.6375   15.866   6.7734   15.793   6.6361 0.7319355E-01 9.482510 
1 1 1  -17   -4   17 f   14.069   5.8111   1.1729   3.4680   5.0146   5.2305  -1.8408   4.6327   19.966   7.4593   13.481   6.1075 6.485277 9.640673 
1 1 1  -17   -4   18 o   10.443   4.8468  -2.3636   3.1660  -4.5702   4.4211  -0.0410   4.5358   11.524   5.4656   14.520   6.3374 -2.996116 8.368700 
1 1 1  -17   -4   19 o   27.751   5.2428   11.088   3.6603   8.2298   5.3819   13.547   4.9928   23.248   7.6522   30.044   6.5484 -6.795769 10.07166 
1 1 1  -17   -4   20 o   50.258   5.3830   36.191   6.9553   36.191   6.9553   0.0000   0.0000   50.258   5.3830  ?   ?  0.000000 5.383043 
1 1 1  -17   -4   21 o   38.969   3.9095   21.062   3.9250   24.310   6.2227   18.916   5.0582   40.325   6.0996   35.869   5.5812 4.455494 8.267699 
1 1 1  -17   -4   22 o   13.264   5.4599   1.3521   3.0478   1.0358   4.4135   1.6405   4.2139   14.763   6.3475   15.045   6.3240 -0.2821293 8.960139 
1 1 1  -17   -4   23 o   15.866   7.2244  -0.8427   6.5853  -0.8427   6.5853   0.0000   0.0000   15.866   7.2244  ?   ?  0.000000 7.224354 
1 1 1  -17   -3    1 o   63.364   3.8203   53.164   6.2921   58.157   9.2208   48.813   8.6076   65.837   5.4108   60.243   5.5330 5.594273 7.738924 
1 1 1  -17   -3    2 o  103.671   4.9195  142.767   13.319   0.0000   0.0000  142.767   13.319  ?   ?   103.671   4.9195 0.000000 4.919505 
1 1 1  -17   -3    3 o   13.978   5.9512   0.1224   3.8114  -2.8412   5.3161   3.2571   5.4674   14.388   6.5282   19.244   7.5168 -4.855513 9.955930 
1 1 1  -17   -3    4 o   71.670   3.6604   67.898   6.8283   61.360   9.3899   75.236   9.9475   67.648   5.3590   75.033   5.1069 -7.385429 7.402647 
1 1 1  -17   -3    5 o   22.653   6.5454   7.0768   4.0900   8.5132   6.2256   5.9862   5.4249   25.202   8.2270   21.972   7.6777 3.230194 11.25307 
1 1 1  -17   -3    6 f   75.430   3.5637   75.035   7.0200   73.040   9.7913   77.145   10.070   73.873   5.1066   75.929   5.1082 -2.055710 7.222974 
1 1 1  -17   -3    7 o   64.814   3.8874   55.732   6.5495   55.013   9.3310   56.430   9.1954   63.837   5.6556   64.719   5.4924 -0.8822746 7.883674 
1 1 1  -17   -3    8 o   63.975   3.7793   54.304   6.2861   51.949   8.8685   56.682   8.9115   62.007   5.5349   64.875   5.3063 -2.868877 7.667574 
1 1 1  -17   -3    9 o   64.476   3.7723   55.214   6.3241   50.226   8.6939   60.818   9.2162   60.895   5.5271   67.145   5.2989 -6.250580 7.656879 
1 1 1  -17   -3   10 o   67.828   3.6985   61.119   6.5266   62.187   9.4041   60.126   9.0652   67.794   5.3553   66.702   5.2465 1.092682 7.496955 
1 1 1  -17   -3   11 o   14.944   6.0987   1.3260   3.7619  -1.8341   5.7213   3.7327   4.9929   15.475   6.9172   18.975   7.2433 -3.499747 10.01559 
1 1 1  -17   -3   12 o   25.359   6.0229   9.1084   3.9295   7.2775   5.6383   10.838   5.4793   23.202   7.8368   27.396   7.4582 -4.193653 10.81855 
1 1 1  -17   -3   13 o   30.840   5.4042   13.249   4.1940   14.101   5.8482   12.346   6.0177   31.171   7.3107   29.044   7.7783 2.127148 10.67462 
1 1 1  -17   -3   14 o   32.760   4.9255   14.811   4.0835   19.810   6.1928   10.965   5.4317   37.287   6.6013   27.378   7.4142 9.908875 9.927132 
1 1 1  -17   -3   15 o   47.364   4.0430   30.299   4.9530   27.572   6.9544   33.107   7.0560   44.200   6.1949   48.789   5.6419 -4.588898 8.379024 
1 1 1  -17   -3   18 o   14.801   5.9087   1.9426   3.4450   1.4306   5.0146   2.4003   4.7409   16.313   6.8801   16.835   6.8556 -0.5216064 9.712584 
1 1 1  -17   -3   19 o   58.165   3.5363   45.846   5.3461   47.875   7.6829   43.941   7.4438   58.329   5.0948   55.811   5.1658 2.518314 7.255464 
1 1 1  -17   -3   20 o   21.039   5.8833   6.6049   3.3587   6.8712   4.9886   6.3841   4.5426   21.404   7.3691   20.728   7.0341 0.6756020 10.18736 
1 1 1  -17   -3   21 o   33.034   4.6022   15.534   3.8624   21.745   5.8009   10.589   5.1767   38.146   6.0229   25.639   7.3511 12.50727 9.503365 
1 1 1  -17   -3   22 o   16.970   5.7726   4.1657   3.0594   4.1123   4.3850   4.2163   4.2706   17.622   6.7734   17.667   6.7096 -0.4437447E-01 9.534025 
1 1 1  -17   -3   23 o   20.195   5.7733   6.2736   3.1975   13.759   4.6218  -0.5987   4.4284   29.811   6.1410   13.472   6.0490 16.33918 8.619875 
1 1 1  -17   -2    1 o   63.312   3.9059   53.089   6.4264   52.705   9.2136   53.452   8.9680   62.590   5.6993   63.098   5.4972 -0.5089607 7.918419 
1 1 1  -17   -2    2 o   41.653   7.1485   24.040   7.4959   24.040   7.4959   0.0000   0.0000   41.653   7.1485  ?   ?  0.000000 7.148513 
1 1 1  -17   -2    3 o   91.906   3.5657  111.267   8.5581  103.919   11.792  119.444   12.440   88.264   5.1381   94.681   5.0492 -6.416855 7.203808 
1 1 1  -17   -2    4 o   21.828   6.8462   6.3970   4.3432   8.9465   6.2679   4.0421   6.0239   25.728   8.2427   20.573   7.9306 5.155090 11.43834 
1 1 1  -17   -2    5 o  100.158   3.4226  132.109   8.9524  131.531   12.590  132.699   12.732   99.517   4.8444   99.947   4.8780 -0.4291916 6.874825 
1 1 1  -17   -2    6 o   54.009   4.1613   38.810   5.8242   37.317   8.2545   40.290   8.2189   52.383   6.1511   54.550   5.8612 -2.167187 8.496471 
1 1 1  -17   -2    7 o   61.065   3.9195   49.492   6.2175   55.749   9.0116   43.808   8.5894   64.371   5.4108   56.858   5.8691 7.513466 7.982717 
1 1 1  -17   -2    8 o   57.683   3.9441   44.232   5.9059   43.932   8.2637   44.546   8.4437   56.970   5.6279   57.339   5.7149 -0.3691292 8.020831 
1 1 1  -17   -2    9 o   29.337   6.0241   12.017   4.4608   4.6437   6.0138   21.035   6.6513   20.964   7.9620   38.789   6.8147 -17.82483 10.48015 
1 1 1  -17   -2   10 o   33.070   5.4170   15.066   4.5163   20.852   6.8264   10.561   6.0228   38.446   7.0591   27.214   7.9659 11.23236 10.64359 
1 1 1  -17   -2   11 o   22.364   6.6584   6.9870   4.1782   9.8151   6.1933   4.6248   5.6603   26.304   8.1631   20.502   7.7393 5.802431 11.24869 
1 1 1  -17   -2   12 o   34.477   5.0704   16.326   4.4289   13.698   6.1201   19.215   6.4174   30.706   7.6579   36.757   6.9398 -6.050446 10.33460 
1 1 1  -17   -2   13 o   81.994   3.4842   89.257   7.4606   89.908   10.626   88.624   10.477   81.436   5.0210   80.871   4.9852 0.5645142 7.075489 
1 1 1  -17   -2   14 o   21.366   6.3821   6.4470   3.8340   9.2959   5.6838   4.0684   5.1935   25.344   7.8127   19.324   7.3847 6.019859 10.75049 
1 1 1  -17   -2   15 o   33.738   5.2924   15.886   4.5096   11.595   6.2749   20.469   6.4855   27.859   8.1241   37.661   6.8463 -9.801846 10.62420 
1 1 1  -17   -2   16 o   34.000   5.0691   16.141   4.3633   12.575   6.0955   19.888   6.2487   28.813   7.8757   36.991   6.7158 -8.178486 10.35028 
1 1 1  -17   -2   20 o   25.501   5.6863   9.6469   3.6903   9.8620   5.4819   9.4687   4.9905   24.887   7.6729   24.551   7.2694 0.3362122 10.56964 
1 1 1  -17   -2   21 o   16.007   5.9001   3.3402   3.2509   4.7874   4.5995   1.8956   4.5954   18.634   6.9884   15.793   6.6195 2.840487 9.625748 
1 1 1  -17   -2   22 o   14.032   5.5887   2.0109   3.0754   1.4072   4.4423   2.5667   4.2618   15.057   6.4181   15.909   6.4917 -0.8520756 9.128741 
1 1 1  -17   -2   23 o   23.277   5.5255   8.2676   3.3086   7.1682   4.6091   9.4363   4.7523   21.083   7.0858   23.925   7.0961 -2.841978 10.02808 
1 1 1  -17   -1    1 o  106.012   3.5333  147.997   9.7820  163.344   14.492  135.151   13.258  110.905   5.0036  100.871   5.0330 10.03404 7.096916 
1 1 1  -17   -1    2 o   67.894   3.8098   60.968   6.7278   62.044   9.5953   59.928   9.4358   68.045   5.4453   66.866   5.4510 1.179466 7.704810 
1 1 1  -17   -1    3 o   43.285   6.6408   25.727   7.2671   0.0000   0.0000   25.727   7.2671  ?   ?    43.285   6.6408 0.000000 6.640845 
1 1 1  -17   -1    4 o   55.359   4.1271   40.710   5.9237   34.093   8.2101   47.894   8.5554   50.003   6.4367   59.681   5.5529 -9.678379 8.500895 
1 1 1  -17   -1    5 o   60.331   3.9649   48.268   6.2121   44.317   8.4860   52.830   9.1185   57.310   5.7474   62.656   5.6329 -5.345768 8.047490 
1 1 1  -17   -1    6 o   74.040   3.6882   72.319   7.1314   68.180   9.8574   76.864   10.330   71.309   5.3318   75.765   5.2531 -4.456223 7.484869 
1 1 1  -17   -1    7 o   39.500   4.9624   21.082   5.0060   17.312   6.9333   25.188   7.2355   34.935   7.7972   42.693   6.7111 -7.758068 10.28759 
1 1 1  -17   -1    8 o   26.216   6.5590   9.6622   4.4794   5.9841   6.2323   13.593   6.4427   22.491   8.1874   30.854   7.9473 -8.362349 11.41024 
1 1 1  -17   -1    9 o   72.114   3.7764   69.011   7.0872   64.254   9.8751   74.063   10.177   68.945   5.5311   74.154   5.2901 -5.208672 7.653639 
1 1 1  -17   -1   10 o   26.708   6.3529   10.079   4.3665   12.035   6.4053   8.3804   5.9682   28.910   8.1390   24.708   8.0546 4.201864 11.45077 
1 1 1  -17   -1   11 o   35.910   4.8885   17.595   4.4653   16.553   6.3532   18.613   6.2773   33.965   7.3740   36.252   6.8822 -2.287376 10.08665 
1 1 1  -17   -1   12 o   42.593   4.4778   24.537   4.9062   35.766   7.6410   16.661   6.3996   50.949   5.8488   33.973   7.4208 16.97580 9.448606 
1 1 1  -17   -1   13 o   79.540   3.5987   84.115   7.4754   85.314   10.509   82.887   10.635   79.246   5.1052   78.020   5.2503 1.225891 7.323195 
1 1 1  -17   -1   14 o   62.564   3.7877   52.425   6.1594   52.674   8.7442   52.180   8.6776   61.887   5.4666   61.604   5.4501 0.2831192 7.719245 
1 1 1  -17   -1   15 o   19.261   6.5566   4.9641   3.9469   1.7107   5.3552   8.8328   5.8397   17.253   7.1815   24.672   7.9617 -7.418947 10.72201 
1 1 1  -17   -1   16 o   79.673   3.5061   84.934   7.2952   84.148   10.040   85.814   10.618   78.250   4.9383   78.822   5.1874 -0.5720062 7.162099 
1 1 1  -17   -1   17 o   61.677   3.7185   51.399   5.9614   47.360   8.4407   55.418   8.4208   57.945   5.6498   63.097   5.1554 -5.152153 7.648405 
1 1 1  -17   -1   18 o   27.713   5.3707   11.064   3.7466   15.006   5.7700   8.1906   4.9263   31.369   7.1962   23.285   7.2893 8.084429 10.24306 
1 1 1  -17   -1   19 o   27.999   7.8934   12.507   6.0203   3.5700   8.6143   21.039   8.4170   20.801   8.9036   35.533   9.0467 -14.73244 12.69322 
1 1 1  -17   -1   23 o   10.214   4.6843  -1.4028   2.8340  -1.1192   4.0803  -1.6670   3.9391   12.563   5.7073   11.984   5.5058 0.5783520 7.930136 
1 1 1  -17    0    1 o  100.167   3.6074  132.174   9.4364  133.059   13.247  131.262   13.445   99.944   5.0922   99.220   5.2071 0.7235336 7.283209 
1 1 1  -17    0    2 o   52.465   4.3603   36.649   5.9201   36.628   8.1680   36.672   8.5926   51.968   6.1369   51.890   6.4823 0.7776260E-01 8.926450 
1 1 1  -17    0    3 o   74.682   5.4338   74.678   10.525   74.678   10.525   0.0000   0.0000   74.682   5.4338  ?   ?  0.000000 5.433785 
1 1 1  -17    0    4 o   67.774   3.8503   60.796   6.7867   66.368   9.7870   55.635   9.4191   70.388   5.3646   64.316   5.6657 6.071823 7.802515 
1 1 1  -17    0    5 f   36.252   5.2236   17.839   4.8026   21.184   7.3701   15.370   6.3314   38.885   7.5297   33.018   7.5120 5.867199 10.63604 
1 1 1  -17    0    6 o   48.976   4.3475   32.014   5.5027   38.342   8.0503   26.464   7.5388   53.183   5.8954   43.782   6.8152 9.400688 9.011242 
1 1 1  -17    0    7 o  102.999   3.5066  139.924   9.4320  134.362   13.110  145.893   13.580  100.413   4.9994  104.646   4.9693 -4.232590 7.048934 
1 1 1  -17    0    8 o  121.869   3.4894  196.034   11.106  205.707   16.076  187.204   15.360  124.163   4.9578  118.444   4.9657 5.719818 7.016939 
1 1 1  -17    0    9 o   47.427   4.3740   30.159   5.3564   35.570   7.6480   24.950   7.5042   51.047   5.8421   42.207   7.0574 8.840885 9.161717 
1 1 1  -17    0   10 o   53.771   4.0838   38.649   5.6918   42.567   8.1946   34.998   7.9117   55.857   5.6974   50.423   6.1347 5.434235 8.372333 
1 1 1  -17    0   11 o   35.894   5.0816   17.652   4.6303   10.264   6.1696   27.181   7.0066   26.765   8.1188   44.232   6.2390 -17.46638 10.23910 
1 1 1  -17    0   12 o   57.400   3.9759   44.111   5.9232   39.269   8.0176   49.930   8.7887   53.378   5.8473   60.357   5.6411 -6.979450 8.124890 
1 1 1  -17    0   13 o   34.185   5.2429   16.185   4.5313   20.379   6.6001   12.446   6.2322   37.716   6.9572   29.057   7.9723 8.659294 10.58111 
1 1 1  -17    0   14 o   41.214   4.5091   23.149   4.7741   24.853   6.7728   21.466   6.7307   41.887   6.3942   38.617   6.9286 3.269943 9.428213 
1 1 1  -17    0   15 o   25.864   6.3654   9.7143   4.2703   3.6930   5.5345   18.573   6.7129   19.133   7.5359   35.428   7.4898 -16.29530 10.62485 
1 1 1  -17    0   16 o   57.206   3.9735   44.337   5.8994   38.284   7.9108   51.919   8.8547   52.001   5.9314   60.853   5.6359 -8.851765 8.181961 
1 1 1  -17    0   17 f   25.149   5.9771   9.2702   3.8677   8.1056   5.7597   10.227   5.2196   23.395   7.9207   25.927   7.3640 -2.531975 10.81505 
1 1 1  -17    0   18 o   18.535   6.2698   4.8169   3.6089   2.5640   5.5706   6.4463   4.7376   17.746   7.3504   21.053   7.1833 -3.306398 10.27760 
1 1 1  -17    0   19 o   43.397   6.5887   28.154   7.2325   28.154   7.2325   0.0000   0.0000   43.397   6.5887  ?   ?  0.000000 6.588719 
1 1 1  -17    0   20 o   24.798   5.7299   9.2115   3.6361   20.836   5.8331   1.8240   4.6501   37.270   6.2117   15.871   6.6558 21.39894 9.104081 
1 1 1  -17    0   21 o   49.397   3.7317   33.753   4.7785   37.414   7.1555   30.806   6.4197   50.410   5.5259   45.747   5.4827 4.662827 7.784379 
1 1 1  -17    0   22 o   11.798   5.2088  -0.1991   3.1449   2.1574   4.7471  -2.0424   4.1985   15.909   6.7009   12.174   5.6258 3.734645 8.749410 
1 1 1  -17    0   23 o   15.068   7.1091  -3.6660   7.2967  -3.6660   7.2967   0.0000   0.0000   15.068   7.1091  ?   ?  0.000000 7.109101 
1 1 1  -17    1    1 o  112.776   3.6096  167.579   10.631  160.184   14.523  176.117   15.605  109.783   5.0654  115.062   5.1931 -5.278946 7.254389 
1 1 1  -17    1    2 o   72.734   3.8488   69.981   7.2846   80.033   10.471   60.552   10.141   77.394   5.2109   67.065   5.8489 10.32922 7.833423 
1 1 1  -17    1    3 o   68.085   3.9118   61.381   6.9263   59.168   9.8190   63.572   9.7716   66.320   5.7254   68.842   5.4806 -2.522522 7.925770 
1 1 1  -17    1    4 f   14.653   6.4575  -1.1581   4.8116  -5.9422   8.2390   1.3181   5.9274   17.056   7.8814   18.145   7.5542 -1.088779 10.91706 
1 1 1  -17    1    5 o  117.792   3.5488  182.904   10.917  186.287   15.563  179.628   15.317  118.309   5.0371  116.170   5.0488 2.138824 7.131816 
1 1 1  -17    1    6 o   47.032   4.5921   29.633   5.5683   30.011   8.1073   29.297   7.6611   46.633   6.8623   46.178   6.5352 0.4544754 9.476311 
1 1 1  -17    1    7 o  121.460   3.4932  194.646   11.080  186.587   15.368  203.370   15.990  118.291   4.9747  123.505   4.9576 -5.214058 7.023220 
1 1 1  -17    1    8 o  123.459   3.5272  201.329   11.372  197.121   15.679  206.002   16.521  121.495   4.9414  124.114   5.0970 -2.618843 7.099080 
1 1 1  -17    1    9 f   58.269   4.0000   45.264   6.0500   48.059   8.4921   42.383   8.6213   59.508   5.5276   55.653   6.0282 3.854500 8.178817 
1 1 1  -17    1   10 o  104.108   3.5522  143.565   9.6576  138.727   13.401  148.791   13.930  101.605   5.0506  105.214   5.0697 -3.609642 7.156095 
1 1 1  -17    1   11 o   45.137   4.4334   27.498   5.1585   33.378   7.5649   22.387   7.0525   49.142   6.0205   39.695   7.0620 9.447304 9.280056 
1 1 1  -17    1   12 o   15.380   6.1801   1.7580   3.7956   2.2415   5.2954   1.2470   5.4432   17.794   7.2457   17.150   7.1970 0.6439800 10.21257 
1 1 1  -17    1   13 o   9.3118   4.5162  -5.5150   3.4208  -3.2246   4.6866  -8.1266   5.0045   12.895   5.9538   11.154   5.4216 1.741694 8.052421 
1 1 1  -17    1   14 o   24.621   6.5081   8.7830   4.2480   4.2732   5.8476   13.822   6.1814   20.012   7.7856   30.461   7.7513 -10.44950 10.98633 
1 1 1  -17    1   15 o   37.099   5.1524   19.179   4.8571   16.717   6.7253   21.863   7.0222   33.299   7.8600   38.569   7.2376 -5.269718 10.68472 
1 1 1  -17    1   16 o   29.303   6.1498   12.517   4.5562   13.378   6.6146   11.739   6.2850   29.329   8.2757   27.580   8.1559 1.749741 11.61919 
1 1 1  -17    1   17 o   28.403   6.1020   11.865   4.3913   13.033   6.4670   10.866   5.9817   28.733   8.2093   26.413   7.9903 2.320650 11.45585 
1 1 1  -17    1   18 o   13.447   5.7122   0.6534   3.4971   1.5627   5.4209   0.0052   4.5768   16.731   7.1096   14.500   6.3463 2.230757 9.530087 
1 1 1  -17    1   19 o   26.430   5.7095   10.354   3.8257   15.236   6.0909   7.1731   4.9164   30.951   7.5928   21.718   7.3181 9.233393 10.54541 
1 1 1  -17    1   20 o   28.355   5.4056   11.872   3.8567   10.083   5.6587   13.423   5.2704   24.780   7.8207   29.116   7.0144 -4.336369 10.50546 
1 1 1  -17    1   21 f   32.067   4.9469   15.009   4.0095   20.519   6.1457   10.926   5.2905   36.067   6.7736   25.613   7.4570 10.45364 10.07413 
1 1 1  -17    1   22 f   16.371   5.9851   3.7597   3.3356  -1.3343   4.7727   8.6235   4.6636   13.379   6.1145   22.802   7.0849 -9.423006 9.358559 
1 1 1  -17    2    1 o   90.299   3.6815  107.516   8.6816  106.692   12.149  108.375   12.410   89.368   5.2283   90.044   5.3009 -0.6759491 7.445457 
1 1 1  -17    2    2 o   33.312   5.9961   15.288   5.0245   15.149   7.0224   15.434   7.1921   32.648   8.2368   32.933   8.3505 -0.2856560 11.72926 
1 1 1  -17    2    3 o   21.042   6.9406   5.7731   4.4266   6.8713   6.2445   4.6639   6.2759   23.484   8.2356   21.368   8.1292 2.115971 11.57193 
1 1 1  -17    2    4 o   44.588   6.6435   27.357   7.4997   36.528   12.997   22.778   9.1828   50.151   10.269   39.826   9.0363 10.32510 13.67871 
1 1 1  -17    2    5 o  123.804   3.5452  202.148   11.462  212.364   16.569  192.772   15.873  126.263   5.0250  120.284   5.0531 5.978554 7.126343 
1 1 1  -17    2    6 o   14.042   6.1600  -0.8522   4.3337  -8.5507   6.2547   6.2559   6.0102   13.141   6.3058   22.617   8.0649 -9.476310 10.23748 
1 1 1  -17    2    7 o   61.829   3.9923   50.842   6.4119   49.160   8.8953   52.661   9.2508   60.219   5.7252   62.335   5.7474 -2.115398 8.112343 
1 1 1  -17    2    8 o   78.894   3.7095   82.388   7.6428   82.250   10.430   82.549   11.231   78.189   5.1367   78.146   5.5391 0.4310608E-01 7.554261 
1 1 1  -17    2    9 o   13.184   5.8305  -1.0225   3.9569  -0.6892   5.6115  -1.3521   5.5804   16.076   7.0318   15.590   6.9081 0.4852877 9.857364 
1 1 1  -17    2   10 o   59.142   4.0110   46.766   6.1584   52.766   8.8306   41.084   8.5928   62.225   5.4905   54.563   6.1368 7.661766 8.234412 
1 1 1  -17    2   11 o  108.608   3.5238  156.557   9.9947  156.192   13.820  156.957   14.472  107.661   4.9152  107.767   5.1422 -0.1057816 7.113498 
1 1 1  -17    2   12 o   21.685   6.5850   6.6218   4.0571   8.5328   5.7948   4.7844   5.6821   24.523   7.9328   20.489   7.7494 4.034731 11.08970 
1 1 1  -17    2   13 o   21.541   6.7149   6.5396   4.1854   6.1980   5.9727   6.8692   5.8668   22.004   8.0143   22.631   7.9790 -0.6265926 11.30899 
1 1 1  -17    2   14 o   68.154   3.7376   62.354   6.6270   56.075   9.2198   69.066   9.5319   63.542   5.6138   70.863   5.1867 -7.321331 7.643063 
1 1 1  -17    2   15 o   30.815   5.7504   13.587   4.4574   8.1732   6.0000   20.255   6.6587   23.741   8.0840   37.017   7.1468 -13.27581 10.79018 
1 1 1  -17    2   16 o   49.543   4.2014   33.591   5.3846   30.224   7.5702   37.039   7.6606   45.536   6.5548   50.981   5.8605 -5.445087 8.792615 
1 1 1  -17    2   17 o   57.053   3.7588   44.276   5.5691   47.517   8.4148   41.751   7.4289   57.700   5.6571   54.340   5.3025 3.360310 7.753624 
1 1 1  -17    2   18 o   15.504   6.0723   2.5514   3.5754   1.7535   5.9125   3.0114   4.4891   17.303   7.3906   16.939   6.7503 0.3636456 10.00937 
1 1 1  -17    2   19 o   53.104   3.7656   38.734   5.1883   47.050   7.9460   32.554   6.8501   57.132   5.3893   47.229   5.6670 9.903683 7.820481 
1 1 1  -17    2   20 o   42.212   6.1665   26.991   6.5973   26.991   6.5973   0.0000   0.0000   42.212   6.1665  ?   ?  0.000000 6.166532 
1 1 1  -17    2   21 o   18.664   6.1104   5.3438   3.4333   4.7372   5.3331   5.7731   4.4867   18.604   7.3753   19.360   6.9613 -0.7564888 10.14173 
1 1 1  -17    2   22 o   11.346   5.0528  -0.4070   3.0227  -0.4546   4.2798  -0.3596   4.2697   13.241   5.9459   13.295   5.9566 -0.5393791E-01 8.416378 
1 1 1  -17    3    1 o   58.817   4.1896   46.004   6.3933   54.888   9.3281   38.134   8.7798   63.822   5.6552   52.832   6.5007 10.99064 8.616281 
1 1 1  -17    3    2 o   44.636   4.9789   26.824   5.7049   32.559   8.2431   21.552   7.9035   48.702   6.6553   39.026   8.0229 9.676140 10.42403 
1 1 1  -17    3    3 o   58.390   4.2764   45.394   6.4755   51.494   9.3907   39.862   8.9414   61.694   5.9005   54.019   6.4668 7.675957 8.754114 
1 1 1  -17    3    4 o   23.352   8.2519   6.7783   6.2784   6.2778   6.9515   8.9937   14.625   23.353   8.6240   30.366   12.156 -7.013035 14.90460 
1 1 1  -17    3    5 o   96.362   3.6132  122.612   9.0926  111.133   12.312  136.384   13.486   91.063   5.1987  100.939   5.1329 -9.876167 7.305704 
1 1 1  -17    3    6 o   66.373   3.9930   58.567   6.8890   59.589   9.7194   57.536   9.7659   66.364   5.6622   65.147   5.8008 1.216599 8.106179 
1 1 1  -17    3    7 o   94.119   3.6096  117.164   8.8722  107.866   11.931  128.668   13.270   89.595   5.1203   97.828   5.2130 -8.232643 7.307082 
1 1 1  -17    3    8 o   21.049   6.9856   5.8844   4.4816   8.3594   6.2280   3.2265   6.4540   24.765   8.2357   20.068   8.0606 4.696226 11.52389 
1 1 1  -17    3    9 o   53.855   4.2667   38.923   5.9517   40.859   8.3381   36.912   8.4982   54.511   5.9540   51.558   6.4529 2.953217 8.780075 
1 1 1  -17    3   10 o  103.378   3.5600  141.857   9.6112  140.477   13.454  143.294   13.735  102.038   5.0488  103.018   5.1053 -0.9806671 7.180161 
1 1 1  -17    3   11 o   66.874   3.8134   59.792   6.6322   55.499   9.1179   64.616   9.6648   63.599   5.5452   68.722   5.4294 -5.123413 7.760673 
1 1 1  -17    3   12 o   51.400   4.2673   35.707   5.6763   36.825   8.2215   34.689   7.8466   51.231   6.2762   49.763   6.1702 1.468292 8.801260 
1 1 1  -17    3   13 o   20.080   6.8108   5.4591   4.2587  -1.3650   5.7283   13.892   6.3678   15.544   6.9366   30.429   7.9322 -14.88430 10.53736 
1 1 1  -17    3   14 o   57.458   3.9572   44.617   5.9016   41.804   8.3264   47.456   8.3660   54.473   5.9498   58.333   5.5590 -3.860191 8.142618 
1 1 1  -17    3   15 o   34.715   5.3229   17.049   4.6717   14.065   6.5325   20.172   6.6837   30.087   8.1238   36.729   7.2254 -6.642784 10.87209 
1 1 1  -17    3   16 o   45.337   4.4676   28.431   5.2209   30.590   7.8847   26.745   6.9672   45.429   6.8597   42.729   6.4440 2.699886 9.411702 
1 1 1  -17    3   17 o   18.526   6.4125   4.8045   3.7799   4.3862   6.2694   5.0434   4.7379   19.719   7.9360   19.327   7.1230 0.3919067 10.66382 
1 1 1  -17    3   18 f   42.833   4.2700   25.566   4.7127   26.589   7.4379   24.879   6.0915   41.544   7.1114   41.184   5.8263 0.3595467 9.193398 
1 1 1  -17    3   19 o   23.522   6.2062   8.5268   3.8676   3.3497   5.7422   12.826   5.2326   18.056   7.4694   28.360   7.0854 -10.30433 10.29539 
1 1 1  -17    3   20 o   29.587   5.2773   13.017   3.9281   10.754   5.6817   15.089   5.4367   25.114   7.8228   30.594   6.9613 -5.480700 10.47169 
1 1 1  -17    3   21 o   19.949   6.1516   6.2930   3.5234   5.7383   5.0655   6.8131   4.9042   19.316   7.3142   20.455   7.2861 -1.139284 10.32402 
1 1 1  -17    3   22 o   12.172   5.3181   0.2424   3.2010  -1.4407   4.5609   1.8764   4.4938   12.917   5.9306   15.206   6.4678 -2.289498 8.775167 
1 1 1  -17    4    1 o   47.820   4.6748   30.676   5.7634   33.999   8.5422   27.900   7.8084   49.687   6.7584   44.892   6.8797 4.795647 9.644023 
1 1 1  -17    4    2 o   31.602   6.0796   13.862   4.8352   17.720   7.0391   10.415   6.6533   35.303   7.8392   27.331   8.4574 7.971611 11.53174 
1 1 1  -17    4    3 o   70.664   3.9762   66.296   7.3079   53.084   9.6369   84.175   11.211   62.542   5.9729   79.099   5.4605 -16.55770 8.092715 
1 1 1  -17    4    4 o   86.114   3.7699   98.074   8.4781   97.381   11.946   98.778   12.034   85.085   5.4045   85.695   5.4048 -0.6108856 7.643296 
1 1 1  -17    4    5 o   70.711   5.4389   67.485   9.9666   0.0000   0.0000   67.485   9.9666  ?   ?    70.711   5.4389 0.000000 5.438876 
1 1 1  -17    4    6 o  105.956   3.6289  148.563   10.042  142.466   13.811  155.401   14.626  103.079   5.1305  107.616   5.2041 -4.536980 7.307857 
1 1 1  -17    4    7 o   76.278   3.7812   77.176   7.5322   77.391   10.658   76.961   10.647   75.584   5.4355   75.369   5.4459 0.2159042 7.694297 
1 1 1  -17    4    8 o   70.376   3.8857   66.040   7.1139   72.620   10.169   59.733   9.9556   73.141   5.3611   66.067   5.8299 7.073074 7.920178 
1 1 1  -17    4    9 o   93.599   3.5691  116.307   8.7242  122.035   12.436  110.756   12.242   94.989   5.0310   90.368   5.2096 4.621078 7.242290 
1 1 1  -17    4   10 o   29.162   6.5072   12.182   4.8299   10.233   6.8482   14.112   6.8130   26.641   8.6244   30.845   8.2828 -4.204447 11.95765 
1 1 1  -17    4   11 o   20.610   6.7793   5.8182   4.2244   5.7368   6.2529   5.8865   5.7297   21.773   8.1516   21.564   7.8503 0.2090054 11.31703 
1 1 1  -17    4   12 o   36.101   5.3789   18.184   4.9163   15.936   6.9459   20.441   6.9595   32.527   8.1839   37.345   7.3975 -4.818493 11.03179 
1 1 1  -17    4   13 o   64.123   3.9242   55.458   6.5398   57.382   9.4456   53.686   9.0635   64.123   5.7000   62.041   5.6562 2.081490 8.030074 
1 1 1  -17    4   14 o   20.097   6.8199   5.6184   4.2701   4.4134   5.6973   7.1629   6.4502   19.731   7.6827   22.790   8.3243 -3.058893 11.32770 
1 1 1  -17    4   15 o   18.807   6.8097   4.6643   4.3029  -3.5005   5.7519   15.040   6.4842   14.116   6.5448   31.021   7.9633 -16.90530 10.30775 
1 1 1  -17    4   16 o   23.711   6.4807   8.4863   4.1275   10.403   6.4313   7.1442   5.3822   25.580   8.3624   21.965   7.6491 3.614149 11.33305 
1 1 1  -17    4   17 o   19.615   6.4167   5.6772   3.7865   2.5569   6.3498   7.3990   4.7170   18.218   7.7159   21.970   7.1606 -3.751560 10.52665 
1 1 1  -17    4   18 o   9.4463   4.5573  -4.5865   3.3701  -6.4301   5.1639  -3.2187   4.4480   11.685   5.6383   12.068   5.6483 -0.3831577 7.980837 
1 1 1  -17    4   19 o   46.433   3.8224   29.964   4.5938   28.106   6.5584   31.753   6.4366   43.173   5.9772   46.464   5.4056 -3.290337 8.059012 
1 1 1  -17    4   20 o   13.808   5.6961   1.6343   3.3261   8.1635   5.0001  -3.5482   4.4548   22.100   7.3804   11.694   5.5286 10.40599 9.221495 
1 1 1  -17    4   21 o   16.029   5.8631   3.6482   3.2015   3.1086   4.4523   4.2259   4.6068   16.282   6.6385   17.473   6.8776 -1.191757 9.558846 
1 1 1  -17    5    1 o   53.298   4.5726   38.074   6.3029   43.125   9.0877   33.391   8.7494   56.127   6.3092   49.027   7.0352 7.100784 9.449894 
1 1 1  -17    5    2 o   32.288   6.1634   14.524   5.0075   17.672   7.6101   12.120   6.6499   34.983   8.4294   29.113   8.3268 5.870375 11.84866 
1 1 1  -17    5    3 f   44.283   5.0537   26.553   5.7397   25.003   7.9574   28.233   8.2868   42.081   7.5167   44.852   7.3278 -2.771481 10.49746 
1 1 1  -17    5    4 o   67.254   4.0662   60.262   7.1080   57.157   9.6761   63.902   10.476   64.839   5.7748   68.521   5.9123 -3.681480 8.264577 
1 1 1  -17    5    5 o   90.971   5.3668  111.764   12.694  111.764   12.694   0.0000   0.0000   90.971   5.3668  ?   ?  0.000000 5.366756 
1 1 1  -17    5    6 o   32.365   6.3029   14.736   5.1357   16.236   7.3885   13.333   7.1437   33.287   8.4767   30.218   8.6262 3.068323 12.09400 
1 1 1  -17    5    7 f   50.441   4.6485   34.381   6.0545   34.233   8.6065   34.526   8.5188   49.389   6.8577   49.659   6.7432 -0.2697945 9.617641 
1 1 1  -17    5    8 o   30.729   6.3426   13.410   4.9211   16.368   6.9106   10.367   7.0095   33.385   8.0254   26.890   8.7273 6.494663 11.85632 
1 1 1  -17    5    9 o   62.823   4.0135   52.934   6.5504   48.155   9.0397   58.218   9.5051   58.984   5.9498   65.076   5.6490 -6.092308 8.204368 
1 1 1  -17    5   10 o   52.162   4.2874   36.781   5.7887   34.593   8.2802   38.871   8.0957   49.472   6.5716   52.816   5.9745 -3.343708 8.881473 
1 1 1  -17    5   11 o   28.032   6.3402   11.346   4.5328   12.897   6.4860   9.8652   6.3372   29.289   8.1705   25.914   8.2867 3.374794 11.63730 
1 1 1  -17    5   12 o   22.413   8.3672   6.4723   6.5790   6.4723   6.5790   0.0000   0.0000   22.413   8.3672  ?   ?  0.000000 8.367240 
1 1 1  -17    5   13 o   46.144   4.5939   29.302   5.4624   24.132   7.6828   34.587   7.7678   40.116   7.6119   49.207   6.1811 -9.090832 9.805459 
1 1 1  -17    5   14 o   21.051   6.9212   6.4253   4.4032   6.9151   6.2619   5.9462   6.1927   22.265   8.1913   21.315   8.0833 0.9501171 11.50818 
1 1 1  -17    5   15 o   59.263   3.8744   47.927   5.9633   52.491   8.8748   44.170   8.0520   60.584   5.6754   55.586   5.6242 4.997509 7.990123 
1 1 1  -17    5   16 o   34.979   4.9466   17.435   4.3926   15.404   6.6949   18.969   5.8206   30.725   8.1935   35.488   6.5209 -4.762640 10.47162 
1 1 1  -17    5   17 o   13.913   5.8955   0.9605   3.7101   2.1420   5.6921   0.0877   4.8921   17.177   7.2919   14.791   6.5151 2.386724 9.778481 
1 1 1  -17    5   18 o   9.3615   4.5130  -4.3615   3.2906  -8.0034   4.7987  -1.1288   4.5210   10.478   5.1391   13.336   6.0385 -2.858242 7.929254 
1 1 1  -17    5   19 o   13.844   5.7327   1.5733   3.3874   0.5489   4.9067   2.5061   4.6823   14.803   6.5225   16.113   6.7118 -1.310047 9.358987 
1 1 1  -17    5   20 o   11.574   5.2212  -0.7554   3.3441   2.2581   4.6744  -3.9146   4.7860   15.707   6.6344   11.917   5.6621 3.790222 8.722095 
1 1 1  -17    5   21 o   15.448   5.8259   3.2730   3.2057   5.3379   4.5077   1.1602   4.5598   18.476   6.9204   14.610   6.3661 3.865778 9.403134 
1 1 1  -17    6    1 o   58.225   4.4090   45.422   6.6544   43.576   9.3040   47.356   9.5214   56.220   6.4539   58.699   6.3103 -2.478863 9.026262 
1 1 1  -17    6    2 o   15.284   6.4745   0.4947   4.4721   3.8887   6.6974  -2.2362   6.0076   20.858   8.2662   15.677   7.0418 5.181443 10.85897 
1 1 1  -17    6    3 o   75.392   3.8576   75.641   7.5697   77.434   10.641   73.804   10.771   75.596   5.4260   73.687   5.6399 1.908875 7.826248 
1 1 1  -17    6    4 o   22.435   7.2414   6.8885   4.8307   7.1055   6.6686   6.6488   7.0074   23.643   8.4883   23.430   8.6574 0.2120552 12.12446 
1 1 1  -17    6    5 o   35.802   5.9566   17.873   5.3736   21.259   7.6541   14.582   7.5458   38.302   7.9138   31.415   8.8302 6.886936 11.85755 
1 1 1  -17    6    6 o   53.397   4.9167   38.704   6.7793   41.266   11.037   37.152   8.5908   53.474   8.1622   51.580   6.5235 1.894867 10.44883 
1 1 1  -17    6    7 f   81.944   3.7852   89.432   8.1003   84.577   11.311   94.544   11.606   78.642   5.5427   83.283   5.3648 -4.640755 7.713811 
1 1 1  -17    6    8 o   26.349   7.0859   10.086   4.9819   6.6311   6.7210   14.300   7.4218   22.959   8.4796   30.841   8.7885 -7.882225 12.21230 
1 1 1  -17    6    9 o   15.270   6.3807   1.0516   4.2507  -0.2027   6.2037   2.1615   5.8359   16.967   7.4083   18.231   7.5350 -1.264240 10.56687 
1 1 1  -17    6   10 o   21.705   7.0588   6.6264   4.5847   15.550   7.3136   0.8498   5.8845   31.922   8.5859   17.229   7.3664 14.69273 11.31293 
1 1 1  -17    6   11 o   62.207   6.0026   54.442   9.6306   54.442   9.6306   0.0000   0.0000   62.207   6.0026  ?   ?  0.000000 6.002643 
1 1 1  -17    6   12 o   14.642   6.2497   0.5652   4.2228  -3.9127   6.0234   4.8932   5.9217   14.397   6.6830   20.360   7.8589 -5.963349 10.31627 
1 1 1  -17    6   13 o   14.187   6.1768   0.0102   4.2851  -6.1123   5.9164   6.7657   6.2147   13.153   6.2626   22.092   8.1550 -8.938945 10.28218 
1 1 1  -17    6   14 o   17.343   6.6098   3.5854   4.1537   3.4053   6.0417   3.7469   5.7199   18.827   7.7112   18.841   7.5811 -0.1441765E-01 10.81369 
1 1 1  -17    6   15 o   53.357   6.4683   42.308   8.8289   42.308   8.8289   0.0000   0.0000   53.357   6.4683  ?   ?  0.000000 6.468282 
1 1 1  -17    6   16 o   24.825   6.2658   9.4459   4.0624   10.722   6.7969   8.7364   5.0671   25.307   8.6042   23.434   7.4011 1.873056 11.34936 
1 1 1  -17    6   17 o   13.735   5.8491   0.9101   3.6831  -1.0840   5.5230   2.5072   4.9427   14.691   6.6610   16.597   6.9032 -1.906478 9.592888 
1 1 1  -17    6   18 o   17.096   6.3054   4.1248   3.7138   4.8709   5.7068   3.5767   4.8912   18.922   7.5869   17.272   6.9891 1.649776 10.31546 
1 1 1  -17    6   19 o   33.978   4.8597   17.037   4.1894   16.249   5.9079   17.833   5.9417   30.886   7.4177   32.694   7.1574 -1.807787 10.30782 
1 1 1  -17    6   20 o   12.845   5.5268   0.7966   3.3503  -3.3803   4.5557   5.7166   4.9443   11.781   5.5763   18.973   7.2161 -7.191575 9.119609 
1 1 1  -17    7    1 o   54.252   4.5128   39.644   6.3358   35.757   8.6860   44.064   9.2622   50.566   6.7458   56.381   6.4042 -5.814541 9.301607 
1 1 1  -17    7    2 o   51.763   4.6987   36.224   6.2825   31.357   8.6793   41.580   9.1057   47.012   7.3066   54.675   6.5049 -7.662434 9.782636 
1 1 1  -17    7    3 o   76.087   3.9777   77.337   7.8764   63.965   10.410   95.241   12.046   68.251   5.8984   83.593   5.5495 -15.34191 8.098652 
1 1 1  -17    7    4 o   21.396   7.2234   6.1327   4.7901   2.1924   7.1252   9.3822   6.4705   19.814   8.2687   25.729   8.3867 -5.914289 11.77744 
1 1 1  -17    7    5 o   25.132   7.1353   9.0966   4.9015   5.6474   6.7718   12.892   7.1036   22.182   8.4431   29.490   8.6566 -7.307947 12.09223 
1 1 1  -17    7    6 o   26.520   8.0569   10.260   6.0724  -0.3694   10.992   14.929   7.2851   21.952   9.7126   31.557   8.6034 -9.605625 12.97506 
1 1 1  -17    7    7 o   62.082   4.1574   51.918   6.7013   62.731   9.7232   42.135   9.2488   67.476   5.5675   54.624   6.6186 12.85131 8.648876 
1 1 1  -17    7    8 o   19.441   6.9106   4.8508   4.4096   3.9350   6.2150   5.7792   6.2573   20.035   7.9557   21.717   8.1498 -1.682676 11.38911 
1 1 1  -17    7    9 o   51.257   4.5049   35.819   5.9690   38.073   8.7371   33.846   8.1739   51.643   6.6315   48.676   6.6004 2.966965 9.356394 
1 1 1  -17    7   10 o   15.795   6.5559   1.4713   4.4448   0.3674   6.3934   2.5040   6.1837   17.377   7.5553   18.664   7.7386 -1.286406 10.81519 
1 1 1  -17    7   11 o   32.498   6.1657   15.329   5.0414   14.740   7.2968   15.867   6.9733   30.559   8.7162   31.924   8.2905 -1.364555 12.02931 
1 1 1  -17    7   12 o   14.857   6.4030   0.4608   4.5116   5.1381   6.6368  -3.5575   6.1515   20.834   8.2376   14.620   6.7748 6.214282 10.66568 
1 1 1  -17    7   13 f   26.473   6.9057   10.730   4.8243   7.4851   6.7776   14.062   6.8684   22.746   8.4924   29.429   8.4761 -6.683102 11.99855 
1 1 1  -17    7   14 f   35.767   5.5034   18.569   4.9757   14.367   7.7136   21.564   6.5115   29.006   9.1279   37.595   6.8860 -8.589230 11.43399 
1 1 1  -17    7   15 o   16.789   6.4487   3.4621   3.9730   2.4788   6.2780   4.1190   5.1312   17.930   7.6360   18.355   7.2477 -0.4242973 10.52793 
1 1 1  -17    7   16 o   32.057   8.0234   17.222   6.7011   17.222   6.7011   0.0000   0.0000   32.057   8.0234  ?   ?  0.000000 8.023406 
1 1 1  -17    7   17 o   16.364   6.2062   3.5521   3.6507   5.5470   5.3407   1.8024   5.0018   19.396   7.4700   15.873   6.7892 3.522944 10.09425 
1 1 1  -17    7   18 o   12.119   5.3471  -0.0298   3.3086   3.6594   4.8734  -3.1840   4.5062   17.117   6.9584   11.889   5.6022 5.228478 8.933331 
1 1 1  -17    7   19 o   20.449   6.3209   6.8514   3.7176   0.7679   5.1699   13.365   5.3495   14.928   6.6303   27.757   7.2872 -12.82849 9.852051 
1 1 1  -17    8    1 o   84.233   4.9642   96.138   10.872   95.155   18.975   96.619   13.265   80.395   9.2033   83.670   6.1131 -3.275047 11.04860 
1 1 1  -17    8    2 o   16.845   6.8882   1.8695   4.8109  -1.1847   6.7649   4.9946   6.8430   17.165   7.6059   21.657   8.4232 -4.491323 11.34907 
1 1 1  -17    8    3 o   60.348   4.3988   49.146   6.8848   45.539   9.4550   53.218   10.045   57.029   6.4626   61.785   6.3142 -4.756252 9.035210 
1 1 1  -17    8    4 o   13.272   6.0119  -2.0500   4.4867  -0.1430   6.2707  -4.0503   6.4223   17.129   7.4645   15.109   6.9736 2.019990 10.21520 
1 1 1  -17    8    5 o   18.972   7.0474   4.2396   4.6556   7.7217   6.8998   1.3293   6.3079   23.984   8.6318   18.143   7.6875 5.841486 11.55880 
1 1 1  -17    8    6 o   16.150   7.2517  -1.8175   6.3650  -1.8175   6.3650   0.0000   0.0000   16.150   7.2517  ?   ?  0.000000 7.251685 
1 1 1  -17    8    7 o   27.616   7.1458   11.262   5.1930   2.6139   7.1092   21.155   7.6037   19.785   8.2582   37.594   7.9910 -17.80923 11.49146 
1 1 1  -17    8    8 o   21.881   7.3254   6.7589   4.9260   12.220   6.9830   1.3494   6.9499   28.234   8.6525   18.667   7.9941 9.566681 11.78009 
1 1 1  -17    8    9 o   32.660   6.1559   15.423   5.0579   25.111   7.7547   8.2498   6.6726   41.032   7.5137   23.981   8.5034 17.05168 11.34741 
1 1 1  -17    8   10 o   46.741   4.9625   30.442   5.9648   28.380   8.6802   32.287   8.2103   43.070   8.0121   46.840   6.9203 -3.769730 10.58699 
1 1 1  -17    8   11 o   21.473   7.1469   6.7742   4.6898   11.638   7.0543   2.9222   6.2781   26.959   8.7554   18.727   7.7838 8.231091 11.71517 
1 1 1  -17    8   12 o   26.686   6.7991   10.902   4.7518   10.622   7.0519   11.135   6.4311   25.685   8.7640   26.301   8.3412 -0.6164207 12.09889 
1 1 1  -17    8   13 o   16.442   6.9634   1.7347   5.1717   0.0000   0.0000   1.7347   5.1717  ?   ?    16.442   6.9634 0.000000 6.963431 
1 1 1  -17    8   14 o   55.891   6.5439   47.315   9.3707   47.315   9.3707   0.0000   0.0000   55.891   6.5439  ?   ?  0.000000 6.543890 
1 1 1  -17    8   15 o   38.438   4.9772   21.380   4.8788   14.554   7.3978   26.634   6.4903   28.526   8.9330   41.995   6.0961 -13.46911 10.81483 
1 1 1  -17    8   16 o   18.757   6.3645   5.3926   3.7189   3.4001   5.3255   7.2891   5.1956   17.428   7.2001   21.165   7.5037 -3.737173 10.39935 
1 1 1  -17    8   17 o   26.093   5.8364   10.672   3.8775   9.3005   5.4865   12.040   5.4807   23.006   7.7308   26.257   7.5742 -3.250471 10.82286 
1 1 1  -17    8   18 o   13.745   5.7839   1.5338   3.5313   2.6035   5.2557   0.6535   4.7679   16.279   6.9610   14.407   6.3845 1.871708 9.445511 
1 1 1  -17    8   19 o   17.082   6.2818   4.4936   3.6822   1.2994   5.1973   7.7130   5.2177   15.165   6.6958   20.823   7.5049 -5.657745 10.05766 
1 1 1  -17   10    1 o   33.564   6.0310   16.092   5.0921   29.177   7.9162   6.8567   6.6506   44.881   6.9809   22.832   8.4346 22.04834 10.94876 
1 1 1  -17   10    2 o   18.573   7.0814   3.9063   4.7687   10.545   6.7670  -2.6426   6.7211   26.493   8.5727   16.061   7.3077 10.43123 11.26474 
1 1 1  -17   10    3 o   22.218   7.3972   7.0330   5.0239   8.7224   7.2720   5.4904   6.9487   24.734   8.8657   21.721   8.4770 3.012508 12.26625 
1 1 1  -17   10    4 o   20.629   7.2210   5.8078   4.7997   12.705   7.3484   0.6761   6.3385   28.561   8.8965   17.481   7.5615 11.07977 11.67577 
1 1 1  -17   10    5 o   13.610   6.1595  -1.8005   4.6981  -6.3679   6.7366   2.5241   6.5552   14.263   6.7595   18.941   7.9199 -4.678235 10.41234 
1 1 1  -17   10    6 o   35.084   6.1729   17.877   5.4493   12.888   7.7086   22.860   7.7042   28.417   9.1450   38.634   7.9024 -10.21743 12.08631 
1 1 1  -17   10    7 o   35.944   8.6897   20.709   8.0669   10.687   12.424   28.013   10.607   27.071   11.070   40.753   10.033 -13.68138 14.93997 
1 1 1  -17   10    8 o   18.451   7.0322   4.1971   4.7015   3.1055   7.0797   5.0583   6.2884   19.464   8.1901   20.381   8.0312 -0.9165440 11.47074 
1 1 1  -17   10    9 o   18.411   6.9058   4.3890   4.4919   4.6217   6.9017   4.2180   5.9164   20.283   8.2671   19.272   7.7257 1.011209 11.31511 
1 1 1  -17   10   10 o   14.140   6.1572   0.2712   4.2591   5.4126   6.6649  -3.2776   5.5372   20.570   8.2162   13.698   6.3749 6.871672 10.39931 
1 1 1  -17   10   11 o   22.071   6.9933   7.6238   4.5213   7.1637   6.9055   7.9691   5.9816   21.913   8.4787   22.463   8.0419 -0.5502739 11.68590 
1 1 1  -17   10   12 o   20.202   6.6894   6.2886   4.1105  -0.9258   6.0371   12.524   5.6125   15.366   6.9660   27.538   7.5697 -12.17153 10.28712 
1 1 1  -17   10   13 o   25.873   6.4000   10.577   4.3004   9.2084   6.5123   11.635   5.7265   23.201   8.3810   26.119   7.7993 -2.918095 11.44857 
1 1 1  -17   10   14 o   16.547   6.3641   3.6825   3.8725   3.3918   5.3620   3.9995   5.5986   17.296   7.1917   17.947   7.3953 -0.6509113 10.31559 
1 1 1  -17   10   15 o   11.789   5.2780  -0.4245   3.3453  -4.4319   4.5627   4.2339   4.9194   11.302   5.4135   17.525   7.0379 -6.222771 8.879084 
1 1 1  -17   10   16 o   19.020   6.4427   5.9615   3.8108   5.4001   5.4611   6.4943   5.3202   18.565   7.4296   19.571   7.4754 -1.005659 10.53949 
1 1 1  -17   10   17 o   10.793   5.0322  -1.9409   3.4758  -4.3858   4.7544   0.8660   5.0941   11.442   5.4927   14.683   6.5476 -3.240746 8.546391 
1 1 1  -17   11    1 o   32.387   6.3977   15.338   5.2192   14.120   7.0733   16.794   7.7330   29.971   8.5926   32.519   8.8633 -2.547363 12.34466 
1 1 1  -17   11    2 o   25.560   7.1594   9.8462   4.9694   17.173   7.6181   4.4191   6.5565   32.897   8.7247   20.340   8.1404 12.55650 11.93260 
1 1 1  -17   11    3 o   19.183   7.2867   4.4927   5.0375   0.9940   7.1414   7.9575   7.1069   18.369   7.9858   23.618   8.7203 -5.248779 11.82437 
1 1 1  -17   11    4 o   33.133   6.5442   16.276   5.4616   23.661   8.1624   10.290   7.3491   38.836   8.2998   25.718   8.9391 13.11859 12.19807 
1 1 1  -17   11    5 o   18.011   7.1326   3.4935   4.9830   6.9689   7.2722   0.4177   6.8415   22.582   8.7112   17.548   7.7179 5.034073 11.63834 
1 1 1  -17   11    6 o   28.471   6.9300   12.424   5.1041   14.324   7.8657   11.041   6.7082   29.222   9.2202   26.188   8.5395 3.034016 12.56725 
1 1 1  -17   11    7 o   30.544   9.1797   15.890   7.9142   15.890   7.9142   0.0000   0.0000   30.544   9.1797  ?   ?  0.000000 9.179730 
1 1 1  -17   11    8 o   34.525   5.9275   17.661   5.1520   22.300   7.8573   14.162   6.8236   36.861   8.3552   29.102   8.4677 7.759073 11.89585 
1 1 1  -17   11    9 o   45.813   4.8538   29.908   5.7187   24.038   8.6916   34.388   7.5939   37.369   9.0111   47.945   6.2110 -10.57618 10.94426 
1 1 1  -17   11   10 o   12.955   5.8297  -0.8900   4.1385  -1.7541   6.6893  -0.3542   5.2676   15.653   7.1853   14.835   6.6337 0.8179026 9.779256 
1 1 1  -17   11   11 o   32.715   5.6959   16.091   4.6895   20.029   7.3773   13.421   6.0748   34.108   8.3496   28.072   7.9342 6.035683 11.51813 
1 1 1  -17   11   12 o   27.261   6.3378   11.779   4.4265   13.551   6.6795   10.391   5.9107   27.366   8.4750   24.375   8.0192 2.990744 11.66756 
1 1 1  -17   11   13 o   11.464   5.2589  -1.4240   3.5754  -0.9740   5.2566  -1.8113   4.8774   14.055   6.4210   13.115   6.0617 0.9396143 8.830239 
1 1 1  -17   11   14 o   10.880   5.0829  -2.1982   3.5742  -6.4451   4.8285   2.9500   5.3161   10.821   5.2746   16.569   7.0408 -5.747636 8.797374 
1 1 1  -17   11   15 o   14.898   6.0944   2.5793   3.7677   2.1511   5.1394   3.0767   5.5399   15.657   6.7906   16.619   7.1276 -0.9620113 9.844543 
1 1 1  -17   11   16 o   10.655   4.9554  -1.7453   3.3363  -1.1731   4.7387  -2.3076   4.6980   12.983   5.9914   12.312   5.7760 0.6707277 8.322208 
1 1 1  -17   12    1 o   49.085   5.0798   33.942   6.4174   35.076   9.3429   32.929   8.8299   47.741   7.7602   46.424   7.5419 1.316593 10.82131 
1 1 1  -17   12    2 o   13.364   6.0497  -1.5387   4.5348  -1.7025   6.4943  -1.3829   6.3350   15.895   7.2131   15.883   7.1737 0.1196289E-01 10.17310 
1 1 1  -17   12    3 o   39.124   5.6877   22.170   5.6412   25.547   8.1709   19.094   7.7979   40.189   8.0655   34.060   8.7272 6.129101 11.88350 
1 1 1  -17   12    4 o   42.979   5.2040   26.368   5.7219   28.605   8.4429   24.469   7.7814   42.621   7.8754   39.374   7.8430 3.246761 11.11467 
1 1 1  -17   12    5 o   21.449   7.2580   6.9820   4.8362   5.0051   7.3475   8.4932   6.4240   20.686   8.4919   23.295   8.3346 -2.608944 11.89865 
1 1 1  -17   12    6 o   14.008   6.1789  -0.1381   4.4154  -4.8640   6.5418   3.8162   5.9840   14.220   6.7157   18.757   7.6775 -4.537359 10.20026 
1 1 1  -17   12    7 o   40.886   5.2866   24.284   5.5125   32.180   8.7545   19.096   7.0959   44.748   7.7734   33.920   8.1185 10.82801 11.23992 
1 1 1  -17   12    8 o   34.115   6.6356   18.117   5.6990   13.266   11.364   19.747   6.5872   26.380   10.661   34.934   7.4479 -8.553356 13.00462 
1 1 1  -17   12    9 o   29.689   6.4239   13.783   4.8361   19.130   7.7160   10.324   6.2064   32.758   8.8224   24.500   8.2224 8.258015 12.05996 
1 1 1  -17   12   10 o   32.024   5.8351   15.685   4.7002   19.995   7.0424   12.223   6.3116   34.090   8.0407   26.225   8.2575 7.865324 11.52560 
1 1 1  -17   12   11 o   17.315   6.4552   4.3604   3.9131   5.9478   5.6798   2.9262   5.3986   19.601   7.6600   16.883   7.1306 2.717127 10.46522 
1 1 1  -17   12   12 o   42.782   4.5746   26.776   5.0318   29.179   7.4088   24.719   6.8554   41.885   7.0217   38.415   7.0948 3.470215 9.982052 
1 1 1  -17   12   13 o   10.566   4.9981  -2.8587   3.6493  -2.9824   5.1298  -2.7319   5.1926   12.616   5.9547   12.812   6.0301 -0.1962156 8.474658 
1 1 1  -17   12   14 o   20.534   6.5969   7.2623   4.0126   8.2737   5.7609   6.3093   5.5923   21.019   7.8331   19.171   7.5674 1.848192 10.89148 
1 1 1  -17   13    1 o   24.095   7.1633   9.1259   4.8385   20.151   7.6927   1.9091   6.2238   34.819   8.5278   17.597   7.5511 17.22207 11.39044 
1 1 1  -17   13    2 o   18.071   6.9121   4.1859   4.5526  -2.9951   6.4378   11.369   6.4390   14.946   6.9278   26.151   8.3519 -11.20502 10.85122 
1 1 1  -17   13    3 o   42.637   5.1028   26.137   5.5689   30.665   8.6393   22.919   7.2842   43.705   7.8581   37.861   7.6306 5.843708 10.95338 
1 1 1  -17   13    4 o   13.506   6.0960  -1.0626   4.5649  -9.9451   7.0070   5.4873   6.0170   12.903   6.3034   20.047   7.8698 -7.143711 10.08300 
1 1 1  -17   13    5 o   13.856   6.2037  -0.5836   4.6225   2.0795   6.7093  -2.9898   6.3776   17.837   7.7474   14.704   6.8426 3.133018 10.33656 
1 1 1  -17   13    6 o   12.410   5.7689  -2.5907   4.5146   0.1102   7.0569  -4.4620   5.8739   16.888   7.6046   13.364   6.3272 3.523792 9.892644 
1 1 1  -17   13    7 o   21.519   7.0624   7.4603   4.5855   12.627   7.1998   3.9344   5.9478   26.367   8.8560   18.382   7.6029 7.984743 11.67195 
1 1 1  -17   13    8 o   20.855   7.5302   7.0801   5.2563   0.6756   9.1288   10.257   6.4290   18.415   8.4311   24.006   8.3599 -5.591316 11.87313 
1 1 1  -17   13    9 o   14.877   6.2041   2.0213   4.0075  -0.0240   5.6045   4.1613   5.7326   15.030   6.7718   18.064   7.4672 -3.033842 10.08053 
1 1 1  -17   13   10 o   13.373   5.8097   0.7786   3.7743  -0.0745   5.3706   1.6110   5.3052   14.597   6.5981   15.631   6.8372 -1.033374 9.501700 
1 1 1  -17   13   11 f   21.090   6.5789   7.5399   4.0168   8.4912   5.8989   6.7175   5.4850   21.462   7.9406   19.773   7.5813 1.688454 10.97860 
1 1 1  -17   13   12 o   20.182   6.6355   7.0183   4.0471   6.6081   5.8352   7.3984   5.6181   19.451   7.7136   20.187   7.6887 -0.7356739 10.89107 
1 1 1  -17   13   13 o   9.2096   4.4844  -4.7938   3.4643  -6.0388   4.8546  -3.5019   4.9453   10.843   5.2860   12.000   5.7169 -1.157156 7.786181 
1 1 1  -17   14    1 o   28.332   7.0300   12.881   5.1767   14.242   7.9863   11.895   6.7983   27.889   9.3274   26.113   8.6006 1.776094 12.68747 
1 1 1  -17   14    2 o   23.437   7.0565   8.8788   4.6734   4.8025   7.1287   11.951   6.1889   19.861   8.2780   26.383   8.1557 -6.522255 11.62070 
1 1 1  -17   14    3 o   43.121   5.1773   27.182   5.7136   33.169   8.9309   23.033   7.4340   44.750   7.9324   37.150   7.9053 7.600025 11.19894 
1 1 1  -17   14    4 o   12.924   5.8959  -1.3815   4.4125   5.0568   6.9038  -5.8279   5.7373   19.732   8.1787   12.551   6.0272 7.181063 10.15967 
1 1 1  -17   14    5 o   28.623   6.8188   13.305   5.0243   14.636   7.3220   12.120   6.9071   27.999   8.9025   25.713   8.6740 2.286221 12.42946 
1 1 1  -17   14    6 o   14.860   6.2325   1.8833   4.0784  -2.6601   5.7374   6.5245   5.7987   13.796   6.4434   20.218   7.7845 -6.422124 10.10527 
1 1 1  -17   14    7 o   12.070   5.5362  -1.3818   3.9602   3.6199   5.8538  -5.6029   5.3776   17.593   7.4274   11.963   5.7676 5.630394 9.403817 
1 1 1  -17   14    8 o   26.246   8.4649   13.317   6.6019   13.317   6.6019   0.0000   0.0000   26.246   8.4649  ?   ?  0.000000 8.464853 
1 1 1  -17   14    9 o   19.573   6.9501   6.5279   4.4589   7.7549   6.3610   5.3424   6.2522   20.649   8.0962   18.679   7.7661 1.969858 11.21873 
1 1 1  -17   14   10 o   11.977   5.3867  -0.3021   3.5281  -2.9261   4.8418   2.6686   5.1517   12.183   5.7612   15.924   6.8526 -3.741173 8.952631 
1 1 1  -17   14   11 o   29.276   5.8370   13.915   4.3062   15.164   5.9358   12.527   6.2565   28.264   7.7910   24.860   8.2539 3.404091 11.35012 
1 1 1  -17   15    1 o   21.089   7.0114   7.2782   4.5141   12.454   6.7757   3.1472   6.0531   26.018   8.5871   17.637   7.5041 8.381601 11.40400 
1 1 1  -17   15    2 o   17.752   6.8774   4.4480   4.5479   0.7530   6.6171   7.7562   6.2611   16.479   7.3971   21.421   8.1268 -4.941673 10.98916 
1 1 1  -17   15    3 o   14.011   6.0936   0.8621   4.1618   1.3048   6.2737   0.5141   5.5618   16.407   7.2947   15.283   6.8263 1.124865 9.990534 
1 1 1  -17   15    4 o   17.127   6.6567   4.1674   4.2712   2.2569   6.1430   5.9555   5.9429   16.786   7.3496   19.457   7.7628 -2.671234 10.69003 
1 1 1  -17   15    5 o   14.389   6.1978   1.4187   4.2223   2.4728   6.0819   0.4379   5.8663   16.755   7.3251   15.324   6.9140 1.430890 10.07278 
1 1 1  -17   15    6 o   19.841   6.7884   6.6751   4.2311   6.4260   5.9908   6.9231   5.9767   19.547   7.7955   19.980   7.8435 -0.4325600 11.05844 
1 1 1  -17   15    7 o   23.645   6.7498   9.7283   4.3739   3.2041   5.9196   17.573   6.4911   16.847   7.2973   30.520   8.0341 -13.67247 10.85350 
1 1 1  -17   15    8 o   12.828   5.7933  -0.1938   4.1303  -0.4075   5.8225   0.0227   5.8600   14.483   6.6685   14.746   6.7526 -0.2627506 9.490365 
1 1 1  -17   15    9 o   13.759   6.2121   0.2489   4.7454   8.9721   8.6186  -3.5462   5.6847   20.818   8.9083   12.803   6.1078 8.014565 10.80106 
1 1 1  -17   16    1 o   22.210   7.0769   8.6009   4.6251   10.337   6.3020   6.5739   6.8091   23.268   8.2625   19.907   8.1738 3.360979 11.62236 
1 1 1  -17   16    2 o   27.351   6.9409   12.894   4.9660   9.0459   7.0823   16.615   6.9652   21.715   8.5338   29.096   8.5807 -7.381128 12.10180 
1 1 1  -17   16    3 o   17.247   6.6845   4.5484   4.2976   5.5508   6.2985   3.6752   5.8787   18.765   7.7978   17.212   7.3611 1.553370 10.72340 
1 1 1  -17   16    4 o   15.757   6.4056   3.2651   4.1297  -0.7844   5.9436   7.0451   5.7423   14.456   6.6850   19.807   7.7128 -5.351357 10.20664 
1 1 1  -17   16    5 o   11.417   5.3392  -2.0498   3.9612  -3.5657   5.7174  -0.6503   5.4933   12.883   6.1404   14.036   6.4683 -1.152941 8.918680 
1 1 1  -17   16    6 o   13.625   6.0546   0.7023   4.3170  -5.1740   6.2470   6.0735   5.9725   12.774   6.1730   18.762   7.6737 -5.987961 9.848447 
1 1 1  -17   16    7 o   15.477   6.4386   3.0750   4.3010   3.7346   6.2067   2.4656   5.9655   16.989   7.4144   16.055   7.1269 0.9337788 10.28425 
1 1 1  -17   17    1 o   14.979   6.3836   2.2675   4.3933   1.4519   6.1815   3.1000   6.2453   15.783   7.1114   16.816   7.3854 -1.033051 10.25262 
1 1 1  -17   17    2 o   19.093   6.8573   6.3778   4.3525   8.5760   6.2104   4.2559   6.1017   20.918   8.0555   17.449   7.4818 3.468983 10.99399 
1 1 1  -17   17    3 o   14.442   6.1691   2.0263   4.1200  -2.7522   5.5818   7.7455   6.1066   12.997   6.1577   20.075   7.9131 -7.078119 10.02668 
1 1 1  -16  -18    2 o   19.840   7.1094   5.8091   4.6759  -1.9564   6.6807   13.267   6.5468   15.645   7.1812   27.991   8.3349 -12.34618 11.00182 
1 1 1  -16  -18    3 o   32.931   6.0902   16.331   5.0447   27.490   7.8311   8.4156   6.5956   41.659   7.4728   22.980   8.4139 18.67861 11.25328 
1 1 1  -16  -18    4 o   14.877   6.2920   1.3083   4.2129  -0.5337   5.5476   3.8179   6.4754   15.168   6.7934   19.048   7.9102 -3.879776 10.42693 
1 1 1  -16  -18    5 o   41.086   7.8649   27.191   8.1314   27.191   8.1314   0.0000   0.0000   41.086   7.8649  ?   ?  0.000000 7.864871 
1 1 1  -16  -18    6 o   17.286   6.6590   3.7164   4.2449   4.2063   6.1743   3.2772   5.8455   19.148   7.8136   18.165   7.5271 0.9835949 10.84946 
1 1 1  -16  -18    8 o   22.425   8.5316   7.7193   6.9125   0.0000   0.0000   7.7193   6.9125  ?   ?    22.425   8.5316 0.000000 8.531569 
1 1 1  -16  -18    9 o   42.916   4.9210   26.349   5.4157   19.165   7.1163   36.235   8.3482   34.039   8.1192   48.670   6.7498 -14.63067 10.55850 
1 1 1  -16  -18   10 o   15.326   6.3004   2.0282   4.0516   4.6566   5.9892  -0.1896   5.5014   19.347   7.7670   15.300   6.8149 4.046689 10.33289 
1 1 1  -16  -17    1 o   19.908   7.0201   5.8044   4.5417   4.2678   6.5631   7.2163   6.2912   19.556   8.0267   21.941   8.1840 -2.384806 11.46322 
1 1 1  -16  -17    2 o   35.536   5.6057   18.466   5.0298   12.398   6.8738   25.459   7.3796   27.188   8.6237   40.504   7.2423 -13.31678 11.26136 
1 1 1  -16  -17    3 o   23.538   6.9544   8.6059   4.5714   10.392   6.6362   6.9929   6.3063   25.217   8.5022   21.832   8.1838 3.385298 11.80095 
1 1 1  -16  -17    4 o   34.074   5.8527   17.107   5.0205   11.165   6.7223   24.602   7.5497   26.040   8.5513   39.609   7.5746 -13.56941 11.42361 
1 1 1  -16  -17    5 o   14.370   6.1252   0.8612   4.0458  -4.9863   5.5272   7.6104   5.9381   12.906   6.1183   22.378   8.0125 -9.472014 10.08135 
1 1 1  -16  -17    7 o   23.982   6.3573   8.7592   4.0461   8.3698   5.4134   9.2521   6.0901   23.143   7.6774   24.103   8.1448 -0.9603443 11.19283 
1 1 1  -16  -17    8 o   23.483   6.5869   8.4695   4.2034   4.0039   5.4641   14.943   6.5789   18.636   7.4408   30.209   8.1509 -11.57272 11.03645 
1 1 1  -16  -17    9 o   22.642   6.8039   7.9143   4.3479   4.6322   5.9203   11.757   6.4060   19.476   7.7550   26.684   8.3056 -7.207294 11.36325 
1 1 1  -16  -17   10 o   18.999   6.6577   5.1937   4.0806   1.9984   5.4231   9.3637   6.1953   16.863   7.1357   24.086   8.2144 -7.222996 10.88094 
1 1 1  -16  -17   11 o   15.802   6.1606   2.8121   3.6672  -1.5043   5.3346   6.6796   5.0495   14.356   6.5234   21.034   7.4038 -6.678610 9.867709 
1 1 1  -16  -17   12 o   31.447   5.6151   14.596   4.4421   11.940   6.0888   17.618   6.4951   26.874   8.0461   33.070   7.6696 -6.195293 11.11592 
1 1 1  -16  -17   13 o   33.800   5.2467   16.604   4.4811   14.075   6.1794   19.409   6.5079   29.249   7.9027   34.998   7.3541 -5.748594 10.79521 
1 1 1  -16  -17   14 o   31.277   5.7022   14.546   4.4860   12.743   6.1940   16.534   6.5059   27.622   8.0764   31.713   7.8882 -4.090145 11.28942 
1 1 1  -16  -16    1 o   13.818   5.9382   0.4459   3.8591  -3.3269   5.2605   4.8423   5.6786   13.406   6.2304   19.751   7.6757 -6.345972 9.886062 
1 1 1  -16  -16    2 o   14.834   6.2031   1.2847   4.0217   2.0816   5.3692   0.2661   6.0701   17.132   7.1660   16.599   7.2858 0.5326023 10.21932 
1 1 1  -16  -16    3 o   27.768   6.4679   11.555   4.6031   10.266   6.4607   12.885   6.5599   25.547   8.3830   28.384   8.3150 -2.837076 11.80733 
1 1 1  -16  -16    6 o   13.523   5.8398   0.2149   3.7682   1.9599   5.3680  -1.4805   5.2910   17.074   7.1552   14.554   6.5664 2.519796 9.711513 
1 1 1  -16  -16    7 o   51.777   4.1394   36.789   5.5504   31.944   7.5407   42.518   8.1995   46.754   6.3394   54.417   5.8623 -7.662895 8.634468 
1 1 1  -16  -16    8 o   47.298   6.4108   32.803   7.7147   32.803   7.7147   0.0000   0.0000   47.298   6.4108  ?   ?  0.000000 6.410838 
1 1 1  -16  -16    9 o   34.380   5.2103   16.864   4.5314   4.8530   5.7060   37.374   7.4565   19.818   7.6962   51.049   5.6899 -31.23163 9.571136 
1 1 1  -16  -16   10 o   15.615   6.2337   2.3427   3.8345   2.5026   5.1276   2.1399   5.7756   17.172   7.0768   17.533   7.3885 -0.3612099 10.23093 
1 1 1  -16  -16   11 o   15.233   6.1500   2.0728   3.7780   3.3962   5.1529   0.5344   5.5557   17.943   7.2041   16.084   7.0172 1.858963 10.05684 
1 1 1  -16  -16   12 o   10.962   5.0872  -2.4025   3.4869   0.2825   5.0611  -4.8286   4.8109   15.265   6.6775   11.917   5.6664 3.347726 8.757737 
1 1 1  -16  -16   13 o   27.795   5.7354   11.454   4.0250   11.710   5.5661   11.174   5.8274   27.046   7.5774   26.278   7.8725 0.7684383 10.92673 
1 1 1  -16  -16   14 o   33.699   5.1037   16.377   4.3509   17.948   6.2524   14.902   6.0585   33.742   7.3070   30.414   7.6383 3.328243 10.57056 
1 1 1  -16  -16   15 o   14.973   5.9631   2.2548   3.5011   1.5691   4.7430   3.0757   5.1898   15.750   6.6694   17.477   7.1512 -1.726962 9.778605 
1 1 1  -16  -16   16 o   24.958   6.0533   9.4879   3.9049   4.7439   5.2536   15.344   5.8372   19.009   7.3841   30.992   7.3274 -11.98352 10.40267 
1 1 1  -16  -15    1 o   11.518   5.2304  -1.5854   3.4215  -2.9242   4.5567   0.1450   5.1806   12.656   5.8529   15.579   6.7869 -2.922445 8.962058 
1 1 1  -16  -15    2 o   13.159   5.6587   0.2039   3.5085  -3.7858   5.0276   3.9912   4.8984   12.946   6.0416   18.594   7.1559 -5.647326 9.365247 
1 1 1  -16  -15    4 o   18.411   6.3990   4.5553   3.7659   11.335   6.1346   0.4555   4.7705   27.109   8.0673   15.292   6.5872 11.81770 10.41499 
1 1 1  -16  -15    5 o   21.564   6.4522   6.7898   3.9162   7.5804   5.7512   6.1063   5.3475   22.895   7.9106   21.144   7.6001 1.751389 10.96998 
1 1 1  -16  -15    6 o   22.166   6.1513   7.1916   3.6864   4.7587   5.1040   9.8446   5.3299   19.568   7.3571   25.494   7.5026 -5.926420 10.50793 
1 1 1  -16  -15    7 o   50.233   4.0829   34.400   5.3097   33.706   7.6903   35.032   7.3401   48.420   6.2259   49.690   5.7634 -1.270325 8.484081 
1 1 1  -16  -15    8 o   55.695   5.7749   43.977   8.2775   43.977   8.2775   0.0000   0.0000   55.695   5.7749  ?   ?  0.000000 5.774902 
1 1 1  -16  -15    9 o   20.492   6.2276   6.0922   3.6276   7.1517   5.1675   5.0627   5.0937   22.188   7.5025   19.832   7.3706 2.355619 10.51726 
1 1 1  -16  -15   10 o   13.192   5.6675   0.2526   3.5134  -1.2998   4.7105   2.1988   5.2744   13.894   6.2387   17.266   7.1520 -3.371568 9.490676 
1 1 1  -16  -15   11 o   55.113   3.8414   41.298   5.4942   36.747   7.4555   46.708   8.1279   50.771   5.7228   57.488   5.4802 -6.717007 7.923571 
1 1 1  -16  -15   12 o   44.532   4.2573   27.335   4.8909   23.273   6.6566   32.101   7.2099   39.604   6.6734   47.141   5.9918 -7.537495 8.968608 
1 1 1  -16  -15   13 o   16.780   6.2973   3.4294   3.7361   0.9801   5.2702   5.9038   5.2972   16.141   6.9380   20.606   7.5411 -4.465372 10.24716 
1 1 1  -16  -15   14 o   43.516   4.2736   26.266   4.7940   22.719   6.7171   29.948   6.8441   38.718   6.8960   45.337   5.9220 -6.619289 9.089813 
1 1 1  -16  -15   15 o   17.775   6.1976   4.4020   3.5339   4.3584   5.0969   4.4424   4.9042   18.727   7.2736   18.677   7.1669 0.5006790E-01 10.21126 
1 1 1  -16  -15   16 o   21.011   6.0938   6.6725   3.5390   6.8495   5.1413   6.5132   4.8789   21.270   7.4720   20.831   7.2810 0.4390984 10.43285 
1 1 1  -16  -15   18 o   44.027   4.0571   26.973   4.6123   24.774   6.4164   29.325   6.6347   40.547   6.2612   44.522   5.8477 -3.975014 8.567276 
1 1 1  -16  -14    1 o   60.268   3.9259   49.095   6.1453   47.131   8.6498   51.098   8.7322   57.909   5.7975   60.460   5.5939 -2.550289 8.056186 
1 1 1  -16  -14    3 o   51.507   5.7968   37.266   7.6619   37.266   7.6619   0.0000   0.0000   51.507   5.7968  ?   ?  0.000000 5.796834 
1 1 1  -16  -14    4 o   55.691   3.9689   41.914   5.7345   38.899   8.4532   44.484   7.8052   52.322   6.3140   56.625   5.3413 -4.302544 8.270189 
1 1 1  -16  -14    5 o   25.348   5.9207   9.2731   3.8484   9.5078   6.0248   9.1113   5.0018   25.321   8.0780   24.837   7.2564 0.4847298 10.85862 
1 1 1  -16  -14    6 o   47.986   4.0152   31.197   4.9855   28.257   7.1593   33.964   6.9465   44.485   6.3422   49.340   5.4839 -4.854649 8.384293 
1 1 1  -16  -14    7 o   55.663   3.8082   41.782   5.5026   42.342   7.9265   41.261   7.6447   55.055   5.5906   54.428   5.4516 0.6265335 7.808660 
1 1 1  -16  -14    8 o   35.368   4.7736   17.337   4.2964   15.060   6.3585   19.251   5.8281   31.545   7.7696   36.552   6.3351 -5.007360 10.02498 
1 1 1  -16  -14    9 o   36.121   4.7120   18.067   4.3390   16.358   6.0508   19.876   6.2255   33.160   7.1940   36.917   6.7043 -3.756672 9.833644 
1 1 1  -16  -14   10 o   53.201   3.8031   38.266   5.2490   35.064   7.4134   41.485   7.4330   49.804   5.8089   54.563   5.2825 -4.758865 7.851617 
1 1 1  -16  -14   11 o   59.519   5.3474   49.503   8.2231   49.503   8.2231   0.0000   0.0000   59.519   5.3474  ?   ?  0.000000 5.347393 
1 1 1  -16  -14   12 o   14.612   5.8901   1.7210   3.4597   0.9381   5.0026   2.4387   4.7898   15.959   6.8068   16.981   6.9002 -1.021820 9.692585 
1 1 1  -16  -14   13 o   67.188   5.2040   63.072   9.0598   63.072   9.0598   0.0000   0.0000   67.188   5.2040  ?   ?  0.000000 5.203979 
1 1 1  -16  -14   14 o   45.984   4.0263   28.942   4.7864   20.677   6.5374   38.492   7.0270   37.121   7.0003   52.305   5.2139 -15.18390 8.728652 
1 1 1  -16  -14   15 o   31.254   5.1805   13.967   4.0803   16.242   5.8536   11.818   5.6906   32.635   7.0724   27.457   7.6509 5.178167 10.41899 
1 1 1  -16  -14   17 o   33.420   5.1249   16.067   4.3302   15.628   6.1362   16.503   6.1117   31.327   7.5820   32.361   7.3935 -1.034325 10.59014 
1 1 1  -16  -14   18 o   44.891   3.9833   27.907   4.6213   28.813   6.4814   26.971   6.5909   44.327   5.7332   42.573   6.1027 1.754093 8.373322 
1 1 1  -16  -14   19 o   23.347   6.3095   8.3948   3.9385   6.2949   4.7166   13.231   7.1580   20.446   7.1582   27.683   8.8022 -7.237520 11.34544 
1 1 1  -16  -13    2 o   59.676   3.7863   47.795   5.8703   49.383   8.5390   46.372   8.0833   59.767   5.5336   57.979   5.4008 1.788307 7.732349 
1 1 1  -16  -13    3 o   29.565   5.4464   12.293   4.0502   12.479   6.0326   12.139   5.4650   28.981   7.7991   28.736   7.2753 0.2449398 10.66563 
1 1 1  -16  -13    4 o   59.988   3.6834   48.188   5.7424   34.168   7.6786   65.979   8.6500   49.394   6.0811   69.658   4.7840 -20.26464 7.737333 
1 1 1  -16  -13    5 f   42.589   4.3278   24.627   4.7466   28.059   7.1411   21.910   6.3532   44.590   6.3085   39.267   6.4171 5.322559 8.998634 
1 1 1  -16  -13    6 o   24.492   5.9970   8.6001   3.8051   17.635   6.2095   3.1677   4.8151   34.840   7.0663   17.994   7.0470 16.84649 9.979677 
1 1 1  -16  -13    7 o   20.476   6.0839   5.9285   3.4910   2.0434   5.2016   9.1126   4.7090   17.378   7.1407   25.011   6.9565 -7.633089 9.969030 
1 1 1  -16  -13    8 o   30.266   5.1852   12.813   3.9509   14.662   6.1793   11.534   5.1384   31.416   7.6117   28.036   7.0307 3.380562 10.36190 
1 1 1  -16  -13    9 o   37.202   4.3659   18.907   4.1609   15.463   6.0394   22.018   5.7409   32.366   7.3169   39.600   5.7167 -7.233761 9.285343 
1 1 1  -16  -13   10 o   30.159   5.1547   12.750   3.9141   7.7585   5.5968   17.529   5.4758   23.332   7.8083   34.998   6.2191 -11.66537 9.982332 
1 1 1  -16  -13   11 o   20.971   6.0984   6.3104   3.5402   10.593   5.4385   3.1615   4.6636   26.629   7.5005   17.703   6.9347 8.926153 10.21512 
1 1 1  -16  -13   12 o   14.130   5.6250   1.6761   3.1141   5.6952   4.8126  -1.2190   4.0846   20.527   7.2278   13.043   5.8362 7.484179 9.289895 
1 1 1  -16  -13   13 o   72.082   3.4063   69.540   6.4121   56.532   8.6712   85.234   9.5248   63.752   5.2550   78.863   4.6453 -15.11096 7.013845 
1 1 1  -16  -13   14 o   16.618   6.0207   3.4480   3.3644  -0.4554   4.9973   6.6840   4.5501   14.922   6.5783   21.493   7.0342 -6.570119 9.630896 
1 1 1  -16  -13   16 o   39.046   4.2890   21.074   4.3014   20.481   6.1817   21.631   5.9892   37.154   6.6134   38.495   6.1656 -1.341183 9.041658 
1 1 1  -16  -13   17 o   19.654   6.0284   5.6667   3.3889   6.3018   4.7527   5.0098   4.8335   20.790   7.1908   19.357   7.1827 1.433207 10.16354 
1 1 1  -16  -13   18 o   23.361   5.7354   8.1323   3.4733   6.8739   4.7805   9.5392   5.0548   21.347   7.2161   24.629   7.3216 -3.281866 10.27996 
1 1 1  -16  -13   19 o   16.812   5.9694   3.8606   3.2894   4.0363   4.6217   3.6803   4.6826   17.950   6.9388   17.633   6.9360 0.3168373 9.811011 
1 1 1  -16  -12    1 o   55.502   3.8805   41.266   5.5892   44.314   8.2989   38.736   7.5612   56.734   5.6774   53.080   5.5361 3.654797 7.929770 
1 1 1  -16  -12    2 o   30.848   5.2300   13.208   4.0627   12.472   6.2490   13.747   5.3470   29.145   7.9775   30.938   6.8031 -1.793222 10.48440 
1 1 1  -16  -12    3 o   50.132   4.0228   33.739   5.2224   36.757   7.9454   31.444   6.9295   51.505   6.0207   47.751   5.6675 3.754520 8.268559 
1 1 1  -16  -12    4 o   39.505   4.5065   21.183   4.5661   13.218   6.3649   29.629   6.5541   30.008   7.9827   46.406   5.5161 -16.39847 9.703143 
1 1 1  -16  -12    5 o   58.292   3.6309   45.324   5.4999   39.364   7.7749   51.294   7.7810   53.505   5.6498   61.517   4.8835 -8.012516 7.467844 
1 1 1  -16  -12    6 f   60.596   3.6190   48.969   5.7008   52.518   8.5314   46.106   7.6627   62.029   5.3180   58.199   5.0929 3.829933 7.363312 
1 1 1  -16  -12    7 o   38.642   4.3985   20.258   4.3596   13.754   5.9954   27.557   6.3508   30.694   7.5350   44.687   5.5623 -13.99296 9.365691 
1 1 1  -16  -12    8 o   31.607   4.8537   13.761   3.8783   9.9947   5.6410   17.137   5.3408   26.235   7.7178   34.885   6.0836 -8.649849 9.827253 
1 1 1  -16  -12    9 f   44.350   4.0972   26.530   4.6918   30.428   7.0236   23.389   6.3047   46.777   5.8794   40.836   6.0988 5.940651 8.471285 
1 1 1  -16  -12   10 o   35.866   4.4616   17.560   4.0886   16.851   5.9731   18.185   5.6084   34.143   6.9355   35.818   6.2215 -1.675358 9.317065 
1 1 1  -16  -12   11 o   35.514   4.3510   17.219   3.9510   14.900   5.8426   19.173   5.3632   31.880   7.1892   36.944   5.7455 -5.064758 9.203038 
1 1 1  -16  -12   12 o   9.0942   4.3507  -3.8175   2.9271  -4.1594   4.4482  -3.5563   3.8872   11.908   5.5974   11.220   5.2607 0.6882515 7.681510 
1 1 1  -16  -12   13 o   11.338   5.0411  -0.8494   2.9964  -0.2903   4.9044  -1.1823   3.7849   15.042   6.5769   12.577   5.6235 2.464921 8.653308 
1 1 1  -16  -12   15 o   24.165   6.2961   8.5862   4.0132   0.7985   6.8372   12.680   4.9569   18.043   7.8288   29.280   6.6360 -11.23692 10.26288 
1 1 1  -16  -12   16 o   21.313   5.5708   6.5952   3.1354   9.3699   4.7457   4.4460   4.1767   24.950   6.9992   18.506   6.7078 6.443628 9.694476 
1 1 1  -16  -12   17 o   52.510   5.1610   38.727   6.9859   38.727   6.9859   0.0000   0.0000   52.510   5.1610  ?   ?  0.000000 5.161016 
1 1 1  -16  -12   18 f   11.583   5.1394  -0.6404   3.0989   5.9318   4.7322  -5.5752   4.1005   20.374   7.1679   10.431   5.0308 9.943892 8.757143 
1 1 1  -16  -12   19 o   38.123   4.1644   20.196   4.0787   17.304   5.7038   23.223   5.8346   33.707   6.7155   39.874   5.7709 -6.166870 8.854465 
1 1 1  -16  -12   20 o   18.825   6.8940   4.9503   4.4283   4.9503   4.4283   0.0000   0.0000   18.825   6.8940  ?   ?  0.000000 6.894011 
1 1 1  -16  -11    1 o   42.194   4.4261   24.037   4.8046   16.686   6.5371   32.673   7.0855   34.006   7.5571   48.798   5.6655 -14.79185 9.444979 
1 1 1  -16  -11    2 o   15.549   5.9955   2.2946   3.4436   7.0477   5.3161  -1.1415   4.5200   22.834   7.6096   14.047   6.2211 8.786626 9.828952 
1 1 1  -16  -11    3 o   71.349   3.5321   67.444   6.5813   67.111   9.3835   67.766   9.2331   70.441   5.1363   70.839   5.0235 -0.3977509 7.184492 
1 1 1  -16  -11    4 f   46.616   4.0847   29.134   4.9226   38.150   7.3821   21.915   6.6056   52.907   5.4193   39.509   6.6375 13.39785 8.568870 
1 1 1  -16  -11    5 o   22.021   6.1166   6.8134   3.6432   12.029   5.7660   3.3473   4.7003   28.873   7.5584   18.257   7.0139 10.61562 10.31137 
1 1 1  -16  -11    6 o   88.203   3.3681  102.951   7.7582  100.001   10.808  106.088   11.144   86.209   4.8197   88.799   4.8234 -2.590065 6.818745 
1 1 1  -16  -11    7 o   19.541   6.1095   5.2083   3.4619   7.7787   5.2383   3.2151   4.6129   23.653   7.5309   18.006   6.9402 5.646944 10.24112 
1 1 1  -16  -11    8 o   41.563   4.2288   23.278   4.5261   18.198   6.3613   28.486   6.4413   35.707   7.0719   45.557   5.5272 -9.850067 8.975574 
1 1 1  -16  -11    9 o   33.444   4.6309   15.267   3.9361   19.064   6.0064   12.408   5.2109   36.762   6.4939   29.393   6.9057 7.368643 9.479400 
1 1 1  -16  -11   10 o   63.814   3.4825   54.202   5.7817   56.233   8.5535   52.494   7.8454   64.299   5.1367   62.240   4.8654 2.058640 7.075156 
1 1 1  -16  -11   11 o   79.457   3.3084   83.734   6.8651   75.288   9.4453   93.193   9.9955   74.526   4.8800   83.097   4.6243 -8.571701 6.722972 
1 1 1  -16  -11   12 o   38.232   4.2762   19.843   4.1964   20.836   6.0278   18.910   5.8456   38.417   6.2209   36.500   6.3640 1.916729 8.899421 
1 1 1  -16  -11   13 o   33.716   9.7762   17.808   9.1096   17.808   9.1096   0.0000   0.0000   33.716   9.7762  ?   ?  0.000000 9.776189 
1 1 1  -16  -11   15 o   41.389   3.8546   23.207   4.1185   15.407   5.7565   31.386   5.8947   32.291   7.0260   47.745   4.7922 -15.45441 8.504685 
1 1 1  -16  -11   16 o   36.956   4.0792   18.672   3.8714   21.157   5.9383   16.835   5.1055   38.362   6.1341   34.248   5.9227 4.114147 8.526783 
1 1 1  -16  -11   17 o   16.012   5.6453   3.2982   2.9369   1.5667   4.2650   4.8597   4.0501   15.528   6.4316   18.939   6.6330 -3.411325 9.239223 
1 1 1  -16  -11   18 o   44.604   3.7446   27.070   4.3214   28.797   6.4327   25.649   5.8339   44.942   5.6025   42.528   5.3726 2.414097 7.762259 
1 1 1  -16  -11   19 f   12.485   5.2438   0.6830   2.8935   0.9014   4.3434   0.5088   3.8797   14.895   6.3476   13.901   5.9634 0.9941006 8.709393 
1 1 1  -16  -11   20 o   15.957   5.5636   3.4363   2.8479   3.1583   4.1216   3.6902   3.9396   16.690   6.5244   17.130   6.4590 -0.4400768 9.180777 
1 1 1  -16  -10    1 o   25.905   5.8474   9.4127   3.8621   13.528   5.7286   5.9838   5.2291   30.777   7.2472   21.654   7.5396 9.123539 10.45783 
1 1 1  -16  -10    2 o   20.203   6.3546   5.5274   3.7389   4.8790   5.4375   6.1089   5.1495   20.635   7.6259   21.756   7.4872 -1.120739 10.68701 
1 1 1  -16  -10    3 o   23.704   6.3537   7.9010   4.0132   8.7666   5.7996   7.1058   5.5591   25.121   7.9162   23.132   7.7818 1.989479 11.10057 
1 1 1  -16  -10    4 o   22.270   6.2194   6.9312   3.7560   10.588   5.6705   4.0725   5.0135   27.258   7.6522   19.414   7.2930 7.844950 10.57095 
1 1 1  -16  -10    5 o   67.361   3.5273   60.159   6.1835   66.894   9.1349   54.464   8.4007   70.520   4.9924   63.556   5.1044 6.964485 7.139994 
1 1 1  -16  -10    6 f   15.878   6.0089   2.5547   3.4177   7.3501   5.2118  -1.0632   4.5269   23.238   7.5238   14.158   6.2502 9.079982 9.781252 
1 1 1  -16  -10    7 o   14.687   5.8217   1.6876   3.3226   3.6317   5.0064   0.1574   4.4417   18.930   7.2466   14.962   6.3986 3.967685 9.667267 
1 1 1  -16  -10    8 o   74.347   3.4405   73.117   6.6800   72.602   9.4724   73.626   9.4218   73.420   4.9695   73.968   4.9053 -0.5472336 6.982726 
1 1 1  -16  -10    9 o   59.525   3.5072   47.076   5.4278   48.034   7.8065   46.178   7.5520   59.584   5.0649   58.441   4.9963 1.142906 7.114525 
1 1 1  -16  -10   10 o   83.447   3.3222   92.136   7.2399   95.249   10.418   89.228   10.068   84.142   4.7608   81.434   4.7549 2.708061 6.728580 
1 1 1  -16  -10   11 o   41.360   4.1219   23.027   4.3929   24.632   6.2558   21.466   6.1700   42.187   5.8344   39.178   6.2397 3.008736 8.542478 
1 1 1  -16  -10   12 o   68.593   3.3181   62.360   5.9438   67.125   8.7196   58.224   8.1235   70.468   4.7662   65.606   4.7742 4.862320 6.746047 
1 1 1  -16  -10   14 o   32.552   4.4409   14.513   3.6768   8.4238   5.1896   20.651   5.2100   24.167   7.4680   38.586   5.3110 -14.41964 9.163891 
1 1 1  -16  -10   15 o   20.003   5.8430   5.6765   3.2434   1.0266   4.7468   9.7486   4.4420   15.886   6.6965   25.858   6.5658 -9.972744 9.378317 
1 1 1  -16  -10   16 o   40.001   3.9833   21.737   4.1058   23.473   6.1145   20.311   5.5407   40.679   5.9300   37.865   5.7869 2.814152 8.285733 
1 1 1  -16  -10   17 o   23.619   5.3385   8.0056   3.2155   9.1384   4.8179   7.0957   4.3178   24.744   7.0909   22.054   6.8113 2.689886 9.832316 
1 1 1  -16  -10   18 o   17.251   5.6803   4.1017   2.9655   3.0280   4.3418   5.0405   4.0600   17.047   6.6874   19.164   6.6451 -2.116888 9.427498 
1 1 1  -16  -10   19 o   21.530   5.4791   6.7613   3.0884   7.9728   4.6338   5.7930   4.1427   23.003   7.0481   20.088   6.7179 2.915623 9.736829 
1 1 1  -16  -10   20 o   12.448   5.1294   0.9693   2.6936  -1.7533   3.9146   3.4175   3.7121   12.186   5.5571   16.692   6.2746 -4.506145 8.381665 
1 1 1  -16  -10   21 o   56.839   3.2161   43.734   4.7543   44.853   6.7212   42.614   6.7262   56.547   4.5910   54.995   4.7293 1.551357 6.591172 
1 1 1  -16   -9    1 f   81.947   3.5631   88.700   7.6253   82.040   10.577   95.908   11.003   78.142   5.2129   84.606   5.0023 -6.463760 7.224751 
1 1 1  -16   -9    2 o  115.437   3.3901  175.780   10.220  191.318   14.981  162.254   13.977  119.831   4.7873  110.325   4.8513 9.506348 6.815665 
1 1 1  -16   -9    3 o  142.233   3.4249  266.869   12.722  255.156   17.420  280.253   18.622  138.389   4.8202  144.977   4.9184 -6.587097 6.886578 
1 1 1  -16   -9    4 o   32.667   5.0885   14.562   4.1997   14.772   6.1574   14.380   5.7429   32.261   7.4577   31.917   7.0756 0.3436203 10.28012 
1 1 1  -16   -9    5 f   79.666   3.4249   83.730   7.1255   90.563   10.330   77.528   9.8415   82.305   4.8271   76.074   4.9813 6.231857 6.936413 
1 1 1  -16   -9    6 o   46.915   4.0026   29.359   4.8571   30.742   7.0349   28.099   6.7144   47.487   5.7927   45.370   5.7996 2.117310 8.196995 
1 1 1  -16   -9    7 o   39.414   4.3753   20.887   4.4275   18.315   6.4518   23.176   6.0871   36.052   7.1052   41.111   5.8332 -5.059391 9.192929 
1 1 1  -16   -9    8 o   72.584   3.4284   69.584   6.4987   58.364   8.7767   83.202   9.6692   65.824   5.1466   78.839   4.7179 -13.01540 6.981895 
1 1 1  -16   -9    9 o   15.421   5.8646   2.3513   3.2655   0.8294   4.7905   3.6722   4.4631   16.063   6.7469   18.418   6.8885 -2.354675 9.642224 
1 1 1  -16   -9   10 o   35.600   4.5008   17.159   4.0910   19.783   6.1264   15.047   5.4958   37.621   6.4689   32.641   6.6724 4.979954 9.293449 
1 1 1  -16   -9   11 o   15.219   5.8676   2.1813   3.2980   5.8143   4.9945  -0.6277   4.3917   21.245   7.3701   14.226   6.2218 7.018840 9.645187 
1 1 1  -16   -9   14 o   22.862   5.6778   7.4123   3.3745   10.542   5.0214   4.8349   4.5569   26.962   7.0513   19.644   7.0206 7.317810 9.950363 
1 1 1  -16   -9   15 o   13.093   5.3697   0.9650   2.9345   1.3507   4.5266   0.6853   3.8541   15.934   6.6149   14.336   6.0382 1.597325 8.956363 
1 1 1  -16   -9   16 o   18.989   5.7351   5.0646   3.0835   2.8582   4.6783   6.7594   4.1002   17.463   6.9126   21.729   6.6247 -4.266077 9.574480 
1 1 1  -16   -9   17 o   25.096   5.2329   8.9562   3.3185   21.721   5.3717   1.0778   4.2200   39.368   5.3646   15.130   6.3425 24.23805 8.306938 
1 1 1  -16   -9   18 o   24.813   5.2643   8.8139   3.3057   11.940   4.7898   5.9711   4.5678   28.403   6.5856   20.641   7.0534 7.762558 9.649894 
1 1 1  -16   -9   19 o   16.283   5.5407   3.5531   2.8185   5.2884   4.3361   2.2834   3.7090   19.588   6.8631   15.519   6.1511 4.069717 9.216178 
1 1 1  -16   -9   20 o   22.276   5.0370   7.1674   2.8616   7.8385   4.2014   6.5867   3.9083   22.811   6.6464   21.076   6.4754 1.734400 9.279334 
1 1 1  -16   -9   21 o   47.957   3.2559   31.145   4.0535   32.875   5.9544   29.651   5.5337   48.306   4.7828   45.930   4.6787 2.375595 6.690755 
1 1 1  -16   -8    1 f   50.864   4.0766   34.420   5.3696   27.435   7.4015   42.180   7.8017   44.694   6.5344   55.974   5.4043 -11.28036 8.479671 
1 1 1  -16   -8    2 o  106.334   3.3979  148.910   9.4358  152.753   13.414  145.146   13.276  107.248   4.7892  104.516   4.8638 2.732269 6.825946 
1 1 1  -16   -8    3 o   40.285   4.5294   21.768   4.6825   22.057   6.6600   21.485   6.5849   39.985   6.6088   39.446   6.6271 0.5390587 9.359260 
1 1 1  -16   -8    4 o   74.017   3.4327   72.157   6.6353   69.759   9.2931   74.652   9.4771   72.281   4.9530   74.808   4.8777 -2.527092 6.951559 
1 1 1  -16   -8    5 o   48.987   3.9920   31.910   5.0626   24.331   6.9255   40.609   7.4193   42.059   6.5159   54.975   5.2308 -12.91637 8.355751 
1 1 1  -16   -8    6 o   50.041   3.9558   33.289   5.1274   19.425   6.8053   51.495   7.7983   37.248   7.2568   62.062   4.8501 -24.81339 8.728388 
1 1 1  -16   -8    7 o   64.345   3.5627   54.774   5.9633   51.050   8.4195   58.523   8.4475   61.631   5.2822   66.135   4.9264 -4.503925 7.222924 
1 1 1  -16   -8    8 o   24.551   5.8018   8.4066   3.6609   9.7307   5.4082   7.2868   4.9736   26.315   7.5033   23.175   7.3339 3.139769 10.49217 
1 1 1  -16   -8    9 o   62.659   3.5541   52.016   5.7918   49.729   8.2581   54.231   8.1252   60.743   5.2577   63.566   4.9332 -2.823124 7.209682 
1 1 1  -16   -8   10 o   39.034   4.2260   20.466   4.2392   23.060   6.2901   18.308   5.7380   40.897   6.0739   36.288   6.2824 4.609280 8.738436 
1 1 1  -16   -8   11 o   57.431   3.5800   43.810   5.3427   47.419   7.9108   40.783   7.2444   59.232   5.1659   54.922   5.1095 4.310085 7.265861 
1 1 1  -16   -8   13 o   15.721   5.8008   2.7398   3.1439   0.7916   4.7225   4.2904   4.2133   15.860   6.6822   18.812   6.7478 -2.951485 9.496563 
1 1 1  -16   -8   14 o   45.155   3.8097   27.318   4.4505   26.143   6.4352   28.396   6.1618   43.446   5.8178   45.526   5.2807 -2.079899 7.857050 
1 1 1  -16   -8   15 o   31.463   4.6444   13.592   3.7014   10.321   5.1857   16.990   5.2847   26.636   7.2574   34.721   6.0479 -8.085226 9.447096 
1 1 1  -16   -8   16 o   51.774   3.4480   35.840   4.6353   36.954   6.5056   34.691   6.6062   51.996   4.8469   50.243   5.1057 1.752182 7.039880 
1 1 1  -16   -8   17 o   27.633   4.7795   10.656   3.3243   11.962   4.8513   9.4992   4.5642   28.604   6.6247   25.441   6.7560 3.162842 9.462061 
1 1 1  -16   -8   18 o   13.110   5.2017   1.4394   2.6550   3.3597   4.1645   0.1243   3.4462   17.335   6.6156   13.023   5.6044 4.312144 8.670425 
1 1 1  -16   -8   19 o   17.987   5.5617   4.5754   2.8779   1.6052   4.1385   7.3566   4.0047   15.400   6.3534   22.330   6.4840 -6.930093 9.077914 
1 1 1  -16   -8   20 o   46.695   5.2828   30.812   6.3287   30.812   6.3287   0.0000   0.0000   46.695   5.2828  ?   ?  0.000000 5.282795 
1 1 1  -16   -8   21 o   40.425   3.5155   22.256   3.6744   22.693   5.2424   21.833   5.1515   39.922   5.1484   39.137   5.1665 0.7840309 7.293763 
1 1 1  -16   -8   22 o   19.463   6.6408   5.5699   4.0490   5.5699   4.0490   0.0000   0.0000   19.463   6.6408  ?   ?  0.000000 6.640769 
1 1 1  -16   -7    1 o   56.875   5.4329   43.423   7.9714   0.0000   0.0000   43.423   7.9714  ?   ?    56.875   5.4329 0.000000 5.432945 
1 1 1  -16   -7    2 o   66.354   3.7192   58.179   6.4189   58.058   8.9536   58.308   9.2070   65.902   5.2459   66.003   5.3885 -0.1009674 7.520299 
1 1 1  -16   -7    3 o   50.070   4.0605   33.290   5.2637   29.931   7.6394   36.326   7.2629   46.868   6.4096   51.991   5.4293 -5.123447 8.399958 
1 1 1  -16   -7    4 o   35.242   5.0292   16.795   4.4974   21.159   6.7741   13.355   6.0142   39.140   6.8784   30.832   7.5334 8.307541 10.20122 
1 1 1  -16   -7    5 o   32.572   5.1841   14.425   4.2619   13.422   6.2746   15.284   5.8069   30.871   7.7845   33.118   6.9364 -2.246527 10.42648 
1 1 1  -16   -7    6 o  107.517   3.3233  152.064   9.3311  152.004   13.316  152.122   13.080  107.081   4.7617  107.152   4.6741 -0.7103729E-01 6.672452 
1 1 1  -16   -7    7 o   81.819   3.3915   88.116   7.2468   81.420   9.9074   95.821   10.627   78.172   4.8774   84.847   4.8161 -6.675423 6.854426 
1 1 1  -16   -7    8 f   31.944   5.0301   13.884   4.0575   12.537   5.7858   15.188   5.6918   29.810   7.4522   32.973   6.8343 -3.163290 10.11148 
1 1 1  -16   -7    9 o   83.805   3.2995   92.502   7.2213   93.259   10.311   91.774   10.117   83.639   4.7399   82.987   4.6874 0.6520844 6.666215 
1 1 1  -16   -7   10 o   62.075   3.5514   51.029   5.7334   55.412   8.3516   47.122   7.8850   64.260   5.0163   59.184   5.1530 5.076477 7.191457 
1 1 1  -16   -7   13 o   33.364   4.5426   15.129   3.8551   12.419   5.4998   17.747   5.4053   29.424   7.2131   35.709   6.0096 -6.285305 9.388507 
1 1 1  -16   -7   14 o   29.860   4.9567   12.288   3.7296   9.8827   5.1697   14.899   5.3859   26.227   7.2867   32.393   6.5909 -6.166094 9.825308 
1 1 1  -16   -7   15 o   57.528   3.4281   44.061   5.1268   43.354   7.2932   44.751   7.2084   56.460   4.9980   57.433   4.8514 -0.9734459 6.965310 
1 1 1  -16   -7   16 o   76.976   3.1355   78.541   6.3032   81.140   9.0081   76.048   8.8229   77.530   4.4680   75.020   4.5246 2.510483 6.358843 
1 1 1  -16   -7   17 o   13.041   5.3231   1.0468   2.8667   6.7743   4.3862  -3.2240   3.7875   21.832   6.8848   11.228   5.2412 10.60337 8.652794 
1 1 1  -16   -7   18 o   25.641   5.0748   9.2977   3.2779   11.709   4.8481   7.2672   4.4489   28.211   6.6831   22.386   6.9139 5.825258 9.615963 
1 1 1  -16   -7   19 o   12.150   5.1752   0.2899   2.8846  -0.5673   4.1798   1.0693   3.9859   13.633   6.0127   14.717   6.1665 -1.084094 8.612725 
1 1 1  -16   -7   20 o   37.404   3.9923   19.187   3.8396   21.857   5.7560   17.047   5.1537   38.960   5.8370   34.252   5.9791 4.708282 8.355865 
1 1 1  -16   -7   21 f   22.142   5.1477   7.1189   2.9202   5.3945   4.1124   8.8728   4.1474   19.471   6.6914   24.248   6.4406 -4.777172 9.287452 
1 1 1  -16   -7   22 o   36.809   3.7493   18.656   3.5538   13.151   4.8885   24.825   5.1754   29.324   6.5489   41.847   4.8240 -12.52314 8.133849 
1 1 1  -16   -6    1 o  106.502   4.8332  150.143   13.443  150.143   13.443   0.0000   0.0000  106.502   4.8332  ?   ?  0.000000 4.833230 
1 1 1  -16   -6    2 o   78.559   3.5627   81.178   7.3091   90.325   10.687   73.141   10.019   82.434   4.9878   74.086   5.2113 8.347206 7.213612 
1 1 1  -16   -6    3 o   29.989   5.7901   12.357   4.3705   17.806   6.6968   8.3137   5.7682   35.747   7.4167   24.912   7.8996 10.83450 10.83560 
1 1 1  -16   -6    4 o   87.776   3.3987  101.281   7.7908   94.016   10.582  109.881   11.513   84.148   4.8356   90.984   4.8628 -6.835815 6.857869 
1 1 1  -16   -6    5 o   27.751   5.7715   10.619   4.0465   12.475   5.9046   8.9751   5.5566   29.842   7.5660   25.603   7.6911 4.238628 10.78877 
1 1 1  -16   -6    6 o   91.257   3.3578  109.489   8.0023  101.700   10.924  118.508   11.755   87.514   4.7983   94.495   4.7790 -6.980995 6.772160 
1 1 1  -16   -6    7 o   68.267   3.4976   61.482   6.2145   54.019   8.4932   70.082   9.1174   63.586   5.1591   72.570   4.8385 -8.983917 7.073018 
1 1 1  -16   -6    8 f   22.453   6.0384   6.9733   3.6178   7.3075   5.1197   6.6400   5.1129   23.373   7.4455   22.565   7.4600 0.8072338 10.53980 
1 1 1  -16   -6    9 o   63.258   3.5063   52.868   5.7697   48.456   7.9685   57.731   8.3651   60.149   5.1217   65.754   4.9068 -5.604561 7.092827 
1 1 1  -16   -6   10 o   70.617   3.4284   65.715   6.3226   74.548   9.2255   57.892   8.6822   74.758   4.7500   65.734   5.0975 9.024040 6.967574 
1 1 1  -16   -6   13 o   17.736   5.9861   4.0322   3.2897   2.3128   4.9835   5.3600   4.3794   17.616   7.0804   20.329   6.9065 -2.713120 9.891025 
1 1 1  -16   -6   14 o   23.587   5.8358   7.8443   3.5750   7.7231   5.0527   7.9658   5.0591   23.540   7.3843   23.844   7.3743 -0.3032417 10.43591 
1 1 1  -16   -6   15 o   30.785   4.4765   12.942   3.4935   12.094   4.8935   13.823   4.9891   29.089   6.5938   31.228   6.3343 -2.138889 9.143387 
1 1 1  -16   -6   16 o   59.706   3.3567   47.457   5.2126   47.367   7.5645   47.539   7.1931   58.991   4.9561   59.224   4.6891 -0.2332001 6.822816 
1 1 1  -16   -6   17 o   64.479   3.2938   55.401   5.5280   59.276   8.0277   51.907   7.6234   66.036   4.6854   61.734   4.7655 4.301979 6.683043 
1 1 1  -16   -6   18 o   71.439   3.1684   67.925   5.9110   67.935   8.3720   67.915   8.3469   70.600   4.5652   70.598   4.5516 0.1792908E-02 6.446537 
1 1 1  -16   -6   19 o   11.650   5.0161   0.0223   2.7635  -0.0215   4.4002   0.0508   3.5512   14.416   6.2678   13.123   5.6681 1.292818 8.450541 
1 1 1  -16   -6   20 o   17.038   5.8268   3.9166   3.1173   4.3119   4.6012   3.5812   4.2382   18.624   6.9886   17.517   6.6765 1.106970 9.665261 
1 1 1  -16   -6   21 o   28.830   4.3951   11.638   3.2044   14.278   4.8742   9.6281   4.2527   31.048   6.2281   25.305   6.4238 5.742741 8.947324 
1 1 1  -16   -6   22 o   16.394   5.3989   3.7727   2.6789   4.8855   4.0610   2.9154   3.5644   18.667   6.6323   15.883   6.1065 2.783115 9.015307 
1 1 1  -16   -6   23 o   22.558   8.3842   8.0030   6.5913   8.0030   6.5913   0.0000   0.0000   22.558   8.3842  ?   ?  0.000000 8.384192 
1 1 1  -16   -5    1 o   41.433   4.5883   22.941   4.8813   20.367   6.9677   25.422   6.8406   38.371   7.2182   43.252   6.2363 -4.880795 9.539101 
1 1 1  -16   -5    2 o   75.127   5.0542   75.040   9.8586   0.0000   0.0000   75.040   9.8586  ?   ?    75.127   5.0542 0.000000 5.054249 
1 1 1  -16   -5    3 o   81.274   3.4277   86.800   7.2753   83.841   10.214   89.847   10.365   79.458   4.9468   82.292   4.8445 -2.834053 6.923880 
1 1 1  -16   -5    4 o   94.458   3.3669  117.225   8.3055  112.386   11.516  122.471   11.990   92.073   4.8059   96.250   4.7700 -4.176697 6.771268 
1 1 1  -16   -5    5 o   30.817   5.4221   12.957   4.2043   14.247   6.0985   11.789   5.8041   31.929   7.4500   29.054   7.5726 2.875025 10.62291 
1 1 1  -16   -5    6 o   67.492   3.5598   60.075   6.2522   68.689   9.1551   52.546   8.5589   71.874   4.9068   62.727   5.2737 9.147556 7.203375 
1 1 1  -16   -5    7 o   82.439   3.4135   89.355   7.3489   91.357   10.405   87.363   10.381   82.939   4.8245   81.071   4.9267 1.867928 6.895512 
1 1 1  -16   -5    8 o   19.803   6.2709   5.1829   3.6359   3.1174   5.2470   7.0908   5.0430   18.907   7.3697   23.099   7.3928 -4.191971 10.43870 
1 1 1  -16   -5    9 o   52.078   3.8656   35.956   5.2199   40.103   7.5527   32.165   7.2224   54.652   5.3608   48.774   5.7829 5.877556 7.885415 
1 1 1  -16   -5   10 o   33.639   5.1111   15.375   4.3487   11.409   6.2082   19.195   6.0935   28.484   8.0105   37.284   6.4941 -8.799913 10.31222 
1 1 1  -16   -5   13 o   39.886   4.2923   21.395   4.4006   19.168   6.1974   23.660   6.2497   36.986   6.6612   41.448   5.9440 -4.461864 8.927593 
1 1 1  -16   -5   14 o   14.095   5.6026   1.5193   3.0849   4.0163   4.8032  -0.2339   4.0248   19.090   7.1449   13.931   6.0255 5.158929 9.346484 
1 1 1  -16   -5   15 o   57.236   3.5046   43.598   5.2132   41.493   7.2479   45.854   7.5039   55.263   5.0790   58.154   4.9893 -2.891224 7.119625 
1 1 1  -16   -5   16 o   52.305   3.5792   36.529   4.8597   36.627   6.8980   36.433   6.8475   51.766   5.1717   51.639   5.1462 0.1278915 7.295864 
1 1 1  -16   -5   17 o   74.676   3.2045   74.012   6.2494   70.281   8.7021   77.985   8.9805   71.995   4.6533   75.912   4.5510 -3.917519 6.508801 
1 1 1  -16   -5   18 o   91.752   3.1680  111.987   7.5908  111.605   10.873  112.351   10.602   90.563   4.6126   91.082   4.4572 -0.5194473 6.414289 
1 1 1  -16   -5   19 o   13.717   5.4853   1.5236   2.9746   0.7245   4.3590   2.2199   4.0692   14.983   6.3713   15.997   6.4092 -1.014480 9.037251 
1 1 1  -16   -5   20 o   12.897   5.3894   0.7737   3.0327  -2.3306   4.3786   3.6359   4.2044   12.704   5.8248   17.568   6.6608 -4.863456 8.848466 
1 1 1  -16   -5   21 o   25.972   4.9327   9.6373   3.2233   12.887   5.2067   7.6177   4.1044   29.083   6.9502   22.537   6.5700 6.545637 9.563989 
1 1 1  -16   -5   22 o   24.856   4.8635   8.8939   3.0439   8.9976   4.5636   8.8109   4.0853   24.120   6.8979   24.064   6.3925 0.5572319E-01 9.404529 
1 1 1  -16   -5   23 f   41.771   5.1160   25.148   5.4641   25.148   5.4641   0.0000   0.0000   41.771   5.1160  ?   ?  0.000000 5.115981 
1 1 1  -16   -4    1 o   21.178   6.7900   5.8752   4.2526   4.4092   6.0397   7.3166   5.9889   21.057   7.9835   23.964   8.0769 -2.906790 11.35660 
1 1 1  -16   -4    2 o   42.270   6.4127   24.319   6.8567   24.319   6.8567   0.0000   0.0000   42.270   6.4127  ?   ?  0.000000 6.412704 
1 1 1  -16   -4    3 o  118.295   3.4454  183.828   10.644  185.542   15.054  182.114   15.052  118.493   4.8647  117.380   4.9103 1.113022 6.912069 
1 1 1  -16   -4    4 o   56.727   3.9435   42.555   5.8058   41.730   8.1968   43.385   8.2246   55.790   5.7062   56.922   5.6055 -1.131676 7.998875 
1 1 1  -16   -4    5 o   39.676   4.6264   21.058   4.7036   32.142   7.0229   12.041   6.3342   48.909   5.5992   29.389   8.0264 19.51953 9.786430 
1 1 1  -16   -4    6 o   83.524   3.4294   91.679   7.4805  101.990   10.823   82.247   10.351   87.718   4.7420   78.659   5.0660 9.058647 6.939102 
1 1 1  -16   -4    7 o   62.167   3.7244   51.040   6.0187   52.139   8.7894   50.069   8.2588   62.440   5.4446   61.240   5.2137 1.200665 7.538283 
1 1 1  -16   -4    8 o  112.197   3.3084  165.445   9.6938  177.816   14.201  154.651   13.265  115.937   4.6903  108.119   4.6980 7.817482 6.638541 
1 1 1  -16   -4    9 o   25.133   6.0808   8.7697   3.9479   13.909   6.1148   5.0964   5.1698   31.471   7.5392   20.859   7.4754 10.61147 10.61703 
1 1 1  -16   -4   10 o   44.407   4.2992   26.310   4.9234   29.082   7.1423   23.801   6.7960   46.251   6.0589   41.655   6.4561 4.595711 8.853922 
1 1 1  -16   -4   13 o   29.420   5.5470   11.994   4.1056   16.910   6.1785   8.1075   5.4939   34.580   7.0801   24.278   7.7106 10.30205 10.46809 
1 1 1  -16   -4   14 o   58.559   3.6036   45.587   5.4842   48.932   7.8466   42.393   7.6681   60.179   5.0392   55.878   5.3189 4.300411 7.326964 
1 1 1  -16   -4   15 o   75.691   3.3495   75.852   6.6210   71.309   9.1465   80.854   9.5967   72.699   4.8454   77.470   4.7666 -4.770767 6.796959 
1 1 1  -16   -4   16 o   65.843   3.3843   57.649   5.7997   54.618   8.1162   60.813   8.2907   63.441   4.9377   67.045   4.7661 -3.604378 6.862695 
1 1 1  -16   -4   17 o   72.626   3.2838   70.042   6.2282   68.664   8.7503   71.457   8.8668   71.129   4.7378   72.587   4.7028 -1.457565 6.675562 
1 1 1  -16   -4   18 o   63.216   3.4814   53.485   5.7252   52.145   8.0583   54.851   8.1356   61.596   5.0540   63.237   4.9663 -1.640366 7.085730 
1 1 1  -16   -4   19 o   11.565   5.1108  -0.6441   3.0343  -1.8916   4.4504   0.4395   4.1477   13.175   5.9759   14.437   6.1790 -1.262329 8.595950 
1 1 1  -16   -4   20 f   44.518   3.6255   26.853   4.1785   29.050   6.2327   25.059   5.6315   45.379   5.3629   42.194   5.2223 3.185837 7.485500 
1 1 1  -16   -4   21 o   18.632   5.7080   5.0083   3.0394   8.2438   4.7491   2.7639   3.9555   23.288   7.1353   16.252   6.3805 7.036247 9.572000 
1 1 1  -16   -4   22 o   15.032   5.5608   2.7655   2.8928   1.9755   4.3967   3.3685   3.8413   15.829   6.5411   16.702   6.3586 -0.8732500 9.122389 
1 1 1  -16   -4   23 o   33.310   3.9388   15.462   3.3601   16.652   5.2409   14.632   4.3784   33.091   6.2946   31.480   5.5274 1.610846 8.377000 
1 1 1  -16   -3    1 o   41.366   4.7770   22.883   5.0656   35.965   7.6187   12.518   6.7818   51.764   5.7321   29.996   8.3501 21.76821 10.12824 
1 1 1  -16   -3    2 o   79.986   3.5205   84.047   7.3538   81.063   10.094   87.422   10.735   78.167   4.9707   81.155   5.0910 -2.988838 7.115206 
1 1 1  -16   -3    3 f   89.205   3.9946  104.725   9.3059  106.386   15.738  103.832   11.539   89.004   6.8231   88.489   5.0139 0.5146790 8.467224 
1 1 1  -16   -3    4 o  179.187   3.6332  422.017   17.001  423.457   23.915  420.546   24.174  178.916   5.1184  178.266   5.1926 0.6496735 7.291153 
1 1 1  -16   -3    5 o   18.771   6.4875   4.2785   3.8682   3.0011   5.6978   5.3706   5.2683   19.389   7.6433   21.317   7.5561 -1.927771 10.74779 
1 1 1  -16   -3    6 o   26.040   6.2182   9.3871   4.1704   2.0327   5.6949   17.892   6.1240   18.529   7.5261   36.038   6.7552 -17.50888 10.11312 
1 1 1  -16   -3    7 o   47.965   4.3153   30.587   5.3476   27.877   7.5196   33.360   7.6065   45.238   6.5561   49.722   5.9776 -4.484726 8.872150 
1 1 1  -16   -3    8 o   36.758   4.9441   18.200   4.6256   7.7279   6.2910   30.525   6.8249   24.529   8.2781   47.609   5.5960 -23.07993 9.992068 
1 1 1  -16   -3    9 o  109.671   3.3509  158.144   9.5973  155.064   13.297  161.493   13.867  108.237   4.7040  110.425   4.8085 -2.187897 6.726767 
1 1 1  -16   -3   10 f   43.379   4.2357   25.092   4.7371   23.010   6.5290   27.407   6.8838   41.004   6.2986   44.905   6.0217 -3.900997 8.713969 
1 1 1  -16   -3   13 o   30.415   7.0821   13.127   5.5204   7.5143   7.7198   19.001   7.8972   24.865   9.1030   36.254   8.4904 -11.38828 12.44797 
1 1 1  -16   -3   14 o   74.612   3.3660   73.595   6.5587   66.980   9.0352   80.963   9.5356   70.525   4.9369   77.665   4.7239 -7.139633 6.832849 
1 1 1  -16   -3   15 o   57.284   3.6990   43.741   5.5041   43.537   7.8564   43.938   7.7135   56.513   5.3885   56.832   5.2566 -0.3188171 7.527850 
1 1 1  -16   -3   16 o   29.863   5.1963   12.388   3.9053   13.005   5.9069   11.909   5.2052   29.844   7.5681   28.705   7.0054 1.138660 10.31265 
1 1 1  -16   -3   17 o   97.493   3.2421  126.159   8.2545  125.381   11.389  127.020   11.980   96.455   4.5215   96.940   4.7322 -0.4848557 6.545075 
1 1 1  -16   -3   18 o   16.641   6.0290   3.3546   3.3736   1.0002   4.9359   5.4187   4.6216   16.110   6.8118   20.203   7.0851 -4.092661 9.828483 
1 1 1  -16   -3   19 o   27.929   5.1488   11.039   3.6170   9.8083   5.1325   12.253   5.0982   25.585   7.3146   28.717   6.8869 -3.132259 10.04649 
1 1 1  -16   -3   20 o   29.346   4.7565   12.108   3.5205   9.0002   5.1017   14.933   4.8642   24.379   7.3800   32.029   6.0369 -7.649174 9.534588 
1 1 1  -16   -3   21 o   32.715   4.4280   14.943   3.6859   19.193   5.9375   12.278   4.7014   35.882   6.5786   28.615   6.4461 7.267221 9.210320 
1 1 1  -16   -3   22 o   42.049   3.6479   24.200   3.9661   25.374   5.8367   23.192   5.4060   41.928   5.4600   40.185   5.2790 1.742718 7.594720 
1 1 1  -16   -3   23 o   26.257   4.7153   9.9502   3.1145   10.098   4.6962   9.8340   4.1611   25.229   6.9198   25.223   6.3278 0.5798340E-02 9.376816 
1 1 1  -16   -3   24 o   16.484   6.4512   3.3126   4.0330   3.3126   4.0330   0.0000   0.0000   16.484   6.4512  ?   ?  0.000000 6.451157 
1 1 1  -16   -2    1 o   66.262   3.6822   57.884   6.3468   58.164   8.8556   57.588   9.1009   66.120   5.1697   65.747   5.3468 0.3729706 7.437315 
1 1 1  -16   -2    2 o   28.697   5.9044   11.322   4.2774   21.385   6.7367   4.5251   5.5366   39.510   6.7726   20.685   7.6850 18.82572 10.24339 
1 1 1  -16   -2    3 o   61.310   4.4860   49.822   7.1327   47.159   8.8901   54.635   11.950   59.338   5.8115   63.462   7.3460 -4.124344 9.366789 
1 1 1  -16   -2    4 f   35.785   5.1551   17.275   4.6787   18.275   6.6531   16.297   6.5809   36.333   7.2656   34.209   7.5669 2.123699 10.49033 
1 1 1  -16   -2    5 o  106.113   3.3654  147.871   9.3261  150.720   13.369  145.171   13.016  106.819   4.7923  104.843   4.7540 1.975204 6.750317 
1 1 1  -16   -2    6 o   76.797   3.4956   77.499   7.0107   83.589   9.9691   71.541   9.8610   79.388   4.8314   73.334   5.1824 6.054031 7.085157 
1 1 1  -16   -2    7 o   13.571   5.8312  -0.1955   3.7204   1.2647   5.2207  -1.7023   5.3032   17.239   7.1260   15.142   6.7207 2.096656 9.795297 
1 1 1  -16   -2    8 o   74.741   3.5567   73.474   6.9422   76.315   9.8049   70.617   9.8307   75.752   4.9841   72.796   5.2054 2.955803 7.206800 
1 1 1  -16   -2    9 o   31.456   5.6640   13.555   4.4818   9.3976   5.8979   19.235   6.8945   26.185   7.9369   37.168   7.3634 -10.98264 10.82657 
1 1 1  -16   -2   10 o   37.915   4.8153   19.348   4.6604   17.671   6.6575   20.960   6.5260   35.537   7.4135   39.003   6.6453 -3.466179 9.955873 
1 1 1  -16   -2   11 f   64.133   3.7037   54.419   6.1768   43.002   8.2406   69.058   9.3313   56.468   5.6644   71.907   5.0002 -15.43921 7.555646 
1 1 1  -16   -2   14 o   81.865   6.6589   92.289   14.113   0.0000   0.0000   92.289   14.113  ?   ?    81.865   6.6589 0.000000 6.658858 
1 1 1  -16   -2   15 o   46.772   4.1780   29.397   5.0495   27.862   6.9215   31.144   7.3830   44.834   6.0674   47.424   6.1029 -2.589798 8.605778 
1 1 1  -16   -2   16 o   55.312   3.7975   40.935   5.4523   45.481   7.7758   36.538   7.6472   57.721   5.2147   51.424   5.7953 6.296528 7.796109 
1 1 1  -16   -2   17 o   51.207   3.7687   35.187   5.0044   41.090   7.3259   30.022   6.8525   54.726   5.1879   46.438   5.7751 8.287605 7.763180 
1 1 1  -16   -2   18 o   18.810   6.1294   4.8601   3.4563   1.3502   4.9712   8.1444   4.8087   16.435   6.8864   23.646   7.1665 -7.211290 9.938876 
1 1 1  -16   -2   19 o   35.646   4.4068   17.508   4.0150   23.767   5.9749   12.355   5.4215   40.925   5.7491   28.664   7.2403 12.26066 9.245234 
1 1 1  -16   -2   20 o   30.125   4.8262   12.784   3.6688   12.804   5.6532   12.769   4.8222   28.872   7.4484   29.324   6.4703 -0.4521332 9.866235 
1 1 1  -16   -2   21 o   18.712   5.9453   5.0483   3.2660   11.273   5.4600   1.5801   4.0756   26.849   7.4988   15.159   6.2837 11.68929 9.783553 
1 1 1  -16   -2   22 f   17.423   5.7284   4.3332   3.0163   2.2021   4.5601   5.9907   4.0217   16.180   6.6715   20.073   6.6153 -3.893503 9.395228 
1 1 1  -16   -2   23 f   43.738   5.1137   27.654   5.7308   27.654   5.7308   0.0000   0.0000   43.738   5.1137  ?   ?  0.000000 5.113739 
1 1 1  -16   -2   24 o   27.348   4.6078   10.830   3.1739   8.7965   4.3379   13.174   4.6562   23.412   6.7340   29.066   6.3147 -5.653543 9.231586 
1 1 1  -16   -1    1 o   69.162   3.7143   63.054   6.6840   64.964   9.5189   61.196   9.3877   69.879   5.2546   67.789   5.3462 2.090294 7.496172 
1 1 1  -16   -1    2 o   37.646   5.1050   19.069   4.8895   29.443   7.3337   10.766   6.5605   46.674   6.1677   28.022   8.3434 18.65172 10.37560 
1 1 1  -16   -1    3 o   43.395   4.6008   25.114   5.1344   21.514   7.1531   28.940   7.3743   39.520   7.1959   46.238   6.2686 -6.717831 9.543378 
1 1 1  -16   -1    4 o   21.795   6.7896   6.3202   4.2799   8.4219   5.9280   4.0321   6.1854   25.166   8.0112   20.866   8.0382 4.300062 11.34870 
1 1 1  -16   -1    5 o  110.110   3.4759  159.286   9.9952  156.828   13.760  162.030   14.543  108.947   4.8364  110.685   5.0311 -1.738770 6.978745 
1 1 1  -16   -1    6 o  130.986   3.4409  225.417   11.770  225.020   16.475  225.831   16.822  130.482   4.8347  130.686   4.9290 -0.2039032 6.904327 
1 1 1  -16   -1    7 o   57.153   4.0202   43.233   5.9622   41.286   8.2739   45.336   8.5992   55.441   5.8004   58.139   5.7386 -2.697968 8.159428 
1 1 1  -16   -1    8 o  142.675   3.4725  267.657   12.938  271.104   18.235  264.163   18.360  143.109   4.8793  141.225   4.9782 1.883331 6.970658 
1 1 1  -16   -1    9 o   47.915   4.3528   30.571   5.3873   37.107   7.7936   24.589   7.4553   52.470   5.7837   42.248   7.0025 10.22226 9.082225 
1 1 1  -16   -1   10 o   49.482   4.1579   32.559   5.3232   30.351   7.3729   34.964   7.6935   47.264   6.1169   50.842   5.9044 -3.577957 8.501632 
1 1 1  -16   -1   11 o  147.668   3.4419  287.214   13.273  276.844   18.328  298.651   19.249  144.358   4.8615  149.907   4.9168 -5.548386 6.914448 
1 1 1  -16   -1   12 o   86.903   3.5001   99.623   7.9435   99.546   11.094   99.704   11.379   86.304   4.9426   86.321   5.0701 -0.1723480E-01 7.080649 
1 1 1  -16   -1   16 o   26.661   5.7343   10.053   3.8740   7.3253   5.5321   12.678   5.4269   23.089   7.7628   29.559   7.1158 -6.469980 10.53073 
1 1 1  -16   -1   17 o   64.690   3.5058   55.892   5.9007   55.285   8.4677   56.466   8.2271   63.528   5.1482   64.328   4.9349 -0.7996788 7.131424 
1 1 1  -16   -1   18 o   14.352   5.8048   1.5077   3.3724   2.0354   5.0040   1.0685   4.5647   17.038   7.0027   15.638   6.5781 1.400158 9.607755 
1 1 1  -16   -1   19 o   52.524   3.7490   37.311   5.1085   47.098   7.7288   29.719   6.8077   58.195   5.1383   45.734   5.8327 12.46088 7.773137 
1 1 1  -16   -1   20 o   17.918   5.9846   4.4614   3.2877   4.7340   5.5163   4.3112   4.0943   19.688   7.5892   18.217   6.6354 1.471523 10.08088 
1 1 1  -16   -1   21 o   16.801   5.7753   3.8566   3.0635   4.6101   4.9073   3.3753   3.9215   18.968   7.1951   16.846   6.4219 2.122055 9.644189 
1 1 1  -16   -1   22 o   23.539   5.3048   8.1644   3.1830   10.872   5.1231   6.4621   4.0621   26.180   7.2467   20.667   6.6372 5.512991 9.826838 
1 1 1  -16   -1   23 o   25.876   4.7509   9.7230   3.0922   10.147   4.5743   9.3658   4.1961   25.255   6.7891   24.434   6.4728 0.8210869 9.380274 
1 1 1  -16   -1   24 o   21.636   5.4363   7.1181   3.0679   9.5042   4.6204   5.2365   4.1030   24.137   6.9520   18.682   6.6634 5.454662 9.629670 
1 1 1  -16    0    1 f   59.551   3.9794   46.869   6.1531   50.410   8.7354   43.382   8.6685   61.445   5.5021   56.862   5.9245 4.583206 8.085339 
1 1 1  -16    0    2 o   99.579   3.4844  130.254   9.0613  132.283   12.760  128.189   12.870  100.066   4.8828   98.348   5.0276 1.718246 7.008508 
1 1 1  -16    0    3 o  126.047   3.4940  208.715   11.501  212.679   16.193  204.680   16.338  126.872   4.8873  124.421   5.0282 2.451363 7.012041 
1 1 1  -16    0    4 f   75.031   5.3297   74.922   10.375   0.0000   0.0000   74.922   10.375  ?   ?    75.031   5.3297 0.000000 5.329652 
1 1 1  -16    0    5 o   68.785   3.8078   62.429   6.8135   62.562   9.7120   62.299   9.5612   68.482   5.4763   68.357   5.3999 0.1247711 7.690829 
1 1 1  -16    0    6 o   85.514   5.0315   97.086   11.187   97.086   11.187   0.0000   0.0000   85.514   5.0315  ?   ?  0.000000 5.031550 
1 1 1  -16    0    7 o   97.896   3.4442  125.961   8.8054  114.713   12.006  139.056   12.954   92.971   4.9628  102.534   4.8376 -9.563629 6.930468 
1 1 1  -16    0    8 o  188.379   3.7029  467.128   18.217  450.161   24.975  486.417   26.629  184.213   5.1914  191.408   5.3272 -7.195129 7.438439 
1 1 1  -16    0    9 o  132.018   3.4191  229.267   11.788  227.799   16.625  230.750   16.717  131.106   4.8557  131.954   4.8510 -0.8482666 6.863657 
1 1 1  -16    0   10 o  106.477   3.3977  149.208   9.4480  145.648   13.052  153.128   13.694  104.801   4.7688  107.419   4.8816 -2.617882 6.824328 
1 1 1  -16    0   11 o  115.206   3.3979  174.827   10.223  177.767   14.408  171.847   14.507  115.685   4.7692  113.694   4.8860 1.990379 6.827742 
1 1 1  -16    0   12 o  108.908   3.3705  156.396   9.5863  160.587   13.594  152.250   13.521  109.837   4.7390  106.902   4.8432 2.934288 6.776029 
1 1 1  -16    0   13 o   18.156   6.3361   4.0697   3.6940   8.2616   5.4783   0.5748   5.0022   24.440   7.6927   16.168   6.8481 8.272367 10.29924 
1 1 1  -16    0   14 o   31.696   5.7273   13.989   4.5662   18.795   6.5303   9.3910   6.3873   36.337   7.1362   25.871   8.3243 10.46649 10.96448 
1 1 1  -16    0   19 o   68.116   5.1171   64.538   9.0361   60.797   13.483   67.589   12.175   63.007   8.4035   68.013   6.9524 -5.006145 10.90661 
1 1 1  -16    0   20 o   23.458   8.0175   8.3325   5.9019   8.3325   5.9019   0.0000   0.0000   23.458   8.0175  ?   ?  0.000000 8.017485 
1 1 1  -16    0   21 o   8.6144   4.1639  -4.1773   2.8470  -0.3835   4.9524  -6.0499   3.4794   14.681   6.5064   9.0442   4.4233 5.637093 7.867573 
1 1 1  -16    0   22 o   10.706   4.8800  -1.3947   3.0145   3.9071   4.5990  -5.3886   3.9916   17.764   6.9065   10.229   4.9409 7.535677 8.491895 
1 1 1  -16    0   23 o   15.368   5.7076   3.0579   3.0534   4.0646   4.4191   2.1381   4.2240   17.582   6.7883   15.484   6.4060 2.098021 9.333654 
1 1 1  -16    0   24 o   24.580   5.3551   9.1369   3.3403   10.091   4.7568   8.2085   4.6915   24.740   7.0310   22.333   7.1288 2.407749 10.01269 
1 1 1  -16    1    1 o   77.257   3.6399   78.451   7.3438   74.988   10.135   82.279   10.656   75.104   5.1992   78.682   5.2155 -3.577789 7.364326 
1 1 1  -16    1    2 o   68.135   3.6894   61.208   6.5402   54.018   8.9832   69.317   9.5405   63.621   5.4597   72.219   5.0912 -8.598148 7.465137 
1 1 1  -16    1    3 o   45.209   4.5875   27.241   5.3412   33.480   7.7360   21.556   7.3835   49.825   6.0708   39.482   7.4337 10.34359 9.597616 
1 1 1  -16    1    4 o   29.134   8.1181   11.805   6.4069   11.805   6.4069   0.0000   0.0000   29.134   8.1181  ?   ?  0.000000 8.118124 
1 1 1  -16    1    5 o   25.588   6.6243   9.0720   4.4612   6.5022   6.1427   11.940   6.4897   23.193   8.1658   29.285   8.1741 -6.092035 11.55402 
1 1 1  -16    1    6 o   41.203   4.9068   22.763   5.1760   14.727   7.5017   30.065   7.1510   32.361   8.6920   47.184   5.9346 -14.82227 10.52480 
1 1 1  -16    1    7 o   78.392   3.6329   80.850   7.4374   83.226   10.651   78.589   10.391   79.067   5.1868   76.816   5.2103 2.250595 7.351876 
1 1 1  -16    1    8 o   30.861   5.9484   13.111   4.6203   21.372   7.0568   6.9136   6.1126   39.289   7.1407   23.538   8.1541 15.75154 10.83879 
1 1 1  -16    1    9 o   22.978   6.7682   7.2316   4.3357   7.4436   6.2247   7.0319   6.0425   24.130   8.2339   23.583   8.1108 0.5473289 11.55777 
1 1 1  -16    1   10 o   69.093   3.6716   63.107   6.6011   61.869   9.1652   64.441   9.5155   67.993   5.2011   69.370   5.2924 -1.376869 7.420307 
1 1 1  -16    1   11 o   70.264   3.7632   65.374   6.8803   59.996   9.3440   71.743   10.169   66.809   5.4017   73.107   5.3636 -6.298088 7.612268 
1 1 1  -16    1   12 o   36.653   5.3189   18.336   4.9425   22.806   6.9850   13.855   6.9946   40.443   6.8585   31.047   8.4160 9.395655 10.85672 
1 1 1  -16    1   13 o   20.886   6.8139   5.8411   4.2708   13.667   6.1272  -1.5534   5.9560   30.824   7.6482   16.022   7.1162 14.80182 10.44678 
1 1 1  -16    1   14 o   55.166   4.0020   40.719   5.7263   36.674   7.7337   45.627   8.5197   51.641   5.8371   57.712   5.7285 -6.071335 8.178458 
1 1 1  -16    1   15 o   90.101   3.4913  107.799   8.2151  105.978   11.541  109.669   11.697   88.429   5.0180   89.973   4.9977 -1.544060 7.082209 
1 1 1  -16    1   16 o   39.720   4.8378   21.628   4.9145   21.554   7.0466   21.698   6.8577   38.575   7.2613   38.824   7.0221 -0.2492638 10.10126 
1 1 1  -16    1   17 f   28.181   5.9357   11.379   4.2304   10.467   6.1145   12.217   5.8590   26.504   8.0921   28.592   7.6826 -2.088037 11.15812 
1 1 1  -16    1   18 o   20.971   6.6281   6.3153   4.0634   6.1981   6.0695   6.4105   5.4702   21.704   8.0497   21.609   7.6953 0.9501839E-01 11.13623 
1 1 1  -16    1   19 o   16.522   7.5959  -3.1326   7.5154  -3.1326   7.5154   0.0000   0.0000   16.522   7.5959  ?   ?  0.000000 7.595927 
1 1 1  -16    2    1 o   78.122   3.7603   80.270   7.6717   76.966   10.602   83.901   11.115   76.030   5.3743   79.392   5.3928 -3.361923 7.613492 
1 1 1  -16    2    2 o   37.132   4.9159   18.533   4.6498   15.351   6.4632   21.948   6.6944   33.160   7.6230   40.049   6.6328 -6.889214 10.10463 
1 1 1  -16    2    3 o   50.690   4.3297   34.121   5.6766   41.902   8.3148   27.329   7.7690   55.877   5.7817   44.718   6.8724 11.15840 8.980943 
1 1 1  -16    2    4 o   15.451   6.3033   1.2568   4.0169  -5.6524   5.6266   8.4388   5.7365   13.460   6.3166   25.074   7.8686 -11.61440 10.09037 
1 1 1  -16    2    5 o   67.080   5.5682   60.143   9.6663   0.0000   0.0000   60.143   9.6663  ?   ?    67.080   5.5682 0.000000 5.568179 
1 1 1  -16    2    6 o   67.803   3.8828   60.737   6.8467   62.281   9.7566   59.238   9.6103   68.262   5.5203   66.545   5.5816 1.716461 7.850325 
1 1 1  -16    2    7 o   95.636   3.5515  120.339   8.8702  116.263   12.431  124.567   12.661   93.492   5.1109   96.811   5.0249 -3.319550 7.167359 
1 1 1  -16    2    8 o   67.586   3.8737   60.417   6.8086   54.336   9.3945   67.144   9.8817   63.598   5.7174   70.855   5.3805 -7.257084 7.851005 
1 1 1  -16    2    9 o   81.267   3.6106   87.018   7.6628   78.742   10.405   96.825   11.327   76.765   5.2214   85.196   5.1147 -8.431610 7.309107 
1 1 1  -16    2   10 o   55.040   4.1687   40.301   5.9476   41.343   8.5937   39.343   8.2397   55.198   6.0614   53.866   5.9570 1.331879 8.498610 
1 1 1  -16    2   11 o   36.190   5.3784   17.876   4.9285   13.325   6.7015   23.237   7.2736   30.538   8.2210   40.801   7.0832 -10.26334 10.85158 
1 1 1  -16    2   12 o   81.491   3.6065   87.831   7.6753   84.546   10.696   91.319   11.021   79.257   5.1962   82.405   5.1469 -3.148178 7.313755 
1 1 1  -16    2   13 o   78.219   3.6421   81.114   7.4398   78.036   10.328   84.433   10.726   75.948   5.2393   79.018   5.2274 -3.070206 7.401096 
1 1 1  -16    2   14 o   26.030   6.6334   9.6994   4.5223   12.065   6.6647   7.6807   6.1565   28.712   8.3726   23.843   8.1877 4.869535 11.71064 
1 1 1  -16    2   15 o   12.736   5.6837  -1.2345   3.8463  -7.3694   5.4162   5.0070   5.4630   12.127   5.8321   20.523   7.6320 -8.395726 9.605220 
1 1 1  -16    2   16 o   15.661   6.2432   2.0480   3.8409   5.6181   5.6772  -0.9654   5.2159   21.179   7.7983   15.098   6.6848 6.081000 10.27134 
1 1 1  -16    2   17 o   17.754   6.5070   3.8394   3.9461  -2.0823   5.5224   10.017   5.6407   14.750   6.6766   25.897   7.7423 -11.14751 10.22353 
1 1 1  -16    2   18 o   36.468   5.1627   18.711   4.7795   21.075   6.9300   16.567   6.6004   37.471   7.3445   32.850   7.8085 4.620155 10.71978 
1 1 1  -16    2   19 o  101.973   4.9550  144.550   13.196  144.550   13.196   0.0000   0.0000  101.973   4.9550  ?   ?  0.000000 4.955048 
1 1 1  -16    2   20 f   19.531   6.1463   5.6129   3.4974   4.9342   5.5473   6.0607   4.5057   19.639   7.5991   20.351   7.0036 -0.7123146 10.33426 
1 1 1  -16    2   21 o   52.339   5.4285   39.639   7.3120   39.639   7.3120   0.0000   0.0000   52.339   5.4285  ?   ?  0.000000 5.428486 
1 1 1  -16    2   22 o   19.400   5.6890   5.7109   3.0693   2.2326   4.3395   9.1928   4.3418   15.699   6.4939   24.027   6.6786 -8.327792 9.315283 
1 1 1  -16    2   23 o   13.088   5.4201   1.3230   3.0283   5.6537   4.3752  -2.6597   4.1957   19.146   6.8753   11.778   5.5039 7.368222 8.806984 
1 1 1  -16    2   24 o   24.045   5.2375   8.7857   3.1958   7.9405   4.3656   9.7615   4.6909   21.901   6.8630   24.120   7.0216 -2.219751 9.818490 
1 1 1  -16    3    1 o   43.038   4.8345   24.784   5.3397   22.294   7.3904   27.503   7.7235   40.174   7.3137   44.874   6.8040 -4.700291 9.989214 
1 1 1  -16    3    2 o   86.505   3.5968   98.394   8.1256   95.362   11.332  101.602   11.657   84.705   5.1473   87.448   5.1269 -2.742661 7.264967 
1 1 1  -16    3    3 o   33.338   5.8661   15.198   4.9208   7.5699   6.4371   25.922   7.6328   24.478   8.3731   43.485   6.9557 -19.00646 10.88537 
1 1 1  -16    3    4 o   95.839   3.5011  120.758   8.7627  125.386   12.506  116.295   12.282   97.209   4.9425   93.578   5.0443 3.630951 7.062068 
1 1 1  -16    3    5 o  112.174   5.0578  166.739   14.817  166.739   14.817   0.0000   0.0000  112.174   5.0578  ?   ?  0.000000 5.057761 
1 1 1  -16    3    6 o  105.510   3.5016  146.447   9.6485  140.230   13.414  153.113   13.889  102.853   4.9939  107.488   4.9477 -4.635330 7.029860 
1 1 1  -16    3    7 o  140.344   3.5554  259.294   13.031  250.090   18.032  269.357   18.853  137.273   5.0299  142.445   5.0681 -5.172287 7.140371 
1 1 1  -16    3    8 o   92.699   3.5773  113.198   8.6601  115.458   12.217  110.914   12.278   93.089   5.0441   91.185   5.1773 1.903976 7.228221 
1 1 1  -16    3    9 o  112.601   3.5430  167.112   10.419  165.965   14.346  168.391   15.156  111.733   4.9164  112.445   5.1612 -0.7116547 7.127996 
1 1 1  -16    3   10 o   56.871   4.1384   43.048   6.1041   43.280   8.4746   42.798   8.7996   56.508   5.8263   56.089   6.1061 0.4181480 8.439785 
1 1 1  -16    3   11 o   36.538   5.2457   18.218   4.8619   25.015   7.5219   13.340   6.3719   42.296   7.0587   30.508   7.9259 11.78744 10.61345 
1 1 1  -16    3   12 o   39.605   4.9720   21.336   5.0291   25.647   7.1263   17.059   7.0983   42.892   6.5714   34.318   8.0579 8.573910 10.39777 
1 1 1  -16    3   13 o   50.826   4.4001   34.793   5.7828   32.207   8.3910   37.132   7.9806   47.840   6.9170   51.863   6.0032 -4.023048 9.158771 
1 1 1  -16    3   14 o   28.387   6.2637   11.493   4.5189   21.228   6.8546   4.0100   6.0099   38.479   7.0822   20.084   7.8709 18.39478 10.58821 
1 1 1  -16    3   15 o   19.455   6.8104   4.9069   4.2693   7.0554   6.2243   2.9979   5.8670   23.013   8.2072   18.965   7.6614 4.048355 11.22746 
1 1 1  -16    3   16 o   36.597   5.5090   18.792   5.1019   21.859   7.2906   15.848   7.1420   38.471   7.5263   32.227   8.4003 6.243412 11.27875 
1 1 1  -16    3   17 o   38.876   5.2106   21.175   5.1570   17.085   6.9983   26.034   7.6285   33.325   8.1166   41.970   7.2204 -8.644432 10.86339 
1 1 1  -16    3   18 o   49.397   6.2596   35.322   7.8937   35.322   7.8937   0.0000   0.0000   49.397   6.2596  ?   ?  0.000000 6.259551 
1 1 1  -16    3   19 f   25.745   5.9549   9.8429   3.9241   4.6428   6.4470   12.903   4.9457   20.077   8.0590   29.188   6.6383 -9.110928 10.44098 
1 1 1  -16    3   20 o   24.900   5.9726   9.3280   3.8339   9.5574   6.1662   9.1833   4.8951   24.363   8.1957   24.172   7.2093 0.1916676 10.91529 
1 1 1  -16    3   21 o   27.189   5.3203   10.927   3.6424   14.964   5.3743   7.4970   4.9537   30.854   6.8486   21.796   7.3458 9.057840 10.04311 
1 1 1  -16    3   22 o   24.316   5.4963   8.9829   3.4082   6.4957   4.7646   11.589   4.8773   20.297   7.1868   26.677   6.9361 -6.380135 9.988007 
1 1 1  -16    3   23 o   16.118   5.8620   3.6723   3.1937   6.9369   4.5799   0.5821   4.4559   20.596   7.0625   14.216   6.2411 6.379319 9.424975 
1 1 1  -16    4    1 o   81.240   3.7541   86.864   7.9647   83.848   11.345   89.795   11.184   79.275   5.5145   82.134   5.2415 -2.859070 7.608024 
1 1 1  -16    4    2 o   75.494   3.7422   75.014   7.3779   77.334   10.461   72.719   10.407   76.177   5.2912   73.816   5.4370 2.360611 7.586673 
1 1 1  -16    4    3 o   50.109   4.4653   33.419   5.7820   38.282   8.3628   28.966   8.0031   53.240   6.1265   46.009   6.8712 7.230831 9.205809 
1 1 1  -16    4    4 o   80.509   3.6960   85.331   7.7710   81.674   10.955   89.033   11.025   78.231   5.3954   81.759   5.1903 -3.527794 7.486619 
1 1 1  -16    4    5 o   74.554   3.9086   73.471   7.5836   63.057   10.203   86.324   11.336   68.556   5.7522   80.393   5.4311 -11.83633 7.911037 
1 1 1  -16    4    6 o  163.431   3.6902  351.911   15.750  363.217   22.438  340.930   22.113  165.310   5.1975  160.108   5.2886 5.201859 7.415087 
1 1 1  -16    4    7 o   55.273   4.2938   40.641   6.1493   42.255   8.6378   38.982   8.7562   55.884   6.0133   53.532   6.3896 2.352470 8.774213 
1 1 1  -16    4    8 o   75.152   3.7870   74.727   7.4086   65.038   10.102   86.006   10.899   69.545   5.6097   80.174   5.2339 -10.62908 7.672197 
1 1 1  -16    4    9 o   70.112   3.7744   65.127   6.8855   61.371   9.3592   69.558   10.166   67.564   5.3480   71.914   5.4535 -4.349525 7.638206 
1 1 1  -16    4   10 o   85.906   3.6464   97.556   8.1805  101.978   11.557   93.116   11.581   87.186   5.0982   83.182   5.3595 4.003853 7.396992 
1 1 1  -16    4   11 o   67.061   3.9384   59.889   6.8671   72.778   9.9204   48.032   9.5153   73.433   5.2068   59.140   6.2559 14.29308 8.139214 
1 1 1  -16    4   12 o   61.027   4.0135   49.795   6.3608   47.538   8.9006   52.150   9.0935   58.848   5.8699   61.741   5.7042 -2.893650 8.184967 
1 1 1  -16    4   13 o   43.821   4.7365   26.119   5.3343   17.165   7.2392   36.758   7.8904   34.084   8.2268   51.511   5.9766 -17.42687 10.16856 
1 1 1  -16    4   14 f   51.993   4.2727   36.524   5.7502   38.399   8.1552   34.670   8.1090   52.458   6.0647   49.636   6.4052 2.821781 8.820864 
1 1 1  -16    4   15 o   15.545   6.4663   1.2657   4.3377  -8.5116   6.0266   11.776   6.2482   12.566   6.0702   28.016   8.0888 -15.45014 10.11313 
1 1 1  -16    4   16 o   31.635   5.8135   14.309   4.6258   11.635   6.4691   17.108   6.6172   27.601   8.3004   33.689   7.6904 -6.088762 11.31548 
1 1 1  -16    4   17 o   32.704   5.5253   15.296   4.5509   12.026   6.4420   18.554   6.4299   27.722   8.2709   35.085   7.2572 -7.363071 11.00335 
1 1 1  -16    4   18 o   37.853   4.6477   20.049   4.4979   18.746   6.8365   21.043   5.9726   34.652   7.7489   37.823   6.2660 -3.170567 9.965349 
1 1 1  -16    4   19 o   36.299   4.7064   18.629   4.3564   22.404   6.8860   16.110   5.6253   38.086   7.1867   32.384   6.8647 5.702492 9.938393 
1 1 1  -16    4   20 o   26.231   5.6885   10.295   3.7846   8.7704   5.9259   11.346   4.9183   23.323   8.0315   26.795   6.9645 -3.472212 10.63055 
1 1 1  -16    4   21 o   19.097   6.1015   5.5712   3.4362   5.6812   4.8405   5.4594   4.8789   19.488   7.1964   19.263   7.2027 0.2248459 10.18175 
1 1 1  -16    4   22 o   18.944   6.0024   5.5889   3.3308   2.4386   4.5167   9.3442   4.9314   15.824   6.5918   23.507   7.2824 -7.682358 9.822709 
1 1 1  -16    4   23 f   32.695   6.8518   17.561   5.6631   17.561   5.6631   0.0000   0.0000   32.695   6.8518  ?   ?  0.000000 6.851776 
1 1 1  -16    5    1 o   34.759   5.9744   16.546   5.2278   22.682   7.5578   10.917   7.2389   40.420   7.4338   28.249   8.8349 12.17090 11.54630 
1 1 1  -16    5    2 f   35.849   6.0824   17.608   5.4908   19.325   7.9900   16.072   7.5584   36.969   8.4591   33.688   8.5706 3.280384 12.04210 
1 1 1  -16    5    3 o   19.574   6.8588   4.6248   4.3307   8.9534   6.6306   1.4044   5.7191   25.947   8.4914   17.986   7.4485 7.961025 11.29534 
1 1 1  -16    5    4 o   37.945   5.5667   19.565   5.3522   24.190   7.8445   15.537   7.3210   41.709   7.4764   33.101   8.4424 8.607910 11.27693 
1 1 1  -16    5    5 o   47.895   4.7077   30.690   5.8122   34.030   8.4987   27.754   7.9665   49.882   6.6928   44.860   7.0311 5.021828 9.707239 
1 1 1  -16    5    6 o   75.219   5.8429   76.130   11.387   0.0000   0.0000   76.130   11.387  ?   ?    75.219   5.8429 0.000000 5.842869 
1 1 1  -16    5    7 o  141.596   3.6169  264.460   13.375  262.531   18.607  266.521   19.238  140.397   5.0749  141.385   5.2103 -0.9879150 7.273384 
1 1 1  -16    5    8 o  155.520   3.6432  319.372   14.797  315.619   20.513  323.444   21.365  153.780   5.1078  155.574   5.2586 -1.793777 7.330923 
1 1 1  -16    5    9 o   15.087   6.3419   0.6345   4.2381  -1.2688   6.0045   2.5238   5.9826   16.324   7.2028   19.062   7.7239 -2.738251 10.56120 
1 1 1  -16    5   10 o   42.235   5.0678   24.243   5.4781   32.499   7.7057   15.807   7.7894   48.548   6.2208   32.854   8.8710 15.69421 10.83479 
1 1 1  -16    5   11 f   35.193   5.6383   17.169   5.0070   14.876   6.8853   19.742   7.2942   31.867   8.2196   36.934   7.8067 -5.066698 11.33602 
1 1 1  -16    5   12 o   16.483   6.6334   2.0547   4.3802   2.0236   6.0199   2.0897   6.3854   18.462   7.6436   18.926   7.8568 -0.4633064 10.96145 
1 1 1  -16    5   13 o   18.309   6.9289   3.7009   4.5442   6.0962   6.4142   1.2873   6.4388   22.233   8.2694   18.301   7.7614 3.932148 11.34115 
1 1 1  -16    5   14 o   87.713   3.6515  102.767   8.3642  106.294   11.763   99.160   11.895   88.116   5.1341   84.897   5.3933 3.219101 7.446225 
1 1 1  -16    5   15 o   17.070   6.6404   2.9856   4.2534   6.4194   6.3166   0.1369   5.7533   22.169   8.2140   16.465   7.1630 5.703663 10.89851 
1 1 1  -16    5   16 o   18.291   6.8091   4.1248   4.3507  -9.9149   5.9972   19.723   6.3214   11.915   5.8229   36.492   6.8856 -24.57754 9.017620 
1 1 1  -16    5   17 o   28.856   8.4499   13.371   6.7758   13.371   6.7758   0.0000   0.0000   28.856   8.4499  ?   ?  0.000000 8.449944 
1 1 1  -16    5   18 o   13.630   5.7930   0.7255   3.6002   6.0194   6.2932  -1.8500   4.3894   21.045   8.1077   12.883   5.8784 8.162246 10.01453 
1 1 1  -16    5   19 o   18.467   6.3791   4.9139   3.7397   16.568   6.3499  -1.2751   4.6273   32.037   7.6877   13.516   6.1154 18.52126 9.823432 
1 1 1  -16    5   20 o   29.106   5.0257   12.391   3.6819   8.9578   5.1427   16.001   5.2738   23.403   7.4630   32.076   6.5180 -8.673420 9.908616 
1 1 1  -16    5   21 o   15.143   5.8028   2.8801   3.2122   1.0110   4.6123   4.6405   4.4763   14.791   6.4239   18.025   6.8636 -3.234795 9.400817 
1 1 1  -16    5   22 o   16.877   5.9700   4.2444   3.2870   8.8790   4.6234  -0.4922   4.6740   22.905   7.0439   13.657   6.1659 9.248062 9.361328 
1 1 1  -16    6    1 o   45.491   4.9713   27.785   5.8098   19.431   7.7454   38.532   8.7851   37.066   8.2173   53.219   6.4529 -16.15332 10.44817 
1 1 1  -16    6    2 o   53.708   4.5311   38.458   6.2960   44.722   8.8624   32.076   8.9459   57.528   5.9867   48.188   7.3406 9.339699 9.472361 
1 1 1  -16    6    3 o   43.597   4.8710   25.531   5.4510   29.040   7.8922   22.330   7.5379   45.975   6.7765   39.984   7.4942 5.991268 10.10367 
1 1 1  -16    6    4 o   85.965   3.7402   97.486   8.3967  103.885   12.081   91.506   11.678   88.153   5.2721   82.652   5.4409 5.500694 7.576150 
1 1 1  -16    6    5 o   17.716   6.8677   2.8441   4.5374  -0.1912   6.4988   5.7309   6.3378   17.788   7.6755   22.401   8.2409 -4.612631 11.26170 
1 1 1  -16    6    6 o   50.154   6.7066   34.585   8.5642   34.585   8.5642   0.0000   0.0000   50.154   6.7066  ?   ?  0.000000 6.706583 
1 1 1  -16    6    7 o   62.468   4.1142   51.933   6.6742   61.351   9.7457   43.616   9.1590   67.405   5.5867   56.489   6.3167 10.91610 8.432795 
1 1 1  -16    6    8 o  174.941   3.7646  405.181   17.199  374.657   22.808  445.415   26.187  167.163   5.2247  182.000   5.5095 -14.83711 7.592883 
1 1 1  -16    6    9 o   19.094   7.0198   4.1869   4.5977  -2.5396   6.4774   11.017   6.5273   16.162   7.2811   27.734   8.3371 -11.57148 11.06893 
1 1 1  -16    6   10 o   60.788   4.1708   49.518   6.5811   42.027   8.7701   59.172   9.9566   55.124   6.1997   65.688   5.8657 -10.56401 8.534815 
1 1 1  -16    6   11 o   21.798   6.7979   6.6359   4.2891   7.5511   6.0828   5.7309   6.0487   23.605   8.1367   21.736   8.0410 1.868176 11.43957 
1 1 1  -16    6   12 o   31.230   6.4236   13.971   5.0640   17.694   7.0374   9.9736   7.2927   34.552   7.9627   26.352   8.9127 8.199654 11.95157 
1 1 1  -16    6   13 o   44.625   4.9816   27.405   5.7065   23.682   7.9486   31.366   8.1975   39.965   7.8958   46.735   6.9262 -6.770004 10.50314 
1 1 1  -16    6   14 o   85.263   3.6680   97.429   8.1675   90.882   11.271  104.668   11.852   81.033   5.3562   87.092   5.2355 -6.058037 7.489918 
1 1 1  -16    6   15 o   31.705   5.9436   14.527   4.7405   17.749   6.9556   11.733   6.4780   33.949   7.9800   27.495   8.3146 6.454075 11.52445 
1 1 1  -16    6   16 o   26.624   6.5327   10.640   4.5080   12.974   6.8066   8.8168   6.0168   28.442   8.5053   24.033   8.0957 4.409397 11.74229 
1 1 1  -16    6   17 o   25.039   6.5552   9.5579   4.3367  -2.3728   6.5788   18.726   5.7672   15.569   7.1388   35.346   6.4868 -19.77770 9.645765 
1 1 1  -16    6   18 o   14.046   5.8327   1.3556   3.5206  -0.1022   5.8676   2.1757   4.4008   15.848   7.0499   15.914   6.5570 -0.6597233E-01 9.627790 
1 1 1  -16    6   19 o   25.647   5.9339   10.040   3.8955   5.3029   5.6255   14.403   5.3995   19.586   7.6319   30.067   7.0063 -10.48056 10.36022 
1 1 1  -16    6   20 o   19.046   5.9191   5.5947   3.2550   4.7398   4.5147   6.5200   4.6972   18.192   6.9012   20.253   7.1396 -2.060535 9.929745 
1 1 1  -16    6   21 o   20.027   6.0828   6.4015   3.4615   3.1412   4.7968   9.9444   5.0003   16.554   6.8358   24.019   7.3142 -7.465551 10.01126 
1 1 1  -16    6   22 o   17.971   6.0569   5.0776   3.3679  -0.3126   4.5979   11.317   4.9470   13.589   6.1269   25.617   7.1319 -12.02837 9.402295 
1 1 1  -16    7    1 o   56.797   4.4715   43.015   6.5787   45.238   9.2972   40.786   9.3102   57.693   6.2717   54.609   6.6667 3.084015 9.153066 
1 1 1  -16    7    2 o   38.980   5.8463   20.777   5.7678   19.082   7.9740   22.638   8.3530   36.536   8.5148   39.932   8.2816 -3.396114 11.87797 
1 1 1  -16    7    3 f   52.549   4.5430   36.913   6.1732   43.580   9.1523   31.349   8.3616   56.560   6.3034   47.653   6.9214 8.906902 9.361535 
1 1 1  -16    7    4 o   90.215   3.7828  107.552   8.9122  105.084   12.333  110.249   12.893   88.495   5.3618   90.600   5.4750 -2.104401 7.663179 
1 1 1  -16    7    5 o   88.412   3.8035  103.384   8.7819  105.345   12.307  101.351   12.535   88.550   5.3471   86.750   5.5622 1.800323 7.715580 
1 1 1  -16    7    6 o   44.285   4.9889   26.526   5.6691   26.032   7.8733   27.057   8.1697   43.069   7.2580   43.873   7.3933 -0.8038826 10.36049 
1 1 1  -16    7    7 o   67.055   4.7091   60.355   8.1941   45.159   12.676   71.264   10.740   55.958   8.9776   72.434   5.7241 -16.47594 10.64716 
1 1 1  -16    7    8 o   42.537   5.2220   24.708   5.6792   18.765   7.6863   31.854   8.4281   35.825   8.3669   47.632   6.9828 -11.80685 10.89791 
1 1 1  -16    7    9 o   40.218   5.4654   22.295   5.5916   25.529   7.9615   19.146   7.8549   42.185   7.5016   35.989   8.4942 6.195995 11.33248 
1 1 1  -16    7   10 o   20.086   7.1337   5.1194   4.6978   12.369   6.9758  -0.8968   6.3550   28.899   8.6033   16.806   7.4130 12.09289 11.35644 
1 1 1  -16    7   11 o   59.899   4.5007   48.610   6.9888   41.145   9.6432   56.870   10.143   53.695   7.0471   63.843   6.1600 -10.14817 9.359850 
1 1 1  -16    7   12 f   62.329   4.3673   52.663   7.0640   51.206   9.8898   54.180   10.093   60.230   6.3849   62.014   6.3207 -1.783855 8.984306 
1 1 1  -16    7   13 o   60.316   4.1156   49.305   6.4440   45.660   9.0636   53.031   9.1636   56.734   6.2193   61.508   5.7723 -4.774132 8.485222 
1 1 1  -16    7   14 o   24.823   6.9281   9.2133   4.6622   13.259   7.2730   6.3914   6.0743   28.955   8.8221   21.802   8.0595 7.153231 11.94924 
1 1 1  -16    7   15 o   24.330   6.7386   8.9407   4.4285   8.5165   6.6442   9.2797   5.9403   23.815   8.4810   24.529   8.0378 -0.7141533 11.68470 
1 1 1  -16    7   16 o   16.042   6.4498   2.4619   4.1368   6.2419   6.3992  -0.2518   5.4220   21.326   8.1860   15.385   6.8135 5.941654 10.65054 
1 1 1  -16    7   17 o   18.127   6.5861   4.5350   4.0300   8.8802   6.3894   1.6644   5.1933   23.530   8.3235   16.335   6.9507 7.194647 10.84397 
1 1 1  -16    7   18 o   19.596   6.3719   5.8292   3.7359   1.6252   5.7735   8.8574   4.9001   16.734   7.2276   23.443   7.2586 -6.708250 10.24334 
1 1 1  -16    7   19 o   16.809   6.2448   3.9146   3.6558  -0.7100   5.0322   9.0830   5.3199   14.146   6.3911   23.209   7.6065 -9.063070 9.934992 
1 1 1  -16    7   20 o   12.701   5.5258   0.4493   3.4244  -5.3849   4.7825   6.5874   4.9055   11.265   5.4334   20.070   7.2703 -8.805063 9.076232 
1 1 1  -16    7   21 o   16.012   5.9396   3.6769   3.3048   2.3426   4.4429   5.3296   4.9446   15.438   6.4916   18.543   7.1746 -3.104949 9.675512 
1 1 1  -16    8    1 f   21.309   7.1451   5.9148   4.6865   5.7353   6.6510   6.0917   6.6048   22.569   8.4155   22.863   8.4124 -0.2934036 11.89908 
1 1 1  -16    8    2 o   46.869   5.0567   29.666   6.0913   23.406   8.2004   37.373   9.0984   40.551   8.0275   52.002   6.8676 -11.45049 10.56433 
1 1 1  -16    8    3 o   44.846   5.1299   27.238   5.8999   36.637   8.7650   19.451   7.9779   51.520   6.6712   36.696   8.4929 14.82334 10.79973 
1 1 1  -16    8    4 o   70.703   4.1534   66.618   7.6352   62.413   10.467   71.401   11.162   67.697   5.9819   72.453   5.9519 -4.756393 8.438520 
1 1 1  -16    8    5 o   61.947   4.3203   51.344   6.9454   50.993   9.5300   51.741   10.143   61.037   6.0588   61.313   6.4305 -0.2760811 8.835179 
1 1 1  -16    8    6 o   59.831   4.3591   48.014   6.7642   47.852   9.4923   48.180   9.6416   58.917   6.2655   59.079   6.3487 -0.1627502 8.919783 
1 1 1  -16    8    7 o   25.967   8.2855   9.5815   6.3381   6.3017   12.811   10.645   7.2932   26.932   11.150   27.296   8.9043 -0.3636017 14.26939 
1 1 1  -16    8    8 o   21.792   7.0781   6.5447   4.6103   5.8266   6.7712   7.1654   6.2947   22.344   8.4575   23.311   8.2599 -0.9664803 11.82181 
1 1 1  -16    8    9 o   23.365   7.2495   7.7718   4.8848   10.359   7.0420   5.3728   6.7817   26.718   8.7512   21.861   8.4181 4.857401 12.14282 
1 1 1  -16    8   10 o   18.028   6.9839   3.3472   4.6897   0.4573   6.7412   6.0576   6.5284   18.017   7.7957   22.176   8.3240 -4.158533 11.40445 
1 1 1  -16    8   11 o   68.861   4.1045   64.029   7.3478   62.453   10.242   65.701   10.548   66.830   5.9298   68.539   5.9519 -1.709251 8.401674 
1 1 1  -16    8   12 o   64.443   4.0963   56.295   6.8581   53.187   9.5648   59.583   9.8386   61.329   6.0508   65.096   5.8499 -3.766880 8.416265 
1 1 1  -16    8   13 o   43.575   4.9359   26.468   5.5179   26.849   8.2553   26.161   7.4185   42.033   7.8080   42.050   7.0017 -0.1723099E-01 10.48750 
1 1 1  -16    8   14 o   29.406   6.2593   12.835   4.6592   13.581   7.2202   12.302   6.0990   28.877   8.7881   27.900   7.9727 0.9777107 11.86567 
1 1 1  -16    8   15 o   31.312   5.6512   14.344   4.4510   15.525   6.8490   13.480   5.8563   30.814   8.3175   29.141   7.6120 1.672916 11.27492 
1 1 1  -16    8   16 o   52.546   4.0410   38.245   5.5027   50.642   9.2585   31.474   6.8423   58.406   6.1631   46.288   5.7868 12.11801 8.454008 
1 1 1  -16    8   17 o   19.371   6.5313   5.6554   3.9162   3.3539   6.0660   7.3001   5.1280   18.242   7.6224   21.527   7.4679 -3.285004 10.67103 
1 1 1  -16    8   18 o   25.814   5.8517   10.280   3.8539   14.971   5.5821   6.0076   5.3272   30.200   7.1825   19.860   7.5054 10.34025 10.38845 
1 1 1  -16    8   19 o   14.743   5.8928   2.4676   3.4311   5.3381   5.0033  -0.0806   4.7142   18.768   7.2296   13.993   6.2651 4.774311 9.566502 
1 1 1  -16    8   20 o   30.580   5.1757   14.209   3.9859   15.684   5.5014   12.578   5.7829   30.363   7.0700   26.251   7.8373 4.111704 10.55499 
1 1 1  -16    9    1 o   44.902   5.1173   27.389   5.8935   30.079   8.2251   24.550   8.4488   46.342   7.0157   41.317   8.1197 5.025230 10.73078 
1 1 1  -16    9    2 o   54.814   4.5762   40.407   6.4909   41.305   9.2324   39.529   9.1274   54.589   6.6109   53.348   6.6992 1.241276 9.411831 
1 1 1  -16    9    3 o   42.321   5.2873   24.483   5.7162   18.506   7.6983   31.827   8.5339   35.563   8.4195   47.571   7.0855 -12.00857 11.00417 
1 1 1  -16    9    4 o   43.437   5.3508   25.846   5.9414   31.619   8.4613   20.231   8.3447   47.353   7.0579   36.983   8.7726 10.36972 11.25936 
1 1 1  -16    9    5 o   32.463   6.6736   15.026   5.4687   30.212   8.4921   4.2662   7.1483   46.060   7.3035   21.402   8.5216 24.65803 11.22312 
1 1 1  -16    9    6 o   31.712   6.8635   14.468   5.5193   14.492   7.8717   14.445   7.7408   31.077   9.1098   31.045   9.0147 0.3172684E-01 12.81617 
1 1 1  -16    9    7 o   33.857   8.8388   17.323   7.8991   17.323   7.8991   0.0000   0.0000   33.857   8.8388  ?   ?  0.000000 8.838766 
1 1 1  -16    9    8 o   30.529   7.1870   13.660   5.6350   13.227   8.1254   14.062   7.8214   29.529   9.3770   30.377   9.1249 -0.8475418 13.08404 
1 1 1  -16    9    9 o   55.036   4.7943   41.441   6.8220   42.214   9.6683   40.674   9.6273   54.218   6.9912   53.123   7.1185 1.094383 9.977458 
1 1 1  -16    9   10 o   20.269   7.1418   5.4900   4.6996   14.162   7.2154  -0.8991   6.1935   30.258   8.6796   16.363   7.2628 13.89484 11.31742 
1 1 1  -16    9   11 o   30.986   6.3841   14.034   4.9942   24.011   7.5834   6.3921   6.6366   40.049   7.5271   22.178   8.3783 17.87044 11.26287 
1 1 1  -16    9   12 o   14.891   6.3093   0.9146   4.2483   2.1864   6.4770  -0.0456   5.6281   18.470   7.8060   15.984   7.0156 2.485967 10.49532 
1 1 1  -16    9   13 o   20.897   6.9624   6.4180   4.4504  -1.7101   6.3302   14.361   6.2579   15.705   7.1248   30.121   7.8690 -14.41561 10.61531 
1 1 1  -16    9   14 o   11.377   5.3221  -3.0578   3.9396   7.5111   6.6949  -8.6561   4.8726   22.478   8.4310   10.485   5.1499 11.99322 9.879455 
1 1 1  -16    9   15 o   15.918   6.2741   2.7999   3.8389   3.7608   6.4566   2.2745   4.7744   18.984   7.8924   16.353   6.7917 2.631258 10.41237 
1 1 1  -16    9   16 o   21.399   6.5938   7.1672   4.0491   11.231   6.2569   4.2391   5.3113   25.644   8.2376   18.401   7.3396 7.242998 11.03300 
1 1 1  -16    9   17 o   19.423   6.3103   5.8715   3.6642   6.2402   5.3657   5.5492   5.0160   20.074   7.5442   19.266   7.2824 0.8078690 10.48563 
1 1 1  -16    9   18 o   22.728   6.3506   8.4085   3.9150   15.437   5.8118   2.5695   5.2972   29.961   7.4573   16.459   7.0120 13.50112 10.23625 
1 1 1  -16    9   19 o   11.533   5.1886  -0.5425   3.2765   4.2589   4.6885  -5.1259   4.5808   17.303   6.8976   10.973   5.2986 6.329818 8.697782 
1 1 1  -16    9   20 o   14.325   5.8856   2.2164   3.5332   3.0137   4.7992   1.2727   5.2208   16.100   6.7572   15.125   6.6927 0.9753933 9.510666 
1 1 1  -16   10    1 o   62.564   4.2588   52.571   6.9170   42.417   9.1919   65.828   10.503   55.143   6.5084   69.218   5.8654 -14.07489 8.761458 
1 1 1  -16   10    2 o   22.683   8.5497   6.0807   6.9013   6.0807   6.9013   0.0000   0.0000   22.683   8.5497  ?   ?  0.000000 8.549742 
1 1 1  -16   10    3 o   65.671   4.3140   58.035   7.3574   50.097   9.9843   67.467   10.884   59.883   6.4881   69.878   6.0229 -9.994701 8.852722 
1 1 1  -16   10    4 o   29.600   7.3438   12.804   5.6497   18.750   8.4513   7.9997   7.5965   35.131   9.1285   24.700   9.0319 10.43143 12.84155 
1 1 1  -16   10    5 o   68.736   4.3298   63.732   7.7324   55.353   10.434   73.938   11.516   62.826   6.4512   72.939   6.1017 -10.11320 8.879727 
1 1 1  -16   10    6 o   24.265   7.4777   8.5302   5.2073   10.102   7.7710   7.2493   7.0153   26.478   9.1928   23.552   8.6693 2.925833 12.63584 
1 1 1  -16   10    7 o   31.420   6.7288   14.372   5.3548   13.940   7.6941   14.777   7.4571   30.094   9.0528   31.012   8.7997 -0.9187641 12.62487 
1 1 1  -16   10    8 o   14.687   6.5299  -1.0410   5.0271   6.5253   9.1426  -4.3199   6.0186   23.959   9.6043   14.270   6.6428 9.689274 11.67772 
1 1 1  -16   10    9 o   46.104   5.0688   29.545   6.0021   31.161   8.3156   27.788   8.6721   46.069   7.1431   42.839   8.0470 3.229248 10.76005 
1 1 1  -16   10   10 o   14.401   6.2824  -0.0852   4.4521  -8.3367   6.6419   6.6473   5.9995   13.344   6.4277   21.978   8.0281 -8.633183 10.28421 
1 1 1  -16   10   11 o   54.880   4.4270   41.581   6.2908   45.683   9.3366   38.171   8.5135   55.848   6.5245   50.993   6.5440 4.855576 9.240808 
1 1 1  -16   10   12 o   25.893   6.9813   10.351   4.8284   10.936   7.1377   9.8569   6.5561   25.950   8.8173   24.896   8.4504 1.053738 12.21288 
1 1 1  -16   10   13 o   25.810   6.7016   10.322   4.5571   15.469   7.2571   6.9704   5.8556   30.223   8.7149   21.611   7.9256 8.611460 11.77984 
1 1 1  -16   10   14 o   17.213   6.9721   3.1982   4.8729   12.693   10.748   0.7415   5.4671   26.340   10.461   15.848   6.9364 10.49193 12.55195 
1 1 1  -16   10   19 o   17.194   6.4920   4.5943   3.9834  -3.9664   5.2914   15.791   6.0515   12.321   5.8819   29.227   7.7878 -16.90587 9.759449 
1 1 1  -16   11   12 o   42.999   7.0172   28.623   7.6080   42.028   12.430   20.591   9.6207   48.402   10.157   33.235   10.151 15.16739 14.36017 
1 1 1  -16   11   13 o   18.209   6.6410   4.7205   4.1031   6.6114   6.6491   3.5577   5.2143   21.128   8.2793   17.722   7.2003 3.405901 10.97227 
1 1 1  -16   11   14 o   34.896   8.2354   20.934   7.3843   20.934   7.3843   0.0000   0.0000   34.896   8.2354  ?   ?  0.000000 8.235411 
1 1 1  -16   11   15 o   24.304   6.3735   9.5240   4.0952   6.7708   5.5862   12.723   6.0213   20.423   7.6932   26.733   8.0009 -6.310112 11.09953 
1 1 1  -16   11   16 o   21.220   6.3548   7.4100   3.7977   7.0136   5.2623   7.8408   5.4863   20.316   7.5032   21.162   7.6851 -0.8468227 10.74052 
1 1 1  -16   11   17 f   10.149   4.8260  -3.1208   3.4902  -5.2701   4.8500  -0.8125   5.0264   11.239   5.4332   13.631   6.2464 -2.391357 8.278770 
1 1 1  -16   11   18 o   18.424   6.3852   5.6434   3.7484   5.3825   5.2416   5.9165   5.3625   18.251   7.2876   18.767   7.4096 -0.5157490 10.39286 
1 1 1  -16   12    1 o   29.126   7.1053   12.561   5.3564   11.429   8.0785   13.449   7.1555   27.526   9.3802   29.573   8.6903 -2.047094 12.78707 
1 1 1  -16   12    2 o   16.709   6.8827   1.9030   4.8472   4.7950   7.6185  -0.0638   6.2829   21.685   8.7408   16.995   7.4370 4.690092 11.47653 
1 1 1  -16   12    3 o   14.056   6.3326  -1.6595   4.9007  -6.7392   7.2200   2.6802   6.6735   14.799   7.0091   19.260   8.0169 -4.461329 10.64886 
1 1 1  -16   12    4 o   48.709   5.1356   33.021   6.4342   34.157   9.5443   32.074   8.7113   47.629   7.9536   46.521   7.4197 1.108868 10.87714 
1 1 1  -16   12    5 o   41.657   5.5083   24.534   5.8454   24.966   8.4460   24.136   8.0982   40.192   8.3207   39.666   8.0918 0.5262451 11.60656 
1 1 1  -16   12    6 o   23.303   7.4150   8.1324   5.0788   10.951   7.6012   5.8590   6.8262   26.453   9.0970   21.624   8.4122 4.829563 12.39035 
1 1 1  -16   12    7 o   21.674   7.3936   6.8914   5.0190   2.1272   7.2376   11.305   6.9660   19.013   8.1504   26.599   8.7035 -7.585827 11.92387 
1 1 1  -16   12    8 o   39.082   8.6489   24.814   8.5938   24.814   8.5938   0.0000   0.0000   39.082   8.6489  ?   ?  0.000000 8.648868 
1 1 1  -16   12    9 o   13.337   5.9948  -1.0589   4.3624   1.1730   6.7338  -2.6730   5.7266   17.660   7.7144   14.297   6.5939 3.362973 10.14847 
1 1 1  -16   12   10 f   35.299   5.6002   18.308   4.9901   5.3390   7.3261   29.533   6.8157   20.738   8.4923   44.634   5.9991 -23.89611 10.39757 
1 1 1  -16   12   11 o   17.945   6.6795   4.4337   4.1865   10.395   6.7251   0.6623   5.3493   24.698   8.5531   15.619   6.8480 9.078971 10.95672 
1 1 1  -16   12   12 o   31.979   5.6906   15.391   4.5782   9.4825   6.9072   20.021   6.1143   23.535   8.6114   35.596   6.8256 -12.06136 10.98844 
1 1 1  -16   12   13 o   16.848   6.3503   3.9162   3.8073   7.4647   5.7321   1.1150   5.0930   21.282   7.8360   15.389   6.7160 5.893712 10.32030 
1 1 1  -16   12   14 o   16.302   6.2991   3.6085   3.8074   8.4219   5.3732  -1.2454   5.3958   21.978   7.6433   14.038   6.4472 7.940828 9.999345 
1 1 1  -16   12   15 o   27.874   5.7883   12.318   4.0758   16.387   5.8846   8.5665   5.6505   30.517   7.4489   21.706   7.8114 8.811129 10.79375 
1 1 1  -16   12   16 o   9.2439   4.4885  -4.5760   3.4057  -3.1023   4.7030  -6.2009   4.9383   11.956   5.6611   10.962   5.3414 0.9941130 7.783224 
1 1 1  -16   12   17 o   11.492   5.2487  -0.8829   3.5093  -0.0545   4.8494  -1.7938   5.0848   13.730   6.2317   13.002   6.0704 0.7279949 8.699609 
1 1 1  -16   13    1 o   45.157   5.1105   28.522   5.9207   27.442   8.6641   29.468   8.1095   42.259   8.1460   44.524   7.2218 -2.264965 10.88630 
1 1 1  -16   13    2 o   17.633   7.1122   2.8895   5.0475   5.8325   7.1861   0.0236   7.0915   21.834   8.5911   17.729   7.8249 4.104568 11.62052 
1 1 1  -16   13    3 o   20.134   7.3619   5.4542   5.0470   7.0693   7.5147   4.1271   6.8119   22.909   8.8501   20.148   8.2127 2.760651 12.07368 
1 1 1  -16   13    4 o   14.686   6.4618  -0.2282   4.8004   5.9091   7.3355  -4.8253   6.3486   21.762   8.6426   14.233   6.6890 7.529097 10.92875 
1 1 1  -16   13    5 o   30.480   6.9452   14.209   5.4051   18.910   7.8832   10.039   7.4253   33.863   8.8248   25.168   8.9654 8.694981 12.57992 
1 1 1  -16   13    6 o   17.975   6.9391   3.9189   4.6172   3.1228   6.8136   4.5948   6.2785   19.087   8.0332   19.811   7.9527 -0.7240963 11.30391 
1 1 1  -16   13    7 o   22.467   7.1885   7.8334   4.7684   4.4961   6.9503   10.801   6.5541   20.032   8.2453   25.605   8.4454 -5.573385 11.80293 
1 1 1  -16   13    8 o   12.839   5.8470  -1.5652   4.3151  -3.1627   6.7752  -0.4750   5.5971   15.199   7.0661   15.261   6.8301 -0.6257725E-01 9.827553 
1 1 1  -16   13    9 o   16.416   6.7884   2.5103   4.7402   9.0251   9.7608   0.4996   5.4226   23.742   9.7718   15.579   6.8608 8.163841 11.93978 
1 1 1  -16   13   10 o   19.211   6.8323   5.5662   4.3107  -5.1189   6.6644   13.252   5.6523   14.020   6.6673   28.215   7.5306 -14.19462 10.05796 
1 1 1  -16   13   11 o   18.837   6.6585   5.4202   4.0882   9.4370   6.6442   2.9728   5.1862   23.232   8.4542   16.948   7.0620 6.284069 11.01565 
1 1 1  -16   13   12 o   9.5055   4.6092  -4.8856   3.5589  -4.4023   5.0401  -5.3662   5.0259   12.063   5.7536   11.631   5.5995 0.4317465 8.028585 
1 1 1  -16   13   13 o   13.922   5.9561   1.3343   3.8511   9.1920   5.5407  -6.0094   5.3565   22.522   7.7655   11.708   5.6719 10.81453 9.616298 
1 1 1  -16   13   14 o   17.297   6.4516   4.6843   3.9097   4.0607   5.6815   5.2453   5.3884   17.411   7.3320   18.276   7.3565 -0.8649178 10.38637 
1 1 1  -16   13   15 o   15.291   6.1192   3.1069   3.7045   6.4788   5.2143  -0.3295   5.2640   19.232   7.3877   14.020   6.4128 5.212336 9.782746 
1 1 1  -16   14    1 o   47.656   4.8990   31.981   6.0103   29.541   8.7970   34.117   8.2308   43.258   8.0844   47.728   6.7954 -4.470009 10.56096 
1 1 1  -16   14    2 o   23.162   7.2820   8.2891   4.9105   7.0965   7.5280   9.1723   6.4785   22.520   8.8137   24.132   8.3926 -1.611996 12.17036 
1 1 1  -16   14    3 o   13.250   6.0543  -1.9244   4.6760 -13.5464   7.3333   6.0383   6.0700   12.439   6.1491   20.888   7.9833 -8.448839 10.07697 
1 1 1  -16   14    4 o   19.261   7.1967   5.0935   4.8690   1.0080   7.3509   8.2870   6.4991   18.038   7.9636   23.029   8.3642 -4.991020 11.54900 
1 1 1  -16   14    5 o   32.100   6.5187   15.798   5.2781   30.023   8.4849   6.8198   6.7411   43.301   7.7898   21.614   8.3732 21.68696 11.43640 
1 1 1  -16   14    6 o   39.394   5.3946   22.702   5.4040   24.259   8.2342   21.523   7.1624   37.873   8.5302   36.338   7.7821 1.535553 11.54668 
1 1 1  -16   14    7 o   26.765   6.8546   11.460   4.8122   8.2246   7.3360   13.904   6.3755   22.570   8.7373   28.484   8.1553 -5.914129 11.95201 
1 1 1  -16   14    8 o   30.453   6.3745   14.494   4.9069   17.654   7.5238   12.155   6.4730   31.298   8.8244   26.267   8.3724 5.031069 12.16420 
1 1 1  -16   14    9 o   17.072   8.2500  -7.4249   11.160  -7.4249   11.160   0.0000   0.0000   17.072   8.2500  ?   ?  0.000000 8.250005 
1 1 1  -16   14   10 o   37.489   4.9539   20.774   4.7312   27.988   7.2641   15.459   6.2351   41.434   6.9599   29.568   7.9171 11.86653 10.54139 
1 1 1  -16   14   11 o   23.108   6.3108   8.7917   3.9158   5.1100   5.3904   12.906   5.6980   18.441   7.3808   26.736   7.7259 -8.295578 10.68484 
1 1 1  -16   14   12 o   19.516   6.4329   6.3723   3.8029   4.7535   5.5266   7.8281   5.2411   17.940   7.3647   20.860   7.5212 -2.920187 10.52645 
1 1 1  -16   14   13 o   14.415   6.0167   2.2005   3.7737  -2.2906   5.3495   6.6496   5.3244   13.076   6.1436   19.392   7.4613 -6.316339 9.665152 
1 1 1  -16   14   14 o   15.403   6.1382   3.2967   3.7117   5.4761   5.2812   1.1694   5.2177   18.122   7.2871   14.781   6.6062 3.341340 9.835847 
1 1 1  -16   15    1 o   30.763   6.6821   14.692   5.2147   21.561   8.1416   9.9132   6.7903   35.439   8.8295   24.394   8.5858 11.04476 12.31567 
1 1 1  -16   15    2 o   9.9646   4.8580  -6.3972   4.1012  -2.8281   6.8176  -8.4213   5.1341   15.326   7.1126   10.874   5.3300 4.451109 8.888080 
1 1 1  -16   15    3 o   19.336   6.9473   5.5449   4.4678   10.335   7.7651   3.1741   5.4626   24.458   9.0983   17.595   7.2825 6.863405 11.65396 
1 1 1  -16   15    4 o   21.055   6.9801   7.0124   4.4751   7.8237   6.5999   6.3219   6.0885   22.058   8.3497   20.582   7.9620 1.476208 11.53739 
1 1 1  -16   15    5 o   15.870   6.4801   2.5766   4.2500   2.9263   6.8475   2.3575   5.4203   18.280   7.8833   16.757   7.1146 1.523830 10.61904 
1 1 1  -16   15    6 o   59.788   6.3122   55.130   9.7068   55.130   9.7068   0.0000   0.0000   59.788   6.3122  ?   ?  0.000000 6.312244 
1 1 1  -16   15    7 o   23.369   6.9295   9.0787   4.5322   15.391   6.9931   4.5070   5.9512   28.841   8.6203   18.551   7.6320 10.29075 11.51332 
1 1 1  -16   15    8 o   28.132   6.3119   12.749   4.5232   11.649   6.5972   13.725   6.2135   24.859   8.4767   27.417   8.1098 -2.557856 11.73132 
1 1 1  -16   15    9 o   46.533   6.6485   35.425   7.8496   35.425   7.8496   0.0000   0.0000   46.533   6.6485  ?   ?  0.000000 6.648507 
1 1 1  -16   15   10 o   24.580   6.8416   10.498   4.5531   9.0914   6.5594   11.806   6.3250   21.716   8.2991   24.470   8.3002 -2.754416 11.73747 
1 1 1  -16   15   11 o   28.032   6.1424   13.022   4.3724   6.6702   6.1473   19.526   6.2203   19.389   7.8389   32.961   7.4067 -13.57241 10.78459 
1 1 1  -16   15   12 o   24.344   6.3153   10.136   4.0492   7.3878   5.4199   13.609   6.0918   19.921   7.5603   26.102   8.0952 -6.181118 11.07660 
1 1 1  -16   16    1 o   28.551   6.4618   12.875   4.7057   9.4139   6.5734   16.513   6.7395   23.352   8.4225   30.796   8.2247 -7.444197 11.77215 
1 1 1  -16   16    2 o   20.525   6.8852   6.7375   4.3518   5.4038   6.2519   7.9911   6.0613   19.603   7.9124   21.882   8.0578 -2.278751 11.29306 
1 1 1  -16   16    3 o   11.089   5.2945  -4.2296   4.2891  -9.4183   6.2244   0.4614   5.9184   11.859   5.8240   15.746   7.0370 -3.887137 9.134474 
1 1 1  -16   16    4 o   13.406   5.9900  -0.1955   4.2863   2.1595   6.0981  -2.4951   6.0259   16.878   7.3578   14.182   6.6168 2.695777 9.895430 
1 1 1  -16   16    5 o   27.067   6.4230   11.926   4.4720   12.070   6.3425   11.783   6.3064   25.435   8.3039   25.153   8.2837 0.2825527 11.72922 
1 1 1  -16   16    6 o   18.532   6.8988   5.4791   4.4662   13.485   6.4923  -1.7129   6.1535   26.544   8.3768   14.468   6.7289 12.07553 10.74477 
1 1 1  -16   16    7 o   22.599   6.6933   8.7621   4.2304   12.886   6.2192   5.2105   5.7712   25.847   8.2033   18.442   7.5432 7.404215 11.14420 
1 1 1  -16   16    8 o   13.686   5.9700   1.0670   4.0197   3.0130   5.9727  -0.5441   5.4347   16.702   7.2816   14.102   6.4745 2.600197 9.743768 
1 1 1  -16   16    9 o   11.756   5.4629  -1.6314   4.0421  -0.0406   6.0408  -2.9211   5.4391   14.813   6.8102   12.825   6.0770 1.987995 9.127375 
1 1 1  -16   16   10 o   20.343   7.2181   7.6667   4.8085   13.511   7.9928   4.3517   6.0197   24.041   9.1674   17.369   7.4391 6.671619 11.80601 
1 1 1  -16   17    1 o   28.133   6.2613   12.797   4.4817   13.103   6.2705   12.477   6.4078   26.472   8.2136   25.667   8.3450 0.8052673 11.70905 
1 1 1  -16   17    2 o   12.300   5.6454  -1.2795   4.1273   0.1187   5.7833  -2.7308   5.8919   15.057   6.8227   13.704   6.4415 1.353852 9.383085 
1 1 1  -16   17    3 o   22.270   7.0055   8.6577   4.5440   10.643   6.6801   6.9477   6.1991   23.289   8.4767   20.044   7.9499 3.245090 11.62130 
1 1 1  -16   17    4 o   20.172   6.8513   7.0235   4.3095   3.6815   6.1202   10.310   6.0693   17.360   7.4698   23.087   8.1180 -5.726357 11.03174 
1 1 1  -16   17    5 o   22.925   6.6178   9.1199   4.1827   15.917   6.1847   3.3905   5.6782   28.957   7.9406   16.771   7.2050 12.18649 10.72221 
1 1 1  -16   17    6 o   11.422   5.3073  -1.6444   3.8132   2.4152   5.7583  -4.8148   5.0888   16.036   7.0658   11.604   5.5988 4.432121 9.015092 
1 1 1  -16   17    7 o   13.987   6.0183   1.6526   3.9726   1.1167   5.6770   2.1668   5.5611   15.084   6.8040   15.655   6.9184 -0.5708456 9.703551 
1 1 1  -16   17    8 o   17.712   6.6947   5.3481   4.2389   7.5307   6.0444   3.2358   5.9462   19.728   7.8420   16.462   7.2187 3.265736 10.65864 
1 1 1  -16   18    1 o   17.061   6.6810   4.4910   4.3273   5.8797   5.9916   2.9768   6.2566   18.753   7.6799   16.777   7.3797 1.975784 10.65085 
1 1 1  -16   18    2 o   15.964   6.5266   3.4528   4.3181   6.3922   6.2817   0.8195   5.9456   19.114   7.8498   15.215   6.9036 3.898921 10.45370 
1 1 1  -16   18    3 o   11.042   5.2199  -2.6700   3.9695  -0.8289   5.7178  -4.3830   5.5151   14.080   6.5273   12.261   5.8937 1.819017 8.794344 
1 1 1  -16   18    4 o   17.181   6.6485   4.8003   4.2465   6.2109   6.0550   3.4350   5.9570   18.745   7.7035   16.683   7.2727 2.061499 10.59411 
1 1 1  -16   18    5 o   15.812   6.3488   3.6625   4.0024   0.7999   5.5264   6.8203   5.8042   14.657   6.6524   19.108   7.6549 -4.450657 10.14166 
1 1 1  -15  -19    1 o   13.483   6.0714  -0.9617   4.4976   1.9188   6.4064  -3.7612   6.3156   17.591   7.6054   14.350   6.7209 3.240638 10.14956 
1 1 1  -15  -19    2 o   12.047   5.5431  -2.0365   4.0134  -3.6185   5.6063  -0.3735   5.7480   13.535   6.3370   15.484   6.9263 -1.948923 9.387829 
1 1 1  -15  -19    3 o   31.513   6.4539   15.216   5.1326   25.170   7.5354   6.6026   7.0102   39.781   7.5291   21.502   8.4775 18.27861 11.33822 
1 1 1  -15  -19    4 o   17.327   6.7027   3.7077   4.3148   2.1834   5.7992   5.5979   6.4579   17.280   7.3486   20.447   8.1127 -3.166687 10.94616 
1 1 1  -15  -19    5 o   26.064   6.5998   10.562   4.4969   11.679   6.3850   9.4621   6.3344   26.396   8.3044   24.045   8.3024 2.351460 11.74275 
1 1 1  -15  -19    6 o   17.853   6.7358   4.1987   4.2862   4.7843   6.3017   3.6946   5.8469   19.703   7.9469   18.506   7.5836 1.196377 10.98467 
1 1 1  -15  -19    8 o   25.055   6.5807   9.7615   4.3614   10.954   6.4090   8.7333   5.9522   25.600   8.3469   23.300   8.0478 2.299496 11.59473 
1 1 1  -15  -19    9 o   28.374   6.0710   12.190   4.3626   7.0336   6.2034   17.235   6.1364   21.619   8.1142   32.925   7.3255 -11.30673 10.93179 
1 1 1  -15  -19   10 o   22.213   6.6258   7.6588   4.1345  -1.0118   5.6487   17.665   6.0680   14.992   6.7725   33.466   7.1596 -18.47374 9.855239 
1 1 1  -15  -19   11 o   27.837   6.3190   11.902   4.4886   15.258   6.4853   8.8154   6.2189   30.270   8.0604   23.313   8.2154 6.957483 11.50920 
1 1 1  -15  -18    1 o   37.096   5.4722   19.984   5.1421   18.032   7.1164   22.117   7.4383   33.148   8.2527   37.149   7.9096 -4.001167 11.43103 
1 1 1  -15  -18    2 o   28.555   6.4623   12.406   4.7067   9.4864   6.2958   16.105   7.0868   24.340   8.2809   31.159   8.4816 -6.819214 11.85374 
1 1 1  -15  -18    3 o   19.585   6.7476   5.5540   4.1830   5.6024   5.4726   5.4859   6.4872   20.204   7.6139   20.642   8.1498 -0.4385777 11.15304 
1 1 1  -15  -18    4 o   26.400   6.7110   10.704   4.6370   12.891   6.3467   8.2000   6.7912   28.149   8.1595   23.198   8.5311 4.951603 11.80494 
1 1 1  -15  -18    7 o   30.029   6.1679   13.474   4.6750   17.185   6.7471   10.048   6.4837   32.730   7.9685   25.011   8.4041 7.718487 11.58123 
1 1 1  -15  -18    8 o   12.621   5.6431  -0.8637   3.8106   6.5302   5.4711  -7.8298   5.3104   21.173   7.6766   11.459   5.5735 9.713452 9.486571 
1 1 1  -15  -18    9 o   22.337   6.8627   7.6463   4.3897   9.5497   6.0200   5.4851   6.4147   24.455   8.0953   20.587   8.1117 3.867718 11.46007 
1 1 1  -15  -18   10 o   20.717   6.5815   6.4567   4.0025   3.3436   5.3173   10.526   6.0797   17.940   7.2775   25.484   8.1132 -7.543245 10.89884 
1 1 1  -15  -18   11 o   18.183   6.5891   4.5429   4.0300   3.3913   5.4001   5.9903   6.0542   18.005   7.3227   20.751   7.9629 -2.745392 10.81806 
1 1 1  -15  -18   12 o   11.059   5.1692  -2.8192   3.7040  -5.3336   5.1884  -0.2057   5.2896   12.205   5.8261   15.114   6.7098 -2.908240 8.886242 
1 1 1  -15  -18   13 o   21.231   6.6147   6.9094   4.0621   8.7065   6.0472   5.4316   5.4836   23.319   8.1085   19.857   7.5882 3.462420 11.10538 
1 1 1  -15  -18   14 o   17.559   6.3808   4.2170   3.7830   6.9250   5.1866   1.1385   5.5300   21.283   7.5023   16.268   7.0498 5.014477 10.29487 
1 1 1  -15  -18   15 o   31.843   5.1561   14.749   4.1412   15.314   5.8786   14.192   5.8347   30.885   7.3877   29.588   7.5317 1.297194 10.55011 
1 1 1  -15  -17    1 o   38.818   5.3344   21.453   5.2648   10.712   7.1888   33.878   7.7321   25.988   8.8487   48.194   6.2937 -22.20571 10.85863 
1 1 1  -15  -17    2 o   28.734   6.0416   12.139   4.3898   12.721   6.4532   11.638   5.9889   28.323   8.2328   27.250   7.9341 1.073030 11.43368 
1 1 1  -15  -17    3 o   27.923   6.2290   11.527   4.4268   6.4495   6.3085   16.453   6.2134   21.802   8.1828   32.784   7.4290 -10.98236 11.05208 
1 1 1  -15  -17    5 o   41.358   4.4791   23.662   4.7604   23.442   6.6830   23.889   6.7827   39.894   6.6485   40.255   6.6866 -0.3601189 9.429352 
1 1 1  -15  -17    6 o   50.442   4.0898   34.784   5.3411   34.679   7.7396   34.878   7.3802   49.011   6.1845   49.407   5.8322 -0.3964005 8.500792 
1 1 1  -15  -17    7 o   44.553   4.4676   27.425   5.1281   16.363   6.9790   40.406   7.5603   32.203   8.2589   53.451   5.4944 -21.24813 9.919600 
1 1 1  -15  -17    8 o   27.499   7.8596   11.789   5.9267   11.789   5.9267   0.0000   0.0000   27.499   7.8596  ?   ?  0.000000 7.859598 
1 1 1  -15  -17    9 o   39.676   4.5433   21.877   4.6227   15.010   6.0926   31.194   7.0969   31.154   7.5643   46.511   5.9813 -15.35769 9.643350 
1 1 1  -15  -17   10 o   35.430   4.7629   17.621   4.2952   19.583   6.2277   15.841   5.9319   36.135   6.8501   32.176   7.2350 3.959023 9.963384 
1 1 1  -15  -17   11 o   16.918   6.2731   3.5677   3.6855   1.2696   5.0516   6.1828   5.3889   16.119   6.8569   20.964   7.6161 -4.844887 10.24802 
1 1 1  -15  -17   12 o   15.348   6.0852   2.3214   3.6311   0.7463   4.8656   4.3012   5.4549   15.430   6.6497   19.053   7.4889 -3.623523 10.01511 
1 1 1  -15  -17   13 o   19.166   6.5492   5.2765   3.9382   3.8112   5.1917   7.2622   6.0437   18.327   7.2732   22.124   8.0613 -3.797527 10.85745 
1 1 1  -15  -17   14 o   14.029   5.7160   1.5796   3.2978   5.7456   4.4416  -3.5382   4.9230   19.881   6.9472   12.707   5.9458 7.173949 9.144166 
1 1 1  -15  -17   15 o   43.256   6.0942   27.765   6.6933   27.765   6.6933   0.0000   0.0000   43.256   6.0942  ?   ?  0.000000 6.094167 
1 1 1  -15  -17   16 o   14.807   5.9002   2.1799   3.4293  -0.1867   4.6693   4.9514   5.0531   14.312   6.3313   19.152   7.2925 -4.840811 9.657440 
1 1 1  -15  -16    1 o   12.501   5.5366  -0.7223   3.5802  -7.9932   5.5752   4.3801   4.6704   11.967   5.7948   18.853   7.0476 -6.885590 9.124055 
1 1 1  -15  -16    3 o   17.974   7.5389   1.9879   5.9673   0.0000   0.0000   1.9879   5.9673  ?   ?    17.974   7.5389 0.000000 7.538906 
1 1 1  -15  -16    4 o   28.200   5.7825   11.451   4.1156   11.296   6.1611   11.575   5.5306   27.191   8.0831   27.685   7.4748 -0.4939461 11.00946 
1 1 1  -15  -16    5 o   17.246   6.1638   3.7763   3.5125   0.5641   5.0699   6.7414   4.8709   15.838   6.8064   21.761   7.2844 -5.922977 9.969393 
1 1 1  -15  -16    6 o   47.375   6.4799   32.302   7.8067   32.302   7.8067   0.0000   0.0000   47.375   6.4799  ?   ?  0.000000 6.479882 
1 1 1  -15  -16    7 o   43.101   4.3914   25.473   4.8740   20.809   6.9229   30.057   6.8631   37.361   7.3573   46.061   5.8365 -8.699947 9.391159 
1 1 1  -15  -16    8 o   22.026   6.1857   7.0702   3.7045   5.3039   5.6364   8.4134   4.9153   20.550   7.7303   23.811   7.2520 -3.261574 10.59950 
1 1 1  -15  -16    9 o   22.631   6.0943   7.4860   3.6822   10.821   5.8257   5.2671   4.7517   26.620   7.8466   19.914   7.1635 6.706821 10.62476 
1 1 1  -15  -16   10 o   31.986   5.0190   14.399   4.0545   18.438   6.2040   11.388   5.3568   35.211   6.9935   27.400   7.3390 7.811081 10.13752 
1 1 1  -15  -16   11 o   19.262   6.1593   5.2713   3.5011  -0.7599   4.7549   12.413   5.1743   14.350   6.3666   28.734   6.9673 -14.38480 9.438080 
1 1 1  -15  -16   12 o   16.480   6.1090   3.2756   3.4948   8.5745   5.1484  -1.2523   4.7592   23.855   7.4492   13.999   6.2793 9.856160 9.742760 
1 1 1  -15  -16   13 o   15.573   5.7940   2.8735   3.1493   2.9798   4.3808   2.7599   4.5307   16.984   6.6998   16.918   6.7682 0.6608009E-01 9.523463 
1 1 1  -15  -16   14 o   37.147   4.4517   19.201   4.2326   13.597   5.7670   25.743   6.2316   29.595   7.4631   42.246   5.8016 -12.65069 9.452853 
1 1 1  -15  -16   15 o   48.717   5.5333   34.046   6.9150   34.046   6.9150   0.0000   0.0000   48.717   5.5333  ?   ?  0.000000 5.533341 
1 1 1  -15  -16   17 o   15.400   5.9248   2.7250   3.3570   3.1553   4.7170   2.2834   4.7784   17.183   6.8948   16.443   6.8090 0.7394924 9.690296 
1 1 1  -15  -16   18 o   24.641   5.5401   9.0359   3.4785   7.3321   4.7869   10.942   5.0634   21.750   7.2196   26.232   7.1813 -4.481939 10.18303 
1 1 1  -15  -15    2 o   76.950   3.5389   79.069   7.1118   77.099   10.266   80.886   9.8612   74.815   5.2885   76.893   4.9369 -2.077805 7.234687 
1 1 1  -15  -15    3 o   57.071   3.7517   43.765   5.5606   38.596   7.8264   49.034   7.9018   52.562   5.7981   59.721   5.1159 -7.158455 7.732392 
1 1 1  -15  -15    4 o   40.275   4.2421   22.065   4.3947   21.233   6.4357   22.792   6.0157   38.431   6.6533   40.222   5.9026 -1.790806 8.894232 
1 1 1  -15  -15    5 o   9.2873   4.4159  -3.4707   2.9210  -0.6372   5.2008  -4.7763   3.5304   15.275   6.7232   9.8680   4.7359 5.406564 8.223756 
1 1 1  -15  -15    6 f   16.431   5.9656   3.2351   3.3057   5.9723   5.2861   1.4772   4.2362   21.262   7.5654   15.601   6.4312 5.660284 9.929592 
1 1 1  -15  -15    7 o   38.244   4.3796   19.976   4.2953   24.775   6.4392   16.128   5.7654   41.868   6.0659   33.280   6.8616 8.587639 9.158462 
1 1 1  -15  -15    8 o   31.025   4.8207   13.362   3.7791   6.9117   5.3132   19.967   5.3763   22.291   7.6072   37.696   5.6341 -15.40565 9.466367 
1 1 1  -15  -15    9 o   63.782   3.5165   54.492   5.8348   45.896   8.1740   63.423   8.3314   57.468   5.5142   68.162   4.7093 -10.69405 7.251468 
1 1 1  -15  -15   10 o   60.413   3.5663   48.980   5.6016   43.246   7.9253   54.704   7.9183   55.714   5.5196   63.158   4.8375 -7.444237 7.339470 
1 1 1  -15  -15   11 o   65.869   3.5160   58.215   6.0264   49.545   8.4421   67.223   8.6054   59.615   5.4840   70.052   4.7316 -10.43664 7.243115 
1 1 1  -15  -15   12 o   55.457   3.6437   41.443   5.2477   45.453   7.8092   38.140   7.0861   57.136   5.2937   52.328   5.2565 4.808754 7.460179 
1 1 1  -15  -15   13 o   46.037   3.8490   28.767   4.5851   20.527   6.4088   37.406   6.5626   37.333   6.8249   51.960   4.8939 -14.62730 8.398237 
1 1 1  -15  -15   14 o   13.022   5.4263   0.8295   3.0622   1.1890   4.5235   0.5255   4.1604   15.536   6.5425   14.462   6.1889 1.074650 9.005948 
1 1 1  -15  -15   16 o   20.216   6.0082   5.9896   3.4043   3.3808   5.0450   8.1705   4.6127   17.964   7.1570   23.230   7.0142 -5.265249 10.02110 
1 1 1  -15  -15   17 o   14.519   5.8694   1.7906   3.4461   2.4662   4.9088   1.1340   4.8390   16.890   6.9381   15.690   6.6935 1.200450 9.640534 
1 1 1  -15  -15   18 o   34.672   4.3684   16.845   3.8676   17.146   5.4619   16.542   5.4774   33.728   6.4357   33.014   6.5839 0.7142563 9.206841 
1 1 1  -15  -15   19 o   16.052   5.9085   3.3169   3.2586   6.5873   4.5922   0.0002   4.6247   20.849   7.0725   14.401   6.3392 6.448344 9.497671 
1 1 1  -15  -14    1 o   49.816   4.0638   33.411   5.2408   30.757   7.5223   35.914   7.3056   46.808   6.3149   51.007   5.5752 -4.199100 8.423820 
1 1 1  -15  -14    2 o   86.111   3.4182   98.471   7.6869   97.234   11.243   99.557   10.533   84.561   5.1154   85.821   4.7178 -1.260506 6.958849 
1 1 1  -15  -14    3 o   65.949   3.6272   58.022   6.2231   56.866   9.1416   59.020   8.4956   64.421   5.4860   65.911   4.9722 -1.489815 7.404014 
1 1 1  -15  -14    4 o   22.660   6.0385   7.2963   3.6380   11.752   5.5940   4.0303   4.7891   28.389   7.4512   18.959   7.1269 9.429525 10.31084 
1 1 1  -15  -14    5 f   39.314   4.4807   20.995   4.5181   24.450   7.0625   18.601   5.8783   41.532   6.7427   36.242   6.4470 5.289757 9.328925 
1 1 1  -15  -14    6 o   46.685   3.8784   29.252   4.6857   18.200   6.5437   40.883   6.7127   35.470   7.3075   54.908   4.7274 -19.43817 8.703390 
1 1 1  -15  -14    7 o   60.372   3.5659   48.622   5.5972   48.259   8.3661   48.916   7.5308   59.315   5.4623   60.025   4.8455 -0.7100906 7.301700 
1 1 1  -15  -14    8 f   32.839   4.8327   14.842   4.0206   14.523   6.1237   15.083   5.3305   31.480   7.5468   32.492   6.5089 -1.012106 9.965955 
1 1 1  -15  -14    9 o   48.259   3.7438   31.238   4.6813   27.193   6.8167   34.849   6.4401   44.057   6.0874   50.507   4.9461 -6.450436 7.843432 
1 1 1  -15  -14   10 o   48.896   3.7474   32.100   4.7488   34.543   7.3864   30.379   6.1999   49.827   5.7840   47.001   5.1346 2.825989 7.734301 
1 1 1  -15  -14   11 o   50.949   3.6643   34.840   4.8429   25.033   6.7505   45.241   6.9517   41.983   6.3558   57.633   4.6586 -15.64928 7.880285 
1 1 1  -15  -14   12 f   11.072   4.9293  -0.8783   2.8741  -1.4695   4.6399  -0.5102   3.6611   13.840   6.2045   12.909   5.6625 0.9302921 8.399976 
1 1 1  -15  -14   13 o   68.225   3.2859   62.036   5.8546   57.196   8.2108   67.042   8.3502   64.549   4.9075   70.123   4.5850 -5.573914 6.716098 
1 1 1  -15  -14   15 o   18.706   5.9266   4.9269   3.2472   3.5474   4.8086   6.0833   4.4027   18.116   7.0569   20.729   6.9255 -2.613214 9.887453 
1 1 1  -15  -14   16 o   18.561   5.9410   4.8590   3.2566   3.0172   4.7520   6.4900   4.4719   17.474   6.9510   21.200   6.9752 -3.726225 9.847319 
1 1 1  -15  -14   17 o   20.359   5.8189   6.0475   3.2486   6.3590   4.5128   5.7124   4.6802   20.959   7.0115   20.234   7.1273 0.7242661 9.998000 
1 1 1  -15  -14   18 o   30.914   4.6325   13.456   3.6247   14.561   5.4320   12.568   4.8667   30.933   6.8997   28.853   6.6018 2.080221 9.549317 
1 1 1  -15  -14   19 o   50.761   3.4799   35.037   4.5852   25.429   6.1889   46.728   6.8267   41.728   5.8393   57.865   4.5543 -16.13683 7.405336 
1 1 1  -15  -14   20 o   30.040   8.8409   15.449   7.4008   15.449   7.4008   0.0000   0.0000   30.040   8.8409  ?   ?  0.000000 8.840939 
1 1 1  -15  -13    1 o   48.156   3.9934   31.075   4.9768   26.771   6.9788   35.529   7.0993   43.850   6.2729   50.993   5.4139 -7.142292 8.286076 
1 1 1  -15  -13    2 o   23.942   6.0200   8.1057   3.7602   3.5992   5.3777   12.416   5.2596   19.210   7.4684   29.441   6.9520 -10.23144 10.20328 
1 1 1  -15  -13    3 o   34.037   4.8344   15.829   4.1764   17.715   6.0665   14.130   5.7582   35.350   6.8184   31.377   7.1823 3.973324 9.903371 
1 1 1  -15  -13    4 o   23.809   5.7543   7.9841   3.5382   7.1053   5.0836   8.8097   4.9274   22.801   7.4339   24.894   7.1819 -2.093571 10.33645 
1 1 1  -15  -13    5 f   51.715   3.7344   35.673   5.0096   39.848   7.4899   32.293   6.7388   54.086   5.3738   48.632   5.3970 5.454510 7.616138 
1 1 1  -15  -13    6 o   27.452   5.2812   10.479   3.6487   12.831   5.7320   8.8776   4.7311   29.828   7.3951   24.968   6.9828 4.860365 10.17087 
1 1 1  -15  -13    7 o   35.483   4.3324   17.044   3.9312   19.262   6.0449   15.419   5.1751   37.011   6.4907   33.125   6.2106 3.886642 8.983346 
1 1 1  -15  -13    8 o   53.102   3.7289   37.627   5.1384   39.960   7.6627   35.722   6.9264   54.068   5.5036   51.196   5.2552 2.872360 7.609613 
1 1 1  -15  -13    9 o   20.668   5.7239   5.9940   3.1953   6.8061   5.0216   5.4415   4.1420   22.354   7.3933   20.193   6.7164 2.161703 9.988503 
1 1 1  -15  -13   10 o   35.476   4.3798   17.090   3.9716   20.749   6.2842   14.658   5.1248   38.340   6.5091   32.162   6.3269 6.177853 9.077275 
1 1 1  -15  -13   11 o   15.443   5.8260   2.5091   3.2063   1.4513   4.8269   3.3445   4.2893   16.498   6.8386   17.709   6.7246 -1.210409 9.590969 
1 1 1  -15  -13   12 o   23.481   5.5009   7.8087   3.3141   8.0557   5.2249   7.6424   4.2868   23.793   7.5155   23.116   6.7074 0.6765347 10.07339 
1 1 1  -15  -13   14 o   66.168   4.9143   59.916   8.4313   59.916   8.4313   0.0000   0.0000   66.168   4.9143  ?   ?  0.000000 4.914319 
1 1 1  -15  -13   15 o   57.777   3.3979   44.702   5.1043   38.688   7.1781   50.854   7.2598   52.813   5.2751   61.028   4.5888 -8.214752 6.991634 
1 1 1  -15  -13   16 o   14.665   5.5954   2.2618   2.9787   2.1775   4.4768   2.3288   3.9901   16.459   6.6772   16.022   6.3706 0.4370594 9.228760 
1 1 1  -15  -13   17 o   16.495   5.7801   3.5352   3.0757   5.8665   4.7821   1.8905   4.0167   20.583   7.2076   15.542   6.3176 5.040962 9.584429 
1 1 1  -15  -13   18 o   37.526   3.7574   19.190   3.6328   25.068   5.5765   14.857   4.7883   42.208   5.1670   31.975   5.9533 10.23322 7.882893 
1 1 1  -15  -13   19 o   52.132   4.7978   37.955   6.4587   37.955   6.4587   0.0000   0.0000   52.132   4.7978  ?   ?  0.000000 4.797848 
1 1 1  -15  -13   20 o   31.738   4.1685   14.041   3.3715   13.023   4.9128   14.948   4.6354   29.251   6.5894   31.897   5.7775 -2.645685 8.763527 
1 1 1  -15  -12    1 o   71.507   5.0982   68.896   9.4582   68.896   9.4582   0.0000   0.0000   71.507   5.0982  ?   ?  0.000000 5.098219 
1 1 1  -15  -12    2 o   25.169   6.1043   8.9123   3.9710   3.8075   5.8072   13.396   5.4423   19.948   7.7594   30.721   6.9463 -10.77313 10.41435 
1 1 1  -15  -12    3 o   32.442   5.1518   14.427   4.2188   11.129   6.0625   17.523   5.8746   27.915   7.9390   35.360   6.6046 -7.445011 10.32708 
1 1 1  -15  -12    4 o   76.036   3.4071   76.370   6.7655   72.403   9.5610   80.349   9.5749   73.386   5.0189   77.435   4.7578 -4.048882 6.915655 
1 1 1  -15  -12    5 o   35.109   4.7287   16.730   4.2254   14.573   6.1131   18.703   5.8470   31.934   7.4640   36.653   6.3378 -4.718111 9.791834 
1 1 1  -15  -12    6 o   54.815   3.7149   39.957   5.2866   39.057   7.4564   40.867   7.4964   53.660   5.3939   54.939   5.2903 -1.278538 7.555253 
1 1 1  -15  -12    7 o   43.095   3.9726   24.843   4.4205   23.344   6.2796   26.316   6.2240   41.134   6.0242   43.885   5.5551 -2.750874 8.194462 
1 1 1  -15  -12    8 o   45.861   3.9507   28.114   4.6854   26.368   6.6151   29.872   6.6374   43.770   5.9406   46.778   5.5410 -3.007542 8.123636 
1 1 1  -15  -12    9 o   8.8185   4.2577  -4.5523   2.9553  -2.9543   4.6187  -5.6602   3.8457   13.038   5.9797   10.148   4.8889 2.890123 7.723892 
1 1 1  -15  -12   10 o   26.862   5.3890   10.057   3.6489   17.891   5.6154   4.3314   4.8004   35.763   6.2393   19.415   7.1672 16.34860 9.502501 
1 1 1  -15  -12   11 o   18.380   5.9635   4.5048   3.2729   1.2188   4.6831   7.6423   4.5761   16.173   6.7225   23.301   6.9752 -7.127451 9.687401 
1 1 1  -15  -12   13 o   29.400   4.9297   11.953   3.6510   9.2006   5.4902   14.135   4.8886   25.294   7.6557   31.605   6.1442 -6.311718 9.816339 
1 1 1  -15  -12   14 o   82.713   4.6696   92.558   10.045   92.558   10.045   0.0000   0.0000   82.713   4.6696  ?   ?  0.000000 4.669608 
1 1 1  -15  -12   15 o   49.112   3.5131   32.310   4.4761   33.348   6.6159   31.434   6.0786   49.165   5.2332   47.861   4.9340 1.303734 7.192387 
1 1 1  -15  -12   16 o   23.003   5.0375   7.4883   2.9423   9.6139   4.6651   6.0842   3.7916   25.584   6.8472   20.699   6.3811 4.884598 9.359621 
1 1 1  -15  -12   17 o   33.752   4.1230   15.594   3.5586   16.663   5.1725   14.633   4.9035   34.073   6.0338   31.844   6.1187 2.229599 8.593320 
1 1 1  -15  -12   18 o   28.733   4.5123   11.506   3.2743   13.776   4.8550   9.6117   4.4346   30.697   6.2682   25.434   6.6142 5.262846 9.112514 
1 1 1  -15  -12   19 o   33.066   6.1857   15.978   5.1451   15.978   5.1451   0.0000   0.0000   33.066   6.1857  ?   ?  0.000000 6.185669 
1 1 1  -15  -12   20 o   13.058   5.2673   1.3412   2.7687   4.9765   4.2420  -1.3568   3.6545   19.046   6.7772   12.052   5.4456 6.993857 8.693991 
1 1 1  -15  -12   21 o   30.573   6.0563   13.916   4.6645   13.916   4.6645   0.0000   0.0000   30.573   6.0563  ?   ?  0.000000 6.056323 
1 1 1  -15  -11    1 o   13.690   5.7045   0.6449   3.3841  -0.5555   5.4410   1.4022   4.3216   16.012   6.9657   15.946   6.5254 0.6561470E-01 9.544785 
1 1 1  -15  -11    2 o   58.504   3.7075   45.385   5.6353   50.464   8.0885   40.595   7.8556   61.301   5.0988   54.787   5.5679 6.514034 7.549749 
1 1 1  -15  -11    3 o   75.915   3.3580   75.952   6.6573   68.754   9.0649   84.379   9.8087   71.710   4.8693   79.518   4.7450 -7.808311 6.798908 
1 1 1  -15  -11    4 o   68.747   3.5105   62.492   6.2815   71.313   9.2351   54.898   8.5692   73.043   4.8693   63.948   5.1756 9.095215 7.106092 
1 1 1  -15  -11    5 o   52.056   3.8365   36.000   5.1788   39.153   7.5393   33.183   7.1259   53.854   5.4350   49.481   5.6139 4.372669 7.813801 
1 1 1  -15  -11    6 o   39.770   4.3222   21.211   4.4168   19.413   6.4002   22.846   6.1029   37.313   6.8193   40.856   5.8901 -3.542362 9.010935 
1 1 1  -15  -11    7 o   41.767   4.1591   23.339   4.4762   28.462   6.6880   19.181   6.0245   45.715   5.7277   37.186   6.4367 8.528828 8.616192 
1 1 1  -15  -11    8 o   89.099   3.2857  104.678   7.6453  107.645   10.957  101.863   10.673   89.786   4.6892   87.332   4.6969 2.454041 6.636946 
1 1 1  -15  -11    9 o   38.330   4.2198   19.733   4.1540   19.687   5.9402   19.777   5.8112   37.684   6.2553   37.827   6.0892 -0.1429367 8.729646 
1 1 1  -15  -11   10 o   28.898   5.1111   11.498   3.7161   10.666   5.5233   12.185   5.0229   27.357   7.5049   29.346   6.7013 -1.988827 10.06139 
1 1 1  -15  -11   12 o   41.498   3.9199   23.074   4.1978   14.646   5.7272   32.857   6.1707   32.032   7.0385   49.281   4.8579 -17.24875 8.552178 
1 1 1  -15  -11   13 o   34.321   4.3363   15.966   3.7999   12.720   5.5199   18.890   5.2387   29.725   7.1893   36.961   5.6029 -7.236113 9.114777 
1 1 1  -15  -11   14 o   39.759   3.8394   21.231   3.9369   27.608   6.1329   16.761   5.1345   44.856   5.3404   34.617   5.8906 10.23870 7.951024 
1 1 1  -15  -11   15 o   19.064   5.5630   5.0708   2.9413   0.8568   4.5165   8.1742   3.8759   15.536   6.5397   23.920   6.1656 -8.383928 8.987892 
1 1 1  -15  -11   16 o   25.503   4.6539   9.0407   2.9854   9.9683   4.6045   8.3680   3.9212   26.192   6.7035   24.117   6.1936 2.074966 9.126775 
1 1 1  -15  -11   17 o   35.064   3.8400   16.668   3.4588   17.255   5.2799   16.226   4.5779   34.805   6.0272   34.032   5.3255 0.7724342 8.042872 
1 1 1  -15  -11   18 o   49.438   5.0052   33.833   6.3730   33.833   6.3730   0.0000   0.0000   49.438   5.0052  ?   ?  0.000000 5.005188 
1 1 1  -15  -11   19 o   53.669   3.1984   38.614   4.4625   36.476   6.2524   40.833   6.3709   51.387   4.7116   54.508   4.5163 -3.120975 6.526514 
1 1 1  -15  -11   20 o   19.530   5.5056   5.5166   2.9289   3.2633   4.5045   7.1670   3.8552   17.423   6.8181   22.022   6.3524 -4.598774 9.318760 
1 1 1  -15  -11   21 o   33.685   3.8499   15.601   3.3259   14.080   4.8380   16.965   4.5796   30.789   6.2309   34.438   5.2589 -3.649210 8.153549 
1 1 1  -15  -10    1 o  110.748   3.3364  161.396   9.6495  157.397   13.609  165.439   13.684  108.925   4.7842  111.707   4.6907 -2.782051 6.700080 
1 1 1  -15  -10    2 o   28.237   5.6329   10.991   4.0082   6.4117   5.8275   15.102   5.5219   22.768   7.9575   32.971   6.6426 -10.20228 10.36561 
1 1 1  -15  -10    3 o   52.713   3.7581   36.803   5.1396   38.242   7.4917   35.524   7.0641   53.331   5.4558   51.413   5.3391 1.918041 7.633605 
1 1 1  -15  -10    4 o   17.795   6.2735   3.7601   3.6268   13.065   5.6498  -2.7618   4.7300   30.526   7.2032   13.465   6.1280 17.06074 9.457228 
1 1 1  -15  -10    5 o   84.018   3.3415   92.862   7.3316   89.511   10.432   96.133   10.307   82.002   4.8934   85.067   4.6571 -3.064301 6.755287 
1 1 1  -15  -10    6 o   51.146   3.8254   34.686   5.0725   35.419   7.3762   34.028   6.9868   51.250   5.6023   50.277   5.4062 0.9735603 7.785482 
1 1 1  -15  -10    7 o   46.965   3.8711   29.298   4.7055   22.308   6.3860   37.601   6.9603   40.341   6.2648   52.946   5.0969 -12.60491 8.076257 
1 1 1  -15  -10    8 o   81.720   3.2739   87.898   6.9869   81.976   9.7723   94.090   9.9934   78.426   4.7944   84.118   4.5663 -5.691811 6.620934 
1 1 1  -15  -10    9 o   50.338   3.7245   33.628   4.8615   32.007   6.9034   35.224   6.8474   48.631   5.5343   51.146   5.1988 -2.514503 7.593102 
1 1 1  -15  -10   11 f   56.175   6.1363   43.105   8.8557   0.0000   0.0000   43.105   8.8557  ?   ?    56.175   6.1363 0.000000 6.136335 
1 1 1  -15  -10   12 o   35.116   4.2295   16.616   3.8007   19.845   5.6265   13.907   5.1546   37.929   5.8699   31.444   6.4922 6.484972 8.752378 
1 1 1  -15  -10   13 o   95.211   3.1202  119.634   7.7582  109.620   10.696  130.751   11.270   90.615   4.5200   99.041   4.3572 -8.425522 6.278186 
1 1 1  -15  -10   14 o   80.279   3.0860   85.113   6.4699   77.242   8.8521   94.140   9.4797   75.880   4.4870   83.863   4.3433 -7.982964 6.244835 
1 1 1  -15  -10   15 o   33.554   4.0383   15.215   3.4676   17.952   5.1233   12.900   4.7105   35.961   5.6409   30.197   6.1814 5.763855 8.368333 
1 1 1  -15  -10   16 o   42.673   3.6380   24.400   4.0156   24.720   5.8113   24.107   5.5551   42.336   5.3775   41.875   5.1910 0.4608002 7.474205 
1 1 1  -15  -10   17 o   40.315   3.6228   21.844   3.7735   20.853   5.5876   22.675   5.1166   38.589   5.7175   40.607   4.9256 -2.018520 7.546636 
1 1 1  -15  -10   18 o   13.632   5.2099   1.8712   2.5852   3.1046   3.9606   0.9557   3.4123   16.923   6.4532   13.833   5.7431 3.090325 8.638690 
1 1 1  -15  -10   19 o   45.097   4.8086   28.104   5.5758   28.104   5.5758   0.0000   0.0000   45.097   4.8086  ?   ?  0.000000 4.808580 
1 1 1  -15  -10   20 o   24.970   4.4749   8.7449   2.8109   6.4585   4.1624   10.662   3.8113   21.092   6.7128   27.193   5.5547 -6.100353 8.713038 
1 1 1  -15  -10   21 o   25.899   4.3689   9.4016   2.8498   6.4984   4.3522   11.581   3.7706   21.073   6.8787   28.408   5.2766 -7.335711 8.669433 
1 1 1  -15  -10   22 o   43.626   4.6846   26.703   5.2536   26.703   5.2536   0.0000   0.0000   43.626   4.6846  ?   ?  0.000000 4.684573 
1 1 1  -15   -9    1 o  113.009   3.3740  167.868   9.9576  168.354   14.378  167.420   13.804  112.766   4.8822  112.510   4.6981 0.2560501 6.775569 
1 1 1  -15   -9    2 o   58.494   3.7178   45.207   5.6498   46.986   8.0909   43.515   7.8927   59.292   5.2806   57.021   5.3632 2.270214 7.526541 
1 1 1  -15   -9    3 f   66.170   3.5943   57.756   6.1878   57.535   8.8175   57.971   8.6857   65.687   5.1822   65.963   5.0812 -0.2762299 7.257696 
1 1 1  -15   -9    4 o   29.367   5.4479   11.800   4.0243   12.228   5.7346   11.385   5.6489   29.578   7.4329   28.558   7.4838 1.019804 10.54776 
1 1 1  -15   -9    5 o   19.025   6.2899   4.6267   3.6347   3.6742   5.1509   5.5714   5.1298   19.373   7.3661   21.391   7.4665 -2.018045 10.48843 
1 1 1  -15   -9    6 o  101.058   3.2523  134.179   8.5833  129.856   11.984  138.732   12.299   99.105   4.6304  102.445   4.5971 -3.340141 6.524880 
1 1 1  -15   -9    7 o   49.123   3.8830   31.987   4.9407   28.819   6.8945   35.332   7.0837   46.161   5.8504   51.310   5.3658 -5.148659 7.938453 
1 1 1  -15   -9    8 o   69.463   3.3259   63.445   6.0333   71.529   8.8989   56.568   8.2078   73.368   4.6687   65.163   4.8580 8.204765 6.737790 
1 1 1  -15   -9   11 o   37.799   4.1930   19.138   4.0693   12.079   5.6890   26.535   5.8232   29.229   7.4353   44.343   5.1228 -15.11397 9.029164 
1 1 1  -15   -9   12 o   39.592   3.9498   20.949   4.0294   17.026   5.7639   24.698   5.6353   34.936   6.5583   42.703   5.1576 -7.766773 8.343395 
1 1 1  -15   -9   13 o   34.090   4.1979   15.658   3.6583   8.1161   5.1077   23.601   5.2422   24.167   7.3989   41.758   4.9002 -17.59091 8.874487 
1 1 1  -15   -9   14 o   87.238   3.0597  100.379   6.9707   96.572   9.8237  104.241   9.8928   84.990   4.4414   88.478   4.2815 -3.487473 6.169044 
1 1 1  -15   -9   15 o   33.006   4.1859   14.738   3.5270   12.350   5.0340   17.041   4.9432   29.437   6.6989   35.095   5.5804 -5.657492 8.718672 
1 1 1  -15   -9   16 o   18.017   5.4789   4.4487   2.8072   5.3437   4.2775   3.7717   3.7204   20.134   6.8258   17.680   6.3409 2.453518 9.316622 
1 1 1  -15   -9   17 o   86.053   2.9874   97.971   6.7135   89.730   9.1078  107.777   9.9349   81.691   4.2841   89.664   4.2427 -7.973564 6.029464 
1 1 1  -15   -9   18 o   23.428   4.8130   7.6968   2.8462   6.3783   4.0757   8.9519   3.9764   21.244   6.6269   24.923   6.1476 -3.678795 9.039297 
1 1 1  -15   -9   19 o   35.012   3.6978   16.596   3.3299   18.093   4.7683   15.171   4.6522   35.971   5.2290   32.706   5.6511 3.265057 7.699124 
1 1 1  -15   -9   20 o   69.028   2.8826   63.349   5.1964   64.450   7.4781   62.320   7.2259   68.840   4.1794   67.737   4.1042 1.102921 5.857657 
1 1 1  -15   -9   21 o   16.528   5.2020   3.8083   2.5051   5.1267   3.9802   2.9434   3.2238   19.212   6.5840   15.767   5.8629 3.444197 8.816061 
1 1 1  -15   -9   22 o   23.527   6.3987   8.3208   4.0354   8.3208   4.0354   0.0000   0.0000   23.527   6.3987  ?   ?  0.000000 6.398701 
1 1 1  -15   -8    1 o   72.328   4.3825   69.231   8.2388   54.618   13.831   77.267   10.257   62.956   8.6405   76.228   5.1831 -13.27202 10.07590 
1 1 1  -15   -8    2 o  131.265   3.3582  226.277   11.512  219.932   16.033  233.029   16.541  129.043   4.7575  132.826   4.7684 -3.783401 6.735795 
1 1 1  -15   -8    3 o  109.713   3.3194  158.044   9.5107  159.550   13.585  156.596   13.319  109.922   4.7325  108.913   4.6827 1.009331 6.657672 
1 1 1  -15   -8    4 o   45.636   4.1325   27.647   4.8717   26.052   7.0775   29.084   6.7160   43.793   6.3756   46.498   5.6465 -2.705551 8.516575 
1 1 1  -15   -8    5 o   48.021   3.9702   30.556   4.9344   33.737   7.1557   27.673   6.8134   50.143   5.5580   45.273   5.9031 4.869629 8.107918 
1 1 1  -15   -8    6 o   81.621   3.3330   87.496   7.1044   98.574   10.610   78.491   9.5655   86.257   4.7279   76.928   4.7850 9.328819 6.726822 
1 1 1  -15   -8    7 o   96.677   3.2744  122.751   8.2672  128.691   11.812  117.046   11.575   98.717   4.5818   93.996   4.7304 4.721313 6.585559 
1 1 1  -15   -8    8 o   80.609   3.2995   85.365   6.9458   83.643   9.7573   87.135   9.8897   79.403   4.7268   81.058   4.6919 -1.655617 6.660089 
1 1 1  -15   -8   10 o   48.649   3.7243   31.352   4.6957   36.662   6.9920   26.989   6.3376   52.302   5.1875   44.709   5.5471 7.592640 7.594744 
1 1 1  -15   -8   11 o   61.955   3.3819   50.662   5.4511   43.231   7.4962   59.001   7.9410   56.815   5.1068   66.586   4.5948 -9.771198 6.869593 
1 1 1  -15   -8   12 o   36.591   4.1241   17.926   3.8722   17.994   5.7028   17.868   5.2745   36.105   6.2761   36.114   5.7882 -0.8789063E-02 8.537700 
1 1 1  -15   -8   13 o   30.755   4.6082   12.841   3.5873   13.736   5.3813   12.125   4.8126   31.253   6.7876   29.410   6.4440 1.843044 9.359284 
1 1 1  -15   -8   14 o   36.662   3.9773   18.024   3.7470   21.879   5.7674   15.209   4.9290   39.939   5.6905   33.109   5.9178 6.830093 8.209933 
1 1 1  -15   -8   15 o   54.310   3.3479   39.129   4.7252   38.955   6.8498   39.287   6.5268   53.698   4.9400   54.023   4.6722 -0.3250237 6.799477 
1 1 1  -15   -8   16 o   63.296   3.1449   52.949   5.1986   54.623   7.3317   51.257   7.3723   63.773   4.4298   61.696   4.6089 2.076416 6.392561 
1 1 1  -15   -8   17 o   59.914   3.1244   47.625   4.8717   50.270   6.9371   45.051   6.8431   61.105   4.3762   57.749   4.5749 3.355469 6.330931 
1 1 1  -15   -8   18 o   39.891   3.6346   21.369   3.7449   21.432   5.4383   21.311   5.1644   39.298   5.4454   39.302   5.1560 -0.4501343E-02 7.499099 
1 1 1  -15   -8   19 o   19.937   5.2209   5.6437   2.7505   8.9661   4.2195   3.1888   3.6270   24.824   6.4501   16.683   6.2158 8.140244 8.957641 
1 1 1  -15   -8   20 o   10.433   4.5860  -0.4557   2.4125  -3.7617   3.6594   2.0858   3.2086   10.622   5.0186   14.751   5.7594 -4.129226 7.639128 
1 1 1  -15   -8   21 o   60.387   2.9797   48.610   4.6990   53.463   6.8629   44.328   6.4475   62.562   4.2253   56.852   4.3762 5.709599 6.083097 
1 1 1  -15   -8   22 o   50.900   2.9694   34.718   3.9300   34.506   5.7717   34.901   5.3661   49.951   4.4719   50.455   4.1082 -0.5040817 6.072439 
1 1 1  -15   -8   23 o   16.444   6.9216   1.8073   5.0592   1.8073   5.0592   0.0000   0.0000   16.444   6.9216  ?   ?  0.000000 6.921631 
1 1 1  -15   -7    1 o  108.731   4.1058  155.581   11.658  169.938   14.005  123.168   21.042  113.494   4.7250   95.173   8.5576 18.32174 9.775373 
1 1 1  -15   -7    2 o   53.390   3.8353   37.662   5.3118   40.357   7.7635   35.291   7.2835   54.952   5.4830   51.344   5.5185 3.607483 7.779317 
1 1 1  -15   -7    3 o  109.880   3.2899  158.441   9.4405  163.756   13.560  153.441   13.151  111.430   4.6599  107.861   4.6686 3.568626 6.596249 
1 1 1  -15   -7    4 o   55.002   3.7754   39.946   5.3901   36.646   7.5177   43.438   7.7324   52.314   5.5891   57.082   5.2457 -4.767967 7.665198 
1 1 1  -15   -7    5 o   40.007   4.5259   21.361   4.6455   23.414   6.7125   19.475   6.4356   41.494   6.4004   37.672   6.7913 3.821690 9.332064 
1 1 1  -15   -7    6 o  144.907   3.3439  275.642   12.654  284.808   18.227  267.113   17.582  146.901   4.7511  142.270   4.7323 4.630753 6.705779 
1 1 1  -15   -7    7 o   75.749   3.3551   75.337   6.6372   71.952   9.2311   78.959   9.5497   73.661   4.8253   77.194   4.7604 -3.532852 6.778265 
1 1 1  -15   -7   10 f  118.307   3.1766  183.824   9.8144  191.739   14.152  176.489   13.623  120.479   4.4979  115.584   4.5130 4.894783 6.371706 
1 1 1  -15   -7   11 o   43.339   3.9448   24.960   4.4158   23.103   6.2731   26.783   6.2170   41.204   6.0065   44.567   5.4555 -3.363800 8.114192 
1 1 1  -15   -7   12 o   68.778   3.2641   62.218   5.8629   72.312   8.6952   53.803   7.9391   73.766   4.5356   63.513   4.8224 10.25304 6.620254 
1 1 1  -15   -7   13 f   12.243   5.2940  -0.3019   3.1051  -3.8534   4.5226   2.8651   4.2708   12.421   5.7742   17.407   6.6861 -4.985852 8.834312 
1 1 1  -15   -7   14 o   24.583   5.5133   8.4098   3.4522   8.6643   4.9689   8.1723   4.7999   24.887   7.2214   24.221   7.1176 0.6660900 10.13941 
1 1 1  -15   -7   15 f   87.962   3.1246  102.043   7.1778   99.047   9.9802  105.252   10.331   86.115   4.4530   88.771   4.4705 -2.655479 6.309886 
1 1 1  -15   -7   16 o   87.842   3.0054  101.801   6.8945  103.227   9.7597  100.382   9.7408   88.005   4.2465   86.762   4.2990 1.243057 6.042727 
1 1 1  -15   -7   17 o   27.973   4.3936   10.704   3.1039   13.551   4.6910   8.4868   4.1395   31.034   6.0051   24.411   6.4110 6.623270 8.784211 
1 1 1  -15   -7   18 o   39.614   3.6889   21.068   3.7724   27.795   5.6582   15.686   5.0616   45.122   4.8794   33.342   6.0352 11.77961 7.760921 
1 1 1  -15   -7   19 o   24.539   4.9583   8.4549   3.0682   3.8322   4.3454   13.051   4.3327   18.199   6.7990   30.374   5.6707 -12.17451 8.853480 
1 1 1  -15   -7   20 o   27.086   4.4981   10.191   3.0701   11.102   4.4008   9.3279   4.2851   27.637   6.2445   25.242   6.4704 2.395685 8.992193 
1 1 1  -15   -7   21 o   16.643   5.3194   3.8205   2.6116   6.2904   3.7054   1.3826   3.6814   20.831   6.2859   14.584   6.0016 6.247300 8.690881 
1 1 1  -15   -7   22 o   40.382   3.2139   21.977   3.3613   27.093   5.2065   18.320   4.4014   44.194   4.5775   36.169   4.7766 8.025063 6.615893 
1 1 1  -15   -7   23 o   28.960   3.9138   11.612   2.8841   5.4286   4.1010   17.663   4.0570   19.474   6.6827   35.537   4.4704 -16.06290 8.040112 
1 1 1  -15   -6    1 o   27.826   5.7755   10.627   4.0595   6.0591   5.7141   15.282   5.7683   22.468   7.8782   33.283   6.8642 -10.81559 10.44905 
1 1 1  -15   -6    2 o   20.173   6.9446   4.9651   4.4303   4.4297   9.7170   5.1056   4.9778   24.686   9.8993   20.812   7.3483 3.874779 12.32861 
1 1 1  -15   -6    3 o   75.854   3.4182   75.511   6.7712   73.822   9.4970   77.258   9.6569   74.647   4.8989   76.378   4.8668 -1.731293 6.905389 
1 1 1  -15   -6    4 o   21.657   6.3945   6.3344   3.8661   0.4922   5.4316   12.334   5.5041   16.960   7.1571   29.820   7.1585 -12.85930 10.12270 
1 1 1  -15   -6    5 o   44.752   4.1216   26.567   4.7628   26.569   6.9955   26.565   6.5027   44.320   6.2149   44.429   5.7385 -0.1088715 8.459062 
1 1 1  -15   -6    6 o  136.712   3.3018  245.259   11.788  251.762   16.921  239.126   16.432  138.166   4.6896  134.658   4.6725 3.507126 6.620066 
1 1 1  -15   -6    7 o   28.959   8.6963   11.485   7.1046   4.7379   9.0252   22.480   11.521   24.230   9.5980   39.747   10.812 -15.51671 14.45751 
1 1 1  -15   -6    9 o   79.824   3.2681   83.646   6.8128   88.488   9.8368   79.183   9.4448   81.757   4.6261   77.308   4.7004 4.449234 6.595068 
1 1 1  -15   -6   10 o   96.322   3.1650  121.802   7.9616  117.919   11.132  125.867   11.392   94.514   4.5099   97.658   4.4667 -3.143303 6.347497 
1 1 1  -15   -6   11 o  104.488   3.1468  143.375   8.5867  140.392   12.054  146.449   12.235  103.095   4.4771  105.303   4.4490 -2.208076 6.311762 
1 1 1  -15   -6   12 o   90.857   3.1322  108.456   7.4320  108.021   10.554  108.884   10.467   90.387   4.4711   90.761   4.4162 -0.3742218 6.284397 
1 1 1  -15   -6   13 o   45.049   3.8445   26.964   4.4796   29.013   6.2788   24.840   6.3929   46.403   5.2750   42.726   5.8856 3.676777 7.903542 
1 1 1  -15   -6   14 o   64.605   3.3498   55.141   5.6324   49.672   7.8323   60.998   8.1054   60.879   4.9698   67.615   4.6179 -6.736721 6.784039 
1 1 1  -15   -6   15 o   35.570   4.3144   17.046   3.9257   12.128   5.3659   22.711   5.7585   29.224   7.1007   40.768   5.5533 -11.54346 9.014381 
1 1 1  -15   -6   16 o   57.888   3.2723   44.403   4.9267   50.402   7.2244   39.187   6.7359   61.285   4.5463   53.899   4.8369 7.385975 6.638082 
1 1 1  -15   -6   17 o   65.386   3.1070   56.491   5.3054   60.298   7.6013   52.875   7.4083   67.038   4.3657   62.682   4.5568 4.355377 6.310575 
1 1 1  -15   -6   18 o   35.670   3.9899   17.179   3.6530   13.364   5.3246   20.571   5.0211   30.467   6.8576   38.702   5.0914 -8.234604 8.541044 
1 1 1  -15   -6   19 o   13.844   5.3766   1.7714   2.7849   2.5588   4.1058   1.1004   3.7902   16.569   6.5021   14.635   6.0624 1.934796 8.889858 
1 1 1  -15   -6   20 o   32.599   4.1420   14.533   3.4466   13.225   4.7240   16.021   5.0397   30.280   6.1830   33.497   5.9806 -3.216473 8.602155 
1 1 1  -15   -6   21 f   33.934   3.6778   15.644   3.2071   11.492   4.5558   19.722   4.5154   27.966   6.3792   37.723   4.6844 -9.757170 7.914423 
1 1 1  -15   -6   22 o   48.933   3.0323   32.098   3.8559   37.934   6.0353   28.074   5.0123   52.456   4.4475   45.158   4.3022 7.298080 6.187829 
1 1 1  -15   -6   23 f   15.194   5.1792   3.0896   2.4628   4.2078   3.8063   2.2843   3.2301   17.783   6.4099   14.838   5.7827 2.944842 8.632874 
1 1 1  -15   -5    1 o   81.932   3.3954   88.068   7.2650   86.614   10.213   89.558   10.337   80.913   4.8557   82.287   4.8314 -1.373283 6.849820 
1 1 1  -15   -5    2 o   95.783   4.7323  120.888   11.837  120.888   11.837   0.0000   0.0000   95.783   4.7323  ?   ?  0.000000 4.732272 
1 1 1  -15   -5    3 o  144.615   3.3776  274.351   12.756  283.662   18.311  265.572   17.780  146.709   4.7793  141.949   4.7963 4.759796 6.770971 
1 1 1  -15   -5    4 o   27.895   5.8406   10.678   4.1184   6.5022   5.8591   14.756   5.7900   23.072   7.9838   32.690   6.9936 -9.618374 10.61372 
1 1 1  -15   -5    5 o  117.001   3.2674  179.548   9.9837  187.888   14.426  171.883   13.831  119.421   4.6257  114.219   4.6367 5.201706 6.549531 
1 1 1  -15   -5    6 o   71.872   3.4843   67.802   6.5398   67.632   9.2397   67.972   9.2577   71.420   4.9852   71.600   4.9820 -0.1804733 7.047873 
1 1 1  -15   -5    9 o  114.652   3.2313  172.510   9.6752  166.610   13.374  178.987   14.013  112.396   4.5565  116.484   4.6067 -4.087372 6.479418 
1 1 1  -15   -5   10 o   56.385   3.6174   41.958   5.2986   37.431   7.2732   47.077   7.7348   52.904   5.3373   59.461   5.0282 -6.557487 7.332776 
1 1 1  -15   -5   11 o   96.314   3.2063  121.813   8.0646  122.102   11.366  121.521   11.444   96.160   4.5261   95.921   4.5686 0.2392197 6.431024 
1 1 1  -15   -5   12 f   68.595   3.3612   61.855   6.0213   58.242   8.3317   65.804   8.7117   66.151   4.8568   70.358   4.7695 -4.206429 6.807078 
1 1 1  -15   -5   13 o   16.676   5.9343   3.2305   3.2524   11.742   5.4228  -1.5515   4.0646   28.940   7.2035   13.083   5.8404 15.85660 9.273691 
1 1 1  -15   -5   14 o   57.977   3.4394   44.436   5.1843   35.915   7.1300   53.994   7.5514   51.624   5.3672   63.644   4.5739 -12.02036 7.051734 
1 1 1  -15   -5   15 o   41.948   3.8255   23.462   4.1447   19.569   5.8231   27.459   5.9006   37.648   6.1338   45.068   5.1033 -7.420010 7.979126 
1 1 1  -15   -5   16 o   69.846   3.1681   64.371   5.7788   74.580   8.5968   55.956   7.8053   74.688   4.4273   64.574   4.6597 10.11366 6.427576 
1 1 1  -15   -5   17 o  124.937   3.0762  206.126   10.037  207.001   14.163  205.245   14.226  124.504   4.3558  123.950   4.3949 0.5540161 6.187747 
1 1 1  -15   -5   18 o   63.465   3.1988   53.450   5.2846   57.474   7.5469   49.579   7.4024   65.336   4.4496   60.548   4.7187 4.788361 6.485737 
1 1 1  -15   -5   19 o   56.125   3.3352   41.985   4.8665   41.767   6.6479   42.236   7.1432   55.461   4.6323   55.615   4.9706 -0.1535378 6.794471 
1 1 1  -15   -5   20 o   51.877   4.7909   36.907   6.4173   36.907   6.4173   0.0000   0.0000   51.877   4.7909  ?   ?  0.000000 4.790903 
1 1 1  -15   -5   21 o   13.060   5.1901   1.4168   2.6470   7.6926   4.0631  -3.2103   3.4889   22.896   6.4951   10.597   4.9732 12.29924 8.180434 
1 1 1  -15   -5   22 o   69.798   4.3666   66.838   7.9195   66.838   7.9195   0.0000   0.0000   69.798   4.3666  ?   ?  0.000000 4.366642 
1 1 1  -15   -5   23 o   14.444   5.0676   2.6862   2.3645   2.6544   3.9539   2.7039   2.9502   16.106   6.3614   15.073   5.6078 1.033868 8.480264 
1 1 1  -15   -5   24 o   14.976   5.9550   2.2365   3.4867   2.2365   3.4867   0.0000   0.0000   14.976   5.9550  ?   ?  0.000000 5.955023 
1 1 1  -15   -4    1 o  126.031   3.3625  208.319   11.067  206.852   15.351  209.906   15.969  125.327   4.6904  126.214   4.8449 -0.8860779 6.743332 
1 1 1  -15   -4    2 o   32.512   5.2854   14.299   4.3335   14.399   6.1086   14.198   6.1486   32.243   7.4099   32.005   7.4891 0.2379494 10.53534 
1 1 1  -15   -4    3 o   94.324   4.8207  117.521   11.835   0.0000   0.0000  117.521   11.835  ?   ?    94.324   4.8207 0.000000 4.820667 
1 1 1  -15   -4    4 o   90.061   3.3360  106.373   7.8462  102.985   10.935  109.970   11.265   88.291   4.7600   91.247   4.7438 -2.956711 6.720186 
1 1 1  -15   -4    5 o  143.297   3.3509  269.331   12.540  271.357   17.641  267.261   17.829  143.522   4.7065  142.411   4.7939 1.110809 6.718116 
1 1 1  -15   -4    6 o   58.912   3.6642   45.742   5.6094   44.068   7.9029   47.441   7.9632   57.522   5.3212   59.735   5.1552 -2.212914 7.408826 
1 1 1  -15   -4    9 o   97.087   3.2089  123.679   8.1361  116.058   11.138  132.400   11.914   93.819   4.5458  100.206   4.5527 -6.386589 6.433568 
1 1 1  -15   -4   10 o  105.893   3.2240  147.173   8.9157  147.252   12.525  147.092   12.694  105.656   4.5394  105.583   4.6036 0.7274628E-01 6.465283 
1 1 1  -15   -4   11 o   33.775   4.7924   15.364   4.1086   14.031   5.9623   16.570   5.6696   31.724   7.3420   34.710   6.4933 -2.986301 9.801399 
1 1 1  -15   -4   12 o   51.886   3.6247   35.589   4.8807   37.349   6.9363   33.864   6.8689   52.853   5.0881   50.249   5.3150 2.604481 7.357904 
1 1 1  -15   -4   13 o   71.556   3.3121   67.327   6.1893   74.770   8.8835   60.305   8.6280   75.043   4.5545   67.262   4.9465 7.781342 6.723956 
1 1 1  -15   -4   14 f   73.655   3.3293   71.408   6.4040   68.194   8.7255   75.161   9.4284   71.550   4.6958   75.087   4.8339 -3.536667 6.739162 
1 1 1  -15   -4   15 o   93.096   3.1537  114.131   7.6674  116.652   10.787  111.557   10.901   93.744   4.4063   91.622   4.5557 2.121857 6.337942 
1 1 1  -15   -4   16 o   54.863   3.4545   39.933   4.9242   40.699   7.0845   39.216   6.8493   54.926   4.9935   53.935   4.9168 0.9917717 7.007842 
1 1 1  -15   -4   17 o  122.303   3.1197  197.534   9.9642  193.146   13.793  202.323   14.410  120.276   4.3912  123.041   4.4847 -2.765900 6.276543 
1 1 1  -15   -4   18 o   18.779   6.0287   4.7644   3.3516   0.8037   4.6059   9.2221   4.8863   15.662   6.5989   25.334   7.1004 -9.672517 9.693351 
1 1 1  -15   -4   19 o   48.822   3.5080   31.868   4.4428   44.995   6.7302   21.729   5.9147   57.646   4.5064   39.372   5.9370 18.27481 7.453567 
1 1 1  -15   -4   20 o   44.330   3.6092   26.430   4.1421   31.208   6.1417   22.443   5.6100   47.581   5.0183   40.055   5.5088 7.526062 7.451884 
1 1 1  -15   -4   21 o   58.069   4.6665   46.323   7.0170   46.323   7.0170   0.0000   0.0000   58.069   4.6665  ?   ?  0.000000 4.666545 
1 1 1  -15   -4   22 o   25.221   4.4981   8.9421   2.8541   11.068   4.5533   7.5665   3.6630   27.251   6.4909   22.657   6.0688 4.593533 8.886058 
1 1 1  -15   -4   23 o   32.482   3.6591   14.447   3.0498   13.869   4.8536   14.825   3.9204   30.520   6.2985   32.403   4.7761 -1.883480 7.904560 
1 1 1  -15   -4   24 o   38.171   3.2513   19.810   3.2102   21.587   4.8670   18.443   4.2709   38.927   4.8959   36.100   4.6376 2.827354 6.743609 
1 1 1  -15   -3    1 o  126.774   3.3518  210.745   11.097  235.693   16.410  189.725   15.063  133.797   4.6964  120.019   4.8059 13.77782 6.719561 
1 1 1  -15   -3    2 f  142.559   3.3897  266.517   12.620  260.966   17.567  272.436   18.141  140.768   4.7785  143.815   4.8301 -3.046890 6.794384 
1 1 1  -15   -3    3 o   55.971   5.5145   41.762   7.9558   41.762   7.9558   0.0000   0.0000   55.971   5.5145  ?   ?  0.000000 5.514476 
1 1 1  -15   -3    4 o   78.977   3.4290   81.812   7.0724   85.207   10.104   78.550   9.9030   80.279   4.8420   77.046   4.9479 3.232689 6.922962 
1 1 1  -15   -3    5 o  130.139   3.3321  222.108   11.325  218.629   15.774  225.809   16.268  128.844   4.6880  130.925   4.7580 -2.081787 6.679548 
1 1 1  -15   -3    6 o   96.564   3.2841  122.285   8.2819  120.234   11.642  124.386   11.784   95.540   4.6660   97.180   4.6432 -1.639702 6.582643 
1 1 1  -15   -3    9 o  100.148   4.6482  132.277   12.157  132.277   12.157   0.0000   0.0000  100.148   4.6482  ?   ?  0.000000 4.648201 
1 1 1  -15   -3   10 o   22.671   6.0781   7.0673   3.6722   13.571   5.6613   2.3434   4.8250   31.257   7.0974   17.698   7.0154 13.55949 9.979424 
1 1 1  -15   -3   11 o  124.630   3.2553  203.932   10.595  207.314   15.021  200.583   14.947  125.321   4.5897  123.254   4.6436 2.067039 6.529034 
1 1 1  -15   -3   12 o   66.136   3.4397   57.651   5.9204   58.292   8.4373   57.029   8.3095   66.185   4.9166   65.466   4.8958 0.7197418 6.938394 
1 1 1  -15   -3   13 o   35.758   4.5896   17.182   4.1870   14.557   5.6574   20.360   6.2258   32.329   6.9104   38.517   6.4151 -6.188522 9.429062 
1 1 1  -15   -3   14 o   23.942   6.0052   7.9706   3.7482   5.9639   5.2005   10.140   5.4072   21.809   7.5231   26.916   7.4428 -5.106791 10.58266 
1 1 1  -15   -3   15 o  100.557   3.1837  133.152   8.3607  126.531   11.357  140.986   12.353   97.633   4.4543  103.006   4.5922 -5.373451 6.397587 
1 1 1  -15   -3   16 o   76.462   3.2226   77.137   6.4350   83.858   9.3401   71.065   8.8784   79.202   4.5345   72.829   4.6931 6.372566 6.525858 
1 1 1  -15   -3   17 o   88.164   3.1614  102.675   7.2790   94.282   9.7871  113.064   10.889   83.887   4.4838   91.960   4.5340 -8.073463 6.376661 
1 1 1  -15   -3   18 o   48.224   3.6576   31.078   4.5720   32.685   6.4557   29.461   6.4760   48.939   5.1274   46.303   5.4606 2.635624 7.490543 
1 1 1  -15   -3   19 o   42.799   3.8504   24.648   4.2575   25.263   6.1121   24.068   5.9339   42.645   5.6255   41.619   5.6018 1.025406 7.938905 
1 1 1  -15   -3   20 o   63.241   3.2977   53.395   5.4275   58.619   7.8456   48.600   7.5162   65.599   4.6089   59.557   4.8752 6.042427 6.708930 
1 1 1  -15   -3   21 o   50.096   3.3771   33.711   4.3924   36.601   6.5284   31.320   5.9373   51.428   4.9209   47.584   4.8454 3.843842 6.906036 
1 1 1  -15   -3   22 o   20.287   5.3529   5.9616   2.8772   11.347   4.7584   2.8578   3.6124   27.495   6.6905   16.059   6.1537 11.43595 9.090096 
1 1 1  -15   -3   23 o   41.264   3.3490   23.069   3.5778   21.534   5.4801   24.210   4.7235   38.655   5.5910   41.746   4.3989 -3.090424 7.114036 
1 1 1  -15   -3   24 o   27.948   4.0849   10.949   2.8934   9.9780   4.1791   11.843   4.0100   25.552   6.3021   28.286   5.6265 -2.733677 8.448303 
1 1 1  -15   -2    1 o   54.167   3.9075   38.725   5.4904   38.137   8.0687   39.231   7.4925   53.392   5.8845   54.271   5.3563 -0.8787727 7.957215 
1 1 1  -15   -2    2 o   77.218   3.4535   78.202   6.9643   80.497   9.9753   76.020   9.7274   78.016   4.9213   75.802   4.9409 2.213829 6.973595 
1 1 1  -15   -2    3 o   21.334   6.5460   6.0486   3.9954   12.898   5.9110   0.2866   5.4214   30.518   7.4758   16.813   7.1257 13.70514 10.32774 
1 1 1  -15   -2    4 o   39.869   6.6216   21.632   6.6525   0.0000   0.0000   21.632   6.6525  ?   ?    39.869   6.6216 0.000000 6.621622 
1 1 1  -15   -2    5 o   39.054   4.5901   20.347   4.5922   11.207   6.1197   32.127   6.9476   28.524   7.9291   49.016   5.5239 -20.49143 9.663560 
1 1 1  -15   -2    6 o  119.762   3.3238  188.108   10.396  191.418   14.881  184.953   14.529  120.541   4.7271  118.495   4.6951 2.046143 6.662509 
1 1 1  -15   -2    9 o  164.952   3.4988  357.287   15.072  336.801   20.356  382.145   22.423  159.730   4.8799  170.079   5.0484 -10.34819 7.021378 
1 1 1  -15   -2   10 o   56.578   3.7851   42.277   5.5604   41.965   7.7317   42.610   8.0023   56.054   5.3465   56.451   5.4979 -0.3969917 7.668921 
1 1 1  -15   -2   11 o   34.180   5.0351   15.772   4.3598   14.262   5.9373   17.540   6.4226   32.005   7.2693   35.584   7.1593 -3.578640 10.20284 
1 1 1  -15   -2   12 o   24.943   6.1716   8.6208   3.9982   8.9515   5.7453   8.3103   5.5673   25.652   7.8462   24.833   7.7450 0.8185921 11.02485 
1 1 1  -15   -2   13 o  121.522   3.2648  194.123   10.361  193.777   14.518  194.483   14.791  121.020   4.5936  121.213   4.6726 -0.1925049 6.552469 
1 1 1  -15   -2   14 o   64.099   3.5175   54.280   5.8657   62.510   8.4609   46.664   8.1391   68.482   4.7605   58.957   5.3443 9.525082 7.157086 
1 1 1  -15   -2   15 o   59.261   3.6187   46.525   5.5735   35.632   7.2757   61.995   8.6707   51.317   5.5156   68.055   4.9116 -16.73778 7.385489 
1 1 1  -15   -2   16 o   49.013   3.8107   32.010   4.8393   26.986   6.4701   38.390   7.2909   44.408   5.7114   53.227   5.3162 -8.818691 7.802696 
1 1 1  -15   -2   17 o   59.423   3.5738   46.961   5.5202   43.299   7.4903   51.316   8.1668   56.504   5.1320   61.551   5.1274 -5.046192 7.254481 
1 1 1  -15   -2   18 o   94.819   3.2044  119.034   7.9349  119.927   11.115  118.107   11.331   94.543   4.5020   93.751   4.6280 0.7914352 6.456478 
1 1 1  -15   -2   19 o   75.619   3.2242   75.884   6.3671   77.529   9.0679   74.284   8.9423   75.677   4.6102   74.050   4.6477 1.627167 6.546386 
1 1 1  -15   -2   20 o   41.518   3.9809   23.362   4.2634   22.156   6.1094   24.507   5.9525   39.473   6.1250   41.822   5.5898 -2.349190 8.292284 
1 1 1  -15   -2   21 o   15.669   5.7204   2.9582   3.0454   0.5897   4.6457   4.7430   4.0328   15.253   6.5341   18.849   6.6179 -3.595835 9.300004 
1 1 1  -15   -2   22 o   36.473   6.1380   19.398   5.6389   19.398   5.6389   0.0000   0.0000   36.473   6.1380  ?   ?  0.000000 6.138035 
1 1 1  -15   -2   23 o   19.015   5.1826   5.2587   2.6440   7.0128   4.3321   4.2174   3.3378   21.602   6.8455   17.488   6.0274 4.114159 9.120872 
1 1 1  -15   -2   24 o   13.540   5.0544   2.1628   2.4006   2.5349   3.4612   1.8180   3.3323   15.251   5.9742   14.279   5.7719 0.9724760 8.306998 
1 1 1  -15   -2   25 o   10.511   4.8735  -2.0499   3.1902  -2.0499   3.1902   0.0000   0.0000   10.511   4.8735  ?   ?  0.000000 4.873531 
1 1 1  -15   -1    1 o  124.318   3.3342  202.633   10.825  204.008   15.391  201.287   15.227  124.480   4.7345  123.651   4.7155 0.8289413 6.682178 
1 1 1  -15   -1    2 o  229.806   3.9515  693.575   23.715  684.319   32.933  703.543   34.177  227.636   5.5399  230.749   5.6715 -3.112869 7.928201 
1 1 1  -15   -1    3 o  160.597   3.4837  338.304   14.611  345.623   20.857  331.251   20.474  161.958   4.9313  158.551   4.9447 3.406967 6.983373 
1 1 1  -15   -1    4 o   60.556   5.2429   48.732   8.2095   48.732   8.2095   0.0000   0.0000   60.556   5.2429  ?   ?  0.000000 5.242897 
1 1 1  -15   -1    5 o   29.544   5.9567   11.956   4.4372   8.3265   6.0115   16.299   6.5768   25.184   8.0728   34.312   7.5449 -9.128233 11.04968 
1 1 1  -15   -1    6 f   73.474   3.4759   70.831   6.6696   71.281   9.5106   70.396   9.3559   73.355   4.9943   72.907   4.9430 0.4479980 7.026868 
1 1 1  -15   -1    7 o  108.470   7.2648  157.658   20.460  157.658   20.460   0.0000   0.0000  108.470   7.2648  ?   ?  0.000000 7.264771 
1 1 1  -15   -1   10 o   71.615   3.4684   67.370   6.4867   73.453   9.2610   61.511   9.0887   74.428   4.7900   67.998   5.1565 6.430290 7.038023 
1 1 1  -15   -1   11 o  111.675   3.3053  163.782   9.6398  173.923   13.813  154.155   13.459  114.771   4.6086  108.009   4.7715 6.761909 6.633766 
1 1 1  -15   -1   12 o   55.677   3.7781   40.992   5.4608   35.946   7.5559   46.510   7.9011   51.694   5.6913   59.012   5.1792 -7.318378 7.695130 
1 1 1  -15   -1   13 o   46.806   4.0538   29.117   4.9062   25.633   6.6711   33.220   7.2408   43.415   6.0482   49.625   5.6900 -6.209774 8.304033 
1 1 1  -15   -1   14 o   85.182   3.3206   95.504   7.3868   85.888   9.9528  107.297   11.022   80.309   4.7669   89.809   4.7158 -9.500404 6.705428 
1 1 1  -15   -1   15 o   57.101   3.5785   43.204   5.3094   42.608   7.4450   43.820   7.5738   56.279   5.1216   57.075   5.1363 -0.7960930 7.253395 
1 1 1  -15   -1   16 o   63.649   3.4913   53.721   5.7812   48.804   7.8051   59.697   8.6049   60.166   5.0131   66.592   4.9842 -6.425865 7.069171 
1 1 1  -15   -1   17 o   60.218   3.5968   48.252   5.6305   41.317   7.6589   56.409   8.3059   55.056   5.3962   64.600   4.9612 -9.544415 7.330253 
1 1 1  -15   -1   18 o   13.213   5.5970   0.3576   3.3423   0.4088   5.0214   0.3170   4.4785   15.916   6.8049   15.045   6.4293 0.8707113 9.361753 
1 1 1  -15   -1   19 o   35.969   4.6991   17.757   4.3085   14.334   6.0623   21.250   6.1245   31.167   7.5319   38.729   6.2697 -7.561535 9.799911 
1 1 1  -15   -1   20 o   33.265   4.9790   15.417   4.1924   18.498   6.1612   12.760   5.7213   35.585   6.8788   29.195   7.4725 6.389763 10.15656 
1 1 1  -15   -1   21 o   32.620   4.6031   14.800   3.8123   14.577   5.7739   14.972   5.0759   31.090   7.2455   32.017   6.2951 -0.9273834 9.598176 
1 1 1  -15   -1   22 o   19.745   5.5306   5.6746   2.9655   4.2751   4.7860   6.5468   3.7782   18.647   7.0979   21.056   6.3458 -2.408895 9.521029 
1 1 1  -15   -1   23 o   22.594   5.1131   7.4308   2.9465   5.0555   4.5185   9.1882   3.8866   19.169   6.9724   24.754   6.0608 -5.585062 9.238358 
1 1 1  -15   -1   24 o   38.455   3.5971   20.345   3.5705   16.111   4.9747   24.843   5.1275   32.722   6.0441   41.747   4.7898 -9.024593 7.711902 
1 1 1  -15   -1   25 o   33.607   3.7927   15.771   3.2705   16.128   4.7383   15.445   4.5198   32.699   5.7591   32.105   5.5941 0.5945282 8.028765 
1 1 1  -15    0    1 o   76.148   3.5132   76.063   6.9863   71.977   9.5889   80.685   10.200   73.735   5.0094   78.083   5.0286 -4.347702 7.097953 
1 1 1  -15    0    2 o  177.740   3.5944  414.506   16.684  403.765   23.055  426.316   24.175  175.014   5.0444  179.799   5.1485 -4.785583 7.207785 
1 1 1  -15    0    3 o  149.904   3.4584  294.746   13.539  296.951   19.194  292.563   19.101  150.124   4.8957  149.007   4.9085 1.116714 6.932607 
1 1 1  -15    0    4 o  107.576   3.3591  151.767   9.4371  149.152   13.182  154.517   13.516  106.417   4.7433  108.307   4.7786 -1.889969 6.733081 
1 1 1  -15    0    5 o  100.560   3.8269  132.800   10.050  124.924   16.411  137.527   12.713   96.796   6.5301  102.173   4.7643 -5.376671 8.083363 
1 1 1  -15    0    6 o  188.465   3.6511  466.301   17.970  441.051   24.308  496.729   26.684  182.827   5.0912  193.953   5.2682 -11.12575 7.326272 
1 1 1  -15    0    7 o  152.495   3.4425  305.174   13.710  311.048   19.381  299.291   19.396  153.583   4.8321  150.622   4.9309 2.961060 6.903832 
1 1 1  -15    0   12 o   59.644   3.7614   47.023   5.8288   57.318   8.5904   38.239   7.9349   65.572   5.0555   53.292   5.7949 12.28042 7.690187 
1 1 1  -15    0   13 o   63.802   3.7062   53.812   6.1486   49.640   8.3765   58.686   9.0539   60.871   5.3229   66.235   5.2780 -5.364365 7.496056 
1 1 1  -15    0   14 f   35.549   5.1152   17.148   4.6120   13.380   6.1772   21.895   6.9327   30.746   7.7078   39.717   6.9364 -8.970858 10.36936 
1 1 1  -15    0   15 o   97.342   3.3659  124.980   8.5564  117.711   11.596  133.669   12.677   93.894   4.7445  100.131   4.8481 -6.237892 6.783336 
1 1 1  -15    0   16 o   21.382   6.3631   6.3384   3.8165   6.6265   5.5520   6.0803   5.2549   22.548   7.7735   21.758   7.5591 0.7908287 10.84283 
1 1 1  -15    0   17 o   53.801   3.8613   38.689   5.3892   43.788   7.8361   34.113   7.4235   56.671   5.3584   49.770   5.8215 6.900650 7.912100 
1 1 1  -15    0   18 o   39.361   4.6800   21.138   4.7164   24.112   6.7687   18.330   6.5756   41.318   6.4865   35.560   7.3246 5.758648 9.783897 
1 1 1  -15    0   19 o   27.277   5.4981   10.530   3.7812   11.367   5.5073   9.7840   5.2008   27.732   7.4470   25.813   7.3573 1.919207 10.46846 
1 1 1  -15    0   20 o   21.223   6.2347   6.4996   3.6835   8.7995   5.5603   4.7008   4.9173   24.388   7.7583   19.489   7.2420 4.899384 10.61313 
1 1 1  -15    0   21 o   27.153   5.2927   10.557   3.6183   15.398   5.8673   7.5862   4.5963   31.913   7.2101   22.619   7.0345 9.294346 10.07318 
1 1 1  -15    0   22 o   40.008   3.7407   21.876   3.8631   36.674   7.0821   15.608   4.6092   50.747   5.4280   32.847   5.5724 17.90089 7.779148 
1 1 1  -15    0   23 o   13.471   5.3322   1.7154   2.7837   2.8359   4.3001   0.9070   3.6523   16.529   6.6004   13.848   5.8576 2.680964 8.824838 
1 1 1  -15    0   24 o   36.639   3.7228   18.592   3.5127   14.371   4.7894   23.507   5.1676   30.675   6.1921   40.361   5.0104 -9.685982 7.965326 
1 1 1  -15    0   25 o   31.693   6.0309   15.428   4.8093   15.428   4.8093   0.0000   0.0000   31.693   6.0309  ?   ?  0.000000 6.030931 
1 1 1  -15    1    1 o   37.993   5.0146   19.348   4.8540   22.273   6.8051   16.319   6.9255   40.453   6.6743   34.289   7.8970 6.164776 10.33966 
1 1 1  -15    1    2 o   67.844   3.6905   60.590   6.5142   55.179   9.1092   66.253   9.3193   64.416   5.4665   70.706   5.0808 -6.290337 7.463060 
1 1 1  -15    1    3 o   38.228   4.8513   19.555   4.7342   23.418   6.8433   16.010   6.5564   41.533   6.5244   33.997   7.5781 7.535797 9.999771 
1 1 1  -15    1    4 o  182.349   3.6257  436.425   17.266  430.114   24.230  442.935   24.610  180.558   5.1385  183.227   5.1431 -2.669617 7.270218 
1 1 1  -15    1    5 o   38.773   6.3288   20.437   6.1873   13.458   10.870   23.782   7.5253   32.209   10.882   41.694   7.1698 -9.484489 13.03123 
1 1 1  -15    1    6 o  200.495   3.7406  527.964   19.586  517.676   27.235  538.984   28.187  197.968   5.2679  201.967   5.3440 -3.999359 7.503952 
1 1 1  -15    1    7 o  104.018   3.3756  141.984   9.1696  139.411   12.974  144.552   12.962  102.805   4.8323  104.703   4.7405 -1.898277 6.769244 
1 1 1  -15    1    8 o  187.457   3.6384  461.651   17.812  450.276   24.639  474.103   25.778  184.588   5.1113  189.363   5.2127 -4.775787 7.300496 
1 1 1  -15    1    9 o   49.361   4.2654   32.333   5.4444   31.720   7.7036   32.945   7.6956   48.450   6.2330   49.428   6.0906 -0.9778099 8.714678 
1 1 1  -15    1   14 o   79.241   4.1516   83.337   8.5614   72.078   13.491   90.927   11.078   72.488   7.2230   82.419   5.1729 -9.931221 8.884273 
1 1 1  -15    1   15 o  134.565   3.3721  239.014   11.850  238.952   16.572  239.078   16.952  133.847   4.7410  133.816   4.8510 0.3086853E-01 6.782986 
1 1 1  -15    1   16 o   15.875   6.3315   1.9530   3.9522   1.1184   5.6138   2.7731   5.5651   17.372   7.3006   18.684   7.4918 -1.311470 10.46071 
1 1 1  -15    1   17 o   34.619   5.3072   16.565   4.6452   11.023   6.3412   22.983   6.8240   27.523   8.2046   40.312   6.7185 -12.78945 10.60442 
1 1 1  -15    1   18 o   54.298   3.9796   39.626   5.6038   36.762   8.0047   42.379   7.8477   51.324   6.0910   55.469   5.4895 -4.145565 8.199684 
1 1 1  -15    1   19 o   63.924   3.5993   54.757   5.9842   50.848   8.3731   58.839   8.5556   60.672   5.3389   65.483   5.0418 -4.810955 7.343229 
1 1 1  -15    1   20 o   66.606   5.3122   61.781   9.1634   61.781   9.1634   0.0000   0.0000   66.606   5.3122  ?   ?  0.000000 5.312176 
1 1 1  -15    1   21 o   30.877   4.6878   13.382   3.6612   15.181   5.8764   12.240   4.6808   31.535   7.2825   28.695   6.4081 2.839739 9.700451 
1 1 1  -15    1   22 o   29.438   4.8555   12.343   3.6026   12.654   5.9654   12.165   4.5200   28.167   7.8280   28.495   6.2462 -0.3282661 10.01464 
1 1 1  -15    1   23 o   20.893   5.6388   6.5278   3.1482   12.980   4.8949   1.9759   4.1113   29.021   6.6069   15.409   6.3419 13.61203 9.158074 
1 1 1  -15    1   24 o   24.571   5.0243   8.9081   3.1152   9.6294   4.4699   8.2269   4.3439   24.559   6.7572   22.714   6.7951 1.845425 9.583014 
1 1 1  -15    1   25 o   33.269   5.9988   17.024   5.0202   17.024   5.0202   0.0000   0.0000   33.269   5.9988  ?   ?  0.000000 5.998779 
1 1 1  -15    2    1 o   82.000   3.5433   88.231   7.5879   92.477   10.750   84.014   10.712   83.616   4.9448   79.634   5.1791 3.982178 7.160630 
1 1 1  -15    2    2 o  186.424   3.6634  456.202   17.835  436.341   24.428  478.876   26.101  181.858   5.1435  190.476   5.2471 -8.617767 7.347635 
1 1 1  -15    2    3 o  116.517   3.3893  178.085   10.313  170.633   14.275  186.221   14.916  113.792   4.8037  118.875   4.8048 -5.083794 6.794261 
1 1 1  -15    2    4 o  127.324   3.4206  212.689   11.374  216.183   16.199  209.292   15.974  128.062   4.8437  126.001   4.8544 2.060356 6.857601 
1 1 1  -15    2    5 o   19.979   7.6878   3.6417   5.6528   3.6417   5.6528   0.0000   0.0000   19.979   7.6878  ?   ?  0.000000 7.687769 
1 1 1  -15    2    6 o  188.877   3.6896  468.590   18.199  475.365   25.919  462.002   25.560  189.672   5.2327  186.987   5.2342 2.685547 7.401242 
1 1 1  -15    2    7 o   16.050   6.4346   1.6929   4.1044   0.5239   6.3469   2.5332   5.3809   18.250   7.7210   18.607   7.3982 -0.3563290 10.69335 
1 1 1  -15    2    8 f  108.500   3.4040  154.581   9.6451  169.921   14.108  141.120   13.216  113.453   4.7616  103.360   4.8962 10.09309 6.829769 
1 1 1  -15    2    9 o   56.161   3.9869   41.729   5.8095   36.573   7.7951   48.171   8.7129   52.159   5.8220   59.995   5.6267 -7.836472 8.096696 
1 1 1  -15    2   10 o   80.802   3.5624   85.849   7.5172   78.850   10.342   93.689   10.946   76.977   5.1747   83.982   5.0135 -7.005661 7.205033 
1 1 1  -15    2   11 o   19.018   6.9218   4.0429   4.4541   4.8454   6.3570   3.2690   6.2427   21.713   8.2005   20.196   7.9880 1.517029 11.44801 
1 1 1  -15    2   12 o   55.182   4.1518   40.435   5.9393   44.652   8.5241   36.455   8.2801   57.584   5.7450   51.829   6.2431 5.754704 8.484146 
1 1 1  -15    3    1 o   23.813   6.7973   7.7301   4.4358   5.0261   6.4907   10.100   6.0762   22.144   8.3023   27.214   8.0113 -5.069397 11.53726 
1 1 1  -15    3    2 o  167.604   3.5715  368.716   15.633  372.149   22.220  365.351   21.998  167.941   5.0663  166.402   5.0621 1.539398 7.161799 
1 1 1  -15    3    3 o   49.100   4.2954   31.958   5.4524   29.510   7.8446   34.246   7.5838   46.678   6.6208   50.529   5.8556 -3.851421 8.838746 
1 1 1  -15    3    4 o  114.084   3.4197  170.798   10.188  161.461   14.044  181.173   14.803  110.642   4.8604  117.207   4.8363 -6.565384 6.856638 
1 1 1  -15    3    5 o   90.964   3.4696  108.621   8.2424  116.864   11.940  101.117   11.392   93.987   4.8814   87.376   5.0135 6.610985 6.997350 
1 1 1  -15    3    6 o   97.435   4.9651  125.687   12.592   0.0000   0.0000  125.687   12.592  ?   ?    97.435   4.9651 0.000000 4.965083 
1 1 1  -15    3    7 o   80.010   3.5947   84.115   7.5111   73.644   10.130   96.899   11.194   74.426   5.2456   85.476   5.0367 -11.04993 7.272213 
1 1 1  -15    3    8 o   83.380   3.5336   91.366   7.6943   87.237   10.722   95.749   11.048   81.042   5.0918   84.942   5.0027 -3.900124 7.138175 
1 1 1  -15    3    9 o   58.173   4.1615   44.829   6.2804   54.825   9.1729   36.009   8.6167   64.032   5.5401   51.526   6.5517 12.50563 8.580015 
1 1 1  -15    3   10 o   12.945   5.8238  -1.9294   4.1271  -7.8247   5.7451   4.3570   5.9326   12.691   6.0776   20.855   7.9110 -8.163646 9.976042 
1 1 1  -15    3   11 o   81.793   5.1447   89.179   10.933   0.0000   0.0000   89.179   10.933  ?   ?    81.793   5.1447 0.000000 5.144652 
1 1 1  -15    3   12 o   38.237   5.4073   19.848   5.2490   15.997   7.0638   24.597   7.8438   33.577   8.1402   42.032   7.4170 -8.454628 11.01246 
1 1 1  -15    3   13 o   32.712   5.9601   14.788   4.9040   11.996   6.6036   18.220   7.3227   29.092   8.2899   35.778   8.0339 -6.685579 11.54402 
1 1 1  -15    3   14 o   51.803   4.2317   35.870   5.6748   37.642   7.8679   33.948   8.1928   52.546   5.8319   49.629   6.4756 2.917397 8.714606 
1 1 1  -15    3   15 o   67.951   5.3022   62.604   9.3346   62.604   9.3346   0.0000   0.0000   67.951   5.3022  ?   ?  0.000000 5.302231 
1 1 1  -15    3   16 o   44.010   4.5232   26.236   5.1247   25.626   7.0784   26.908   7.4291   42.673   6.5619   43.668   6.7307 -0.9957733 9.400044 
1 1 1  -15    3   17 o   15.412   6.3257   1.4480   4.0763  -4.2033   5.6398   7.6296   5.8985   13.885   6.4526   23.488   8.0152 -9.602907 10.28977 
1 1 1  -15    3   18 o   34.982   5.3230   17.113   4.7094   16.169   6.7993   17.982   6.5292   32.752   8.0147   34.894   7.3947 -2.141869 10.90488 
1 1 1  -15    3   19 o   20.043   6.5870   5.6593   3.9884   9.4738   6.1024   2.8149   5.2696   25.100   8.1428   17.903   7.2509 7.197376 10.90325 
1 1 1  -15    3   20 o   38.144   4.6133   20.258   4.5021   17.453   6.8304   22.412   5.9865   33.442   7.9395   39.341   6.0182 -5.898991 9.962649 
1 1 1  -15    3   21 o   21.418   6.1134   6.8572   3.5882   3.6227   6.0729   8.5921   4.4476   18.909   7.7364   23.678   6.8210 -4.768602 10.31400 
1 1 1  -15    3   22 o   36.359   4.3775   18.575   4.0730   21.872   5.9535   15.673   5.5844   38.261   6.1680   31.746   6.9302 6.515293 9.277496 
1 1 1  -15    3   23 o   37.791   4.0291   20.024   3.9151   13.016   5.3069   28.393   5.7995   28.320   7.1689   44.190   5.1204 -15.86975 8.809699 
1 1 1  -15    3   24 o   51.722   3.4306   36.931   4.6075   27.176   6.0412   50.495   7.1239   42.510   5.5763   59.224   4.6432 -16.71457 7.256301 
1 1 1  -15    3   25 f   23.166   5.3940   8.2459   3.2023   4.8000   4.3635   12.268   4.7143   18.007   6.7957   27.400   6.6545 -9.393242 9.511257 
1 1 1  -15    4    1 o   79.542   3.6036   83.076   7.4856   90.423   10.742   76.140   10.437   82.627   5.0017   75.725   5.3113 6.902367 7.295669 
1 1 1  -15    4    2 o   72.498   3.7285   69.225   7.0353   66.756   9.9024   71.741   9.9973   70.857   5.3918   73.505   5.2424 -2.647888 7.520231 
1 1 1  -15    4    3 o  122.727   3.4415  197.705   11.030  196.439   15.490  199.008   15.710  122.016   4.8611  122.801   4.8988 -0.7853851 6.901372 
1 1 1  -15    4    4 o   85.252   3.5653   95.452   7.9377  100.618   11.192   90.225   11.259   87.164   4.9371   82.446   5.2567 4.718170 7.211659 
1 1 1  -15    4    5 f  108.127   3.4958  153.546   9.8712  146.356   13.620  161.500   14.327  105.260   4.9548  110.570   4.9615 -5.310165 7.011872 
1 1 1  -15    4    6 o   50.017   6.8272   33.990   8.6848   33.990   8.6848   0.0000   0.0000   50.017   6.8272  ?   ?  0.000000 6.827156 
1 1 1  -15    4    7 o   47.845   4.6120   30.494   5.6913   32.634   8.1879   28.493   7.9164   49.039   6.5578   45.689   6.8454 3.349449 9.479663 
1 1 1  -15    4    8 o   64.703   4.0939   55.388   6.8820   53.267   9.4023   57.835   10.100   63.039   5.7755   65.655   5.9555 -2.616264 8.296044 
1 1 1  -15    4    9 o   21.754   6.9668   6.2421   4.4779   5.2677   6.3423   7.2106   6.3232   22.102   8.2224   24.007   8.2947 -1.905262 11.67946 
1 1 1  -15    4   10 o   39.654   5.1330   21.206   5.1908   16.236   7.2702   26.373   7.4138   33.881   8.2855   43.865   6.6831 -9.983200 10.64486 
1 1 1  -15    4   11 f   65.229   3.9412   56.363   6.6822   53.010   9.3111   59.925   9.5955   62.746   5.7461   66.807   5.5501 -4.061886 7.988834 
1 1 1  -15    4   12 o   18.224   6.9351   3.2975   4.5683   5.2225   6.2034   1.0167   6.7524   21.790   8.1269   18.926   7.9829 2.864250 11.39179 
1 1 1  -15    4   13 o   54.152   4.1974   39.133   5.8895   39.611   7.9743   38.558   8.7356   53.987   5.7442   52.993   6.4449 0.9942245 8.633290 
1 1 1  -15    4   14 o   54.375   4.3736   39.657   6.1580   38.379   8.4242   41.123   9.0243   52.780   6.2320   54.553   6.4598 -1.772972 8.975905 
1 1 1  -15    4   15 o   37.943   5.3654   19.838   5.1682   19.729   7.1887   19.955   7.4355   36.892   7.7099   37.012   7.9312 -0.1204491 11.06099 
1 1 1  -15    4   16 o   60.981   4.1480   50.018   6.5666   46.372   8.9511   54.266   9.6628   57.786   6.0198   62.571   5.9865 -4.784531 8.489745 
1 1 1  -15    4   17 o   14.052   6.0516   0.0931   4.0239   2.1760   6.3087  -1.3355   5.2247   18.711   7.7920   14.854   6.6269 3.856309 10.22893 
1 1 1  -15    4   18 o   27.257   6.2978   10.833   4.3928   9.3116   6.5582   12.071   5.9161   25.112   8.4522   28.237   7.7758 -3.124565 11.48489 
1 1 1  -15    4   19 o   11.998   5.4654  -1.8179   3.7737  -4.3465   5.7498   0.0954   5.0017   13.721   6.4221   15.287   6.6641 -1.565793 9.254935 
1 1 1  -15    4   20 o   33.714   5.0960   16.187   4.3468   7.1869   6.7520   22.558   5.6805   22.459   8.4585   39.542   5.6627 -17.08202 10.17900 
1 1 1  -15    4   21 o   19.925   6.3589   5.9156   3.7330   9.1112   6.0637   3.9652   4.7371   23.900   8.1269   18.036   7.0102 5.864342 10.73260 
1 1 1  -15    4   22 o   22.282   5.7563   7.5312   3.3733   10.003   4.7593   5.0354   4.7820   25.025   7.0053   18.960   7.1227 6.064701 9.990331 
1 1 1  -15    4   23 o   19.598   5.9428   5.9394   3.3060   6.1817   4.5208   5.6609   4.8470   19.880   7.0047   19.358   7.1907 0.5223846 10.03852 
1 1 1  -15    4   24 o   52.994   5.1042   41.485   6.9766   41.485   6.9766   0.0000   0.0000   52.994   5.1042  ?   ?  0.000000 5.104161 
1 1 1  -15    5    1 o   41.486   4.8575   23.017   5.1630   14.742   6.8080   34.217   7.9210   32.493   8.0616   50.401   6.1452 -17.90816 10.13672 
1 1 1  -15    5    2 o   47.074   4.5576   29.481   5.5327   28.083   7.8622   30.852   7.7871   45.409   6.8424   47.751   6.4060 -2.342705 9.373100 
1 1 1  -15    5    3 o   63.093   3.9750   52.575   6.5161   60.620   9.5416   45.544   8.9201   67.443   5.4644   58.280   5.9440 9.162861 8.074065 
1 1 1  -15    5    4 o   58.732   4.0681   45.621   6.2012   46.126   8.6806   45.096   8.8617   58.693   5.7367   57.977   5.9365 0.7158127 8.255421 
1 1 1  -15    5    5 o   28.932   6.7333   11.617   4.9920   10.448   6.7891   12.994   7.3654   27.713   8.5380   30.555   8.7707 -2.842648 12.24018 
1 1 1  -15    5    6 o   85.584   3.6852   96.346   8.2366   93.460   11.477   99.411   11.827   83.815   5.2704   86.454   5.2634 -2.639305 7.448556 
1 1 1  -15    5    7 o   15.542   6.7862  -0.8775   5.2054   1.2870   8.6681  -2.0983   6.5099   21.474   9.0505   16.709   7.4297 4.764727 11.70951 
1 1 1  -15    5    8 o   39.475   5.3735   21.056   5.3956   17.593   7.5333   24.704   7.7316   35.316   8.3072   42.294   7.2616 -6.978001 11.03355 
1 1 1  -15    5    9 o   20.127   7.1322   4.8219   4.6934   7.7962   6.6572   1.8827   6.6179   24.761   8.5135   19.481   8.0353 5.280138 11.70666 
1 1 1  -15    5   10 o   45.517   4.7691   27.774   5.5847   29.921   8.0254   25.758   7.7764   46.675   6.7824   43.125   7.1557 3.550426 9.859265 
1 1 1  -15    5   11 o   38.778   5.3637   20.430   5.2863   20.693   7.3079   20.143   7.6562   38.358   7.5641   37.688   8.0248 0.6693153 11.02782 
1 1 1  -15    5   12 f   73.233   3.8157   71.134   7.2723   65.088   9.8964   78.231   10.722   69.460   5.5006   76.221   5.4220 -6.760681 7.723678 
1 1 1  -15    5   13 o   32.163   6.3860   14.535   5.1747   12.275   7.2086   16.938   7.4330   29.186   8.7586   34.118   8.3987 -4.932314 12.13466 
1 1 1  -15    5   14 o   25.004   7.1739   8.9348   4.9286   10.142   6.9336   7.7023   7.0073   26.711   8.6805   24.324   8.7045 2.387295 12.29306 
1 1 1  -15    5   15 o   63.821   6.0228   56.399   9.9196   0.0000   0.0000   56.399   9.9196  ?   ?    63.821   6.0228 0.000000 6.022801 
1 1 1  -15    5   16 o   73.010   3.8723   71.523   7.3568   68.595   10.477   74.371   10.333   70.373   5.7512   73.524   5.4195 -3.150871 7.902320 
1 1 1  -15    5   17 o   28.844   6.3360   12.087   4.6423   4.5432   6.7552   18.838   6.3903   20.846   8.2890   35.805   7.0850 -14.95901 10.90436 
1 1 1  -15    5   18 o   68.243   3.7410   62.934   6.6417   59.016   9.6031   66.527   9.1958   64.620   5.7506   69.163   5.1277 -4.542969 7.704705 
1 1 1  -15    5   19 o   12.114   5.4662  -1.3188   3.6683   1.1885   5.8593  -2.9350   4.7042   17.006   7.3128   12.811   5.9325 4.194011 9.416563 
1 1 1  -15    5   20 o   35.069   4.9639   17.541   4.4192   12.818   7.1495   20.460   5.6217   27.663   8.7971   37.255   5.9805 -9.591496 10.63745 
1 1 1  -15    5   21 o   15.651   5.9366   2.9843   3.3407  -0.6356   4.8216   6.3267   4.6331   14.176   6.3421   20.462   7.0984 -6.286836 9.518941 
1 1 1  -15    5   22 o   23.057   5.7963   8.1803   3.4865   11.236   5.0416   5.3801   4.8266   26.160   7.1675   19.132   7.1620 7.028065 10.13253 
1 1 1  -15    5   23 o   30.999   4.8218   14.147   3.7766   18.470   5.2702   9.5850   5.4144   34.425   6.0848   23.493   7.6725 10.93177 9.792456 
1 1 1  -15    5   24 o   31.476   4.7170   14.608   3.7579   12.395   5.1424   17.144   5.5051   26.936   7.1799   32.346   6.7358 -5.410866 9.844893 
1 1 1  -15    6    1 o   65.934   3.9621   57.417   6.7907   47.958   9.1049   69.273   10.194   59.804   5.9070   72.101   5.4544 -12.29676 8.040039 
1 1 1  -15    6    2 o  131.948   3.5446  228.803   12.214  227.503   17.087  230.161   17.467  131.161   4.9884  131.897   5.0708 -0.7362518 7.113188 
1 1 1  -15    6    3 o  107.515   3.5701  151.952   10.024  142.857   13.819  162.053   14.563  103.889   5.0933  110.665   5.0389 -6.775726 7.164654 
1 1 1  -15    6    4 o  111.217   3.5316  162.613   10.257  168.203   14.688  157.292   14.331  112.732   4.9890  109.001   5.0345 3.731056 7.087703 
1 1 1  -15    6    5 o   65.639   4.0177   56.981   6.8539   59.547   9.8533   54.576   9.5401   66.684   5.7132   63.799   5.7889 2.885071 8.133406 
1 1 1  -15    6    6 o  116.467   3.5633  178.448   10.838  174.195   15.158  182.896   15.503  114.638   5.0630  117.469   5.0534 -2.831459 7.153398 
1 1 1  -15    6    7 o   65.736   4.9817   57.603   8.4886   65.021   16.611   54.981   9.8755   68.098   9.6071   63.924   5.9853 4.174335 11.31901 
1 1 1  -15    6    8 o   33.757   6.1700   15.701   5.2389   4.4940   6.8755   31.216   8.0895   21.840   8.4575   47.770   6.6661 -25.93044 10.76873 
1 1 1  -15    6    9 o   76.257   3.8936   76.964   7.7282   65.596   10.246   91.966   11.770   69.851   5.6657   82.856   5.4703 -13.00466 7.875574 
1 1 1  -15    6   10 o   79.060   3.7886   82.557   7.8223   78.585   10.764   87.003   11.387   76.501   5.4231   80.502   5.4483 -4.000893 7.687284 
1 1 1  -15    6   11 o   88.532   3.6804  103.609   8.5092   98.554   11.762  109.161   12.326   85.643   5.2846   90.161   5.2576 -4.518532 7.454488 
1 1 1  -15    6   12 o   88.823   3.7760  104.584   8.7588  112.854   12.409   96.372   12.365   91.514   5.2139   84.318   5.6479 7.195946 7.686580 
1 1 1  -15    6   13 o   16.155   6.7279   1.1829   4.7034   0.9438   6.7287   1.4114   6.5772   18.562   7.9052   18.712   7.8850 -0.1501255 11.16534 
1 1 1  -15    6   14 o   87.997   5.3109  105.546   12.148  105.546   12.148   0.0000   0.0000   87.997   5.3109  ?   ?  0.000000 5.310945 
1 1 1  -15    6   15 o   22.732   7.1537   7.3572   4.7377   4.6907   6.9127   9.7192   6.5061   21.294   8.4111   25.834   8.4092 -4.539812 11.89371 
1 1 1  -15    6   16 o   27.758   6.3524   11.201   4.5053   14.220   7.1252   9.1898   5.8155   30.408   8.5924   24.963   7.9335 5.444538 11.69488 
1 1 1  -15    6   17 o   60.743   3.8926   49.977   6.1425   53.750   9.2850   47.040   8.1910   61.664   5.8352   57.920   5.4804 3.744320 8.005222 
1 1 1  -15    6   18 o   35.380   5.2976   17.830   4.7441   19.925   7.3170   16.310   6.2313   35.645   8.0505   32.529   7.4901 3.116203 10.99596 
1 1 1  -15    6   19 o   29.797   5.6206   13.002   4.2134   20.196   6.9256   8.7746   5.3088   35.852   7.6311   23.703   7.5851 12.14883 10.75955 
1 1 1  -15    6   20 o   43.425   4.0897   26.223   4.5833   33.204   7.1809   21.425   5.9538   47.414   5.9290   37.738   6.2606 9.675709 8.622510 
1 1 1  -15    6   21 o   10.953   5.0161  -1.5328   3.2339  -3.1539   4.5849   0.0722   4.5620   12.215   5.7228   14.195   6.2700 -1.979637 8.489002 
1 1 1  -15    6   22 f   10.869   4.9526  -1.1930   3.1019   3.5708   4.4224  -5.8061   4.3519   16.837   6.7030   10.490   5.0891 6.346359 8.416003 
1 1 1  -15    6   23 o   15.635   5.9125   3.3282   3.3072  -0.3703   4.4991   7.6761   4.8781   13.493   6.0743   21.245   7.2886 -7.752671 9.487950 
1 1 1  -15    7    1 o   25.767   7.0760   9.1952   4.9070  -0.4917   6.4633   22.376   7.5394   17.654   7.6360   40.185   7.4588 -22.53115 10.67434 
1 1 1  -15    7    2 o   60.117   4.2969   47.921   6.7016   49.377   9.6091   46.542   9.3511   60.551   6.1626   58.763   6.1864 1.787827 8.732071 
1 1 1  -15    7    3 o   57.083   4.5420   43.320   6.7149   44.215   9.6188   42.469   9.3785   57.131   6.5663   55.987   6.5374 1.144112 9.265734 
1 1 1  -15    7    4 f  109.871   3.5888  158.844   10.298  160.527   14.576  157.167   14.549  110.033   5.0726  108.860   5.1178 1.172249 7.205786 
1 1 1  -15    7    5 o  150.371   3.6058  297.634   14.160  278.810   19.167  320.255   21.011  144.975   5.0624  155.320   5.1799 -10.34486 7.242887 
1 1 1  -15    7    6 o   23.674   7.0436   7.6757   4.6769   4.5127   6.9106   10.349   6.3528   21.898   8.4794   27.354   8.2253 -5.455164 11.81336 
1 1 1  -15    7    7 o   25.955   8.6723   8.8997   6.9038   8.8997   6.9038   0.0000   0.0000   25.955   8.6723  ?   ?  0.000000 8.672318 
1 1 1  -15    7    8 o   64.858   4.1660   55.874   7.0190   57.879   9.8490   53.805   10.006   65.500   5.8183   63.013   6.1590 2.487038 8.472682 
1 1 1  -15    7    9 o   81.403   3.8924   87.624   8.2747   69.994   11.020  110.410   12.529   71.944   5.9180   90.743   5.3099 -18.79913 7.951008 
1 1 1  -15    7   10 o   91.659   3.7292  111.147   8.9265  109.443   12.466  112.940   12.788   90.208   5.3152   91.616   5.3683 -1.407875 7.554457 
1 1 1  -15    7   11 o   42.072   5.4189   24.207   5.8155   14.337   7.5084   39.007   9.1941   31.325   8.8095   52.962   6.8048 -21.63700 11.13165 
1 1 1  -15    7   12 o   56.164   4.4356   42.472   6.4529   40.079   8.6276   45.510   9.7217   53.756   6.2631   57.122   6.6410 -3.365597 9.128448 
1 1 1  -15    7   13 o   70.122   4.0114   65.911   7.3154   78.757   10.637   54.383   10.077   75.897   5.4019   62.518   6.2558 13.37880 8.265381 
1 1 1  -15    7   14 o   43.590   5.0885   26.177   5.6836   30.505   8.6149   22.841   7.5631   45.837   7.4529   39.456   7.6159 6.381165 10.65587 
1 1 1  -15    7   15 f   60.726   4.1094   49.892   6.4786   46.753   9.3365   52.806   8.9971   57.434   6.3298   61.543   5.6614 -4.108662 8.492245 
1 1 1  -15    7   16 o   36.520   5.4916   18.881   5.0753   19.601   7.5623   18.290   6.8462   35.594   8.2899   34.683   7.7532 0.9105148 11.35057 
1 1 1  -15    7   17 o   15.865   6.4490   2.1007   4.1856   2.2360   6.6781   2.0131   5.3715   18.614   7.8998   17.137   7.1678 1.476431 10.66701 
1 1 1  -15    7   18 o   35.387   5.0941   17.883   4.5720   23.174   7.4383   14.670   5.7962   38.470   7.6730   30.637   7.3406 7.832367 10.61882 
1 1 1  -15    7   19 o   14.079   5.9036   1.2107   3.6579   1.2238   5.7233   1.2016   4.7561   16.549   7.1717   15.466   6.6178 1.082973 9.758500 
1 1 1  -15    7   20 o   17.826   6.1805   4.6259   3.5121   4.9025   5.1011   4.3767   4.8426   18.893   7.2937   18.223   7.0864 0.6702271 10.16933 
1 1 1  -15    7   21 o   29.373   5.2001   12.890   3.8429   15.348   5.3735   10.317   5.4981   30.742   6.8664   24.451   7.7080 6.291576 10.32287 
1 1 1  -15    7   22 o   26.973   5.4785   11.212   3.7274   10.055   5.1384   12.497   5.4153   23.984   7.4342   26.762   7.4657 -2.778625 10.53590 
1 1 1  -15    7   23 o   11.276   5.0905  -0.6931   3.1854  -5.6412   4.4956   4.2959   4.5142   10.647   5.1669   17.287   6.8069 -6.639552 8.545817 
1 1 1  -15    8    1 o  153.331   3.7091  309.588   14.852  302.108   20.485  317.878   21.565  150.857   5.1997  154.676   5.3386 -3.818832 7.452312 
1 1 1  -15    8    2 o  148.383   3.6771  289.940   14.249  290.725   19.967  289.125   20.341  147.978   5.1667  147.516   5.2801 0.4618073 7.387409 
1 1 1  -15    8    3 o  116.659   3.6294  179.225   11.057  180.341   15.441  178.050   15.842  116.551   5.0729  115.744   5.2409 0.8067245 7.293932 
1 1 1  -15    8    4 o   16.554   6.7620   1.5002   4.6301   2.1080   6.5733   0.9016   6.5230   19.579   8.0340   18.624   7.8503 0.9551182 11.23269 
1 1 1  -15    8    5 o   45.801   5.0863   28.222   5.9810   17.769   7.9132   42.150   9.1345   35.286   8.6534   55.671   6.3994 -20.38481 10.76258 
1 1 1  -15    8    6 o   30.198   6.9117   12.801   5.3329   9.9304   7.3990   15.904   7.6934   27.155   8.9740   33.337   8.7326 -6.182222 12.52164 
1 1 1  -15    8    7 o  100.708   3.6943  133.911   9.7162  132.696   13.520  135.209   13.973   99.578   5.2171  100.459   5.3452 -0.8807068 7.469247 
1 1 1  -15    8    8 o   75.071   4.5004   75.183   8.7823   70.853   14.463   77.713   11.054   71.326   7.8970   75.885   5.6176 -4.559219 9.691198 
1 1 1  -15    8    9 o   59.025   4.4750   46.663   6.8467   50.368   9.7948   43.124   9.5743   60.624   6.2776   55.870   6.6953 4.753922 9.177997 
1 1 1  -15    8   10 o   40.407   5.7540   22.524   5.9003   15.584   7.9165   31.198   8.8500   32.493   9.0133   46.913   7.4744 -14.42002 11.70925 
1 1 1  -15    8   11 o   45.754   5.0038   28.551   5.8814   33.014   8.4114   24.281   8.2268   48.399   6.8458   40.843   7.9991 7.555664 10.52857 
1 1 1  -15    8   12 o   45.892   5.2793   28.977   6.2119   27.882   8.9251   30.005   8.6513   43.562   8.1447   45.579   7.5311 -2.017345 11.09295 
1 1 1  -15    8   13 o   76.881   3.8907   79.354   7.7861   75.076   10.856   83.886   11.174   73.640   5.6889   77.987   5.5219 -4.346855 7.928172 
1 1 1  -15    8   14 o   76.841   3.8817   79.520   7.7643   71.501   10.954   87.619   11.007   71.427   5.9257   79.621   5.3244 -8.194366 7.966382 
1 1 1  -15    8   15 o   28.611   6.5276   12.080   4.7695   18.047   7.5994   8.2021   6.1265   33.917   8.5748   23.696   8.1659 10.22087 11.84100 
1 1 1  -15    8   16 o   50.870   4.4216   35.733   5.8156   38.814   8.6644   33.206   7.8455   51.401   6.6076   47.602   6.4793 3.799046 9.254303 
1 1 1  -15    8   17 o   14.280   6.1117   0.6961   4.0583   2.0757   6.4371  -0.2140   5.2282   18.049   7.7104   15.159   6.7033 2.889526 10.21684 
1 1 1  -15    8   18 o   40.165   4.7180   22.903   4.8545   23.715   7.8109   22.392   6.1967   38.127   8.0949   38.497   6.3876 -0.3700333 10.31160 
1 1 1  -15    8   19 o   39.452   4.4927   22.111   4.5463   30.446   6.7598   15.227   6.1433   45.160   5.8706   30.297   7.7370 14.86253 9.712126 
1 1 1  -15    8   20 o   17.338   6.1557   4.4187   3.4977   4.7797   4.7706   3.9991   5.1435   18.312   7.0579   17.767   7.1749 0.5446625 10.06449 
1 1 1  -15    8   21 o   24.674   6.0150   9.7221   3.8407   9.7067   5.3398   9.7387   5.5284   23.426   7.6179   23.361   7.7589 0.6461906E-01 10.87350 
1 1 1  -15    8   22 o   20.751   6.1301   7.0351   3.5522   4.0682   4.7365   10.849   5.3700   17.158   6.9004   24.517   7.6000 -7.359283 10.26528 
1 1 1  -15    9    1 o   65.264   4.1864   56.538   7.0975   54.956   9.8511   58.246   10.235   63.804   5.9820   65.682   6.0342 -1.878647 8.496824 
1 1 1  -15    9    2 o   91.063   3.7786  109.416   8.9861   91.504   11.884  133.327   13.731   82.613   5.5407   99.898   5.2821 -17.28548 7.655021 
1 1 1  -15    9    3 o  115.957   3.7031  177.398   11.214  186.865   15.903  168.033   15.816  118.447   5.1410  112.208   5.3973 6.239456 7.453892 
1 1 1  -15    9    4 o   19.866   7.3380   4.3751   5.0335   0.7170   7.1547   7.9600   7.0827   19.206   8.1649   25.042   8.7715 -5.836105 11.98356 
1 1 1  -15    9    5 o   96.413   3.8271  122.872   9.6361  116.738   13.348  129.548   13.925   93.221   5.5074   98.247   5.4487 -5.026001 7.747221 
1 1 1  -15    9    6 o   74.216   4.1103   73.236   7.9353   83.316   11.674   64.578   10.819   78.526   5.7322   68.942   6.0712 9.584564 8.349686 
1 1 1  -15    9    7 o   14.032   6.2513  -1.5015   4.6315  -6.8107   6.5793   3.7142   6.5211   14.277   6.7404   20.601   8.1592 -6.324408 10.58323 
1 1 1  -15    9    8 o   15.085   6.9010  -3.5115   6.0990   9.8882   12.354  -7.8298   7.0133   29.053   11.313   14.445   6.8608 14.60785 13.23070 
1 1 1  -15    9    9 o   35.466   6.2912   17.683   5.6136   23.994   8.1033   11.861   7.7839   40.721   7.9049   28.612   9.1876 12.10960 12.12022 
1 1 1  -15    9   10 o   59.333   4.3711   47.457   6.7254   42.258   9.2588   53.264   9.7852   54.892   6.5905   61.974   6.1262 -7.082176 8.998080 
1 1 1  -15    9   11 o   55.036   4.6048   41.136   6.5575   41.375   9.0872   40.875   9.4721   54.160   6.5585   53.604   6.9285 0.5556755 9.540322 
1 1 1  -15    9   12 o   16.612   6.7876   1.9645   4.6668   1.0666   6.7397   2.7916   6.4684   18.355   7.8666   19.302   7.9508 -0.9473019 11.18478 
1 1 1  -15    9   13 o   13.651   6.1713  -1.8228   4.7011  -8.6427   7.2967   3.0171   6.1468   14.205   6.8149   19.033   7.7848 -4.828671 10.34633 
1 1 1  -15    9   14 o   65.426   4.1286   58.265   7.0180   52.668   10.055   63.581   9.7998   60.448   6.4699   67.206   5.6357 -6.757950 8.580256 
1 1 1  -15    9   15 o   28.966   6.5404   12.587   4.8304   17.854   7.6210   9.0508   6.2451   33.163   8.6935   24.253   8.2475 8.910303 11.98329 
1 1 1  -15    9   16 f   37.063   5.3063   19.756   4.9894   17.089   7.8832   21.538   6.4445   31.741   9.0620   37.682   6.7990 -5.940947 11.32896 
1 1 1  -15    9   17 o   33.550   5.5166   16.537   4.6654   24.134   7.7465   12.213   5.8442   38.557   7.9572   27.277   7.8077 11.27995 11.14795 
1 1 1  -15    9   18 o   26.896   6.0843   11.119   4.1736   10.652   6.2332   11.498   5.6192   25.000   8.2355   26.262   7.6965 -1.261826 11.27203 
1 1 1  -15    9   19 o   34.184   4.9128   17.143   4.2597   14.274   5.8418   20.401   6.2247   28.927   7.6251   35.517   6.9599 -6.589907 10.32386 
1 1 1  -15    9   20 o   14.803   5.9287   2.5302   3.4805   2.7309   4.6767   2.2811   5.2108   16.041   6.6969   16.113   6.9118 -0.7262421E-01 9.623997 
1 1 1  -15    9   21 o   30.408   5.1929   14.110   3.9757   13.667   5.6985   14.531   5.5495   27.531   7.6508   28.775   7.3566 -1.244259 10.61385 
1 1 1  -15   10    1 o   36.009   6.1979   17.925   5.6182   23.139   8.3232   13.562   7.6147   40.334   8.1815   30.802   8.9402 9.532558 12.11875 
1 1 1  -15   10    2 o   30.312   6.8379   12.945   5.2841   15.285   7.5799   10.732   7.3703   32.570   8.7327   27.829   8.9406 4.741058 12.49777 
1 1 1  -15   10    3 o   15.499   6.7156  -0.3629   5.0170   0.0859   7.0015  -0.8366   7.1926   18.531   7.9813   18.197   7.9603 0.3337746 11.27246 
1 1 1  -15   10    4 f   47.070   5.2805   30.048   6.3792   27.787   9.0115   32.319   9.0316   44.170   8.1112   48.009   7.4447 -3.839100 11.00976 
1 1 1  -15   10    5 o   26.326   7.2741   9.8539   5.1672   18.493   7.7441   2.9207   6.9373   35.679   8.4427   20.361   8.2925 15.31835 11.83400 
1 1 1  -15   10    6 o   40.175   5.8132   22.280   5.9218   26.845   8.4646   17.904   8.2877   43.345   7.7628   34.802   9.0381 8.542740 11.91422 
1 1 1  -15   10    7 o   53.419   4.9385   38.706   6.8115   46.601   9.7157   31.073   9.5521   57.885   6.5419   46.325   8.1956 11.56007 10.48641 
1 1 1  -15   10    8 o   44.000   7.9130   28.123   8.7582   28.123   8.7582   0.0000   0.0000   44.000   7.9130  ?   ?  0.000000 7.912954 
1 1 1  -15   10    9 o   71.661   4.2160   69.109   7.8552   76.163   11.361   62.648   10.873   74.203   5.9120   67.015   6.2860 7.188042 8.629367 
1 1 1  -15   10   10 o   24.401   7.3192   8.6679   5.0349   7.8086   7.2847   9.4538   6.9668   24.166   8.8434   25.609   8.7110 -1.442430 12.41321 
1 1 1  -15   10   11 o   85.864   3.8983   99.022   8.7414  107.489   12.783   91.585   11.981   88.033   5.5891   81.151   5.6891 6.881866 7.975234 
1 1 1  -15   10   12 o   35.863   5.9746   18.430   5.3988   20.863   8.2589   16.614   7.1342   36.499   8.7732   32.754   8.3232 3.745140 12.09316 
1 1 1  -15   10   13 o   34.893   5.9706   17.615   5.2450   16.293   8.0846   18.576   6.8922   31.615   9.2221   34.739   7.7894 -3.124073 12.07151 
1 1 1  -15   10   14 o   20.100   6.9911   5.7686   4.4955   4.8492   7.0113   6.4105   5.8582   20.658   8.3648   21.370   7.9118 -0.7115116 11.51377 
1 1 1  -15   10   15 o   53.034   4.2758   39.054   5.8717   47.061   9.5291   34.153   7.4553   56.024   6.6424   48.176   6.0597 7.847477 8.991226 
1 1 1  -15   10   16 o   27.096   6.3417   11.311   4.4081   7.8391   7.2085   13.384   5.5711   22.520   8.6769   28.807   7.3742 -6.287106 11.38714 
1 1 1  -15   10   17 o   25.967   6.0777   10.409   4.0486   13.762   6.1331   7.8195   5.3898   28.489   7.9443   21.989   7.6546 6.500021 11.03201 
1 1 1  -15   10   18 o   13.002   5.6392   0.5109   3.5448  -5.7739   5.1632   6.1144   4.8753   11.718   5.6499   19.720   7.2319 -8.002689 9.177242 
1 1 1  -15   10   19 o   15.365   6.0523   2.9781   3.5700   0.2807   4.8012   6.3137   5.3390   14.249   6.3552   19.666   7.4941 -5.416815 9.826035 
1 1 1  -15   10   20 o   9.0764   4.4227  -4.9538   3.3869  -8.5743   4.6907  -1.0104   4.8954   9.8649   4.8841   13.406   6.1512 -3.541041 7.854359 
1 1 1  -15   11    1 o   60.506   4.4856   49.074   7.0374   42.749   9.5246   56.678   10.444   55.568   6.6984   64.274   6.3029 -8.705639 9.197568 
1 1 1  -15   11    2 o   72.671   4.1419   70.476   7.8280   66.684   10.944   74.448   11.202   69.832   6.0612   73.922   5.8503 -4.089752 8.423976 
1 1 1  -15   11    3 o  127.196   3.7775  214.769   12.548  211.747   17.494  217.972   18.009  125.274   5.3473  127.040   5.4281 -1.765747 7.619530 
1 1 1  -15   11    4 o   54.398   4.9462   40.109   6.9498   47.281   9.9655   33.318   9.6970   58.269   6.6690   48.145   7.9928 10.12424 10.40963 
1 1 1  -15   11    5 o   21.867   7.6000   6.2859   5.3122   5.5185   7.8393   6.9375   7.2236   22.928   8.9883   23.682   8.7820 -0.7537537 12.56639 
1 1 1  -15   11    6 o   30.330   7.3596   13.421   5.7701   20.538   8.5181   7.3857   7.8438   36.925   8.9309   24.340   9.1265 12.58519 12.76927 
1 1 1  -15   11    7 o   18.369   7.2209   3.2394   5.0721   0.2025   7.3276   6.0328   7.0278   18.588   8.0851   22.576   8.5992 -3.988356 11.80318 
1 1 1  -15   11    8 o   41.163   5.7445   23.733   6.0069   22.816   8.4360   24.675   8.5554   38.857   8.5458   40.567   8.3538 -1.710155 11.95061 
1 1 1  -15   11    9 o   38.835   6.9330   21.927   6.7734   10.657   10.090   31.173   9.1388   27.401   10.335   45.811   7.9256 -18.41045 13.02447 
1 1 1  -15   11   10 o   21.199   7.5265   6.0995   5.2291   5.2814   7.6010   6.8345   7.2050   21.956   8.7727   22.968   8.7169 -1.012144 12.36709 
1 1 1  -15   11   11 o   24.630   7.1517   9.1065   4.8720   3.0111   6.9296   15.065   6.8511   19.581   8.1615   31.041   8.2936 -11.45976 11.63587 
1 1 1  -15   11   12 o   48.713   4.6655   32.985   5.8626   35.953   8.5148   30.310   8.0839   49.300   6.7941   44.963   7.1218 4.336674 9.842754 
1 1 1  -15   11   13 o   15.990   6.6377   1.8997   4.5571  -4.0600   6.7739   6.8270   6.1593   15.008   7.0068   21.787   8.1034 -6.778576 10.71263 
1 1 1  -15   11   14 o   38.030   5.1472   20.811   4.9807   26.755   8.1836   17.314   6.2771   40.797   7.9670   33.016   7.4564 7.781078 10.91197 
1 1 1  -15   11   15 o   45.872   11.473   42.044   13.709   42.044   13.709   0.0000   0.0000   45.872   11.473  ?   ?  0.000000 11.47308 
1 1 1  -15   11   19 o   9.5073   4.5902  -4.1733   3.4346  -5.8137   4.7102  -2.3106   5.0191   10.827   5.2620   12.802   5.9945 -1.975445 7.976389 
1 1 1  -15   12    1 o   37.962   5.9181   20.115   5.6757   20.383   8.1878   19.867   7.8748   37.021   8.6284   36.640   8.4080 0.3802338 12.04760 
1 1 1  -15   12    2 o   15.355   6.7315  -0.6222   5.1677   3.5327   7.5368  -4.3087   7.0993   21.119   8.6271   15.950   7.3514 5.169005 11.33445 
1 1 1  -15   12    3 o   26.820   7.5469   10.505   5.5087   6.3282   8.0591   14.167   7.5470   23.585   9.1501   30.700   8.8974 -7.115274 12.76271 
1 1 1  -15   12    4 o   71.665   4.3376   69.256   8.0797   58.488   10.739   83.304   12.266   64.607   6.4508   77.451   6.1141 -12.84325 8.887958 
1 1 1  -15   12    5 o   17.866   7.3271   2.2495   5.4633   6.7292   8.0459  -1.5831   7.4421   23.726   9.1600   17.642   7.8871 6.084188 12.08768 
1 1 1  -15   12    6 o   18.238   7.8015   1.1081   6.6057  -7.4215   13.422   3.8342   7.5882   21.011   9.8271   21.105   8.6428 -0.9339523E-01 13.08700 
1 1 1  -15   12    7 o   63.182   13.257   70.438   21.176   70.438   21.176   0.0000   0.0000   63.182   13.257  ?   ?  0.000000 13.25667 
1 1 1  -15   12   13 o   25.740   10.383   11.533   10.760   11.533   10.760   0.0000   0.0000   25.740   10.383  ?   ?  0.000000 10.38340 
1 1 1  -15   12   14 o   21.253   7.1170   7.1566   4.6496  -1.9419   6.9573   14.500   6.2505   15.773   7.2723   29.266   7.9652 -13.49299 10.78565 
1 1 1  -15   12   15 o   15.770   6.2999   2.8518   3.9189   7.1049   5.7838  -0.7582   5.3286   21.004   7.8445   14.458   6.5503 6.545325 10.21973 
1 1 1  -15   12   16 o   20.805   6.3341   7.0182   3.7503   10.279   5.4068   3.9943   5.2063   24.140   7.6474   17.564   7.1721 6.575640 10.48430 
1 1 1  -15   12   17 o   12.564   5.5417   0.2410   3.5515   2.3793   4.8840  -2.1585   5.1736   15.741   6.7202   13.129   6.1274 2.612162 9.094249 
1 1 1  -15   12   18 o   24.609   6.2277   10.087   4.0057   9.4550   5.3268   10.909   6.0769   22.543   7.6172   23.642   8.1337 -1.098452 11.14357 
1 1 1  -15   13    1 o   27.165   7.8308   10.949   5.8601   22.281   9.9161   4.8677   7.2644   37.579   9.9481   21.683   8.6040 15.89591 13.15270 
1 1 1  -15   13    2 o   60.953   5.4734   51.393   8.6196   49.251   13.779   52.770   11.048   56.517   9.6842   60.643   7.1112 -4.126678 12.01465 
1 1 1  -15   13    3 o   41.282   6.7525   24.558   7.0280   41.995   12.183   15.861   8.6041   52.323   9.2542   31.786   9.5756 20.53671 13.31665 
1 1 1  -15   13    4 o   15.662   6.7316   0.4385   4.9602   4.5852   7.5008  -2.7840   6.6124   21.475   8.6671   15.855   7.2271 5.619967 11.28492 
1 1 1  -15   13    5 o   13.760   6.2590  -2.2027   4.9261   1.7895   7.4852  -5.2528   6.5426   19.445   8.3108   14.533   6.8176 4.911376 10.74940 
1 1 1  -15   13    6 o   42.951   5.3168   25.873   5.8363   24.726   8.4493   26.919   8.0712   40.076   8.3442   42.424   7.5623 -2.347893 11.26116 
1 1 1  -15   13    7 o   17.938   7.1283   3.2480   4.9930   16.976   7.6886  -6.7629   6.5658   32.589   8.8193   13.824   6.5864 18.76438 11.00732 
1 1 1  -15   13    8 o   19.046   7.2169   4.5259   4.9338   9.6341   7.6603   0.9046   6.4498   25.091   9.0857   17.496   7.5976 7.595778 11.84376 
1 1 1  -15   13    9 o   47.901   8.0560   35.985   9.7199   35.985   9.7199   0.0000   0.0000   47.901   8.0560  ?   ?  0.000000 8.056028 
1 1 1  -15   13   10 o   62.684   4.2273   54.394   6.8797   60.264   10.514   49.999   9.0980   63.748   6.4017   58.396   6.0537 5.352028 8.810726 
1 1 1  -15   13   11 o   19.228   6.7999   5.3840   4.2641   15.648   7.3988   0.2793   5.2178   30.074   8.8366   15.305   6.7354 14.76890 11.11088 
1 1 1  -15   13   12 o   28.846   6.1728   12.790   4.5095   9.4668   7.1861   14.949   5.7919   23.687   8.7641   30.292   7.3877 -6.605354 11.46244 
1 1 1  -15   13   13 o   25.476   6.5919   10.363   4.4192   4.4101   6.6465   15.080   5.9165   19.162   7.9905   30.064   7.5469 -10.90198 10.99112 
1 1 1  -15   13   14 o   25.983   6.1481   10.695   4.1067   10.187   5.8375   11.193   5.7785   24.012   7.9727   25.186   7.8964 -1.173805 11.22125 
1 1 1  -15   13   15 o   23.551   6.3673   9.1341   4.0100   7.2489   5.5302   11.224   5.8229   20.545   7.6711   24.712   7.9476 -4.167770 11.04586 
1 1 1  -15   13   16 o   13.753   5.8595   1.4690   3.6996  -6.0670   4.7905   12.606   5.8236   10.831   5.2739   25.850   7.8982 -15.01879 9.497100 
1 1 1  -15   13   17 o   28.330   5.8467   12.986   4.1822   6.7971   5.6026   20.774   6.2851   19.557   7.6175   34.351   7.2347 -14.79454 10.50554 
1 1 1  -15   14    1 o   55.485   4.7960   42.383   6.8811   42.272   9.9135   42.487   9.5588   53.715   7.2524   54.106   6.9237 -0.3905754 10.02672 
1 1 1  -15   14    2 o   51.452   4.9542   36.670   6.5745   40.980   9.3861   32.518   9.2118   53.029   6.9446   46.502   7.8659 6.526531 10.49283 
1 1 1  -15   14    3 o   18.868   7.2565   4.1214   5.0345   9.4939   7.0673  -1.4139   7.1736   25.168   8.7650   17.094   7.6852 8.074215 11.65712 
1 1 1  -15   14    4 o   33.660   6.8995   16.899   5.8612   9.8248   7.8892   25.613   8.7563   25.518   9.2236   40.406   8.5641 -14.88742 12.58642 
1 1 1  -15   14    5 o   39.660   5.9811   22.753   6.0023   18.992   8.5695   26.375   8.4099   33.866   9.3719   41.194   8.1061 -7.328186 12.39116 
1 1 1  -15   14    6 o   17.389   7.1057   2.7218   5.1154   9.7327   7.8856  -2.3721   6.7216   25.027   9.1945   15.826   7.2416 9.201507 11.70383 
1 1 1  -15   14    7 o   22.099   7.5968   7.3862   5.3007   14.256   8.3367   2.7241   6.8677   28.806   9.5260   18.870   8.0099 9.936245 12.44600 
1 1 1  -15   14    8 o   21.672   7.2883   7.1864   4.8764   5.4594   7.2490   8.6138   6.5904   20.927   8.4943   23.393   8.4340 -2.465841 11.97019 
1 1 1  -15   14    9 o   39.983   5.4652   23.356   5.5572   26.463   8.6500   21.172   7.2516   39.712   8.5905   36.020   7.9243 3.691757 11.68718 
1 1 1  -15   14   10 o   24.557   7.5560   9.9502   5.3192   13.836   10.475   8.6002   6.1746   26.805   10.423   22.871   8.1725 3.933886 13.24477 
1 1 1  -15   14   11 o   23.667   6.9983   9.1315   4.6276   3.2822   6.9301   13.839   6.2168   18.560   7.9663   28.325   8.0338 -9.764818 11.31388 
1 1 1  -15   14   12 o   15.677   6.2771   2.8423   3.9003   0.3712   5.8130   4.8656   5.2601   15.588   6.9696   18.577   7.3372 -2.988332 10.11983 
1 1 1  -15   14   13 o   14.646   5.9993   2.2296   3.6573  -4.7299   5.1471   9.3263   5.1976   12.002   5.7491   23.025   7.5172 -11.02261 9.463654 
1 1 1  -15   14   14 o   16.369   6.2724   3.8749   3.7531   9.9335   5.5554  -1.2118   5.0904   23.163   7.7792   13.511   6.2263 9.651869 9.964131 
1 1 1  -15   14   15 o   14.771   6.0779   2.5373   3.7749  -2.3477   5.1573   8.1747   5.5403   12.851   6.0363   20.932   7.7043 -8.081005 9.787431 
1 1 1  -15   14   16 o   19.100   6.6039   6.3234   4.0085   3.2105   5.5823   9.6370   5.7595   16.444   7.1045   22.116   7.8940 -5.672272 10.62021 
1 1 1  -15   15    1 o   15.343   6.6060   0.6506   4.7926  -2.6592   6.7492   4.0170   6.8066   15.768   7.2305   19.978   8.1840 -4.209431 10.92051 
1 1 1  -15   15    2 o   23.855   7.2759   8.7370   4.9452   5.7664   7.0661   11.589   6.9232   21.424   8.4906   26.783   8.6716 -5.359154 12.13616 
1 1 1  -15   15    3 o   14.497   6.4411  -0.5604   4.8833   2.1089   7.2897  -2.7335   6.5772   18.885   8.1390   15.418   7.0948 3.467455 10.79714 
1 1 1  -15   15    4 f   34.697   6.5617   18.157   5.7279   23.329   8.8436   14.420   7.5180   37.173   9.1672   29.218   8.9817 7.955496 12.83391 
1 1 1  -15   15    5 o   48.385   4.9078   33.195   6.1156   35.126   9.1590   31.642   8.2153   47.279   7.6816   45.311   7.1822 1.967899 10.51619 
1 1 1  -15   15    6 o   37.888   5.5684   21.040   5.3453   21.840   8.3561   20.486   6.9543   35.618   8.9843   35.693   7.6877 -0.7491302E-01 11.82447 
1 1 1  -15   15    7 o   24.382   7.1582   9.5576   4.8568   7.5743   7.8643   10.780   6.1752   22.383   8.9299   25.299   8.1896 -2.915958 12.11666 
1 1 1  -15   15    8 o   23.112   7.3156   8.7264   4.9486   16.098   7.6568   3.4384   6.4851   29.762   9.0483   18.473   7.8093 11.28865 11.95228 
1 1 1  -15   15    9 o   29.475   6.6068   13.812   4.9598   13.393   7.7404   14.104   6.4604   26.752   9.1810   28.343   8.2371 -1.590902 12.33451 
1 1 1  -15   15   10 o   20.384   7.4183   6.7203   5.1158   4.6285   11.514   7.2348   5.7104   21.096   9.5853   20.961   7.8013 0.1346073 12.35875 
1 1 1  -15   15   11 o   23.495   6.6222   9.1697   4.2379   11.500   5.9447   6.7620   6.0431   25.090   8.0263   20.241   7.9036 4.849430 11.26448 
1 1 1  -15   15   12 o   33.643   4.9937   17.087   4.2544   18.680   6.0746   15.553   5.9602   32.835   7.2754   29.349   7.6854 3.486217 10.58288 
1 1 1  -15   15   13 o   10.446   4.9286  -2.5565   3.5076  -2.6006   4.9529  -2.5121   4.9683   12.486   5.8806   12.548   5.9036 -0.6191730E-01 8.332713 
1 1 1  -15   15   14 o   16.547   6.3271   4.2420   3.8138   6.4088   5.2977   1.9111   5.4947   19.036   7.4094   15.515   6.8656 3.521965 10.10125 
1 1 1  -15   16    1 o   27.919   7.0114   12.242   5.1050   18.197   7.7959   7.7719   6.7546   32.597   8.9053   22.559   8.4671 10.03813 12.28806 
1 1 1  -15   16    2 o   17.472   6.8525   3.6545   4.5580   5.4295   7.2850   2.5126   5.8430   20.758   8.4809   17.580   7.4212 3.177750 11.26943 
1 1 1  -15   16    3 o   12.850   5.8181  -1.2343   4.1965  -5.5256   6.4107   1.9834   5.5511   13.709   6.5250   16.844   7.1770 -3.134780 9.699728 
1 1 1  -15   16    4 o   21.114   7.0688   6.9774   4.5869   14.612   7.6881   2.7580   5.7156   28.492   9.1290   17.495   7.3601 10.99714 11.72646 
1 1 1  -15   16    5 o   25.508   6.7736   10.417   4.5881   7.1588   7.3967   12.455   5.8494   21.667   8.6552   27.141   7.8236 -5.473928 11.66706 
1 1 1  -15   16    6 o   20.421   6.9017   6.5934   4.3730   17.660   7.4076   0.6734   5.4179   31.356   8.7262   15.521   6.8456 15.83470 11.09093 
1 1 1  -15   16    7 o   24.303   6.7673   9.6347   4.4537   4.9845   6.9271   12.912   5.8149   19.542   8.1538   27.355   7.7736 -7.813406 11.26553 
1 1 1  -15   16    8 o   19.465   6.8656   6.0554   4.3442   9.0820   6.3759   3.4329   5.9350   22.586   8.2721   17.639   7.4645 4.946701 11.14211 
1 1 1  -15   16    9 o   20.426   6.7269   6.9518   4.1588   2.2748   5.6802   12.356   6.1057   16.413   7.1287   25.784   8.1222 -9.370995 10.80685 
1 1 1  -15   16   10 o   22.937   8.0818   10.020   6.0180   10.020   6.0180   0.0000   0.0000   22.937   8.0818  ?   ?  0.000000 8.081756 
1 1 1  -15   16   11 o   24.287   6.7104   10.276   4.3975   7.7676   5.9570   13.280   6.5189   20.420   7.8822   25.577   8.4219 -5.157412 11.53509 
1 1 1  -15   16   12 o   18.497   6.3994   5.8208   3.7642   4.3274   5.2061   7.4569   5.4491   17.113   7.0985   20.001   7.5831 -2.887659 10.38713 
1 1 1  -15   16   13 o   15.708   6.3923   3.4699   4.1182  -3.3314   5.3952   12.965   6.3748   12.484   5.9542   24.801   8.3332 -12.31639 10.24179 
1 1 1  -15   17    1 o   15.222   6.3126   2.0174   4.1157   1.1494   6.2860   2.6686   5.4452   16.733   7.3771   17.052   7.1793 -0.3186817 10.29387 
1 1 1  -15   17    2 o   14.503   6.2339   1.0684   4.2546   5.2284   7.1255  -1.2365   5.3039   19.978   8.2971   14.199   6.4725 5.778629 10.52311 
1 1 1  -15   17    3 o   12.773   5.8174  -1.2582   4.2732  -7.2628   6.5257   3.2493   5.6540   12.975   6.2794   17.542   7.3470 -4.567773 9.664853 
1 1 1  -15   17    4 o   20.814   6.8955   7.0438   4.3675   0.4765   6.4929   12.471   5.9023   16.279   7.3159   26.648   7.9092 -10.36881 10.77398 
1 1 1  -15   17    5 o   18.555   6.7331   5.3322   4.2100   13.593   6.3371  -1.1937   5.6327   27.314   8.2156   14.385   6.5996 12.92938 10.53800 
1 1 1  -15   17    6 o   10.841   5.1316  -3.1428   3.8588  -6.6569   5.3688   0.6125   5.5501   11.527   5.6061   15.230   6.8097 -3.702209 8.820435 
1 1 1  -15   17    7 o   31.869   5.7236   15.961   4.5885   13.657   6.6845   18.014   6.3100   26.376   8.5188   31.733   7.6938 -5.357374 11.47883 
1 1 1  -15   17    8 o   13.755   5.9953   1.0584   4.0466  -0.5768   5.6179   2.8216   5.8336   14.324   6.5787   16.572   7.2111 -2.248068 9.761132 
1 1 1  -15   17    9 o   25.294   6.6187   11.110   4.4226   17.258   6.6391   6.2057   5.9298   29.575   8.2720   18.929   7.6828 10.64671 11.28945 
1 1 1  -15   17   10 o   12.937   5.8269   0.0640   4.1454   6.2233   5.8705  -6.0618   5.8546   18.780   7.6360   12.000   5.8401 6.779704 9.613331 
1 1 1  -15   17   11 o   11.581   5.3914  -1.5712   3.9653  -0.6740   5.3791  -2.6390   5.8682   13.704   6.3452   13.243   6.2856 0.4617786 8.931447 
1 1 1  -15   18    1 o   16.504   6.5874   3.5189   4.2811   5.6086   6.2500   1.6718   5.8761   19.340   7.8732   16.258   7.1514 3.082783 10.63625 
1 1 1  -15   18    2 o   12.928   5.7280   0.1258   3.8362  -3.9647   5.7492   3.4087   5.1504   13.050   6.2020   16.893   7.0382 -3.843524 9.380905 
1 1 1  -15   18    3 o   13.162   5.7972   0.4316   3.8730   2.1196   5.4178  -1.3326   5.5386   15.996   6.9549   13.994   6.4648 2.002843 9.495524 
1 1 1  -15   18    4 o   10.956   5.1693  -2.7616   3.8582  -0.5982   5.4080  -5.0042   5.5061   14.166   6.4871   12.198   5.8697 1.967653 8.748484 
1 1 1  -15   18    5 o   15.592   6.3393   3.1191   4.0455   1.1642   5.5911   5.2671   5.8609   15.280   6.8332   18.352   7.5648 -3.072123 10.19407 
1 1 1  -15   18    6 o   18.318   6.7290   5.6826   4.2234   5.1025   6.0618   6.2299   5.8876   18.088   7.5930   18.948   7.6677 -0.8600349 10.79110 
1 1 1  -15   18    7 o   15.154   6.2113   2.9524   3.9234   3.0753   5.4558   2.8208   5.6462   16.217   7.0150   16.149   7.0591 0.6747246E-01 9.951900 
1 1 1  -15   18    8 o   13.812   6.0044   1.4416   4.0373   1.2594   5.5107   1.6528   5.9315   14.955   6.7286   15.493   6.9747 -0.5377579 9.691309 
1 1 1  -15   19    1 o   11.751   5.4712  -1.8176   4.0860   0.0348   5.5770  -3.9641   6.0034   14.530   6.6285   13.056   6.2418 1.473694 9.104778 
1 1 1  -15   19    2 o   13.567   5.9907   0.8049   4.1613  -0.8777   6.0448   2.3206   5.7372   14.412   6.6918   15.982   7.0467 -1.569399 9.717821 
1 1 1  -15   19    3 o   12.897   5.6945   0.5894   3.7592  -3.3497   5.3953   4.3060   5.2406   12.556   5.9789   17.100   7.1098 -4.543674 9.289587 
1 1 1  -15   19    4 o   18.479   6.7333   5.9392   4.2165   0.6739   5.8690   11.556   6.0617   14.948   6.8117   23.741   8.1253 -8.793242 10.60275 
1 1 1  -15   19    5 o   12.197   5.6107  -0.8812   4.1082   1.8562   5.9344  -3.4002   5.6928   15.576   6.9975   12.751   6.0911 2.824550 9.277225 
1 1 1  -14  -20    1 o   49.182   4.6391   34.282   5.8882   21.703   7.6828   52.188   9.1666   35.985   8.3385   59.265   6.0056 -23.28007 10.27604 
1 1 1  -14  -20    2 o   14.662   6.2526   1.0865   4.2193   2.3476   5.8330  -0.2975   6.1106   17.384   7.3807   15.913   7.1281 1.471066 10.26081 
1 1 1  -14  -20    3 o   44.036   5.0025   27.823   5.6509   17.714   7.5490   40.708   8.5224   32.048   8.7664   51.938   6.4199 -19.88998 10.86581 
1 1 1  -14  -20    5 o   14.826   6.3718   0.9152   4.4436  -5.8413   6.1612   8.2397   6.4149   13.298   6.3481   22.802   8.3056 -9.503129 10.45375 
1 1 1  -14  -20    6 o   14.795   6.2103   1.4399   4.0546   6.6117   5.9649  -3.0020   5.5281   21.141   7.9525   13.749   6.3889 7.392651 10.20101 
1 1 1  -14  -20    8 o   15.722   6.3721   2.3839   4.0729  -0.2822   5.8273   4.9302   5.6949   15.645   6.9877   19.449   7.6495 -3.804188 10.36064 
1 1 1  -14  -20    9 o   23.896   6.8671   8.9884   4.5129   3.5657   6.2121   15.049   6.5672   18.653   7.7469   30.019   8.1621 -11.36599 11.25320 
1 1 1  -14  -20   10 o   37.036   4.8713   19.650   4.5972   13.248   6.0958   28.094   7.0006   28.289   7.9313   43.090   6.4168 -14.80099 10.20198 
1 1 1  -14  -20   11 o   28.629   5.8960   12.339   4.2613   8.7085   5.8620   16.406   6.2055   23.213   7.9884   31.844   7.5726 -8.630877 11.00727 
1 1 1  -14  -20   12 o   19.218   6.5186   5.5013   3.9011   9.6658   5.6333   1.6637   5.4076   24.277   7.8182   16.457   7.0496 7.820118 10.52717 
1 1 1  -14  -19    1 o   19.422   6.8591   5.4175   4.3373   1.4841   5.7745   10.509   6.5700   16.883   7.2600   25.330   8.4601 -8.447037 11.14812 
1 1 1  -14  -19    2 o   32.995   6.0218   16.155   4.9977   14.015   6.5643   19.107   7.7082   29.223   8.2437   33.875   8.6753 -4.652397 11.96743 
1 1 1  -14  -19    3 o   17.065   6.5871   3.4328   4.1602  -0.2686   5.5719   8.0957   6.2538   15.530   6.8910   22.982   8.2234 -7.452330 10.72895 
1 1 1  -14  -19    4 o   11.691   5.4796  -3.3733   4.2117  -4.5715   5.7891  -2.0258   6.1389   13.493   6.3555   15.211   6.9452 -1.718527 9.414295 
1 1 1  -14  -19    6 o   37.788   5.1306   20.366   4.9323   16.581   6.2570   26.577   8.0157   32.519   7.5180   41.246   7.7255 -8.726433 10.77984 
1 1 1  -14  -19    7 o   15.705   6.2653   2.4205   3.8709   1.3008   5.5282   3.4976   5.4219   16.594   7.1186   18.259   7.3689 -1.665215 10.24574 
1 1 1  -14  -19    8 o   15.249   6.2838   1.7806   4.0424   1.2348   5.4779   2.4332   5.9900   16.477   7.0777   17.889   7.5307 -1.412327 10.33466 
1 1 1  -14  -19    9 o   39.072   4.8599   21.617   4.8518   15.144   6.2484   31.446   7.6997   30.793   7.7701   45.820   6.6271 -15.02757 10.21236 
1 1 1  -14  -19   10 o   19.409   6.5975   5.4746   3.9962   1.3860   5.2561   11.076   6.1522   16.296   6.9646   26.113   8.1412 -9.817497 10.71377 
1 1 1  -14  -19   11 o   20.040   6.5681   5.9720   3.9665  -1.7677   5.3061   15.775   5.9717   14.223   6.4795   31.642   7.3647 -17.41947 9.809357 
1 1 1  -14  -19   12 o   20.335   6.4464   6.2266   3.8414   4.5180   5.2181   8.2481   5.6758   18.879   7.3521   22.900   7.8617 -4.020908 10.76378 
1 1 1  -14  -19   13 o   17.447   6.4011   4.0895   3.8201   0.7501   5.2023   7.9972   5.6277   15.654   6.8107   22.563   7.8236 -6.908652 10.37277 
1 1 1  -14  -19   14 o   16.566   6.1918   3.5195   3.6047   2.8162   4.9897   4.2873   5.2132   17.057   6.9995   18.579   7.3152 -1.522243 10.12453 
1 1 1  -14  -19   15 o   18.113   6.4591   4.6385   3.8551   4.6540   5.4438   4.6229   5.4601   19.036   7.4815   19.017   7.4868 0.1819611E-01 10.58423 
1 1 1  -14  -18    1 o   18.182   6.5185   4.3861   3.9313   4.5877   5.8908   4.2243   5.2789   19.800   7.7824   19.004   7.3964 0.7959290 10.73652 
1 1 1  -14  -18    2 f   16.441   6.2318   3.1207   3.6796   1.2166   5.1163   5.1607   5.2958   16.247   6.9056   19.986   7.4981 -3.739321 10.19355 
1 1 1  -14  -18    3 o   21.740   8.4694   5.9487   6.9268   1.4237   8.2725   16.564   12.671   19.638   8.5653   30.852   11.593 -11.21405 14.41425 
1 1 1  -14  -18    5 o   16.675   6.2928   3.2413   3.7415  -4.3739   5.4249   10.150   5.1670   13.232   6.2075   25.818   7.3246 -12.58569 9.601162 
1 1 1  -14  -18    6 o   45.091   4.2226   27.893   4.9144   21.874   7.0371   33.623   6.8661   38.095   7.3397   48.772   5.4860 -10.67720 9.163381 
1 1 1  -14  -18    7 o   14.958   6.0403   1.8301   3.6452  -1.4347   5.4121   4.5410   4.9316   14.820   6.6679   19.141   7.2244 -4.321380 9.831177 
1 1 1  -14  -18    8 o   62.211   5.2529   54.219   8.4543   0.0000   0.0000   54.219   8.4543  ?   ?    62.211   5.2529 0.000000 5.252906 
1 1 1  -14  -18    9 o   72.855   5.1104   74.063   9.6616   74.063   9.6616   0.0000   0.0000   72.855   5.1104  ?   ?  0.000000 5.110370 
1 1 1  -14  -18   10 o   47.943   4.1082   31.496   5.0939   21.383   6.9568   43.184   7.4791   37.524   7.3620   55.420   5.2294 -17.89602 9.030293 
1 1 1  -14  -18   11 o   22.680   7.8554   7.6372   5.6728   7.6372   5.6728   0.0000   0.0000   22.680   7.8554  ?   ?  0.000000 7.855358 
1 1 1  -14  -18   12 o   35.654   4.7227   17.855   4.2891   12.302   5.7678   24.724   6.4152   27.999   7.6643   41.116   6.1645 -13.11689 9.835814 
1 1 1  -14  -18   13 o   41.829   4.3108   24.287   4.6415   16.501   6.0969   35.020   7.1584   32.604   7.3376   49.314   5.6610 -16.70972 9.267516 
1 1 1  -14  -18   14 o   11.556   5.2671  -1.6026   3.5112   0.1851   4.9541  -3.4070   4.9772   15.065   6.5980   12.881   6.0111 2.184074 8.925607 
1 1 1  -14  -18   15 o   35.944   4.5562   18.215   4.1808   15.517   5.6407   21.503   6.2280   31.607   7.0166   37.720   6.5605 -6.113388 9.605901 
1 1 1  -14  -18   16 o   19.996   6.2575   6.0081   3.6307   3.5765   4.9462   8.8491   5.3464   17.750   7.0818   23.563   7.6195 -5.812786 10.40233 
1 1 1  -14  -17    1 o   40.313   4.6675   22.465   4.8230   15.822   6.9579   28.609   6.6914   31.947   8.2739   44.894   5.8461 -12.94707 10.13087 
1 1 1  -14  -17    3 o   27.969   5.7249   11.232   4.0407   7.9752   6.0868   13.798   5.4031   23.565   8.1384   30.520   6.9363 -6.955614 10.69322 
1 1 1  -14  -17    4 o   47.698   4.1165   30.927   5.0774   26.410   7.2803   35.205   7.0848   42.667   6.7591   50.170   5.4974 -7.503357 8.712475 
1 1 1  -14  -17    5 o   16.995   6.1446   3.5743   3.5017  -3.8990   5.3127   9.3150   4.6562   13.410   6.2420   25.101   6.8927 -11.69058 9.299000 
1 1 1  -14  -17    6 o   72.533   3.5006   70.388   6.6308   61.552   9.3256   79.423   9.4300   66.545   5.4132   76.143   4.7663 -9.598122 7.212503 
1 1 1  -14  -17    7 o   42.340   4.1759   24.441   4.5572   28.637   7.0865   21.482   5.9509   44.781   6.2282   38.778   6.0759 6.003235 8.701020 
1 1 1  -14  -17    8 o   53.324   3.8886   38.464   5.3777   27.640   7.5011   49.910   7.7139   43.608   6.8092   60.154   4.9545 -16.54574 8.420951 
1 1 1  -14  -17    9 o   33.342   4.6155   15.407   3.9110   17.324   6.1582   14.111   5.0632   34.149   7.1352   31.077   6.4499 3.072882 9.618350 
1 1 1  -14  -17   10 o   18.141   6.1717   4.4513   3.4970   8.3068   5.4557   1.7626   4.5560   23.713   7.6997   16.147   6.6644 7.566242 10.18325 
1 1 1  -14  -17   11 o   48.471   3.8034   31.848   4.7759   26.979   6.8533   36.446   6.6590   43.273   6.2451   51.182   5.0477 -7.908718 8.029965 
1 1 1  -14  -17   12 o   33.822   7.2854   17.251   6.2449   17.251   6.2449   0.0000   0.0000   33.822   7.2854  ?   ?  0.000000 7.285380 
1 1 1  -14  -17   13 o   30.564   4.8550   13.145   3.7456   6.8096   5.3065   19.436   5.2876   21.812   7.5951   36.854   5.6761 -15.04127 9.481784 
1 1 1  -14  -17   14 o   41.590   4.0034   23.694   4.2945   19.381   5.9179   28.492   6.2417   36.242   6.4910   44.799   5.4471 -8.556904 8.473718 
1 1 1  -14  -17   15 o   24.987   6.1105   9.2906   3.9542   9.2150   5.4605   9.3741   5.7336   24.412   7.6796   24.575   7.8847 -0.1627979 11.00659 
1 1 1  -14  -17   17 o   19.277   5.9846   5.4801   3.3284   3.2723   4.3110   8.7385   5.2372   16.997   6.6648   23.595   7.5320 -6.598860 10.05734 
1 1 1  -14  -17   18 o   16.731   5.9859   3.7824   3.3135   2.9625   4.3744   4.8862   5.0754   16.662   6.6560   19.137   7.3034 -2.474628 9.881367 
1 1 1  -14  -17   19 o   16.017   6.5019   2.4725   4.2477   2.4725   4.2477   0.0000   0.0000   16.017   6.5019  ?   ?  0.000000 6.501882 
1 1 1  -14  -16    1 o   24.997   8.1803   9.0848   6.1537   0.0000   0.0000   9.0848   6.1537  ?   ?    24.997   8.1803 0.000000 8.180347 
1 1 1  -14  -16    2 o   36.404   4.6441   18.195   4.3146   18.346   6.6553   18.086   5.6668   35.307   7.4520   35.588   6.3293 -0.2813683 9.777113 
1 1 1  -14  -16    3 o   36.372   4.3398   18.040   4.0408   16.389   6.1393   19.302   5.3673   33.463   7.2359   37.089   5.7256 -3.626648 9.227230 
1 1 1  -14  -16    4 o   16.210   5.8913   3.1085   3.2249  -2.2287   5.1645   6.5198   4.1289   14.228   6.4470   21.488   6.6646 -7.260466 9.272573 
1 1 1  -14  -16    5 o   53.137   3.8246   37.921   5.2718   33.430   7.5767   42.134   7.3398   48.858   6.0688   55.431   5.1284 -6.572807 7.945540 
1 1 1  -14  -16    6 o   62.098   3.5121   51.514   5.6722   48.626   8.3955   53.939   7.6938   59.381   5.4755   62.989   4.7112 -3.608364 7.223388 
1 1 1  -14  -16    7 o   28.277   5.2781   11.226   3.7544   10.300   5.6044   11.980   5.0567   26.446   7.6681   28.678   6.8466 -2.231962 10.27986 
1 1 1  -14  -16    8 o   16.411   5.8535   3.3088   3.1663   0.0096   4.8174   5.8180   4.2012   15.210   6.5855   20.541   6.7609 -5.331451 9.438132 
1 1 1  -14  -16    9 o   33.279   4.7449   15.288   4.0070   8.5190   5.8275   21.359   5.5186   24.317   7.9607   39.081   5.5643 -14.76367 9.712600 
1 1 1  -14  -16   10 o   36.183   4.4926   17.952   4.1538   13.170   6.0093   22.329   5.7482   29.673   7.6913   39.886   5.6789 -10.21255 9.560667 
1 1 1  -14  -16   11 o   23.243   5.7169   7.7611   3.4461  -0.4060   4.9618   15.372   4.7899   15.052   6.5974   32.898   5.7865 -17.84563 8.775536 
1 1 1  -14  -16   12 o   15.692   5.7348   2.9233   3.0619   1.0891   4.6203   4.3596   4.0887   15.707   6.6131   18.495   6.6459 -2.788261 9.375547 
1 1 1  -14  -16   13 o   14.194   5.6495   1.7043   3.1408   1.9686   4.8617   1.5150   4.1148   16.736   6.8933   15.369   6.3373 1.367289 9.363726 
1 1 1  -14  -16   15 o   51.584   3.5664   35.930   4.7749   21.861   6.3867   53.760   7.1900   38.639   6.5642   62.616   4.4255 -23.97701 7.916649 
1 1 1  -14  -16   16 o   34.889   4.2945   16.830   3.8303   15.079   5.3247   18.709   5.5139   31.842   6.6192   35.867   6.1055 -4.024336 9.005030 
1 1 1  -14  -16   17 o   11.283   4.9747  -0.4740   2.8591   0.0883   3.9691  -1.0804   4.1221   13.713   5.9575   13.054   5.8505 0.6591396 8.349837 
1 1 1  -14  -16   18 o   15.704   5.7382   3.1064   3.0655   2.2579   4.0469   4.2488   4.6956   15.741   6.3615   18.409   7.0250 -2.668571 9.477337 
1 1 1  -14  -16   19 o   21.570   5.5203   6.9038   3.1226   7.4515   4.5191   6.4034   4.3196   22.022   6.9931   20.657   6.8582 1.364613 9.794827 
1 1 1  -14  -15    1 o   71.754   3.4736   68.354   6.5092   69.532   9.5687   67.339   8.8804   71.501   5.1591   70.521   4.8515 0.9798203 7.081916 
1 1 1  -14  -15    2 o   10.155   4.7410  -2.7974   3.1013  -0.6890   4.8062  -4.3016   4.0595   14.787   6.4869   11.207   5.2920 3.580332 8.371738 
1 1 1  -14  -15    3 o   42.793   4.1839   24.677   4.6159   24.547   6.9871   24.779   6.1488   41.742   6.6313   42.334   5.7072 -0.5915337 8.749070 
1 1 1  -14  -15    4 f   18.754   6.0015   4.7490   3.3235   0.6494   5.2358   7.5158   4.3012   16.439   6.9865   23.047   6.7277 -6.607655 9.699170 
1 1 1  -14  -15    5 o   41.014   4.0368   22.629   4.2677   19.717   6.1222   25.381   5.9523   37.393   6.5056   42.979   5.4240 -5.585674 8.470043 
1 1 1  -14  -15    6 o   31.624   4.8298   13.731   3.8622   16.228   6.1749   12.127   4.9500   33.560   7.2568   29.118   6.6547 4.441578 9.846183 
1 1 1  -14  -15    7 o   25.498   5.3342   9.1085   3.4379   9.6956   5.3225   8.6882   4.5033   25.945   7.4583   24.648   6.7826 1.296455 10.08116 
1 1 1  -14  -15    8 o   46.851   3.8831   29.432   4.7083   27.476   7.0363   31.018   6.3358   44.355   6.2476   47.636   5.1763 -3.281197 8.113327 
1 1 1  -14  -15    9 o   17.944   5.8721   4.2932   3.1709   2.2887   5.2001   5.4796   4.0007   17.714   7.1929   20.121   6.5964 -2.407475 9.759582 
1 1 1  -14  -15   10 o   24.371   5.4050   8.3738   3.3500   5.1297   5.0252   10.969   4.4942   20.335   7.3596   27.682   6.3516 -7.347147 9.721429 
1 1 1  -14  -15   11 o   9.9160   4.5725  -1.9998   2.7517   1.3464   4.5307  -3.9556   3.4638   15.964   6.6219   10.196   4.8364 5.768192 8.200014 
1 1 1  -14  -15   12 o   25.436   5.1423   9.0971   3.2984   11.030   5.0506   7.6598   4.3555   27.465   7.0162   23.080   6.7794 4.384829 9.756392 
1 1 1  -14  -15   14 o   27.946   4.9821   10.946   3.5027   12.683   5.3358   9.6316   4.6431   29.298   7.0576   25.602   6.8215 3.695822 9.815413 
1 1 1  -14  -15   15 o   33.254   4.1796   15.156   3.5496   16.432   5.2739   14.099   4.7994   33.759   6.2110   31.266   6.0969 2.492950 8.703354 
1 1 1  -14  -15   16 o   20.390   5.6598   5.9942   3.1205   0.7426   4.7051   10.118   4.1694   15.459   6.5978   26.291   6.1772 -10.83162 9.038236 
1 1 1  -14  -15   17 o   31.844   4.3051   14.028   3.4884   9.5732   5.0609   18.060   4.8148   25.156   7.2847   35.713   5.3253 -10.55653 9.023618 
1 1 1  -14  -15   18 o   19.892   5.6566   5.7516   3.0779   4.6266   4.5557   6.6963   4.1748   18.908   6.9817   21.328   6.7158 -2.420403 9.687422 
1 1 1  -14  -15   20 o   40.981   4.4600   23.493   4.6961   29.316   5.7940   12.342   8.0178   45.482   4.9584   27.005   9.3397 18.47702 10.57429 
1 1 1  -14  -14    1 o   22.377   5.9925   7.0404   3.5719   4.8495   5.4382   8.7026   4.7369   20.542   7.6194   24.770   7.0082 -4.227551 10.35230 
1 1 1  -14  -14    2 o   38.233   4.5262   19.771   4.4315   13.673   6.4129   25.345   6.1309   30.738   7.9347   42.998   5.5923 -12.25983 9.707324 
1 1 1  -14  -14    3 o   47.757   4.0477   30.514   5.0007   28.777   7.2127   32.121   6.9394   45.636   6.2135   48.500   5.5805 -2.864342 8.351629 
1 1 1  -14  -14    4 f   94.929   3.2598  119.007   8.0814  117.323   11.497  120.652   11.362   93.569   4.7204   95.065   4.5764 -1.495766 6.574583 
1 1 1  -14  -14    5 o   73.272   3.3683   70.953   6.4453   57.631   8.7571   86.700   9.5206   65.319   5.1760   80.480   4.5485 -15.16056 6.890573 
1 1 1  -14  -14    6 f   31.592   4.9496   13.670   3.9496   16.117   5.7940   11.545   5.3980   33.764   6.8061   28.410   7.2512 5.353943 9.945025 
1 1 1  -14  -14    7 o   38.690   4.1383   20.126   4.1165   20.404   5.9825   19.875   5.6731   38.308   6.1911   37.891   5.9274 0.4170952 8.571131 
1 1 1  -14  -14    8 o   19.858   5.9022   5.4412   3.2851   3.2810   4.8514   7.2705   4.4645   18.376   7.1077   22.831   6.9021 -4.454746 9.907466 
1 1 1  -14  -14    9 o   29.071   4.9588   11.639   3.6296   12.018   5.5308   11.352   4.8103   28.909   7.3188   28.243   6.6346 0.6659603 9.878388 
1 1 1  -14  -14   10 o   39.096   4.1944   20.599   4.2155   18.619   6.1903   22.312   5.7566   36.263   6.7860   40.228   5.6341 -3.965187 8.820043 
1 1 1  -14  -14   11 o   35.590   4.1796   17.119   3.8107   15.987   5.8924   17.933   4.9962   33.434   6.9742   36.018   5.4848 -2.584049 8.872584 
1 1 1  -14  -14   13 o   16.216   5.6381   3.2916   2.9237   1.6669   4.7378   4.2908   3.7155   16.562   6.8112   18.316   6.3566 -1.754683 9.316591 
1 1 1  -14  -14   14 o   53.268   3.3812   37.863   4.6793   43.124   7.3407   34.263   6.0730   56.143   5.0611   50.164   4.6901 5.979015 6.900134 
1 1 1  -14  -14   15 o   13.573   5.3672   1.5432   2.8177   2.3325   4.6316   1.0793   3.5503   16.931   6.8185   14.208   5.8751 2.722534 9.000473 
1 1 1  -14  -14   16 o   25.636   4.7794   9.2040   3.0820   11.132   4.8446   7.8931   3.9947   27.520   6.7842   23.307   6.3777 4.212385 9.311253 
1 1 1  -14  -14   17 o   29.020   4.5493   11.703   3.3344   7.7770   4.9065   15.072   4.5453   23.058   7.2829   32.587   5.5394 -9.528757 9.150118 
1 1 1  -14  -14   18 o   64.348   4.5554   56.851   7.6057   56.851   7.6057   0.0000   0.0000   64.348   4.5554  ?   ?  0.000000 4.555364 
1 1 1  -14  -14   19 o   36.139   3.5871   17.744   3.3407   12.007   4.7715   23.259   4.6787   28.382   6.5676   41.026   4.4376 -12.64385 7.926270 
1 1 1  -14  -14   20 o   25.574   4.6753   9.2808   3.0075   7.6537   4.1975   10.997   4.3112   22.558   6.6636   27.173   6.2109 -4.614189 9.109266 
1 1 1  -14  -13    1 o   15.942   5.9987   2.6074   3.3945  -1.1525   4.9528   5.9382   4.6616   14.821   6.5406   21.300   7.1262 -6.479031 9.672724 
1 1 1  -14  -13    2 o   12.979   5.4892   0.2714   3.2063   0.0152   4.8381   0.4721   4.2815   15.517   6.6581   15.025   6.3482 0.4918671 9.199432 
1 1 1  -14  -13    3 o   82.566   3.2620   89.848   7.0336   87.477   10.022   92.151   9.8740   80.913   4.7637   83.130   4.5657 -2.216682 6.598413 
1 1 1  -14  -13    4 o   20.768   5.9794   5.9455   3.4186   2.5517   5.0109   8.9004   4.6758   17.967   7.1407   25.180   6.9040 -7.213831 9.932532 
1 1 1  -14  -13    5 o   18.395   6.1479   4.3449   3.4695   6.8506   5.1707   2.2928   4.6793   22.727   7.5015   17.298   6.8924 5.429331 10.18713 
1 1 1  -14  -13    6 f   81.595   3.2305   87.736   6.8837   79.989   9.5780   96.012   9.9002   77.360   4.7641   84.888   4.4817 -7.528961 6.540824 
1 1 1  -14  -13    7 o   55.510   3.5137   40.842   5.0673   33.067   6.9705   49.555   7.3795   49.373   5.4996   60.835   4.6808 -11.46256 7.221895 
1 1 1  -14  -13    8 o   74.966   3.2092   74.090   6.2827   76.778   9.1495   71.692   8.6424   75.785   4.6454   73.261   4.5396 2.523964 6.495183 
1 1 1  -14  -13    9 o   37.010   4.3450   18.449   4.1196   20.515   6.0621   16.676   5.6156   38.474   6.2477   34.539   6.4633 3.935299 8.989311 
1 1 1  -14  -13   10 o   42.349   3.8475   23.958   4.2088   22.579   6.1831   25.149   5.7453   40.444   6.0390   43.003   5.2230 -2.558640 7.984338 
1 1 1  -14  -13   12 o   53.113   3.4569   37.494   4.7689   32.264   6.6864   42.909   6.8036   48.649   5.3514   56.446   4.6570 -7.797268 7.094004 
1 1 1  -14  -13   13 f   23.962   5.5143   8.0679   3.3791   7.2179   4.9350   8.8182   4.6365   22.855   7.3131   24.871   6.8975 -2.015543 10.05267 
1 1 1  -14  -13   14 o   54.408   3.2798   39.343   4.6384   43.934   7.1103   35.941   6.1200   56.943   4.8268   51.558   4.5934 5.385700 6.663125 
1 1 1  -14  -13   15 o   11.297   4.8096   0.1230   2.4891   0.7569   4.2464  -0.2089   3.0723   15.053   6.3389   12.148   5.2595 2.904464 8.236735 
1 1 1  -14  -13   16 o   67.623   3.0588   60.621   5.4019   61.089   8.0661   60.241   7.2739   67.092   4.6320   66.853   4.1875 0.2390060 6.244176 
1 1 1  -14  -13   17 o   29.549   4.4022   12.028   3.2934   10.536   4.9169   13.242   4.4353   26.762   6.9672   30.511   5.7779 -3.749201 9.051295 
1 1 1  -14  -13   18 o   58.847   4.5255   47.317   6.9014   47.317   6.9014   0.0000   0.0000   58.847   4.5255  ?   ?  0.000000 4.525485 
1 1 1  -14  -13   19 o   36.833   3.5366   18.360   3.3601   15.045   4.8507   21.418   4.6589   32.279   5.9744   39.345   4.6223 -7.066559 7.553743 
1 1 1  -14  -13   20 o   42.670   4.9476   25.447   5.4110   25.447   5.4110   0.0000   0.0000   42.670   4.9476  ?   ?  0.000000 4.947607 
1 1 1  -14  -13   21 o   25.064   4.4717   8.8636   2.8196   3.6749   3.9317   14.357   4.0457   17.266   6.4640   31.773   5.0444 -14.50622 8.199346 
1 1 1  -14  -12    1 o   69.470   3.4306   63.550   6.2238   57.919   8.6712   69.533   8.9385   65.807   5.0851   72.237   4.7649 -6.430183 6.968698 
1 1 1  -14  -12    2 f   75.798   3.3848   75.614   6.7001   65.737   9.1481   87.043   9.8404   70.173   5.0252   80.907   4.6772 -10.73431 6.865059 
1 1 1  -14  -12    3 o   42.931   4.0862   24.550   4.5260   21.454   6.4866   27.487   6.3180   39.495   6.5162   45.116   5.4745 -5.620544 8.510665 
1 1 1  -14  -12    4 o   65.835   3.4802   57.210   5.9622   61.886   8.7691   53.190   8.1307   68.111   4.9641   63.117   4.9730 4.994431 7.026631 
1 1 1  -14  -12    5 o   67.299   3.4151   59.754   5.9826   64.401   8.6923   55.572   8.2466   69.529   4.8168   64.532   4.9306 4.996735 6.892948 
1 1 1  -14  -12    6 o   22.211   5.7674   6.8315   3.3751   5.6789   4.9835   7.8080   4.5872   21.339   7.3643   23.810   6.9470 -2.470739 10.12392 
1 1 1  -14  -12    7 o   23.900   5.8263   7.9344   3.6036   4.8164   5.1616   10.899   5.0334   20.507   7.4532   27.886   6.9393 -7.379156 10.18353 
1 1 1  -14  -12    8 o   89.331   3.1966  104.986   7.4575  103.486   10.538  106.491   10.555   88.227   4.5896   89.522   4.5293 -1.295479 6.448181 
1 1 1  -14  -12    9 o   37.007   4.3740   18.390   4.1455   18.851   6.0321   17.978   5.7067   36.898   6.4973   36.076   6.2858 0.8223152 9.040211 
1 1 1  -14  -12   11 f   41.414   3.8618   22.890   4.1285   18.197   5.7850   27.760   5.8937   36.193   6.3521   45.316   5.0669 -9.123100 8.125432 
1 1 1  -14  -12   12 o   46.052   3.6758   28.233   4.3838   21.519   6.0617   35.595   6.3475   39.474   6.0750   51.427   4.7810 -11.95243 7.730677 
1 1 1  -14  -12   13 o  106.907   3.0664  150.730   8.5611  143.197   11.864  158.915   12.366  103.668   4.3822  109.232   4.3351 -5.564789 6.164106 
1 1 1  -14  -12   14 o  107.842   3.0510  153.499   8.5928  158.124   12.370  149.188   11.945  108.856   4.3515  105.748   4.3252 3.107231 6.135397 
1 1 1  -14  -12   15 o   19.596   5.3886   5.3627   2.8436   6.8767   4.5529   4.3943   3.6410   22.270   7.0134   18.464   6.2974 3.805983 9.425787 
1 1 1  -14  -12   16 o   37.209   3.6803   18.588   3.5293   19.888   5.5257   17.693   4.5868   37.782   5.7843   35.870   5.0352 1.912354 7.668905 
1 1 1  -14  -12   17 o   30.076   4.0327   12.310   3.0877   10.795   4.7988   13.380   4.0335   27.280   6.7683   31.006   5.1630 -3.725626 8.512673 
1 1 1  -14  -12   18 o   75.567   4.2325   77.159   8.3191   77.159   8.3191   0.0000   0.0000   75.567   4.2325  ?   ?  0.000000 4.232517 
1 1 1  -14  -12   19 o   45.377   3.1950   27.561   3.7620   23.637   5.3849   31.301   5.2580   41.222   5.1118   47.940   4.2437 -6.718204 6.643756 
1 1 1  -14  -12   20 o   18.130   4.9869   4.6769   2.4350   6.6785   4.1784   3.6476   2.9964   21.443   6.7133   16.614   5.7117 4.828611 8.814304 
1 1 1  -14  -12   21 o   34.472   3.4979   16.127   3.1053   12.316   4.5278   19.511   4.2669   28.943   6.1784   37.542   4.4379 -8.599182 7.607101 
1 1 1  -14  -11    1 o   31.369   5.2881   13.396   4.1779   12.515   6.1868   14.135   5.6647   29.890   7.8316   31.865   6.9987 -1.974628 10.50310 
1 1 1  -14  -11    2 o  114.770   3.2717  173.031   9.8060  189.701   14.567  159.216   13.261  119.804   4.6558  109.765   4.6260 10.03903 6.563280 
1 1 1  -14  -11    3 o   77.543   3.3788   79.012   6.8423   78.893   9.8478   79.122   9.5138   77.064   4.9189   77.222   4.7405 -0.1586227 6.831381 
1 1 1  -14  -11    4 o   64.375   3.4563   54.624   5.7894   59.003   8.5179   50.864   7.8927   66.599   4.9325   61.810   4.9306 4.789227 6.974281 
1 1 1  -14  -11    5 o   36.941   4.3521   18.247   4.1179   19.720   6.0639   16.985   5.6099   37.963   6.3400   35.171   6.3410 2.792202 8.966830 
1 1 1  -14  -11    6 f   96.782   3.1721  123.002   8.0174  121.561   11.463  124.382   11.218   95.921   4.5761   97.064   4.4254 -1.143211 6.365850 
1 1 1  -14  -11    7 o   40.005   4.1449   21.324   4.2675   16.567   6.0706   25.971   6.0003   34.557   6.9672   43.930   5.3401 -9.372307 8.778247 
1 1 1  -14  -11    8 o  114.809   3.2497  173.207   9.7436  163.318   13.491  183.992   14.088  111.116   4.6490  117.964   4.5729 -6.847931 6.521115 
1 1 1  -14  -11   10 o   51.885   3.5284   35.608   4.7525   33.017   6.7051   38.225   6.7372   49.558   5.2613   53.463   4.8791 -3.905045 7.175398 
1 1 1  -14  -11   11 o  101.467   3.0900  135.386   8.1878  141.110   11.809  130.087   11.362  103.224   4.3807   99.107   4.3901 4.116653 6.201915 
1 1 1  -14  -11   12 f   84.962   3.0571   94.983   6.7831   93.729   9.5565   96.256   9.6295   83.957   4.3737   85.093   4.3478 -1.136230 6.167081 
1 1 1  -14  -11   13 f   11.644   5.0360  -0.2682   2.8110  -0.4213   4.2270  -0.1469   3.7639   14.177   6.1537   13.602   5.8553 0.5753880 8.494232 
1 1 1  -14  -11   14 o  104.784   3.0356  144.710   8.3067  138.902   11.540  150.957   11.967  102.173   4.3248  106.525   4.3016 -4.352150 6.099848 
1 1 1  -14  -11   15 o   16.575   5.5495   3.5296   2.8270   5.9881   4.3038   1.6638   3.7494   21.073   6.8385   15.288   6.1427 5.784108 9.192262 
1 1 1  -14  -11   16 o   34.249   3.8140   15.772   3.3534   14.528   4.9029   16.866   4.5968   32.172   6.0578   35.027   5.1817 -2.854603 7.971628 
1 1 1  -14  -11   17 o   62.405   4.4253   52.461   7.1653   52.461   7.1653   0.0000   0.0000   62.405   4.4253  ?   ?  0.000000 4.425315 
1 1 1  -14  -11   18 o   27.249   4.2526   10.184   2.9274   7.9575   4.3844   11.975   3.9323   23.529   6.7707   29.236   5.3474 -5.706453 8.627709 
1 1 1  -14  -11   19 o   28.254   4.0484   10.926   2.9017   8.1009   4.4034   13.094   3.8578   23.606   6.7832   30.647   4.9920 -7.040565 8.422074 
1 1 1  -14  -11   20 o   28.856   4.0768   11.435   2.9866   6.1668   4.1655   17.009   4.2845   20.840   6.7241   34.999   4.8152 -14.15824 8.270403 
1 1 1  -14  -11   21 f   35.010   3.3773   16.561   3.0495   15.754   4.5066   17.242   4.1418   33.321   5.3607   35.238   4.6115 -1.916862 7.071274 
1 1 1  -14  -10    1 o   50.482   5.5673   34.173   7.2176   0.0000   0.0000   34.173   7.2176  ?   ?    50.482   5.5673 0.000000 5.567273 
1 1 1  -14  -10    2 o  108.084   3.2483  153.314   9.1687  151.387   13.093  155.168   12.843  107.113   4.6807  108.477   4.5336 -1.364250 6.516356 
1 1 1  -14  -10    3 o   90.273   3.2419  106.940   7.6427  103.215   10.803  110.672   10.814   88.324   4.7004   91.620   4.5196 -3.295677 6.520744 
1 1 1  -14  -10    4 o   42.834   4.0921   24.362   4.5218   18.680   6.4896   29.724   6.3040   36.823   7.0045   47.133   5.2086 -10.31001 8.728818 
1 1 1  -14  -10    5 o   25.148   5.6405   8.7070   3.6131   8.6843   5.3296   8.7263   4.9150   25.261   7.5198   25.208   7.1410 0.5342102E-01 10.37025 
1 1 1  -14  -10    6 o   90.533   3.2117  107.560   7.5934  111.138   10.960  104.257   10.531   91.791   4.5720   88.794   4.5566 2.996689 6.454906 
1 1 1  -14  -10    7 o   74.211   3.3720   72.322   6.5350   65.344   8.9941   80.127   9.5115   70.144   4.9415   77.766   4.7056 -7.621880 6.823522 
1 1 1  -14  -10    9 o   91.746   3.1199  110.497   7.4753  106.598   10.548  114.431   10.595   89.743   4.5153   93.131   4.3563 -3.387367 6.274118 
1 1 1  -14  -10   10 o   55.341   3.4485   40.418   4.9592   34.992   6.9956   45.900   7.0313   51.088   5.3215   58.753   4.6199 -7.664951 7.047114 
1 1 1  -14  -10   11 o   97.951   3.0906  126.023   7.9057  127.474   11.160  124.561   11.201   98.229   4.3502   97.083   4.4180 1.146400 6.200262 
1 1 1  -14  -10   12 o   32.284   4.3773   14.028   3.5954   21.098   5.5854   9.0262   4.6982   39.415   5.5823   25.454   6.8964 13.96127 8.872565 
1 1 1  -14  -10   13 o   67.174   3.1217   59.360   5.4763   52.590   7.6822   66.355   7.8087   62.760   4.7218   70.676   4.2505 -7.916134 6.353058 
1 1 1  -14  -10   14 o  104.795   2.9629  144.507   8.1087  140.795   11.347  148.381   11.592  103.036   4.2170  105.784   4.1960 -2.747574 5.948894 
1 1 1  -14  -10   15 o   64.540   3.0335   54.889   5.1129   51.106   7.1673   58.810   7.2959   61.797   4.4713   66.395   4.2298 -4.597183 6.154984 
1 1 1  -14  -10   16 o   31.217   4.0994   13.170   3.2612   21.330   5.1220   7.6069   4.2293   39.561   5.0746   23.255   6.6368 16.30561 8.354578 
1 1 1  -14  -10   17 o   38.392   3.5454   19.702   3.5144   22.896   5.3695   17.309   4.6484   40.924   5.1374   35.496   5.1662 5.428284 7.285775 
1 1 1  -14  -10   18 o   59.220   4.3356   47.225   6.6587   47.225   6.6587   0.0000   0.0000   59.220   4.3356  ?   ?  0.000000 4.335630 
1 1 1  -14  -10   19 o   11.770   4.7517   0.9124   2.2553   0.1895   3.5779   1.3890   2.9052   13.421   5.7412   13.546   5.4197 -0.1255512 7.895223 
1 1 1  -14  -10   20 o   15.706   4.9216   3.3602   2.2451  -0.4536   3.3838   6.3594   3.0008   12.446   5.4518   21.108   5.4166 -8.662959 7.685130 
1 1 1  -14  -10   21 o   32.137   3.5076   13.986   2.8960   11.719   4.1912   16.057   4.0063   28.517   5.8247   34.039   4.6267 -5.521923 7.438690 
1 1 1  -14   -9    1 o   15.644   6.8502  -1.0969   5.3375  -1.0969   5.3375   0.0000   0.0000   15.644   6.8502  ?   ?  0.000000 6.850161 
1 1 1  -14   -9    2 o   74.423   3.3577   72.680   6.5260   77.634   9.5497   68.340   8.9389   76.576   4.7995   71.829   4.7928 4.746788 6.782813 
1 1 1  -14   -9    3 o   18.667   6.3944   4.2593   3.7543   4.6996   5.5413   3.8857   5.1043   20.895   7.7029   19.609   7.3603 1.286495 10.65403 
1 1 1  -14   -9    4 o   48.429   3.8839   31.020   4.8708   33.856   7.1509   28.565   6.6527   50.293   5.5362   46.125   5.6404 4.168751 7.903408 
1 1 1  -14   -9    5 o   67.411   3.4158   59.791   5.9937   64.939   8.7687   55.277   8.2115   70.003   4.8260   64.542   4.9085 5.460724 6.883564 
1 1 1  -14   -9    6 o  114.545   3.2280  172.120   9.6561  163.426   13.381  181.568   13.949  111.350   4.6014  117.380   4.5504 -6.030006 6.471382 
1 1 1  -14   -9    8 o  117.550   3.1189  181.247   9.5746  178.014   13.488  184.532   13.594  116.228   4.4435  118.347   4.3984 -2.119446 6.252281 
1 1 1  -14   -9    9 o  100.945   3.1124  133.678   8.2050  132.628   11.629  134.718   11.578  100.307   4.4394  101.106   4.3850 -0.7989731 6.239934 
1 1 1  -14   -9   10 o   91.449   3.1201  109.746   7.4515  110.641   10.561  108.858   10.515   91.593   4.4153   90.849   4.4319 0.7443771 6.255898 
1 1 1  -14   -9   11 o   44.854   3.7825   26.661   4.3894   30.099   6.4182   23.641   6.0163   47.370   5.2780   41.825   5.6530 5.544724 7.733908 
1 1 1  -14   -9   12 o   40.750   3.8345   22.061   4.0327   21.563   5.7280   22.549   5.6786   39.887   5.6574   40.854   5.4589 -0.9670334 7.861659 
1 1 1  -14   -9   13 o   17.189   5.7310   3.7426   3.0152   5.9409   4.3971   1.7915   4.1426   21.280   6.9125   16.140   6.4667 5.139503 9.465798 
1 1 1  -14   -9   14 o   17.572   5.5224   4.0899   2.8245   3.5435   4.1690   4.5534   3.8401   18.067   6.6773   19.022   6.4673 -0.9542503 9.295815 
1 1 1  -14   -9   15 o   73.257   2.9686   70.613   5.6792   78.441   8.4117   64.056   7.6988   76.806   4.2097   69.366   4.2707 7.439941 5.996743 
1 1 1  -14   -9   16 o   46.159   3.3300   28.272   3.9872   31.855   5.9233   25.303   5.3917   48.637   4.7230   43.260   4.8564 5.376877 6.774342 
1 1 1  -14   -9   17 f   34.182   3.9360   15.717   3.4494   14.082   4.8479   17.395   4.9091   31.709   6.0756   35.533   5.4653 -3.824583 8.172030 
1 1 1  -14   -9   18 o   36.102   3.5582   17.450   3.3111   13.093   4.5298   22.449   4.8518   30.539   5.8933   40.667   4.6521 -10.12770 7.508204 
1 1 1  -14   -9   19 o   36.445   3.3998   17.780   3.1985   15.570   4.4541   20.133   4.5959   33.509   5.2633   38.404   4.6793 -4.895016 7.042603 
1 1 1  -14   -9   20 o   11.266   4.5779   0.7719   2.1082   2.9670   3.2880  -0.7606   2.7473   16.064   5.9314   10.922   4.8428 5.142307 7.657280 
1 1 1  -14   -9   21 o   20.428   4.6776   5.8927   2.4417   4.4466   3.5916   7.1354   3.3294   18.257   6.2544   22.262   5.7017 -4.004803 8.463229 
1 1 1  -14   -9   23 o   18.169   5.1877   4.7322   2.5833   4.7319   3.2565   4.7329   4.2429   18.316   5.9488   18.835   6.7699 -0.5195885 9.012182 
1 1 1  -14   -8    1 o   14.707   5.9922   1.1135   3.6244  -2.3715   5.2929   4.1903   4.9733   14.744   6.6171   19.811   7.2983 -5.067560 9.851447 
1 1 1  -14   -8    2 o   71.336   4.8343   67.354   8.9528   0.0000   0.0000   67.354   8.9528  ?   ?    71.336   4.8343 0.000000 4.834257 
1 1 1  -14   -8    3 o   82.490   3.3219   89.233   7.1563   93.754   10.317   85.042   9.9349   84.243   4.7083   80.210   4.7643 4.033546 6.698194 
1 1 1  -14   -8    4 o   33.073   4.9447   14.727   4.1397   15.748   5.9946   13.797   5.7236   33.803   7.0201   31.590   7.1095 2.212868 9.991338 
1 1 1  -14   -8    5 o   95.739   3.1843  120.166   7.9615  118.839   11.308  121.471   11.211   95.010   4.5576   96.072   4.4683 -1.061890 6.382638 
1 1 1  -14   -8    7 o  164.641   3.3831  355.634   14.546  380.371   21.506  334.773   19.749  169.848   4.8484  159.375   4.7450 10.47267 6.783973 
1 1 1  -14   -8    8 o   26.835   5.4880   9.8635   3.7164   8.2842   5.4696   11.218   5.0651   24.857   7.6644   28.464   6.8883 -3.606766 10.30491 
1 1 1  -14   -8    9 o  143.971   4.5931  273.229   17.269  273.229   17.269   0.0000   0.0000  143.971   4.5931  ?   ?  0.000000 4.593053 
1 1 1  -14   -8   10 o   76.370   3.1525   76.511   6.2873   75.463   8.9076   77.552   8.8756   75.525   4.5373   76.584   4.4571 -1.058502 6.360200 
1 1 1  -14   -8   11 f   38.055   4.0326   19.270   3.9465   14.152   5.5754   24.409   5.5871   31.964   6.8827   42.667   5.1162 -10.70325 8.575906 
1 1 1  -14   -8   12 o   49.605   3.4520   32.490   4.4440   28.616   6.1470   36.733   6.4321   46.203   5.1839   52.515   4.7411 -6.312248 7.025042 
1 1 1  -14   -8   13 o   34.183   4.0426   15.612   3.5389   10.725   4.9474   20.732   5.0642   27.742   6.8658   39.243   5.0592 -11.50046 8.528509 
1 1 1  -14   -8   14 o   90.135   2.9571  106.695   6.9608  106.605   9.8889  106.783   9.7997   89.832   4.2152   89.917   4.1733 -0.8518219E-01 5.931646 
1 1 1  -14   -8   15 f   63.645   3.0562   53.269   5.0797   63.912   7.7658   45.310   6.7157   69.344   4.3096   58.308   4.4438 11.03593 6.190289 
1 1 1  -14   -8   16 o   67.695   2.9925   60.322   5.2903   71.316   7.8576   51.206   7.1549   73.231   4.1254   61.919   4.4545 11.31271 6.071397 
1 1 1  -14   -8   17 o   24.754   4.8145   8.4575   3.0003   8.8106   4.4442   8.1618   4.0671   24.962   6.6840   24.065   6.3712 0.8969650 9.234079 
1 1 1  -14   -8   18 o  108.888   2.9056  156.372   8.2624  164.350   11.875  148.886   11.503  111.089   4.0933  105.696   4.1675 5.393288 5.841502 
1 1 1  -14   -8   19 o   49.678   3.0452   32.746   3.9316   30.824   5.4946   34.762   5.6281   47.759   4.4569   50.804   4.2819 -3.045483 6.180503 
1 1 1  -14   -8   20 o   70.311   2.7977   65.341   5.1371   69.868   7.3603   61.041   7.1733   72.189   3.9189   67.380   4.0960 4.809166 5.668748 
1 1 1  -14   -8   21 o   56.859   2.8415   42.847   4.2193   38.032   5.7480   48.472   6.2130   52.965   4.1898   59.928   3.9928 -6.962513 5.787655 
1 1 1  -14   -8   23 o   25.159   3.7499   8.7131   2.3885   9.8682   3.7378   7.9160   3.1051   26.064   5.6539   23.452   5.2058 2.612028 7.685533 
1 1 1  -14   -7    1 o  240.908   3.9905  762.196   25.106  762.967   35.456  761.420   35.555  240.339   5.6490  240.085   5.6707 0.2544098 8.004259 
1 1 1  -14   -7    2 o  141.312   4.6630  262.784   17.208  262.784   17.208   0.0000   0.0000  141.312   4.6630  ?   ?  0.000000 4.662995 
1 1 1  -14   -7    3 o   50.533   3.7206   33.687   4.8754   30.101   6.9427   37.177   6.8480   47.404   5.7240   52.889   5.0180 -5.485165 7.612148 
1 1 1  -14   -7    4 o  100.503   3.1914  132.375   8.3764  137.341   11.964  127.601   11.731  102.189   4.4831   98.486   4.5612 3.702446 6.395552 
1 1 1  -14   -7    7 o  181.610   3.4656  432.653   16.437  420.037   22.633  446.731   23.909  178.549   4.8540  184.095   4.9731 -5.545273 6.949304 
1 1 1  -14   -7    8 o   89.285   3.1473  104.504   7.3385   92.440   9.8787  119.359   10.962   83.676   4.5376   95.240   4.4073 -11.56408 6.325711 
1 1 1  -14   -7    9 o  150.364   3.2285  296.509   12.677  296.224   17.858  296.798   18.000  149.969   4.5596  150.105   4.5919 -0.1361694 6.471161 
1 1 1  -14   -7   10 o   51.993   3.5830   35.665   4.8354   31.780   6.7028   39.880   6.9823   48.744   5.3537   54.754   4.9360 -6.010681 7.281924 
1 1 1  -14   -7   11 o   58.196   3.2903   44.586   4.9801   44.778   7.1621   44.406   6.9294   58.064   4.7652   57.849   4.6254 0.2154770 6.640945 
1 1 1  -14   -7   12 f   74.952   3.0888   73.701   6.0460   77.571   8.7833   70.216   8.3351   76.585   4.4102   72.854   4.4015 3.731476 6.230829 
1 1 1  -14   -7   13 o  105.466   3.0276  145.965   8.3387  142.363   11.636  149.768   11.956  103.897   4.2885  106.563   4.2962 -2.665794 6.070288 
1 1 1  -14   -7   14 o   72.529   3.0452   69.071   5.7679   69.218   8.2347   68.930   8.0815   72.263   4.3842   72.130   4.3100 0.1334763 6.147952 
1 1 1  -14   -7   15 o   35.921   3.9859   17.233   3.6761   11.539   5.0474   23.665   5.3645   28.719   6.8297   41.934   4.9970 -13.21468 8.462553 
1 1 1  -14   -7   16 o   35.700   4.0868   17.077   3.7416   15.216   5.2707   18.967   5.3122   33.098   6.3285   37.252   5.6367 -4.154285 8.474843 
1 1 1  -14   -7   17 o   46.611   3.3437   28.819   4.0431   24.328   5.5863   33.758   5.8590   42.334   5.1597   50.160   4.5213 -7.826443 6.860349 
1 1 1  -14   -7   18 o   51.407   3.1304   35.008   4.1825   36.349   5.9806   33.725   5.8514   52.015   4.4454   50.064   4.5244 1.951202 6.342906 
1 1 1  -14   -7   19 o   17.237   5.1251   4.0741   2.4767   4.6987   3.6451   3.5385   3.3755   18.882   6.3016   17.053   6.0480 1.829355 8.734288 
1 1 1  -14   -7   20 o   36.951   3.4620   18.294   3.3019   17.179   4.4929   19.604   4.8690   35.312   5.0127   37.741   5.0681 -2.429344 7.128322 
1 1 1  -14   -7   21 o   28.394   3.8225   10.975   2.7624   10.229   3.8488   11.767   3.9670   26.791   5.6775   28.858   5.4638 -2.067934 7.879586 
1 1 1  -14   -7   22 o   56.933   3.1756   43.322   4.7028   48.406   8.6721   41.205   5.5973   58.726   5.7275   55.194   3.9085 3.531708 6.934012 
1 1 1  -14   -7   24 o   37.324   4.3705   19.335   4.1794   19.335   4.1794   0.0000   0.0000   37.324   4.3705  ?   ?  0.000000 4.370515 
1 1 1  -14   -6    1 o   31.085   5.2447   13.077   4.1061   20.636   6.1985   7.1649   5.4813   39.016   6.2979   23.605   7.7203 15.41161 9.963222 
1 1 1  -14   -6    2 o   17.779   6.2827   3.6559   3.6395   1.1276   5.3120   5.8927   4.9964   17.343   7.1801   21.792   7.3772 -4.449240 10.29455 
1 1 1  -14   -6    3 o  119.628   3.7651  187.769   11.763  223.143   22.354  174.224   13.832  129.596   6.6272  115.095   4.6020 14.50027 8.068361 
1 1 1  -14   -6    6 o  136.951   3.2202  245.800   11.517  254.110   16.496  237.897   16.087  138.995   4.5445  134.480   4.5805 4.515182 6.452418 
1 1 1  -14   -6    7 o   34.588   4.4629   15.989   3.9372   17.137   5.6846   14.931   5.4585   35.449   6.3747   33.000   6.5649 2.449680 9.150675 
1 1 1  -14   -6    8 o  107.271   3.0938  150.795   8.6669  144.697   11.930  157.608   12.612  104.896   4.3551  109.466   4.4117 -4.569679 6.199144 
1 1 1  -14   -6    9 o   63.053   3.2873   52.272   5.3943   52.606   7.6487   51.942   7.6089   63.033   4.6799   62.631   4.6860 0.4022026 6.622643 
1 1 1  -14   -6   10 o   79.903   3.0990   83.699   6.4666   89.284   9.2275   78.310   9.0650   82.263   4.3102   76.985   4.5288 5.278290 6.252065 
1 1 1  -14   -6   11 f   95.431   3.0648  119.415   7.6380  118.508   10.713  120.352   10.893   94.873   4.3239   95.601   4.3629 -0.7279739 6.142609 
1 1 1  -14   -6   12 o   70.273   3.1899   64.793   5.8541   58.027   8.0714   72.303   8.5034   66.155   4.7025   73.942   4.4239 -7.786690 6.456343 
1 1 1  -14   -6   13 o  117.129   3.0406  179.979   9.3006  179.609   12.998  180.366   13.314  116.746   4.2632  116.967   4.3587 -0.2215424 6.096921 
1 1 1  -14   -6   14 o   92.390   3.0107  112.032   7.2641  112.669   10.116  111.353   10.437   92.431   4.1909   91.854   4.3511 0.5765076 6.041176 
1 1 1  -14   -6   15 o   96.246   2.9496  121.625   7.4137  122.619   10.412  120.602   10.558   96.383   4.1367   95.563   4.2308 0.8199844 5.917041 
1 1 1  -14   -6   16 o   35.327   4.0273   16.698   3.6491   12.807   5.0643   20.899   5.2626   30.282   6.5910   39.278   5.2629 -8.995840 8.434431 
1 1 1  -14   -6   17 o   49.580   3.3790   32.573   4.3490   32.667   6.2075   32.482   6.0950   49.265   4.8894   49.148   4.8103 0.1167641 6.858978 
1 1 1  -14   -6   18 f   55.183   3.0905   40.288   4.4359   44.504   6.4469   36.498   6.1130   57.661   4.3125   52.117   4.5367 5.544258 6.259359 
1 1 1  -14   -6   19 o   29.057   4.0894   11.457   3.0173   10.974   4.2004   11.971   4.3371   27.907   5.9456   29.189   5.8926 -1.282864 8.370914 
1 1 1  -14   -6   20 o   71.942   2.8643   68.367   5.3814   68.788   7.5711   67.938   7.6503   71.641   4.0634   71.164   4.1343 0.4774399 5.796873 
1 1 1  -14   -6   21 o   23.134   4.4602   7.4422   2.5970   9.4556   4.0248   6.0060   3.3993   25.649   6.0981   20.582   5.9731 5.067062 8.536032 
1 1 1  -14   -6   22 o   78.306   2.7111   81.230   5.5441   85.895   8.0861   77.092   7.6160   79.928   3.8738   75.636   3.8686 4.292068 5.474756 
1 1 1  -14   -6   24 o   13.466   6.0955  -1.6190   4.6033  -1.6190   4.6033   0.0000   0.0000   13.466   6.0955  ?   ?  0.000000 6.095520 
1 1 1  -14   -5    1 o  133.918   3.2812  235.010   11.475  222.046   15.596  250.317   16.946  129.949   4.5955  137.951   4.7037 -8.002167 6.576002 
1 1 1  -14   -5    2 o   63.049   3.5043   52.277   5.7473   52.425   8.1140   52.128   8.1418   62.914   4.9792   62.728   5.0120 0.1861801 7.064859 
1 1 1  -14   -5    3 o   91.958   4.5620  111.182   10.956  111.182   10.956   0.0000   0.0000   91.958   4.5620  ?   ?  0.000000 4.561965 
1 1 1  -14   -5    5 f   98.499   3.2548  127.141   8.3723  124.008   11.750  130.372   11.933   97.100   4.6337   99.568   4.5890 -2.467476 6.521512 
1 1 1  -14   -5    6 o  109.255   3.1528  156.396   8.9957  164.246   12.923  149.017   12.530  111.779   4.4271  106.458   4.5068 5.320976 6.317480 
1 1 1  -14   -5    7 o   94.784   3.1110  117.708   7.7008  117.324   10.971  118.081   10.812   94.463   4.4471   94.778   4.3683 -0.3155518 6.233654 
1 1 1  -14   -5    8 o   82.642   3.1565   89.501   6.8125   94.590   9.8303   84.799   9.4496   84.693   4.4602   80.165   4.5323 4.528519 6.358866 
1 1 1  -14   -5    9 o   86.319   3.1474   97.653   7.0949   99.226   9.9651   96.037   10.104   86.746   4.4134   85.311   4.5516 1.435532 6.339945 
1 1 1  -14   -5   10 o   86.594   3.1358   98.295   7.0914   91.754   9.6937  105.825   10.401   83.380   4.4680   89.675   4.4414 -6.294830 6.299926 
1 1 1  -14   -5   11 o   35.083   4.1876   16.416   3.7609   14.115   5.3233   18.708   5.3140   32.022   6.5855   37.196   5.6480 -5.174366 8.675732 
1 1 1  -14   -5   12 o   82.734   4.5232   90.483   9.7360   0.0000   0.0000   90.483   9.7360  ?   ?    82.734   4.5232 0.000000 4.523223 
1 1 1  -14   -5   13 o   57.960   3.3021   44.241   4.9776   50.084   7.1757   38.822   6.9105   61.468   4.5014   53.983   4.9572 7.484940 6.696049 
1 1 1  -14   -5   14 o   87.260   3.0302   99.920   6.9053  105.083   9.9274   95.080   9.6114   89.272   4.2582   84.790   4.3553 4.481918 6.091026 
1 1 1  -14   -5   15 o  133.650   3.0768  234.580   10.739  238.219   15.257  231.006   15.119  134.301   4.3501  132.243   4.3777 2.058334 6.171526 
1 1 1  -14   -5   16 o   37.599   3.9869   18.867   3.8550   22.181   5.7191   16.107   5.2189   40.426   5.5647   34.212   6.0633 6.214088 8.229782 
1 1 1  -14   -5   17 o   39.244   3.7246   20.521   3.7715   21.599   5.4265   19.515   5.2454   39.864   5.3473   37.825   5.4690 2.039280 7.648761 
1 1 1  -14   -5   18 o   83.630   3.0004   92.167   6.5529   83.958   8.7888  102.444   9.8333   79.344   4.2571   87.750   4.2910 -8.406288 6.044423 
1 1 1  -14   -5   19 o   86.871   2.9218   99.542   6.6286  100.687   9.3607   98.391   9.3880   86.936   4.1230   85.913   4.1843 1.022400 5.874300 
1 1 1  -14   -5   20 o   48.674   3.2854   31.530   4.1517   37.159   6.0228   26.432   5.7309   52.470   4.4369   43.958   5.0862 8.512012 6.749462 
1 1 1  -14   -5   21 o   21.238   5.1067   6.3699   2.7976   7.4822   4.2713   5.5343   3.7022   22.843   6.7147   19.973   6.3281 2.869677 9.226694 
1 1 1  -14   -5   22 o   81.926   4.1443   90.778   8.8380   90.778   8.8380   0.0000   0.0000   81.926   4.1443  ?   ?  0.000000 4.144309 
1 1 1  -14   -5   23 o   49.234   4.4676   33.318   5.6818   33.318   5.6818   0.0000   0.0000   49.234   4.4676  ?   ?  0.000000 4.467650 
1 1 1  -14   -5   24 o   52.267   4.2505   37.557   5.7515   37.557   5.7515   0.0000   0.0000   52.267   4.2505  ?   ?  0.000000 4.250457 
1 1 1  -14   -4    1 f   56.437   3.7264   41.956   5.4613   39.774   7.5917   44.296   7.8621   54.678   5.3866   57.752   5.2710 -3.073788 7.536473 
1 1 1  -14   -4    2 o   64.990   3.4738   55.523   5.8745   45.256   7.9833   67.647   8.6753   58.374   5.2944   71.576   4.6666 -13.20200 7.057503 
1 1 1  -14   -4    5 o   76.397   3.2604   76.479   6.5049   67.851   8.8405   86.665   9.6057   71.664   4.7507   81.064   4.5558 -9.400871 6.582118 
1 1 1  -14   -4    6 o   77.006   3.2519   77.708   6.5398   78.345   9.2483   77.072   9.2489   77.047   4.6177   76.409   4.6573 0.6382751 6.558422 
1 1 1  -14   -4    7 o   99.520   3.1638  129.773   8.2225  123.840   11.459  136.071   11.806   97.044   4.5214  101.736   4.4436 -4.691750 6.339425 
1 1 1  -14   -4    8 o  100.535   3.1521  132.443   8.2758  134.504   11.863  130.489   11.550  101.132   4.4919   99.619   4.4397 1.512924 6.315720 
1 1 1  -14   -4    9 o  154.156   3.2642  311.513   13.141  320.780   18.881  302.807   18.301  156.124   4.6309  151.690   4.6197 4.434006 6.541174 
1 1 1  -14   -4   10 o   36.713   4.4673   17.991   4.1949   21.303   6.2353   15.252   5.6698   39.639   6.2288   33.309   6.7492 6.330601 9.184168 
1 1 1  -14   -4   11 o   17.689   6.0989   3.7757   3.4176   4.7738   4.9072   2.8356   4.7626   20.384   7.2854   18.140   7.0351 2.244011 10.12766 
1 1 1  -14   -4   12 o   66.675   3.2021   58.313   5.5756   63.513   8.0781   53.582   7.7052   69.291   4.4882   63.584   4.6730 5.707581 6.479319 
1 1 1  -14   -4   13 o   41.913   3.8459   23.292   4.1626   18.296   5.9055   28.225   5.8683   36.564   6.4186   45.961   4.9682 -9.396435 8.116763 
1 1 1  -14   -4   14 o   54.110   3.4000   38.611   4.7801   41.884   6.8453   35.496   6.6779   56.120   4.7143   51.566   5.0227 4.554802 6.888533 
1 1 1  -14   -4   15 o  138.258   3.1331  251.050   11.312  256.389   16.006  245.721   15.991  139.329   4.3989  136.367   4.4901 2.962006 6.285810 
1 1 1  -14   -4   16 o   52.728   3.3891   36.734   4.6421   36.983   6.5673   36.485   6.5626   52.593   4.8357   52.227   4.8677 0.3658524 6.861321 
1 1 1  -14   -4   17 o   40.563   3.8914   21.940   4.0716   17.338   5.6261   27.000   5.8997   35.385   6.3202   44.719   5.1456 -9.333824 8.149929 
1 1 1  -14   -4   18 o   20.346   5.6409   5.7477   3.1016   5.0626   4.3542   6.4535   4.4190   19.974   6.8842   21.796   6.9145 -1.821438 9.757205 
1 1 1  -14   -4   19 o   24.362   5.1810   8.2758   3.1949   6.7239   4.5366   9.8029   4.5002   22.111   7.0050   26.247   6.5783 -4.135494 9.609592 
1 1 1  -14   -4   20 o   72.711   2.9922   69.874   5.6818   67.531   7.9387   72.334   8.1354   70.906   4.3076   73.414   4.2616 -2.507843 6.059427 
1 1 1  -14   -4   21 o   19.597   5.4308   5.4153   2.8755   7.1786   4.1107   3.7256   4.0239   22.416   6.5867   17.810   6.5643 4.605301 9.299131 
1 1 1  -14   -4   22 o   33.360   3.8878   15.139   3.3235   16.331   5.0873   14.251   4.3897   33.808   5.9808   31.742   5.4945 2.066006 8.121496 
1 1 1  -14   -4   23 f   28.306   3.8429   10.988   2.7672   12.960   4.4390   9.7338   3.5391   29.924   5.8900   26.048   5.3808 3.876143 7.977781 
1 1 1  -14   -4   24 f   49.766   4.4733   34.261   5.7516   34.261   5.7516   0.0000   0.0000   49.766   4.4733  ?   ?  0.000000 4.473314 
1 1 1  -14   -4   25 o   15.973   5.3485   3.5193   2.6259   5.9209   3.3917  -0.0743   4.1489   19.984   6.0103   13.764   6.0329 6.219589 8.515835 
1 1 1  -14   -3    1 o  154.956   3.3711  314.670   13.642  309.234   19.062  320.376   19.531  153.337   4.7603  156.067   4.7920 -2.730698 6.754577 
1 1 1  -14   -3    2 o  236.234   3.9253  732.294   24.216  719.374   33.586  746.284   34.949  233.588   5.5056  237.866   5.6261 -4.278305 7.871784 
1 1 1  -14   -3    5 o  101.645   3.1974  135.363   8.4874  139.764   12.124  131.134   11.886  103.114   4.5022   99.872   4.5571 3.242447 6.406060 
1 1 1  -14   -3    6 o   83.832   3.2504   92.092   7.1162   93.028   10.236   91.216   9.9001   83.970   4.6865   83.166   4.5759 0.8042221 6.549945 
1 1 1  -14   -3    7 o  102.460   3.1624  137.550   8.4619  148.225   12.352  128.110   11.615  106.184   4.4545   98.708   4.5060 7.475365 6.336143 
1 1 1  -14   -3    8 o   98.899   3.1274  128.157   8.0774  126.215   11.356  130.145   11.491   97.976   4.4383   99.492   4.4227 -1.516029 6.265715 
1 1 1  -14   -3    9 o   84.250   3.2120   93.033   7.0671   95.086   10.080   91.049   9.9109   84.893   4.5634   83.062   4.5867 1.831306 6.470133 
1 1 1  -14   -3   10 o   45.432   3.8353   27.292   4.5079   21.367   6.0790   34.530   6.7194   39.745   6.0475   50.922   5.1223 -11.17765 7.925262 
1 1 1  -14   -3   11 o   91.142   3.1266  108.899   7.4420  100.769   10.153  118.339   10.940   87.383   4.4640   94.824   4.4178 -7.440140 6.280469 
1 1 1  -14   -3   12 o   71.682   3.2620   67.407   6.1064   59.337   8.2746   77.058   9.0488   66.913   4.7663   76.340   4.5597 -9.426369 6.596115 
1 1 1  -14   -3   13 o   89.819   3.1219  105.837   7.3229  106.099   10.211  105.559   10.508   89.732   4.3572   89.362   4.5174 0.3694763 6.276303 
1 1 1  -14   -3   14 o   43.247   3.8193   24.794   4.2693   31.545   6.3992   19.378   5.7313   48.564   5.1230   37.730   6.0189 10.83400 7.903924 
1 1 1  -14   -3   15 o  114.448   3.0957  171.993   9.2526  165.324   12.699  179.539   13.509  111.904   4.3454  116.589   4.4368 -4.684509 6.210292 
1 1 1  -14   -3   16 o   59.212   3.4597   46.301   5.3266   38.731   7.2379   55.243   7.8674   53.736   5.2237   64.404   4.7103 -10.66832 7.033756 
1 1 1  -14   -3   17 o   83.296   3.1225   91.304   6.7925   92.904   9.4828   89.618   9.7341   83.608   4.3581   82.043   4.5612 1.564812 6.308540 
1 1 1  -14   -3   18 o   32.726   4.6267   14.543   3.8439   13.484   5.4354   15.602   5.4368   30.851   6.9171   33.370   6.4722 -2.518978 9.472836 
1 1 1  -14   -3   19 o   46.387   3.6441   28.699   4.3790   28.000   6.1335   29.426   6.2539   45.299   5.2841   46.465   5.2457 -1.166344 7.445717 
1 1 1  -14   -3   20 o   48.501   3.5979   31.421   4.5247   31.657   6.4257   31.190   6.3724   48.110   5.1968   47.752   5.1938 0.3588028 7.347262 
1 1 1  -14   -3   21 o   30.806   4.4018   13.008   3.4406   16.475   5.0102   9.9139   4.7331   34.202   5.8176   26.109   6.8545 8.093325 8.990486 
1 1 1  -14   -3   22 o   33.706   3.9249   15.467   3.3901   16.048   5.0314   14.983   4.5880   33.504   5.9692   32.508   5.6069 0.9957542 8.189516 
1 1 1  -14   -3   23 o   28.911   3.9591   11.491   2.9106   9.0133   4.6960   13.037   3.7090   24.529   6.9911   30.482   4.8194 -5.953522 8.491310 
1 1 1  -14   -3   24 o   33.253   3.7219   15.134   3.1766   13.198   5.0081   16.437   4.1090   29.628   6.6374   34.215   4.7247 -4.587097 8.147254 
1 1 1  -14   -3   25 o   39.300   3.2313   20.943   3.2870   19.089   4.7282   22.677   4.5727   36.534   5.0942   40.279   4.4197 -3.744724 6.744218 
1 1 1  -14   -2    1 o   55.252   3.7777   40.227   5.4182   35.372   7.5068   45.508   7.8283   51.482   5.6780   58.565   5.1715 -7.083370 7.680127 
1 1 1  -14   -2    2 o   72.926   3.3892   69.697   6.4547   72.663   9.3132   66.955   8.9540   74.168   4.8347   71.181   4.8457 2.987038 6.845077 
1 1 1  -14   -2    5 o   73.462   3.3030   70.720   6.3367   73.074   9.1039   68.508   8.8256   74.391   4.7104   72.019   4.7186 2.372231 6.667288 
1 1 1  -14   -2    6 o  101.369   3.2072  134.639   8.4903  134.077   11.962  135.209   12.053  100.983   4.5358  101.406   4.5512 -0.4232483 6.425535 
1 1 1  -14   -2    7 o  192.932   3.5565  488.149   17.920  497.872   25.724  478.983   24.977  194.413   5.0666  190.706   5.0150 3.706726 7.128915 
1 1 1  -14   -2    8 o   35.030   4.8038   16.448   4.2789   16.204   5.9909   16.702   6.1135   34.346   6.9183   34.876   6.9562 -0.5296555 9.810807 
1 1 1  -14   -2    9 o  153.453   3.3138  308.709   13.280  321.583   19.146  296.772   18.436  156.307   4.6903  150.154   4.7015 6.153732 6.641021 
1 1 1  -14   -2   10 o   78.544   3.2350   80.876   6.6357   76.136   9.2295   85.947   9.5471   75.903   4.6790   80.688   4.5493 -4.785019 6.526023 
1 1 1  -14   -2   11 o  144.197   3.2275  272.651   12.154  258.579   16.578  289.005   17.871  140.141   4.5297  148.132   4.6197 -7.990891 6.469924 
1 1 1  -14   -2   12 o   71.261   3.3491   66.636   6.2327   67.908   8.6325   65.250   9.0083   71.631   4.6396   70.145   4.9494 1.486763 6.783954 
1 1 1  -14   -2   13 o   70.638   3.3377   65.506   6.1572   57.753   8.2499   75.255   9.2512   65.964   4.8224   75.367   4.7241 -9.402603 6.750802 
1 1 1  -14   -2   14 o   16.541   6.0736   2.9348   3.4403   3.3111   4.7902   2.5339   4.9440   18.615   7.0974   18.023   7.1151 0.5919685 10.04972 
1 1 1  -14   -2   15 o   50.617   3.7565   33.913   4.9302   36.757   6.8691   30.891   7.0803   52.425   5.0811   47.843   5.7843 4.581593 7.699011 
1 1 1  -14   -2   16 o  147.485   3.2202  286.007   12.403  279.667   17.153  292.955   17.956  145.355   4.5188  148.721   4.6231 -3.366013 6.464741 
1 1 1  -14   -2   17 o   71.840   3.1989   67.946   6.0016   65.806   8.1742   70.450   8.8398   70.289   4.4764   72.670   4.6829 -2.380730 6.478230 
1 1 1  -14   -2   18 f   62.601   3.3191   51.875   5.4068   52.112   7.5666   51.628   7.7287   62.330   4.6827   61.992   4.8116 0.3372765 6.714084 
1 1 1  -14   -2   19 o   32.935   4.5581   14.764   3.8153   16.335   5.5314   13.339   5.2694   34.046   6.4575   30.598   6.7733 3.447702 9.358255 
1 1 1  -14   -2   20 o   28.675   5.0247   11.404   3.6257   15.834   5.3818   7.7216   4.9062   33.404   6.4023   23.380   7.2671 10.02380 9.685037 
1 1 1  -14   -2   21 o   16.722   5.7897   3.5686   3.0814   4.4839   4.5351   2.7835   4.1999   19.134   6.9813   16.913   6.5931 2.221622 9.602510 
1 1 1  -14   -2   22 o   10.410   4.7497  -1.6175   2.8647  -7.7455   4.1488   3.9666   3.9604   9.7389   4.7770   17.899   6.5250 -8.159658 8.086761 
1 1 1  -14   -2   23 o   45.011   3.2227   27.229   3.7631   33.050   6.1281   23.705   4.7680   48.761   4.8778   41.435   4.4776 7.326317 6.621321 
1 1 1  -14   -2   24 o   22.414   4.9969   7.2452   2.8503   3.4366   4.1744   10.572   3.9013   17.198   6.6092   26.851   5.7377 -9.652689 8.752290 
1 1 1  -14   -2   25 o   55.159   2.9130   40.902   4.1814   36.405   5.9630   45.251   5.8649   51.011   4.5231   57.358   3.9393 -6.346893 5.997999 
1 1 1  -14   -1    1 o  157.693   3.3877  325.893   13.951  338.672   20.182  314.197   19.308  160.457   4.8162  154.558   4.7835 5.898987 6.788053 
1 1 1  -14   -1    2 o  141.383   3.3080  261.926   12.214  271.846   17.652  252.814   16.918  143.780   4.7012  138.661   4.6719 5.118286 6.627840 
1 1 1  -14   -1    5 o  140.079   4.7039  258.094   17.208   0.0000   0.0000  258.094   17.208  ?   ?   140.079   4.7039 0.000000 4.703868 
1 1 1  -14   -1    6 o   70.869   3.3955   65.836   6.2842   63.071   8.7839   68.735   8.9941   69.050   4.9030   72.116   4.8031 -3.066391 6.863631 
1 1 1  -14   -1    7 o   39.264   4.2379   20.487   4.2765   22.116   6.2267   19.032   5.8837   40.465   6.0803   37.445   6.2361 3.020031 8.709701 
1 1 1  -14   -1    8 o   70.135   3.3009   64.479   6.0458   61.020   8.4526   68.101   8.6510   67.917   4.7964   71.796   4.6387 -3.879509 6.672585 
1 1 1  -14   -1    9 o   56.295   3.6280   41.753   5.3054   44.078   7.4607   39.374   7.5459   57.623   5.0076   54.364   5.3858 3.258377 7.354150 
1 1 1  -14   -1   10 o   67.845   3.3492   60.364   5.9342   53.208   8.2298   68.115   8.5646   63.335   5.0167   71.791   4.5922 -8.455719 6.801168 
1 1 1  -14   -1   11 o   40.192   4.1772   21.468   4.3204   22.624   6.3310   20.460   5.9105   40.883   6.1177   38.861   6.0186 2.022346 8.581950 
1 1 1  -14   -1   12 o   49.550   3.8396   32.460   4.9297   29.520   6.9532   35.432   6.9904   46.855   5.8069   51.515   5.2703 -4.659637 7.841891 
1 1 1  -14   -1   13 o   36.515   4.8324   17.906   4.4949   21.549   6.4621   14.491   6.2565   39.742   6.4472   32.240   7.5616 7.501602 9.937000 
1 1 1  -14   -1   14 o  102.354   3.1997  137.540   8.5529  132.004   11.759  143.759   12.463  100.009   4.5022  104.349   4.5735 -4.340042 6.417710 
1 1 1  -14   -1   15 o  106.178   3.1840  148.107   8.8287  157.073   12.645  139.579   12.332  109.033   4.4409  102.739   4.5963 6.293938 6.391227 
1 1 1  -14   -1   16 o   81.928   3.2300   88.275   6.9107   85.459   9.6229   91.275   9.9309   80.187   4.6147   82.881   4.6063 -2.694550 6.520286 
1 1 1  -14   -1   17 o   40.248   4.1164   21.663   4.2659   20.280   5.8951   23.184   6.1808   38.398   6.0814   41.160   5.9205 -2.761673 8.487350 
1 1 1  -14   -1   18 o   95.798   3.2231  121.118   8.0634  128.874   11.389  113.325   11.417   98.353   4.4343   91.971   4.7699 6.381271 6.512691 
1 1 1  -14   -1   19 o   60.802   3.4741   49.138   5.4935   46.514   7.5418   52.103   8.0180   58.612   4.9740   62.049   4.9903 -3.436275 7.045887 
1 1 1  -14   -1   20 o   35.982   4.4234   17.616   4.0691   22.757   6.0703   13.421   5.4834   40.379   5.9335   30.450   7.0368 9.928679 9.204500 
1 1 1  -14   -1   21 o   36.617   4.2264   18.252   3.9672   14.661   5.7593   21.494   5.4727   31.627   7.1419   39.263   5.4873 -7.636261 9.006464 
1 1 1  -14   -1   22 o   16.897   6.0068   3.6254   3.3317   7.4871   5.3583   1.1917   4.2539   22.801   7.6401   15.261   6.3805 7.540063 9.954003 
1 1 1  -14   -1   23 o   44.086   5.6297   27.667   6.3335   27.667   6.3335   0.0000   0.0000   44.086   5.6297  ?   ?  0.000000 5.629658 
1 1 1  -14   -1   24 o   31.696   3.9936   13.891   3.2323   14.571   4.9965   13.401   4.2387   31.258   6.3378   30.380   5.5470 0.8774014 8.422400 
1 1 1  -14   -1   25 o   47.158   3.1418   30.108   3.8471   25.994   5.3876   34.389   5.4953   42.723   4.9186   49.683   4.2771 -6.959377 6.518112 
1 1 1  -14   -1   26 o   15.149   6.0253   2.4567   3.5702   2.4567   3.5702   0.0000   0.0000   15.149   6.0253  ?   ?  0.000000 6.025277 
1 1 1  -14    0    1 o   63.951   3.5632   53.785   5.9272   58.362   8.5748   49.597   8.2022   66.408   4.9806   61.153   5.1847 5.255241 7.189471 
1 1 1  -14    0    2 o  214.367   3.7729  602.802   21.122  584.491   29.157  623.021   30.638  210.617   5.3010  217.413   5.3961 -6.795639 7.564358 
1 1 1  -14    0    6 o   88.073   3.2589  101.655   7.4956   98.929   10.430  104.568   10.780   86.603   4.6283   89.039   4.6521 -2.436073 6.562227 
1 1 1  -14    0    7 o   70.378   3.3934   64.938   6.2369   68.667   8.9469   61.412   8.6989   72.073   4.7806   68.116   4.9233 3.956512 6.862388 
1 1 1  -14    0    8 o   91.388   3.2204  109.466   7.6859  111.515   10.960  107.483   10.781   92.066   4.5586   90.268   4.5884 1.797806 6.467900 
1 1 1  -14    0    9 o   89.392   3.2045  104.747   7.4809  106.558   10.560  102.922   10.599   89.995   4.4933   88.311   4.6117 1.683914 6.438764 
1 1 1  -14    0   10 o   66.264   3.4526   57.759   5.9541   63.436   8.6404   52.626   8.2164   69.223   4.8094   62.975   5.0382 6.248608 6.965197 
1 1 1  -14    0   11 f   86.527   3.2684   98.201   7.3854  100.700   10.456   95.713   10.433   87.311   4.6020   85.091   4.7134 2.219559 6.587420 
1 1 1  -14    0   12 o   62.034   3.5905   50.712   5.7919   53.339   8.3894   48.321   8.0059   63.335   5.1158   60.258   5.1365 3.077099 7.249504 
1 1 1  -14    0   13 f  132.457   3.2657  230.333   11.297  232.978   16.029  227.723   15.923  132.858   4.6198  131.344   4.6423 1.513947 6.549272 
1 1 1  -14    0   14 o  107.759   3.2358  152.495   9.1059  139.592   12.274  168.287   13.580  102.808   4.5717  112.871   4.6069 -10.06325 6.490331 
1 1 1  -14    0   15 o   18.610   6.4137   4.2505   3.7794   0.7434   5.3610   7.7157   5.3289   16.974   7.1339   23.988   7.5913 -7.013725 10.41730 
1 1 1  -14    0   16 o   26.677   5.9339   9.8844   4.0272   12.017   5.5984   7.5969   5.7975   29.221   7.3447   24.012   7.9441 5.208389 10.81909 
1 1 1  -14    0   17 o   58.226   3.7115   44.975   5.6143   42.454   7.6871   47.857   8.2192   56.103   5.3098   59.584   5.3387 -3.480476 7.529694 
1 1 1  -14    0   18 o   42.372   4.3488   24.159   4.7440   22.760   6.6699   25.591   6.7489   40.376   6.5501   43.002   6.1878 -2.626896 9.010707 
1 1 1  -14    0   19 o   57.381   3.6768   43.909   5.4808   40.594   7.6944   47.323   7.8088   54.473   5.4833   59.018   5.1171 -4.545166 7.500063 
1 1 1  -14    0   20 o   9.6000   4.5712  -3.8553   3.1531  -6.6346   4.8412  -1.8077   4.1553   11.476   5.5176   12.873   5.8125 -1.397068 8.014317 
1 1 1  -14    0   21 o   19.259   6.3557   5.0715   3.7118   6.4397   5.6362   4.0238   4.9324   21.940   7.8115   18.909   7.2036 3.031876 10.62597 
1 1 1  -14    0   22 o   11.388   5.1572  -1.4807   3.2990   0.8092   5.0926  -3.1366   4.3305   16.028   6.8528   12.190   5.6613 3.837621 8.888873 
1 1 1  -14    0   23 o   37.519   5.3688   20.036   5.1105   0.0000   0.0000   20.036   5.1105  ?   ?    37.519   5.3688 0.000000 5.368847 
1 1 1  -14    0   24 o   51.080   3.2835   35.280   4.3570   41.190   6.5695   30.639   5.8215   54.282   4.6800   46.656   4.8486 7.625492 6.738813 
1 1 1  -14    0   25 o   16.589   5.4037   3.9398   2.6864  -1.5719   3.7119   10.001   3.8927   11.852   5.4072   25.714   5.9194 -13.86161 8.017343 
1 1 1  -14    0   26 o   25.817   4.4870   9.6207   2.9155   9.1406   4.1498   10.089   4.0970   24.031   6.4691   25.421   6.2217 -1.390327 8.975459 
1 1 1  -14    1    1 o   39.625   4.6370   20.923   4.7078   17.560   7.0853   23.581   6.2995   35.647   7.8255   41.855   5.9289 -6.208450 9.817888 
1 1 1  -14    1    2 o  222.055   3.8649  647.021   22.413  629.960   31.026  665.641   32.412  218.584   5.4352  224.654   5.5246 -6.069199 7.750023 
1 1 1  -14    1    3 o   51.530   3.8811   35.041   5.1846   31.575   7.1098   38.977   7.5766   48.588   5.7122   54.105   5.4357 -5.517284 7.885166 
1 1 1  -14    1    7 o  177.604   3.5049  413.703   16.256  428.754   23.502  399.897   22.509  180.397   4.9886  174.234   4.9470 6.163635 7.025585 
1 1 1  -14    1    8 o   93.612   3.2383  114.877   7.9167  112.698   11.004  117.214   11.398   92.544   4.5530   94.368   4.6251 -1.824356 6.490138 
1 1 1  -14    1    9 o   46.150   4.1113   28.210   4.9032   28.564   6.9810   27.866   6.8882   46.093   5.9375   45.518   5.9359 0.5744629 8.395777 
1 1 1  -14    1   10 o  123.634   3.2534  200.450   10.504  190.062   14.368  212.375   15.395  120.136   4.5797  126.977   4.6427 -6.841385 6.521356 
1 1 1  -14    1   11 o   52.838   3.9071   36.895   5.3531   34.969   7.3283   39.098   7.8381   51.111   5.5810   54.065   5.6342 -2.953888 7.930385 
1 1 1  -14    1   12 o   53.724   3.9738   38.175   5.5358   36.550   7.6055   40.006   8.0729   52.214   5.6686   54.635   5.7440 -2.420750 8.070152 
1 1 1  -14    1   13 o  103.177   3.2922  139.797   8.8708  138.044   12.308  141.692   12.797  102.250   4.6091  103.561   4.7318 -1.311226 6.605553 
1 1 1  -14    1   14 o   69.277   3.5770   63.291   6.4493   61.565   9.0002   65.113   9.2462   67.975   5.1073   69.919   5.0989 -1.943611 7.216896 
1 1 1  -14    1   15 o   62.813   3.7014   52.158   6.0450   41.057   7.8804   68.030   9.4225   55.261   5.5349   71.404   5.0862 -16.14288 7.516986 
1 1 1  -14    1   16 o   60.738   3.8455   48.904   6.0682   37.710   7.9805   64.248   9.3433   52.742   5.8948   69.248   5.2046 -16.50568 7.863652 
1 1 1  -14    1   17 o   47.045   4.2828   29.625   5.2042   29.355   7.0357   29.951   7.7334   46.309   5.9556   46.572   6.5387 -0.2623138 8.844370 
1 1 1  -14    1   18 o   19.212   6.5962   4.7270   3.9957   4.8213   5.3650   4.6097   5.9877   20.437   7.5705   20.776   7.9317 -0.3384762 10.96468 
1 1 1  -14    1   19 o   31.666   5.2202   13.895   4.1665   13.164   6.1679   14.508   5.6506   29.976   7.8030   31.738   7.0050 -1.761097 10.48602 
1 1 1  -14    1   20 o   50.065   3.9448   33.734   5.1158   35.116   7.3085   32.407   7.1634   50.318   5.6600   48.247   5.8016 2.070976 8.105225 
1 1 1  -14    1   21 o   14.371   5.9882   1.0095   3.7292  -1.6401   5.4872   3.2839   5.0837   14.970   6.7268   18.257   7.2125 -3.287196 9.862558 
1 1 1  -14    1   22 o   16.901   6.0956   3.6115   3.4430   1.6901   5.0556   5.2735   4.7018   16.634   6.9554   19.843   7.1272 -3.208414 9.958596 
1 1 1  -14    1   23 o   44.186   3.7154   26.616   4.2476   30.717   6.5253   23.600   5.5954   46.392   5.4926   40.659   5.4034 5.732399 7.704886 
1 1 1  -14    1   24 o   24.805   5.1500   8.9587   3.2270   7.7971   4.7637   9.9439   4.3869   22.484   7.1841   25.469   6.5566 -2.985600 9.726226 
1 1 1  -14    1   25 o   14.953   5.4823   2.8749   2.8015   6.0337   4.0679   0.0252   3.8637   19.902   6.6569   13.247   5.8137 6.654954 8.838213 
1 1 1  -14    1   26 o   23.769   5.1226   8.4415   3.0860   6.7950   4.2775   10.229   4.4566   20.672   6.8229   25.225   6.6650 -4.552908 9.538065 
1 1 1  -14    2    1 o  118.081   3.3289  182.742   10.265  177.490   14.340  188.260   14.701  116.154   4.7276  119.630   4.7055 -3.476295 6.670221 
1 1 1  -14    2    2 f   86.845   3.3764   98.860   7.6577  102.450   10.912   95.376   10.749   88.115   4.7595   84.990   4.8632 3.125015 6.804683 
1 1 1  -14    2    3 o   98.050   3.3023  126.001   8.4559  125.237   11.918  126.775   11.999   97.570   4.6773   98.167   4.6806 -0.5968552 6.617022 
1 1 1  -14    2    4 o  110.751   3.2955  160.766   9.5316  168.653   13.628  153.214   13.336  113.232   4.6085  107.904   4.7327 5.328789 6.605816 
1 1 1  -14    2    9 o   60.637   3.7141   48.456   5.8531   43.573   8.1822   53.573   8.3762   57.154   5.5520   63.525   5.0918 -6.370838 7.533352 
1 1 1  -14    2   10 o   18.983   6.6420   4.2784   4.0606   3.1832   5.4580   5.6359   6.0767   19.320   7.5204   22.339   8.0918 -3.018522 11.04690 
1 1 1  -14    2   11 o   36.295   4.9726   17.710   4.5895   16.147   6.3505   19.419   6.6401   34.120   7.3445   37.566   7.0268 -3.445930 10.16449 
1 1 1  -14    2   12 o   24.029   6.6815   7.9402   4.3448   8.7625   6.0724   7.0776   6.2192   25.606   8.1036   23.861   8.2272 1.744949 11.54798 
1 1 1  -14    2   13 o   70.057   3.6815   64.741   6.7119   69.740   9.6357   60.029   9.3548   72.383   5.1307   67.062   5.3870 5.321571 7.439293 
1 1 1  -14    2   14 o   28.337   6.2775   11.142   4.5232   11.292   6.3543   10.988   6.4402   28.456   8.1400   28.126   8.2386 0.3297367 11.58160 
1 1 1  -14    2   15 o   44.911   4.5581   26.984   5.2720   20.727   6.9523   35.450   8.0872   38.593   7.1616   51.079   6.1890 -12.48550 9.465305 
1 1 1  -14    2   16 f   74.709   3.5705   73.654   6.9661   79.656   9.7705   67.449   9.9348   77.200   4.8712   70.820   5.4126 6.380112 7.281815 
1 1 1  -14    2   17 o   83.802   3.4274   92.814   7.5010   90.756   10.142   95.299   11.145   82.293   4.7390   84.168   5.0945 -1.874535 6.957881 
1 1 1  -14    2   18 o   25.905   6.2876   9.5406   4.2107   4.8408   5.8467   14.605   6.0691   20.811   7.8634   31.780   7.4435 -10.96833 10.82765 
1 1 1  -14    2   19 o   59.703   3.7857   47.701   5.8719   43.966   8.0985   51.840   8.5263   56.523   5.5583   61.519   5.3607 -4.996185 7.722130 
1 1 1  -14    2   20 o   44.065   4.4521   26.459   5.0530   30.497   7.4858   23.079   6.8487   46.403   6.3434   40.048   6.7911 6.355762 9.292863 
1 1 1  -14    2   21 o   31.974   5.5237   14.529   4.4455   20.164   7.0361   10.785   5.7353   36.624   7.6052   26.674   7.7636 9.950041 10.86797 
1 1 1  -14    2   22 o   37.724   4.3554   19.677   4.2119   21.728   6.4769   18.175   5.5444   38.305   6.7198   35.244   6.2529 3.060982 9.178967 
1 1 1  -14    2   23 o   29.381   5.0752   12.385   3.7534   13.572   5.7137   11.484   4.9782   29.421   7.4336   27.286   6.9631 2.135431 10.18541 
1 1 1  -14    2   24 o   15.185   5.5806   2.9154   2.9053   4.7144   4.2426   1.3269   3.9867   18.456   6.7496   14.637   6.1517 3.819135 9.132419 
1 1 1  -14    2   25 o   18.355   5.6852   5.0652   3.0056   0.9724   4.0704   9.9724   4.4570   14.257   6.1119   25.008   6.6925 -10.75168 9.063416 
1 1 1  -14    2   26 f   14.522   5.4836   2.6538   2.8423  -0.8195   3.8849   6.6541   4.1693   12.478   5.6284   20.412   6.7360 -7.934471 8.777949 
1 1 1  -14    3    1 o   63.539   3.6811   53.137   6.0820   52.193   8.6092   54.079   8.5935   62.701   5.3075   63.852   5.1986 -1.151066 7.429367 
1 1 1  -14    3    2 f   75.345   3.5087   74.444   6.9038   76.855   10.033   72.275   9.5148   76.214   5.0695   73.920   4.9575 2.294327 7.090641 
1 1 1  -14    3    3 o  138.079   4.7303  250.926   17.057  250.926   17.057   0.0000   0.0000  138.079   4.7303  ?   ?  0.000000 4.730272 
1 1 1  -14    3    4 o   64.518   3.5681   54.767   5.9885   47.467   7.9959   64.092   9.0374   59.788   5.1720   69.571   5.0077 -9.782585 7.199041 
1 1 1  -14    3    5 o   88.945   3.3931  103.739   7.8816  108.885   11.298   98.859   11.001   90.813   4.7807   86.497   4.8899 4.315819 6.838589 
1 1 1  -14    3    6 o   40.099   5.7989   21.683   5.8962   21.402   6.7446   22.596   12.143   39.619   6.7614   40.050   11.182 -0.4307365 13.06734 
1 1 1  -14    3   14 o  145.933   6.9461  287.088   26.472   0.0000   0.0000  287.088   26.472  ?   ?   145.933   6.9461 0.000000 6.946103 
1 1 1  -14    3   15 o   60.036   4.1495   47.906   6.4658   43.172   8.6271   53.973   9.7667   56.452   5.9411   63.164   5.9925 -6.712414 8.438419 
1 1 1  -14    3   16 o   39.099   5.3807   20.849   5.3485   19.272   7.3030   22.673   7.8550   36.757   7.8468   39.956   7.8079 -3.199017 11.06957 
1 1 1  -14    3   17 o   57.407   4.1172   44.087   6.1314   41.318   8.4850   47.114   8.8701   54.823   6.0258   58.652   5.8698 -3.828266 8.412173 
1 1 1  -14    3   18 o   73.272   3.7571   71.631   7.1651   70.409   10.181   72.830   10.086   71.796   5.4712   73.113   5.3186 -1.317574 7.630306 
1 1 1  -14    3   19 o  103.421   3.4651  142.334   9.3587  145.934   13.525  139.027   12.963  103.678   4.9953  101.267   4.9018 2.411110 6.998602 
1 1 1  -14    3   20 o   21.736   6.9144   6.7417   4.4165   0.7414   6.8188   11.078   5.7967   18.164   7.8499   27.172   7.7752 -9.008097 11.04875 
1 1 1  -14    3   21 o   14.429   6.7514  -4.6683   6.3471   0.0000   0.0000  -4.6683   6.3471  ?   ?    14.429   6.7514 0.000000 6.751395 
1 1 1  -14    4    1 o   52.134   4.0894   35.920   5.5231   31.434   7.4993   41.237   8.1648   48.381   6.0689   55.590   5.7050 -7.208359 8.329380 
1 1 1  -14    4    2 o   45.233   4.5069   27.175   5.2530   18.385   6.9513   38.877   8.0209   36.505   7.5410   53.940   5.7843 -17.43437 9.503940 
1 1 1  -14    4    3 o   33.710   5.4144   15.364   4.6052   10.211   6.3836   20.955   6.6502   27.459   8.2425   39.206   6.7380 -11.74612 10.64614 
1 1 1  -14    4    4 o   55.507   3.9294   40.663   5.6591   41.079   7.9951   40.245   8.0111   55.492   5.5932   54.905   5.6687 0.5871811 7.963549 
1 1 1  -14    4    5 o  131.056   3.3589  225.248   11.496  223.390   15.980  227.240   16.550  130.245   4.6982  131.332   4.8254 -1.087067 6.734816 
1 1 1  -14    4    6 o   81.726   3.4686   87.629   7.4031   70.998   9.6768  111.100   11.496   73.190   5.0945   91.697   4.8173 -18.50699 7.011469 
1 1 1  -14    4    7 o   41.188   7.0260   23.192   7.2863   0.0000   0.0000   23.192   7.2863  ?   ?    41.188   7.0260 0.000000 7.026041 
1 1 1  -14    4    8 o   46.554   4.4381   28.790   5.3303   34.524   7.4142   22.655   7.6686   50.766   5.6903   40.561   7.5164 10.20509 9.427442 
1 1 1  -14    4    9 o  113.517   3.3955  169.146   10.066  161.451   13.933  177.548   14.559  110.611   4.8232  115.999   4.8061 -5.387344 6.808928 
1 1 1  -14    4   10 o   12.284   5.6373  -2.9123   4.1146   4.6573   6.0230  -9.5363   5.6343   21.288   7.9944   11.882   5.7704 9.405466 9.859405 
1 1 1  -14    4   11 o  102.988   3.4978  139.411   9.4077  149.281   13.599  130.352   13.028  106.237   4.9016   99.111   5.0503 7.125351 7.037791 
1 1 1  -14    4   12 o  170.741   3.5812  383.498   15.968  377.026   22.260  390.359   22.920  168.677   5.0533  171.603   5.1144 -2.926224 7.189784 
1 1 1  -14    4   13 o   46.170   4.8243   28.548   5.7309   34.465   8.3116   23.185   7.9127   50.315   6.4758   40.750   7.7180 9.565197 10.07485 
1 1 1  -14    4   14 o  152.151   3.6753  305.297   14.604  286.035   19.466  330.096   22.087  146.614   5.0840  157.328   5.3758 -10.71408 7.399050 
1 1 1  -14    4   15 o   97.981   3.6267  126.793   9.2800  124.533   12.566  129.503   13.763   96.492   5.0039   98.220   5.3863 -1.727570 7.351935 
1 1 1  -14    4   16 o   44.741   4.9805   27.133   5.7205   19.446   7.9000   35.606   8.2945   36.571   8.4427   50.774   6.3974 -14.20292 10.59278 
1 1 1  -14    4   17 o   28.892   6.6591   11.941   4.9213   18.927   7.2396   5.9395   6.7101   36.037   7.9096   22.481   8.4389 13.55564 11.56621 
1 1 1  -14    4   18 o   97.699   3.5882  127.071   9.1551  126.521   12.914  127.627   12.981   96.394   5.1486   96.812   5.1528 -0.4181137 7.284198 
1 1 1  -14    4   19 o   12.824   5.8012  -1.8036   4.1619  -5.8010   6.3471   1.2115   5.5123   14.107   6.6480   17.032   7.1999 -2.924420 9.799688 
1 1 1  -14    4   20 o   14.066   5.9642   0.6321   3.8010  -0.0224   5.8675   1.1054   4.9894   16.429   7.1883   16.143   6.8384 0.2860126 9.921447 
1 1 1  -14    4   21 o   42.122   4.2105   24.416   4.5696   34.173   7.4565   18.547   5.7827   48.723   5.9860   35.440   6.4871 13.28256 8.826941 
1 1 1  -14    4   22 o   45.927   6.2300   31.091   7.2794   31.091   7.2794   0.0000   0.0000   45.927   6.2300  ?   ?  0.000000 6.230011 
1 1 1  -14    4   23 f   44.971   3.8343   27.910   4.4601   27.142   6.4642   28.607   6.1618   42.811   5.9420   44.384   5.4292 -1.573097 8.048847 
1 1 1  -14    4   24 o   12.300   5.2357   0.6280   2.9489   1.1678   4.0166  -0.0031   4.3432   14.334   6.1062   13.813   6.1088 0.5206356 8.637344 
1 1 1  -14    4   25 o   28.445   4.8738   11.948   3.4903   13.711   4.8168   9.9997   5.0645   29.294   6.4692   24.265   7.3548 5.028181 9.795061 
1 1 1  -14    5    1 f   75.040   3.6251   73.892   7.1040   64.039   9.5418   86.146   10.641   69.468   5.2996   80.678   5.0763 -11.20985 7.338560 
1 1 1  -14    5    2 f   47.370   4.3975   29.765   5.3781   33.830   7.7366   25.964   7.4813   50.210   6.0203   43.725   6.7706 6.485073 9.060100 
1 1 1  -14    5    3 o   44.104   4.5392   25.867   5.1536   26.153   7.3859   25.595   7.1944   43.910   6.6490   43.455   6.5424 0.4545326 9.328079 
1 1 1  -14    5    4 o  122.384   4.8535  197.406   15.512   0.0000   0.0000  197.406   15.512  ?   ?   122.384   4.8535 0.000000 4.853455 
1 1 1  -14    5    5 o  100.085   3.4308  131.424   8.9671  127.468   12.309  135.897   13.089   98.344   4.7928  101.515   4.9374 -3.170517 6.881047 
1 1 1  -14    5    6 o   45.662   4.5879   27.734   5.3969   31.560   7.7307   24.097   7.5378   48.383   6.2654   41.966   7.1332 6.417587 9.494101 
1 1 1  -14    5    7 o   91.152   5.0251  110.008   11.916  110.008   11.916   0.0000   0.0000   91.152   5.0251  ?   ?  0.000000 5.025055 
1 1 1  -14    5    8 o   41.690   4.6990   23.208   5.0268   25.824   7.1478   20.649   7.0707   43.604   6.4735   38.707   7.2616 4.897327 9.728181 
1 1 1  -14    5    9 o   78.755   3.6682   81.531   7.5443   93.797   11.034   70.762   10.338   84.076   5.0487   72.877   5.4721 11.19892 7.445333 
1 1 1  -14    5   10 o  108.686   3.4926  155.264   9.9131  170.556   14.465  141.723   13.612  113.559   4.8777  103.472   5.0374 10.08669 7.011946 
1 1 1  -14    5   11 o   74.633   3.7096   73.317   7.2302   62.479   9.8831   85.797   10.605   68.336   5.5868   80.302   5.0834 -11.96515 7.553308 
1 1 1  -14    5   12 o   84.187   3.6778   93.349   8.0859   88.203   11.168   99.019   11.722   81.299   5.2891   86.177   5.2334 -4.878464 7.440640 
1 1 1  -14    5   13 o   88.451   3.6802  103.161   8.5011  107.048   12.058   99.321   11.987   89.536   5.1790   86.167   5.3533 3.368172 7.448480 
1 1 1  -14    5   14 o   72.360   3.7763   69.369   7.1112   61.329   9.6690   78.841   10.495   67.461   5.5370   76.645   5.2756 -9.183311 7.647937 
1 1 1  -14    5   15 o   41.951   5.1887   23.932   5.5634   18.325   7.9224   29.387   7.8143   35.490   8.6310   45.992   6.7031 -10.50222 10.92816 
1 1 1  -14    5   16 o   36.762   5.6922   18.731   5.2882   8.7419   7.3036   29.737   7.6668   25.476   8.9082   46.125   6.5487 -20.64888 11.05630 
1 1 1  -14    5   17 o   20.568   7.0073   5.6311   4.5082   1.5204   6.5757   9.2767   6.1926   18.674   7.8772   25.456   8.1970 -6.781942 11.36846 
1 1 1  -14    5   18 o   14.709   6.2629   0.4882   4.2216  -1.8177   6.7639   1.9597   5.4032   16.671   7.4814   17.538   7.2496 -0.8668957 10.41767 
1 1 1  -14    5   19 o   62.724   3.8931   53.112   6.3456   53.259   9.3429   52.985   8.6456   61.550   5.8842   61.721   5.4186 -0.1714249 7.999039 
1 1 1  -14    5   20 o   38.642   4.8452   20.866   4.7820   16.572   6.8862   24.865   6.6459   32.539   8.1275   41.319   6.3631 -8.780010 10.32213 
1 1 1  -14    5   21 o   30.512   5.4163   13.464   4.1579   10.567   5.9479   16.233   5.8146   25.807   7.9982   32.570   7.0412 -6.763548 10.65600 
1 1 1  -14    5   22 o   35.747   4.7068   18.131   4.2872   12.092   6.2648   23.449   5.8796   27.075   8.1742   39.949   5.8055 -12.87421 10.02602 
1 1 1  -14    5   23 o   12.596   5.2899   0.8738   2.9441   1.0245   4.1234   0.7172   4.2050   14.415   6.1650   14.262   6.1639 0.1531620 8.717851 
1 1 1  -14    5   24 o   33.038   4.4004   15.690   3.7022   15.921   5.2005   15.452   5.2717   31.673   6.5049   31.016   6.7038 0.6571178 9.340981 
1 1 1  -14    5   25 o   21.041   6.0050   7.0466   3.4623   3.7374   4.9229   10.286   4.8704   17.207   6.9942   24.601   7.1527 -7.394138 10.00396 
1 1 1  -14    6    1 o   32.070   5.8659   14.025   4.7318   12.117   6.5152   16.156   6.8836   29.606   8.1629   34.096   7.8875 -4.489506 11.35107 
1 1 1  -14    6    2 o  104.308   3.4535  142.757   9.4075  135.036   12.791  151.855   13.885  101.214   4.8390  107.308   4.9547 -6.093834 6.925716 
1 1 1  -14    6    3 o   83.320   3.5851   91.131   7.8010   95.227   11.045   87.054   11.019   84.816   5.0089   81.031   5.2352 3.785828 7.245422 
1 1 1  -14    6    4 o  134.257   3.4743  236.564   12.181  233.189   17.004  240.123   17.460  132.963   4.8968  134.909   4.9556 -1.945923 6.966883 
1 1 1  -14    6    5 o   82.352   3.5943   89.054   7.7301   88.298   10.670   89.889   11.215   81.634   5.0294   82.317   5.2440 -0.6833878 7.265966 
1 1 1  -14    6    6 o   71.917   3.7829   68.159   7.0799   67.541   9.7854   68.838   10.256   71.279   5.2947   71.912   5.5029 -0.6337357 7.636442 
1 1 1  -14    6    7 o   82.774   3.6055   90.023   7.7940   87.025   10.846   93.225   11.208   80.964   5.1563   83.812   5.1455 -2.847702 7.284463 
1 1 1  -14    6    8 o   41.064   6.0211   22.874   6.2653   9.8054   9.8248   31.832   8.1337   28.586   10.299   48.419   6.6048 -19.83357 12.23474 
1 1 1  -14    6    9 o  137.429   3.5327  248.326   12.679  256.168   18.224  240.970   17.651  139.096   5.0168  134.909   5.0098 4.186417 7.089934 
1 1 1  -14    6   10 o   25.309   6.9924   8.8742   4.7749   9.1851   6.9121   8.5905   6.6040   26.357   8.6719   25.592   8.4792 0.7642918 12.12842 
1 1 1  -14    6   11 o   30.157   6.6494   12.667   5.0960   16.275   7.2102   9.0649   7.2035   33.921   8.2243   26.324   8.8582 7.597157 12.08752 
1 1 1  -14    6   12 o   27.548   6.9886   10.648   5.0356   10.244   6.9269   11.100   7.3334   27.335   8.6555   28.342   8.8971 -1.007704 12.41271 
1 1 1  -14    6   13 o   70.024   3.9961   65.079   7.2773   61.415   10.003   69.199   10.607   67.441   5.7338   71.620   5.7188 -4.178535 8.098215 
1 1 1  -14    6   14 o   63.635   4.1772   54.007   6.9033   51.098   9.5382   57.206   10.004   61.192   6.0478   64.807   5.9784 -3.614372 8.503907 
1 1 1  -14    6   15 o   38.375   5.5363   20.302   5.3879   20.038   8.1396   20.508   7.1880   36.901   8.6048   37.783   7.5488 -0.8829651 11.44667 
1 1 1  -14    6   16 o   33.060   6.0092   15.397   4.9971   10.828   7.3227   19.379   6.8364   27.344   8.9223   36.580   7.4101 -9.236269 11.59820 
1 1 1  -14    6   17 o   26.435   7.1633   10.239   5.0684   12.171   7.6910   8.7568   6.7387   28.469   9.1317   24.891   8.5650 3.577753 12.51988 
1 1 1  -14    6   18 o   77.700   3.7675   80.997   7.6448   77.188   11.133   84.395   10.516   74.338   5.7803   78.248   5.1753 -3.909554 7.758581 
1 1 1  -14    6   19 o   32.176   5.9761   15.001   4.8367   12.687   7.2187   16.887   6.5155   28.296   8.8182   33.217   7.6665 -4.920870 11.68491 
1 1 1  -14    6   20 o   31.081   5.4668   13.949   4.2754   11.921   6.2653   15.717   5.8489   27.337   8.1568   32.017   7.1730 -4.680077 10.86211 
1 1 1  -14    6   21 o   38.511   4.4831   20.831   4.4243   21.168   6.6588   20.564   5.9200   36.954   7.1585   37.028   6.3506 -0.7424164E-01 9.569490 
1 1 1  -14    6   22 o   15.285   5.9683   2.6361   3.4459   6.0249   5.0977  -0.2153   4.6760   20.158   7.3946   14.221   6.3114 5.936806 9.721795 
1 1 1  -14    6   23 o   12.224   5.2863   0.3553   3.0965  -2.0679   4.2782   3.0216   4.4876   12.279   5.6759   16.444   6.6802 -4.164664 8.765859 
1 1 1  -14    6   24 o   12.928   5.3771   1.2866   2.9989   3.6039   4.1973  -1.1299   4.2862   16.606   6.5557   12.752   5.8149 3.853888 8.762986 
1 1 1  -14    7    1 o  133.923   3.5290  235.444   12.342  243.032   17.496  227.926   17.414  135.719   4.9363  131.395   5.0749 4.324326 7.079663 
1 1 1  -14    7    2 o   41.467   5.2648   23.074   5.5729   17.812   7.3803   30.054   8.5005   35.750   8.0935   46.955   7.1587 -11.20486 10.80515 
1 1 1  -14    7    3 o   79.612   3.7178   83.271   7.7296   76.941   10.617   90.408   11.275   76.090   5.3777   82.541   5.2579 -6.450310 7.521001 
1 1 1  -14    7    4 o  144.528   3.5140  274.309   13.263  252.191   17.837  301.659   19.835  138.197   4.9423  151.115   5.0262 -12.91847 7.049060 
1 1 1  -14    7    5 o   46.073   4.6648   28.285   5.5354   34.920   7.9102   21.918   7.7488   50.924   6.0675   39.768   7.7397 11.15635 9.834512 
1 1 1  -14    7    6 o   21.671   7.0242   6.1196   4.5416   4.7783   6.2825   7.5879   6.5731   21.641   8.1573   24.616   8.4597 -2.974779 11.75197 
1 1 1  -14    7    7 o  107.976   3.5620  153.278   10.044  156.523   14.312  150.129   14.099  108.743   5.0398  106.490   5.0698 2.252953 7.148585 
1 1 1  -14    7    8 o   93.065   4.4632  114.401   10.848  116.757   20.483  113.483   12.788   92.252   8.6013   92.322   5.3266 -0.6980896E-01 10.11707 
1 1 1  -14    7    9 o   33.809   6.0803   15.698   5.1711   15.047   7.2825   16.360   7.3438   32.633   8.4711   34.028   8.3309 -1.395412 11.88124 
1 1 1  -14    7   10 o   65.454   4.1252   56.795   7.0153   68.560   10.380   46.904   9.5178   71.507   5.6035   58.852   6.2902 12.65520 8.424121 
1 1 1  -14    7   11 o   65.761   4.0635   57.374   6.9444   53.365   9.3858   62.223   10.323   62.904   5.7781   67.926   5.8771 -5.022141 8.241742 
1 1 1  -14    7   12 o   56.323   4.3338   42.317   6.3257   39.308   8.7938   45.543   9.1061   53.603   6.4090   57.857   6.1196 -4.253944 8.861396 
1 1 1  -14    7   13 o   61.993   4.3100   51.344   6.9344   49.478   9.7741   53.235   9.8396   60.078   6.3247   62.432   6.1134 -2.354244 8.796348 
1 1 1  -14    7   14 f   25.130   7.5710   8.9681   5.3786   3.7870   7.5287   14.369   7.6867   21.469   8.6768   31.215   8.9599 -9.745127 12.47263 
1 1 1  -14    7   15 o   62.300   4.2251   52.185   6.8335   51.741   9.7822   52.609   9.5500   61.027   6.2251   61.667   6.0063 -0.6396790 8.650258 
1 1 1  -14    7   16 o   11.091   5.3003  -5.3893   4.3202  -4.4011   6.5793  -6.1383   5.7280   15.115   7.0050   13.090   6.2121 2.025235 9.362708 
1 1 1  -14    7   17 o   25.720   7.0049   9.7679   4.8323   6.7260   7.2227   12.233   6.5019   23.007   8.7285   28.362   8.2695 -5.355682 12.02378 
1 1 1  -14    7   18 o   38.600   5.3553   21.024   5.2530   26.097   8.2275   17.533   6.8251   41.430   7.8925   33.794   7.8787 7.636456 11.15193 
1 1 1  -14    7   19 o   17.501   6.5168   3.8256   3.9857   6.8936   6.5961   2.0612   5.0023   22.217   8.3616   16.735   6.9513 5.482113 10.87368 
1 1 1  -14    7   20 o   16.083   6.2582   2.8976   3.7787   3.2922   5.7718   2.6016   4.9988   18.297   7.5205   17.012   6.9963 1.285223 10.27161 
1 1 1  -14    7   21 o   42.584   6.2134   27.243   6.7063   27.243   6.7063   0.0000   0.0000   42.584   6.2134  ?   ?  0.000000 6.213396 
1 1 1  -14    7   22 o   32.299   4.7694   15.151   3.9020   7.2233   5.4824   23.290   5.5548   21.192   7.6844   39.516   5.5345 -18.32423 9.470030 
1 1 1  -14    7   23 o   17.748   5.9814   4.8314   3.2844   3.8598   4.8506   5.6540   4.4633   17.289   6.9726   18.994   6.9265 -1.705112 9.828164 
1 1 1  -14    7   24 o   24.681   5.6590   9.5656   3.5698   7.1504   5.0042   12.068   5.0938   20.517   7.3545   26.460   7.1858 -5.943951 10.28227 
1 1 1  -14    8    1 o  122.381   3.5424  196.734   11.322  199.209   15.921  194.202   16.103  122.798   4.9646  121.210   5.0870 1.588036 7.108148 
1 1 1  -14    8    2 o   29.742   6.6628   12.248   5.0467   14.209   7.2761   10.429   7.0057   31.874   8.5601   27.794   8.6913 4.080334 12.19891 
1 1 1  -14    8    3 o   89.051   3.6982  104.257   8.6006   98.440   11.915  110.584   12.427   86.060   5.3277   91.258   5.2364 -5.198799 7.470229 
1 1 1  -14    8    4 o   33.028   6.1521   14.966   5.1111   15.166   7.1605   14.759   7.2978   32.869   8.3310   32.425   8.5106 0.4441185 11.90946 
1 1 1  -14    8    5 o   46.317   4.7844   28.651   5.7037   35.928   8.2771   22.071   7.8707   51.548   6.2782   39.812   7.8492 11.73649 10.05117 
1 1 1  -14    8    6 o   47.526   4.7463   30.162   5.8121   23.001   8.0721   37.872   8.3754   40.610   7.8956   52.940   6.1740 -12.32938 10.02291 
1 1 1  -14    8    7 o   39.113   5.5699   20.736   5.5287   17.455   7.7627   24.114   7.8762   35.119   8.5453   41.687   7.5110 -6.568104 11.37707 
1 1 1  -14    8    8 o   38.405   8.0496   20.742   7.8152   20.742   7.8152   0.0000   0.0000   38.405   8.0496  ?   ?  0.000000 8.049556 
1 1 1  -14    8    9 o   84.569   3.7849   94.337   8.3592  100.641   11.929   88.253   11.718   86.784   5.2886   81.147   5.5629 5.636131 7.675574 
1 1 1  -14    8   10 o   64.875   4.2384   55.954   7.1413   54.786   10.011   57.163   10.190   63.590   6.1031   64.976   6.0758 -1.385788 8.611807 
1 1 1  -14    8   11 o   58.356   4.3410   45.441   6.5682   49.073   9.4466   42.043   9.1386   60.044   6.1094   55.409   6.4353 4.634624 8.873446 
1 1 1  -14    8   12 o   69.201   4.0250   63.779   7.2426   46.535   9.7055   85.449   10.880   58.129   6.5049   79.606   5.2631 -21.47740 8.367457 
1 1 1  -14    8   13 o   83.478   3.9098   92.716   8.5236   92.584   12.167   92.842   11.944   82.397   5.6892   82.584   5.5708 -0.1870193 7.962441 
1 1 1  -14    8   14 o   16.212   6.7114   1.4230   4.6406  -2.7386   6.7451   5.1631   6.3945   16.259   7.3676   21.431   8.1932 -5.172018 11.01867 
1 1 1  -14    8   15 o   46.858   4.9390   30.119   5.9528   33.223   8.8035   27.504   8.0800   47.991   7.2503   43.523   7.3720 4.467724 10.33986 
1 1 1  -14    8   16 o   36.064   5.7420   18.408   5.2266   22.378   8.0125   15.468   6.8958   38.426   8.2323   31.828   8.2339 6.598442 11.64336 
1 1 1  -14    8   17 o   11.160   5.3176  -4.8969   4.2829  -1.9593   6.7928  -6.8353   5.5180   16.364   7.4063   12.327   5.9171 4.037551 9.479792 
1 1 1  -14    8   18 o   35.744   8.3979   20.397   7.7061   20.397   7.7061   0.0000   0.0000   35.744   8.3979  ?   ?  0.000000 8.397883 
1 1 1  -14    8   19 o   41.355   4.6343   24.052   4.9190   27.479   7.3957   21.333   6.5873   42.529   6.8950   37.285   7.0227 5.243462 9.841727 
1 1 1  -14    8   20 o   21.548   6.4514   7.1605   3.9144   5.7023   5.5775   8.5758   5.4950   20.082   7.6580   23.099   7.7369 -3.017525 10.88598 
1 1 1  -14    8   21 o   28.356   5.1867   11.909   3.6993   14.304   5.2608   9.5661   5.2029   29.874   6.8846   23.984   7.4884 5.889883 10.17222 
1 1 1  -14    8   22 f   32.020   4.6877   15.006   3.8038   13.237   5.3193   16.857   5.4415   28.007   7.2250   32.299   6.6720 -4.291649 9.834423 
1 1 1  -14    8   23 o   10.455   4.8337  -1.6379   3.1051  -6.7522   4.3879   3.4924   4.3947   10.080   4.9379   16.483   6.6406 -6.403229 8.275294 
1 1 1  -14    9    1 o   54.560   4.5293   39.562   6.3951   44.432   9.0338   34.670   9.0544   57.450   6.1152   50.399   7.0741 7.050522 9.350852 
1 1 1  -14    9    2 o   79.192   3.8072   82.548   7.8736   85.431   11.018   79.539   11.256   80.097   5.2971   77.178   5.6234 2.919342 7.725422 
1 1 1  -14    9    3 o   57.085   4.4604   43.290   6.5966   56.806   9.6880   31.606   9.0073   65.100   5.7579   47.933   7.4365 17.16672 9.405061 
1 1 1  -14    9    4 o  132.300   3.5998  230.322   12.437  246.444   18.161  216.083   17.068  136.325   5.1013  127.645   5.1202 8.680534 7.227651 
1 1 1  -14    9    5 o   67.653   4.0914   60.598   7.1947   66.765   10.385   54.907   9.9767   70.589   5.6817   63.857   6.0549 6.731274 8.303214 
1 1 1  -14    9    6 o   34.656   6.3799   16.567   5.5613   17.264   8.0607   15.933   7.6828   34.833   8.8448   33.500   8.7031 1.333458 12.40865 
1 1 1  -14    9    7 o   82.751   3.8875   90.362   8.4012   90.713   11.619   89.976   12.162   82.335   5.4340   81.891   5.7230 0.4439240 7.891835 
1 1 1  -14    9    8 o   15.270   6.5800  -0.2116   4.7631   4.1168   6.6840  -4.6775   6.7893   21.264   8.3097   15.639   7.2009 5.624940 10.99565 
1 1 1  -14    9    9 o   52.000   5.6569   36.640   7.5581   27.748   11.374   43.671   10.114   43.473   10.195   56.299   7.0323 -12.82578 12.38528 
1 1 1  -14    9   10 o   24.327   7.4497   8.2088   5.1777   13.752   7.5410   3.2647   7.1216   30.884   8.8774   20.885   8.4395 9.998886 12.24884 
1 1 1  -14    9   11 o   22.710   7.4220   6.9943   5.0663   1.5278   7.0791   12.734   7.2538   19.468   8.1907   29.640   8.7610 -10.17235 11.99344 
1 1 1  -14    9   12 o   58.817   4.4902   46.608   6.8449   49.336   9.7308   43.935   9.6303   59.639   6.3452   56.054   6.7122 3.584469 9.236606 
1 1 1  -14    9   13 f   39.853   5.6795   22.105   5.7438   24.328   8.8097   20.461   7.5753   40.371   8.6181   37.244   8.0252 3.127914 11.77609 
1 1 1  -14    9   14 o   30.553   6.7635   13.578   5.2540   11.341   8.1067   15.197   6.8992   27.654   9.3967   31.730   8.2493 -4.075836 12.50395 
1 1 1  -14    9   15 o   49.908   4.7704   34.239   6.1418   33.513   9.0560   34.856   8.3577   47.698   7.5192   49.235   6.6720 -1.537167 10.05252 
1 1 1  -14    9   16 o   29.228   6.6944   12.693   5.0000   18.606   8.1725   9.1552   6.3211   34.075   9.0364   24.686   8.2980 9.388309 12.26839 
1 1 1  -14    9   17 o   10.408   5.0281  -5.8053   4.1371  -6.3161   6.5923  -5.4733   5.3137   13.915   6.6215   12.480   5.9403 1.435290 8.895610 
1 1 1  -14    9   18 o   46.285   6.4284   31.942   7.5604   0.0000   0.0000   31.942   7.5604  ?   ?    46.285   6.4284 0.000000 6.428355 
1 1 1  -14    9   19 o   17.222   6.4189   3.9357   3.8686   5.4402   5.7396   2.6832   5.2369   19.888   7.7201   17.108   7.1099 2.779251 10.49530 
1 1 1  -14    9   20 o   24.998   6.1870   9.7570   4.0173   7.6640   5.6402   11.912   5.7233   21.734   7.8061   26.514   7.7666 -4.779715 11.01155 
1 1 1  -14    9   21 o   14.922   5.8080   2.7345   3.2553   1.2359   4.7235   4.0900   4.4925   14.984   6.5043   17.324   6.8004 -2.340518 9.410148 
1 1 1  -14    9   22 o   43.234   4.1830   26.883   4.6638   24.572   6.4607   29.397   6.7394   38.850   6.6042   43.059   6.1697 -4.208305 9.037704 
1 1 1  -14   10    1 o   22.649   7.5052   6.6542   5.1738   0.0745   7.2934   13.319   7.3406   19.072   8.1790   30.785   8.7292 -11.71228 11.96220 
1 1 1  -14   10    2 o   58.473   4.4765   45.462   6.7839   36.590   9.3175   55.470   9.8963   51.691   7.0890   64.202   5.9708 -12.51174 9.268475 
1 1 1  -14   10    3 o   36.719   6.0906   18.472   5.6357   13.145   8.0148   23.682   7.9261   30.655   9.2435   41.219   7.6447 -10.56415 11.99517 
1 1 1  -14   10    4 o   67.432   4.1983   60.311   7.3566   65.091   10.477   55.661   10.332   69.579   5.8191   64.164   6.2454 5.415680 8.536188 
1 1 1  -14   10    5 o   34.073   6.6635   16.142   5.7169   14.215   8.0710   18.082   8.0989   31.640   9.2101   35.560   8.7749 -3.920103 12.72097 
1 1 1  -14   10    6 f   36.993   6.1013   18.824   5.6888   21.428   7.9501   16.091   8.1437   38.890   8.0912   33.472   9.0842 5.418606 12.16509 
1 1 1  -14   10    7 f   38.714   5.7043   20.493   5.5943   25.493   7.9508   15.590   7.8729   42.686   7.4005   32.905   8.9326 9.781719 11.59988 
1 1 1  -14   10    8 o   76.475   4.0165   77.706   7.9935   75.765   11.029   79.853   11.601   74.869   5.6833   76.807   5.8273 -1.937561 8.139834 
1 1 1  -14   10    9 o   20.090   7.9591   3.5246   6.2070   9.3415   13.442   1.9484   6.9976   29.425   11.695   19.708   8.2067 9.717344 14.28741 
1 1 1  -14   10   10 o   23.522   7.4475   7.6991   5.1284   15.240   7.6709   1.6043   6.8961   32.119   8.8581   19.244   8.0896 12.87523 11.99611 
1 1 1  -14   10   11 o   16.328   6.9016   0.8576   5.0643   6.6652   7.7899  -3.3938   6.6649   23.755   9.0523   15.829   7.2308 7.926876 11.58571 
1 1 1  -14   10   12 o   45.239   5.3576   28.266   6.2067   28.165   9.2998   28.348   8.3344   43.479   8.4949   44.220   7.4842 -0.7401047 11.32149 
1 1 1  -14   10   13 o   44.601   5.3849   27.654   6.1452   29.174   9.1701   26.415   8.2792   44.145   8.2579   42.251   7.7904 1.893200 11.35264 
1 1 1  -14   10   14 o   60.438   4.5792   49.986   7.1738   38.283   10.435   60.474   9.8784   50.391   8.2126   65.609   5.8260 -15.21855 10.06920 
1 1 1  -14   10   15 o   31.023   6.6905   14.308   5.2610   17.257   8.3641   12.377   6.7674   32.502   9.3513   28.038   8.5027 4.464514 12.63893 
1 1 1  -14   10   16 o   18.091   7.0261   3.8235   4.7558  -1.0345   7.2716   7.4547   6.2867   17.120   7.7134   22.554   8.2211 -5.433487 11.27314 
1 1 1  -14   10   17 o   36.956   5.1449   19.613   4.8308   18.349   7.2742   20.610   6.4614   33.353   8.3658   36.559   7.0229 -3.205704 10.92280 
1 1 1  -14   10   18 o   19.205   6.7634   5.4426   4.2142  -0.0303   6.3922   9.6502   5.6048   16.329   7.3041   24.232   7.7978 -7.903467 10.68433 
1 1 1  -14   10   19 o   17.027   6.3208   4.0008   3.7440   1.9234   5.5944   5.6861   5.0387   16.592   7.1405   19.521   7.3157 -2.928949 10.22284 
1 1 1  -14   10   20 o   27.466   5.4233   11.513   3.7519   11.498   5.3901   11.528   5.2258   25.725   7.5375   25.907   7.3718 -0.1818619 10.54317 
1 1 1  -14   10   21 o   26.296   5.6740   10.886   3.7822   8.6201   5.4137   13.046   5.2862   21.929   7.6694   27.342   7.2754 -5.412910 10.57130 
1 1 1  -14   10   22 f   11.014   5.0769  -1.4249   3.3875   2.3228   4.8721  -4.9319   4.7131   15.604   6.6881   11.188   5.3954 4.416216 8.593074 
1 1 1  -14   11    1 o   70.010   4.2749   65.086   7.7785   69.234   10.976   60.901   11.025   71.681   5.9163   67.031   6.3748 4.649925 8.697176 
1 1 1  -14   11    2 o  110.304   3.7915  160.596   10.922  156.910   15.129  164.607   15.784  108.460   5.3412  111.044   5.4428 -2.583214 7.625811 
1 1 1  -14   11    3 o   72.142   4.1666   69.100   7.8165   62.170   10.602   77.352   11.569   67.790   6.0524   75.733   5.8961 -7.942749 8.449547 
1 1 1  -14   11    4 o   63.699   4.3877   54.063   7.2546   57.537   10.067   50.311   10.463   65.179   5.9810   60.627   6.7218 4.552197 8.997492 
1 1 1  -14   11    5 o   45.174   5.6482   27.777   6.5177   21.819   9.0133   34.308   9.4361   38.802   9.0594   49.566   7.5263 -10.76464 11.77784 
1 1 1  -14   11    6 o   50.314   5.0293   34.162   6.5197   32.303   8.8480   36.370   9.6439   48.084   7.2734   50.990   7.4631 -2.906425 10.42115 
1 1 1  -14   11    7 o   75.700   4.1897   76.434   8.2505   70.410   11.290   83.338   12.086   71.816   6.0769   78.231   5.9607 -6.414658 8.512275 
1 1 1  -14   11    8 o   89.316   3.9579  106.113   9.2318  104.736   12.952  107.536   13.162   87.721   5.6844   88.879   5.7007 -1.158813 8.050470 
1 1 1  -14   11    9 o   40.588   8.9142   24.567   9.1902   24.567   9.1902   0.0000   0.0000   40.588   8.9142  ?   ?  0.000000 8.914173 
1 1 1  -14   11   10 o   33.605   6.6594   16.201   5.6377   21.715   8.2570   11.386   7.7163   38.103   8.5124   27.840   9.1627 10.26342 12.50664 
1 1 1  -14   11   11 o   43.419   5.3786   26.164   5.9682   30.342   9.0430   22.939   7.9441   45.362   7.9218   39.261   8.0191 6.101456 11.27211 
1 1 1  -14   11   12 o   40.839   5.7316   23.499   5.9445   25.498   9.1041   22.013   7.8486   40.692   8.8215   38.174   8.1223 2.517460 11.99129 
1 1 1  -14   11   13 o   18.674   7.1788   3.9832   4.9260   8.0517   7.9923   1.4908   6.2554   24.247   9.1859   17.898   7.6224 6.348606 11.93656 
1 1 1  -14   11   14 o   40.806   5.5597   23.751   5.7705   14.609   8.4644   31.690   7.8876   29.702   9.5854   46.395   6.7044 -16.69353 11.69739 
1 1 1  -14   11   15 o   15.235   6.5504   0.7816   4.7000 -10.7561   7.2835   9.0138   6.1523   13.203   6.4451   24.018   8.1859 -10.81466 10.41869 
1 1 1  -14   11   16 o   13.616   6.0108  -0.2391   4.1867   1.6846   6.6275  -1.5166   5.4008   17.774   7.7101   14.445   6.5639 3.329307 10.12572 
1 1 1  -14   11   17 o   17.761   6.7898   4.1684   4.3913   6.4096   6.7839   2.5520   5.7611   21.052   8.3269   17.378   7.3543 3.673819 11.10964 
1 1 1  -14   11   18 o   29.469   5.6250   13.151   4.1710   9.3332   5.8196   17.183   5.9811   23.382   7.9615   32.387   7.2520 -9.004934 10.76928 
1 1 1  -14   11   19 o   14.599   5.8986   2.3076   3.4784   0.0450   4.8310   4.7434   5.0125   14.199   6.3507   18.162   7.1660 -3.963657 9.575117 
1 1 1  -14   12    1 o   61.805   4.4921   51.029   7.2010   47.844   9.9055   54.599   10.487   59.101   6.5267   63.212   6.4426 -4.111706 9.170903 
1 1 1  -14   12    2 o   25.597   7.5489   9.1940   5.3908   6.1271   7.1929   13.124   8.1424   23.310   8.7398   30.310   9.3523 -6.999182 12.80037 
1 1 1  -14   12    3 o   87.635   3.9431  101.806   9.0242   92.807   12.120  113.001   13.518   82.856   5.6349   91.431   5.6897 -8.575302 8.007756 
1 1 1  -14   12    4 o   52.626   5.0434   37.436   6.8465   41.524   9.6290   33.257   9.7366   54.681   6.8963   48.363   7.9879 6.317844 10.55295 
1 1 1  -14   12    5 o   65.539   4.4412   57.588   7.5565   72.928   11.032   44.032   10.371   73.132   5.8248   56.038   7.2574 17.09391 9.305811 
1 1 1  -14   12    6 o   61.275   4.6949   50.651   7.4556   42.208   9.9547   61.437   11.252   54.765   7.1294   66.549   6.5593 -11.78440 9.687757 
1 1 1  -14   12    7 o   28.597   7.5215   11.934   5.6923   24.235   8.8344   3.2012   7.4434   40.409   8.6336   20.810   8.5454 19.59886 12.14759 
1 1 1  -14   12    8 o   15.273   6.5986   0.0317   4.8154  -1.1373   7.8618   0.7336   6.0918   18.431   8.1816   17.501   7.4891 0.9307098 11.09167 
1 1 1  -14   12    9 o   15.639   6.7568   0.1423   5.0491   0.2851   7.5805   0.0284   6.7692   18.828   8.2060   17.763   7.7477 1.065449 11.28567 
1 1 1  -14   12   10 o   48.887   5.7271   33.487   7.1733   27.334   11.480   37.429   9.1878   40.847   10.651   50.826   7.1172 -9.978848 12.81045 
1 1 1  -14   12   11 o   39.538   5.9192   22.272   5.9240   22.528   9.0443   22.079   7.8397   37.653   9.2618   38.035   8.1386 -0.3824577 12.32951 
1 1 1  -14   12   12 o   65.682   6.6948   62.695   11.323   62.695   11.323   0.0000   0.0000   65.682   6.6948  ?   ?  0.000000 6.694774 
1 1 1  -14   12   13 o   21.183   7.4489   6.4872   5.1101   6.0191   8.1472   6.7908   6.5611   22.229   9.0113   22.063   8.3314 0.1665154 12.27262 
1 1 1  -14   12   14 o   18.352   7.0444   4.2273   4.7390  -3.8485   7.3571   9.9541   6.1954   15.711   7.3240   24.878   8.2113 -9.166500 11.00298 
1 1 1  -14   12   18 o   36.548   7.0459   22.215   6.4812   22.215   6.4812   0.0000   0.0000   36.548   7.0459  ?   ?  0.000000 7.045890 
1 1 1  -14   12   19 f   15.447   6.1168   3.1306   3.6645  -1.3561   4.9395   8.6226   5.4650   13.238   6.1119   21.717   7.6961 -8.479683 9.827841 
1 1 1  -14   12   20 o   32.019   5.1840   15.813   4.1866   17.848   5.8523   13.680   5.9916   31.852   7.2042   26.719   7.9776 5.132792 10.74906 
1 1 1  -14   13    1 o   56.519   4.9415   43.204   7.2204   43.200   10.072   43.208   10.356   55.524   7.1095   55.410   7.3371 0.1138153 10.21653 
1 1 1  -14   13    2 o   41.728   6.0121   24.161   6.3626   21.102   8.5705   27.917   9.4967   37.759   8.8463   43.680   8.6314 -5.920864 12.35955 
1 1 1  -14   13    3 o   22.290   7.6129   6.6380   5.3213   12.897   7.9948   1.6601   7.1301   29.605   9.2890   19.476   8.2084 10.12931 12.39611 
1 1 1  -14   13    4 o   43.788   5.7006   26.549   6.3643   15.936   8.5480   39.750   9.5334   32.441   9.4884   52.984   7.0660 -20.54309 11.83040 
1 1 1  -14   13    5 o   31.745   7.4140   14.742   6.0352   15.917   8.5735   13.588   8.4971   32.277   9.5203   30.049   9.5941 2.228437 13.51602 
1 1 1  -14   13    6 o   48.643   5.1702   32.538   6.4671   41.635   9.9681   25.925   8.4984   53.857   7.2733   41.891   8.0609 11.96611 10.85717 
1 1 1  -14   13    7 o   16.369   6.9892   0.7137   5.2844  -2.4747   8.0663   3.1110   6.9943   17.840   8.0729   20.064   8.2665 -2.223478 11.55450 
1 1 1  -14   13    8 o   30.790   7.5697   14.211   6.0439   16.283   9.3133   12.703   7.9438   31.909   10.028   28.700   9.2884 3.208475 13.66879 
1 1 1  -14   13   13 o   13.905   6.1847  -0.4737   4.5144  -2.9447   7.2074   1.1217   5.7911   15.828   7.3342   16.571   7.1977 -0.7432594 10.27609 
1 1 1  -14   13   14 o   25.280   7.0578   10.278   4.8376   6.1485   7.2991   13.512   6.4602   21.048   8.5305   28.115   8.2560 -7.066805 11.87143 
1 1 1  -14   13   15 o   19.923   6.7047   6.1836   4.1268   3.6201   5.9830   8.5100   5.6997   18.171   7.5795   22.596   7.8713 -4.425512 10.92725 
1 1 1  -14   13   16 o   19.495   6.5318   6.0383   3.9165   7.3023   5.3779   4.6108   5.7150   20.961   7.6093   18.500   7.5296 2.461264 10.70500 
1 1 1  -14   13   17 o   23.697   6.1766   9.1626   3.8613   10.632   5.5053   7.7401   5.4173   24.197   7.7222   21.004   7.6353 3.192774 10.85953 
1 1 1  -14   13   18 o   17.715   6.4300   5.0402   3.8399   5.1745   5.5978   4.9209   5.2774   18.267   7.4453   17.945   7.2603 0.3215637 10.39927 
1 1 1  -14   13   19 o   9.8308   4.6794  -2.9685   3.2979  -2.5903   4.4173  -3.4449   4.9570   11.768   5.5459   12.055   5.7377 -0.2866516 7.979865 
1 1 1  -14   14    6 o   33.660   11.626   19.233   12.422   19.233   12.422   0.0000   0.0000   33.660   11.626  ?   ?  0.000000 11.62636 
1 1 1  -14   14    7 o   34.517   9.5825   19.357   8.9442   19.357   8.9442   0.0000   0.0000   34.517   9.5825  ?   ?  0.000000 9.582541 
1 1 1  -14   14    8 o   15.382   6.6962   0.1591   5.0345   9.9114   7.8574  -6.6330   6.5574   25.572   9.2105   13.850   6.5940 11.72248 11.32753 
1 1 1  -14   14    9 o   17.810   7.2482   2.9516   5.2951  -1.8484   8.1814   6.4114   6.9460   17.711   8.0600   21.971   8.5028 -4.259296 11.71584 
1 1 1  -14   14   10 o   30.536   9.9155   16.420   9.0478   16.420   9.0478   0.0000   0.0000   30.536   9.9155  ?   ?  0.000000 9.915547 
1 1 1  -14   14   11 o   17.209   6.9384   3.1094   4.8018   4.7655   7.6252   2.0211   6.1813   20.588   8.5695   17.605   7.5392 2.982685 11.41386 
1 1 1  -14   14   12 o   14.622   6.3219   0.7554   4.4265   9.1066   7.4300  -3.8396   5.5114   23.543   8.8718   13.259   6.2316 10.28456 10.84165 
1 1 1  -14   14   13 o   15.327   6.3901   1.9689   4.2498   1.4703   6.4298   2.3557   5.6631   17.070   7.4955   17.007   7.2478 0.6370354E-01 10.42655 
1 1 1  -14   14   14 o   41.408   4.8166   24.960   5.1112   20.608   6.9948   29.945   7.4869   34.707   7.8953   43.296   6.8495 -8.588844 10.45233 
1 1 1  -14   14   15 o   25.911   6.0134   10.700   3.9907   7.3260   5.3177   15.050   6.0380   20.743   7.5610   29.098   7.7908 -8.355097 10.85657 
1 1 1  -14   14   16 o   28.131   5.7722   12.582   4.0984   16.217   6.0312   9.4636   5.5863   29.966   7.6735   22.586   7.7968 7.379715 10.93954 
1 1 1  -14   14   17 o   19.868   6.5425   6.7718   3.9340   4.5304   5.4447   9.2200   5.6903   17.550   7.2678   21.952   7.8453 -4.401985 10.69433 
1 1 1  -14   15    1 o   18.694   7.3986   3.4667   5.3586  -0.2614   7.6795   7.0047   7.4810   18.470   8.1478   23.367   8.8789 -4.897413 12.05086 
1 1 1  -14   15    2 o   55.255   5.0840   42.213   7.2538   41.028   10.126   43.462   10.396   52.776   7.5630   54.369   7.5238 -1.593018 10.66799 
1 1 1  -14   15    3 o   24.495   7.5472   8.9380   5.3048   10.112   7.6854   7.8695   7.3315   26.019   9.1358   23.886   8.8495 2.132679 12.71912 
1 1 1  -14   15    4 o   16.835   6.8267   2.3784   4.6772  -3.5663   7.1487   6.8280   6.1846   15.996   7.3740   22.311   8.1508 -6.314822 10.99142 
1 1 1  -14   15    5 f   24.112   7.6852   8.7679   5.4541   0.0673   8.0390   16.188   7.4241   18.727   8.2950   31.868   8.6839 -13.14043 12.00904 
1 1 1  -14   15    6 o   55.492   4.8384   42.881   6.9416   40.544   10.200   44.897   9.4737   51.509   7.8294   55.282   6.6989 -3.772202 10.30413 
1 1 1  -14   15    7 o   56.703   7.2576   48.652   10.501   48.652   10.501   0.0000   0.0000   56.703   7.2576  ?   ?  0.000000 7.257637 
1 1 1  -14   15    8 o   43.804   5.6118   27.797   6.2721   36.244   9.8219   21.981   8.1503   47.681   8.1825   36.445   8.6863 11.23504 11.93339 
1 1 1  -14   15    9 o   20.840   7.3739   6.5230   5.0151   19.825   8.3061  -1.1083   6.2913   33.747   9.1808   15.734   7.1237 18.01363 11.62041 
1 1 1  -14   15   10 o   14.059   6.2529  -0.3103   4.6142  -5.4573   7.3672   3.0119   5.9189   14.807   7.0323   17.892   7.5064 -3.084862 10.28590 
1 1 1  -14   15   11 o   19.468   7.2914   5.6131   5.0037   11.490   9.9044   3.5991   5.7980   24.970   10.001   18.063   7.4918 6.907116 12.49587 
1 1 1  -14   15   12 f   22.678   6.8581   8.4034   4.4072   17.568   6.9048   2.1023   5.7252   31.589   8.2720   16.715   7.2083 14.87400 10.97206 
1 1 1  -14   15   13 o   14.721   6.0752   2.1227   3.7853   12.572   5.4800  -7.4133   5.2349   26.893   7.5130   11.135   5.4414 15.75827 9.276578 
1 1 1  -14   15   14 o   34.071   5.0325   17.526   4.3430   13.014   5.9008   22.860   6.4153   26.489   7.9188   36.950   6.9021 -10.46153 10.50455 
1 1 1  -14   15   15 o   22.096   6.4438   8.3531   3.9476   11.506   5.7761   5.5900   5.4075   24.420   7.9222   18.470   7.3924 5.950504 10.83552 
1 1 1  -14   15   16 o   23.084   6.5140   9.2597   4.0980   15.647   5.8497   3.1037   5.7426   28.934   7.6318   16.481   7.1631 12.45243 10.46679 
1 1 1  -14   16    1 o   43.927   5.4707   27.359   6.1398   28.120   9.3896   26.790   8.1152   42.061   8.8294   41.939   7.6929 0.1224670 11.71068 
1 1 1  -14   16    2 o   42.027   5.9030   25.471   6.3002   23.408   9.2956   27.224   8.5683   37.574   9.4751   41.805   8.1411 -4.230923 12.49216 
1 1 1  -14   16    3 o   34.520   6.9348   18.020   6.0348   18.148   9.2999   17.928   7.9315   32.387   9.9952   32.965   8.9728 -0.5779114 13.43185 
1 1 1  -14   16    4 o   15.673   6.7595   0.8048   5.0353  -7.4533   7.7600   6.8105   6.6176   14.837   7.0940   21.976   8.3507 -7.139328 10.95716 
1 1 1  -14   16    5 o   15.537   6.6924   0.8938   4.9233   6.6040   7.9059  -2.7233   6.2922   22.216   8.9220   14.998   6.9154 7.217994 11.28826 
1 1 1  -14   16    6 o   15.530   6.5232   1.6269   4.4781   2.7284   7.6665   1.0564   5.5172   19.294   8.3308   16.258   7.0434 3.036362 10.90929 
1 1 1  -14   16    7 o   16.159   6.6627   2.3533   4.5479   0.3818   7.6072   3.4499   5.6735   17.740   7.9494   18.111   7.4515 -0.3711319 10.89576 
1 1 1  -14   16    8 o   19.159   7.0890   5.3321   4.7017   19.346   8.2017  -1.5273   5.7382   32.719   9.2092   14.674   6.7058 18.04498 11.39199 
1 1 1  -14   16    9 o   46.040   4.9028   30.708   5.8041   26.952   8.6002   33.849   7.8654   39.328   8.6122   46.542   6.6611 -7.214153 10.88760 
1 1 1  -14   16   10 o   16.509   6.5265   3.4002   4.1654   5.9793   6.3711   1.4748   5.5050   20.048   8.0242   16.044   6.9927 4.004782 10.64354 
1 1 1  -14   16   11 o   22.381   8.0808   8.9170   6.0530   0.0000   0.0000   8.9170   6.0530  ?   ?    22.381   8.0808 0.000000 8.080752 
1 1 1  -14   16   12 o   19.592   6.6657   6.3937   4.0793   9.1122   5.6678   3.4720   5.8758   22.287   7.8441   17.264   7.3707 5.022398 10.76374 
1 1 1  -14   16   13 o   30.588   5.5805   14.788   4.2936   13.309   5.8301   16.542   6.3468   26.493   7.8601   29.539   8.0208 -3.045444 11.23002 
1 1 1  -14   16   14 f   11.942   5.3701  -0.2276   3.5049  -0.3327   4.8468  -0.1125   5.0745   13.515   6.1710   13.883   6.3292 -0.3673258 8.839698 
1 1 1  -14   17    1 o   30.533   6.8484   14.395   5.3262   21.287   8.7167   10.289   6.7283   35.086   9.3457   25.086   8.5605 9.999590 12.67375 
1 1 1  -14   17    2 o   13.109   5.9960  -1.8881   4.6019   1.2919   7.2783  -4.0059   5.9398   18.112   7.9631   13.854   6.4980 4.257147 10.27794 
1 1 1  -14   17    3 o   11.522   5.4465  -3.8494   4.3194  -6.5678   7.0117  -2.1869   5.4834   14.069   6.7314   14.120   6.4904 -0.5100155E-01 9.350769 
1 1 1  -14   17    4 o   16.733   6.6931   3.1136   4.4296   3.7490   7.0249   2.6941   5.7072   19.253   8.1328   17.490   7.3562 1.762630 10.96610 
1 1 1  -14   17    5 o   20.128   6.9960   6.2281   4.5014   7.2183   7.5375   5.6792   5.6121   21.842   8.7329   19.868   7.6558 1.974760 11.61354 
1 1 1  -14   17    6 o   24.410   7.0965   9.7631   4.7944   13.375   7.7393   7.5140   6.1075   26.844   9.1811   21.584   8.0611 5.260296 12.21774 
1 1 1  -14   17    7 o   14.163   6.1206   0.8798   4.1451   3.1207   6.6205  -0.5651   5.3161   18.117   7.7816   14.556   6.5733 3.561043 10.18628 
1 1 1  -14   17    8 o   12.039   5.5322  -1.5894   3.9800  -2.8585   5.8022  -0.4616   5.4697   13.777   6.4490   14.671   6.6424 -0.8942823 9.258060 
1 1 1  -14   17    9 o   14.215   6.0875   1.3578   4.0300  -3.2521   5.4625   6.8635   5.9697   13.060   6.1586   20.290   7.8742 -7.229317 9.996523 
1 1 1  -14   17   10 o   15.861   6.3465   3.2973   3.9844   2.2497   5.5611   4.4023   5.7114   16.125   7.0282   17.815   7.4160 -1.689545 10.21730 
1 1 1  -14   17   11 o   13.130   6.1677  -2.3161   5.3866  -2.3161   5.3866   0.0000   0.0000   13.130   6.1677  ?   ?  0.000000 6.167671 
1 1 1  -14   17   12 o   12.049   5.5272  -0.9226   3.9491  -6.2505   5.2786   5.8507   5.9516   11.280   5.5020   18.553   7.6325 -7.272719 9.408919 
1 1 1  -14   17   13 o   15.753   6.3079   3.6095   3.9391  -3.2227   5.1799   12.979   6.0659   12.283   5.8515   25.154   8.1141 -12.87115 10.00396 
1 1 1  -14   18    1 o   10.900   5.2185  -4.6204   4.2291  -9.7553   6.5472  -0.9442   5.5398   12.289   6.0224   14.712   6.6709 -2.423512 8.987244 
1 1 1  -14   18    2 o   26.469   6.8628   11.324   4.7836   7.8046   7.4191   13.828   6.2581   22.045   8.7118   28.284   8.0737 -6.239187 11.87767 
1 1 1  -14   18    3 o   14.320   6.1517   1.0525   4.1389  -2.5413   6.8689   3.1011   5.1861   15.241   7.0955   17.091   7.0868 -1.850094 10.02834 
1 1 1  -14   18    4 o   23.610   7.1671   9.3126   4.8066   5.5041   6.8722   12.960   6.7254   19.855   8.1888   26.648   8.5383 -6.793839 11.83042 
1 1 1  -14   18    5 o   12.710   5.7068  -0.4996   3.9408   6.1742   5.9160  -5.8232   5.2838   19.881   7.8038   11.814   5.7014 8.066064 9.664660 
1 1 1  -14   18    6 o   21.358   6.7853   7.6255   4.2541   11.137   5.9688   4.0000   6.0648   24.653   8.0560   17.982   7.5742 6.671097 11.05741 
1 1 1  -14   18    7 o   15.664   6.3785   2.9801   4.1037   9.0410   6.0460  -2.1970   5.5879   22.073   8.0598   13.591   6.3516 8.481987 10.26167 
1 1 1  -14   18    8 o   23.914   6.6984   9.8681   4.3501   18.394   6.2346   1.7802   6.0725   31.966   7.5829   16.070   7.1588 15.89573 10.42827 
1 1 1  -14   18    9 o   18.977   6.7651   6.2316   4.2287   0.0993   5.8539   12.924   6.1152   14.749   6.7522   25.452   8.1404 -10.70386 10.57632 
1 1 1  -14   18   10 o   13.524   5.9477   0.9947   4.0624  -4.9128   5.4364   8.4651   6.1133   11.930   5.7635   20.682   7.9845 -8.751767 9.847339 
1 1 1  -14   18   11 o   10.938   5.2692  -4.1881   4.4674  -5.1155   5.4942  -2.3789   7.6743   11.847   5.7404   14.824   7.0786 -2.976734 9.113702 
1 1 1  -14   19    1 o   23.469   6.6512   9.1186   4.2629   16.073   6.7284   4.4553   5.5098   29.579   8.3467   18.129   7.3876 11.44982 11.14647 
1 1 1  -14   19    2 o   19.353   6.6639   6.0983   4.0796   3.9457   5.7923   8.2171   5.7467   17.739   7.4332   21.559   7.8598 -3.819397 10.81803 
1 1 1  -14   19    3 o   30.009   6.0006   14.369   4.5383   12.974   6.2710   15.903   6.5762   26.147   8.2306   29.076   8.2683 -2.928667 11.66646 
1 1 1  -14   19    4 o   12.133   5.5828  -1.3175   4.0718   2.0507   5.7523  -4.7001   5.7646   16.096   7.0781   12.632   6.0594 3.464475 9.317512 
1 1 1  -14   19    5 o   14.085   6.0840   1.4235   4.0921  -0.0050   5.6207   3.0347   5.9692   14.616   6.6628   16.763   7.2942 -2.146092 9.879178 
1 1 1  -14   19    6 o   27.806   6.4337   13.133   4.5792   5.1313   6.1113   23.376   6.9148   18.117   7.6157   35.803   7.6288 -17.68577 10.77950 
1 1 1  -14   19    7 o   20.922   6.7852   7.8666   4.2374   8.0552   5.9203   7.6686   6.0675   20.372   7.8595   19.997   7.8859 0.3749542 11.13373 
1 1 1  -14   19    8 o   20.650   6.8558   7.7872   4.3165   5.6230   5.9020   10.276   6.3293   18.161   7.5477   22.109   8.2162 -3.947620 11.15675 
1 1 1  -14   20    1 o   20.019   6.6364   6.9453   4.0452   6.7581   5.5478   7.1578   5.9111   19.494   7.5836   19.846   7.7973 -0.3525581 10.87699 
1 1 1  -14   20    2 o   16.044   6.5347   3.5527   4.3083   5.2867   6.0939   1.8198   6.0919   18.212   7.6275   15.890   7.1174 2.322766 10.43249 
1 1 1  -14   20    3 o   16.945   6.5575   4.5602   4.1311   0.7019   5.6953   8.8441   6.0012   14.871   6.7509   21.135   7.9711 -6.263682 10.44576 
1 1 1  -14   20    4 o   12.195   5.5903  -0.7851   4.0299   5.5004   6.0097  -5.9206   5.4322   18.155   7.5866   11.535   5.6164 6.620047 9.439272 
1 1 1  -14   20    5 o   12.379   5.6182  -0.2670   3.9416   3.0938   5.5039  -3.8052   5.6473   16.088   7.0024   12.522   6.0042 3.566062 9.224086 
1 1 1  -13  -21    1 o   34.318   5.9939   17.750   5.1763   18.181   7.2023   17.289   7.4444   32.665   8.3968   31.480   8.7434 1.185286 12.12238 
1 1 1  -13  -21    2 o   13.086   5.8876  -0.9146   4.2189   2.9438   5.9388  -4.8459   5.9945   17.875   7.5103   13.444   6.3728 4.431626 9.849767 
1 1 1  -13  -21    3 o   18.268   7.8374   2.6047   6.7024   2.6047   6.7024   0.0000   0.0000   18.268   7.8374  ?   ?  0.000000 7.837414 
1 1 1  -13  -21    4 o   19.668   6.9207   5.7529   4.4117   6.5139   6.3162   5.0280   6.1647   21.092   8.1235   19.733   7.8949 1.358591 11.32782 
1 1 1  -13  -21    5 o   17.457   6.8890   3.6318   4.6333   9.0837   6.6319  -1.5663   6.4758   23.565   8.4645   15.607   7.1288 7.958119 11.06650 
1 1 1  -13  -21    6 o   28.039   6.6433   12.252   4.7900   9.0627   6.8088   15.377   6.7397   23.564   8.5608   30.189   8.2937 -6.625332 11.91943 
1 1 1  -13  -21    8 o   15.170   6.2986   1.8017   4.1044   0.3979   5.6917   3.3226   5.9244   15.895   7.0131   18.214   7.5652 -2.319332 10.31577 
1 1 1  -13  -21    9 o   34.891   5.3259   17.776   4.6991   15.350   6.7636   20.039   6.5333   30.136   8.3205   35.553   7.2816 -5.417143 11.05680 
1 1 1  -13  -21   10 o   14.600   6.0931   1.5092   3.8693  -2.2284   5.3090   5.7438   5.6510   13.838   6.3702   20.132   7.7008 -6.293374 9.994105 
1 1 1  -13  -21   11 o   42.835   4.6393   26.051   5.1068   13.302   6.7856   42.704   7.7552   27.831   8.5294   54.032   5.5762 -26.20103 10.19038 
1 1 1  -13  -21   12 o   10.486   4.9616  -3.3974   3.6006  -6.6210   4.9940   0.0920   5.1959   11.317   5.4811   15.085   6.6759 -3.768060 8.637713 
1 1 1  -13  -20    1 o   17.150   6.7034   3.4341   4.3504  -1.9821   5.9642   9.5920   6.3595   14.919   6.8247   24.344   8.3225 -9.425447 10.76294 
1 1 1  -13  -20    2 o   50.801   6.4531   38.504   8.3680   38.504   8.3680   0.0000   0.0000   50.801   6.4531  ?   ?  0.000000 6.453058 
1 1 1  -13  -20    4 o   32.752   7.7259   17.038   6.5012   17.038   6.5012   0.0000   0.0000   32.752   7.7259  ?   ?  0.000000 7.725871 
1 1 1  -13  -20    6 o   20.482   6.9645   6.1700   4.4532   5.1412   6.2763   7.2130   6.3196   20.287   8.0141   22.179   8.2163 -1.892094 11.47746 
1 1 1  -13  -20    7 o   23.269   6.6593   8.2685   4.2519   1.3949   5.8365   16.042   6.2066   16.977   7.2995   31.906   7.5640 -14.92899 10.51175 
1 1 1  -13  -20    8 o   11.665   5.3773  -2.2170   3.8016  -4.2658   5.2842  -0.0187   5.4735   12.913   6.0792   15.583   6.8762 -2.670319 9.178196 
1 1 1  -13  -20    9 o   16.635   6.3927   3.2608   3.9053   4.4853   5.9134   2.3137   5.2009   19.439   7.7472   16.993   7.0757 2.445250 10.49211 
1 1 1  -13  -20   10 o   15.757   6.1906   2.6595   3.7260  -2.3999   5.2314   7.8681   5.3080   13.773   6.3341   22.564   7.6039 -8.790818 9.896464 
1 1 1  -13  -20   11 o   33.411   5.0425   16.019   4.2629   12.986   5.8867   19.364   6.1812   28.387   7.7316   35.494   6.9172 -7.106853 10.37420 
1 1 1  -13  -20   12 o   36.480   4.7938   18.936   4.4564   11.595   5.9732   28.152   6.6928   26.619   7.9693   43.615   6.0379 -16.99556 9.998316 
1 1 1  -13  -20   13 o   10.035   4.7369  -3.0706   3.2472   1.2757   4.6504  -7.2062   4.5362   15.403   6.5661   10.416   5.0849 4.986701 8.304844 
1 1 1  -13  -20   14 o   11.245   5.1260  -1.4693   3.3268  -1.8809   4.7633  -1.0773   4.6483   13.314   6.0937   13.655   6.1582 -0.3406353 8.663505 
1 1 1  -13  -20   15 o   27.996   7.9717   13.004   6.1089   13.004   6.1089   0.0000   0.0000   27.996   7.9717  ?   ?  0.000000 7.971742 
1 1 1  -13  -19    1 o   16.803   6.3919   3.2872   3.8797   3.3317   5.9316   3.2539   5.1290   18.753   7.6561   17.957   7.1951 0.7962570 10.50648 
1 1 1  -13  -19    2 o   21.761   6.4041   7.0009   3.8834   2.3662   5.6487   11.154   5.3475   17.747   7.3804   26.948   7.3811 -9.201050 10.43795 
1 1 1  -13  -19    3 o   26.253   8.7504   10.803   7.0293   10.803   7.0293   0.0000   0.0000   26.253   8.7504  ?   ?  0.000000 8.750358 
1 1 1  -13  -19    5 o   20.525   6.2136   6.1315   3.6164   15.339   6.0315   0.9632   4.5187   31.701   7.4172   15.309   6.4978 16.39176 9.860857 
1 1 1  -13  -19    6 o   60.102   5.4417   50.853   8.4485   50.853   8.4485   0.0000   0.0000   60.102   5.4417  ?   ?  0.000000 5.441715 
1 1 1  -13  -19    7 o   35.623   4.6364   17.671   4.2110   19.847   6.4964   16.094   5.5302   36.393   7.0904   32.935   6.6585 3.457264 9.726713 
1 1 1  -13  -19    8 o   16.819   5.9817   3.6624   3.3042   3.1546   5.3047   3.9842   4.2235   18.109   7.2958   17.972   6.7052 0.1370144 9.908945 
1 1 1  -13  -19    9 o   45.289   3.9438   27.991   4.6180   22.444   6.3923   34.047   6.6787   39.121   6.4840   49.179   5.2830 -10.05803 8.363741 
1 1 1  -13  -19   10 o   65.692   3.5182   58.256   6.0138   44.639   8.3976   72.590   8.6162   55.892   5.8395   72.553   4.5708 -16.66135 7.415670 
1 1 1  -13  -19   11 o   20.903   6.1638   6.4332   3.5942   1.0160   5.0905   11.819   5.0755   16.016   6.8498   27.856   6.9887 -11.83936 9.785803 
1 1 1  -13  -19   12 o   51.641   3.8428   36.391   5.1453   28.292   6.9764   46.051   7.6192   43.978   6.2502   57.175   5.1583 -13.19701 8.103916 
1 1 1  -13  -19   13 o   35.159   4.6703   17.385   4.1821   12.993   5.6059   22.898   6.2803   28.835   7.4057   39.355   6.3248 -10.52018 9.738923 
1 1 1  -13  -19   14 o   40.445   4.1986   22.696   4.3701   14.429   5.8075   33.489   6.6354   30.309   7.4012   48.383   5.3405 -18.07414 9.126854 
1 1 1  -13  -19   15 o   31.983   4.9389   14.638   3.9923   9.7999   5.5193   19.947   5.7819   24.783   7.7086   36.528   6.2880 -11.74493 9.947902 
1 1 1  -13  -19   16 o   32.865   4.8836   15.472   4.0641   6.8101   5.4186   26.610   6.1446   21.275   7.6501   42.668   5.6536 -21.39260 9.512488 
1 1 1  -13  -19   18 o   17.567   5.7848   4.4775   3.0756   2.0028   4.2659   7.1561   4.4382   15.551   6.4360   21.469   6.9422 -5.917540 9.466584 
1 1 1  -13  -18    1 o   12.944   5.4893   0.4557   3.2206  -1.9205   4.8816   2.2872   4.2856   13.831   6.2674   16.323   6.5641 -2.492061 9.075649 
1 1 1  -13  -18    3 o   53.980   3.7907   39.331   5.3098   43.470   8.2901   36.453   6.9143   55.595   5.7951   51.203   5.2448 4.391277 7.816055 
1 1 1  -13  -18    4 o   57.564   3.6731   44.597   5.4930   42.001   8.1919   46.717   7.4042   54.647   5.8302   58.252   4.9130 -3.604897 7.624239 
1 1 1  -13  -18    5 o   47.323   3.8558   30.281   4.7237   26.270   7.0700   33.515   6.3488   42.716   6.5464   49.243   5.0066 -6.526440 8.241385 
1 1 1  -13  -18    6 o   42.210   4.1227   24.247   4.4866   20.584   6.7185   27.196   6.0275   37.400   7.1391   44.149   5.3361 -6.749352 8.912951 
1 1 1  -13  -18    7 o   56.213   3.6513   42.517   5.3312   37.157   7.9110   46.977   7.2157   51.254   6.0254   58.508   4.7638 -7.254074 7.681103 
1 1 1  -13  -18    8 o   47.742   3.8399   30.826   4.7470   26.853   6.9697   34.263   6.4833   43.273   6.3568   49.738   5.0618 -6.465313 8.125943 
1 1 1  -13  -18    9 o   53.036   3.6106   37.874   4.9711   25.385   6.8947   51.396   7.1740   41.937   6.5061   61.321   4.5115 -19.38344 7.917274 
1 1 1  -13  -18   10 o   28.469   5.1274   11.455   3.6719   3.4328   5.3286   18.708   5.0669   18.540   7.3651   36.375   5.5060 -17.83543 9.195745 
1 1 1  -13  -18   11 o   44.283   3.9156   26.649   4.4816   25.392   6.8297   27.599   5.9391   41.877   6.4522   44.420   5.2193 -2.542870 8.298916 
1 1 1  -13  -18   12 o   47.231   3.7783   30.250   4.6213   24.121   6.6549   35.958   6.4224   40.714   6.4759   50.908   4.8910 -10.19414 8.115370 
1 1 1  -13  -18   13 o   11.567   5.0169  -0.1145   2.8053  -3.8657   4.2076   2.8873   3.7640   11.531   5.4275   16.292   6.2721 -4.761427 8.294348 
1 1 1  -13  -18   14 o   61.835   3.3763   51.472   5.4316   43.143   7.6399   59.985   7.7237   55.351   5.3521   66.010   4.5074 -10.65869 6.997239 
1 1 1  -13  -18   16 o   34.659   4.3838   16.759   3.8791   5.8189   4.9386   34.380   6.2677   20.304   7.3032   49.438   4.9200 -29.13370 8.805839 
1 1 1  -13  -18   17 o   14.122   5.5123   2.0482   2.9385   2.8002   4.1334   1.2798   4.1783   16.356   6.4902   14.934   6.2884 1.421508 9.036942 
1 1 1  -13  -18   18 o   38.790   3.8333   20.761   3.8324   15.771   5.1349   27.036   5.7581   32.324   6.3095   43.409   5.1817 -11.08487 8.164544 
1 1 1  -13  -18   19 o   18.485   6.4970   4.8843   3.8872   7.4657   4.5460  -2.1370   7.4973   21.932   7.0191   16.486   7.5820 5.446522 10.33222 
1 1 1  -13  -17    1 o   15.939   5.7591   3.0447   3.0753   4.2816   4.8464   2.2109   3.9790   19.136   7.1741   16.006   6.3626 3.130022 9.589040 
1 1 1  -13  -17    2 o   33.962   4.8022   15.900   4.1405   16.688   6.3251   15.310   5.4771   33.718   7.3873   32.575   6.6629 1.142792 9.948185 
1 1 1  -13  -17    3 f   41.832   4.1146   23.672   4.4368   25.064   7.0324   22.752   5.7185   41.957   6.6391   40.436   5.5626 1.521042 8.661455 
1 1 1  -13  -17    4 o   41.401   6.8756   24.521   7.1730   24.521   7.1730   0.0000   0.0000   41.401   6.8756  ?   ?  0.000000 6.875573 
1 1 1  -13  -17    5 o   34.895   4.4768   16.633   3.9856   15.786   6.2270   17.220   5.1873   32.828   7.4359   34.986   5.8864 -2.158485 9.483760 
1 1 1  -13  -17    6 o   18.848   5.8841   4.8970   3.2125   3.0176   5.3484   5.9578   4.0180   18.460   7.3645   20.715   6.5957 -2.254917 9.886282 
1 1 1  -13  -17    7 o   38.799   4.0451   20.361   4.0384   21.663   6.3777   19.489   5.2177   39.044   6.4821   37.414   5.5047 1.630856 8.504060 
1 1 1  -13  -17    8 o   23.678   5.4884   7.9574   3.3276   5.8241   5.4737   9.2079   4.1909   21.302   7.6854   25.273   6.3560 -3.970812 9.973153 
1 1 1  -13  -17    9 o   26.259   5.0071   9.6549   3.3084   8.2714   5.1466   10.629   4.3189   23.946   7.4431   27.180   6.2192 -3.234108 9.699357 
1 1 1  -13  -17   10 o   76.425   4.3104   78.945   8.5678   0.0000   0.0000   78.945   8.5678  ?   ?    76.425   4.3104 0.000000 4.310378 
1 1 1  -13  -17   11 o   55.250   3.5049   40.893   5.0310   27.818   7.2766   52.868   6.9635   44.141   6.5076   62.468   4.2946 -18.32679 7.796992 
1 1 1  -13  -17   12 o   55.244   3.4117   40.869   4.8980   38.536   7.2065   42.872   6.6773   52.720   5.3064   56.024   4.6046 -3.304573 7.025655 
1 1 1  -13  -17   13 o   12.785   5.2713   0.8950   2.8465   3.2632   4.8108  -0.3808   3.5309   17.923   7.0366   12.747   5.5767 5.176437 8.978549 
1 1 1  -13  -17   15 o   24.188   5.3769   8.4166   3.3085   9.6635   5.0834   7.5003   4.3577   25.315   7.2922   22.557   6.8190 2.757555 9.983743 
1 1 1  -13  -17   16 o   44.176   5.2897   27.479   5.9812   27.479   5.9812   0.0000   0.0000   44.176   5.2897  ?   ?  0.000000 5.289655 
1 1 1  -13  -17   17 o   42.717   3.6193   24.787   3.9996   20.913   5.3817   29.565   5.9777   38.231   5.5526   45.864   5.0758 -7.632900 7.523001 
1 1 1  -13  -17   18 o   13.786   5.3644   1.9180   2.7763   0.1193   3.6791   4.2968   4.2309   13.251   5.7463   18.183   6.7254 -4.932123 8.845931 
1 1 1  -13  -17   19 o   47.060   3.2697   29.996   3.9935   22.713   5.2445   40.045   6.1606   39.862   5.1590   53.630   4.4386 -13.76775 6.805587 
1 1 1  -13  -16    1 o   29.760   5.1289   12.271   3.8423   14.027   5.8526   10.941   5.0938   31.118   7.3237   27.539   7.0520 3.578308 10.16696 
1 1 1  -13  -16    2 o   40.019   4.2055   21.603   4.3295   20.074   6.7489   22.673   5.6438   37.477   7.1566   40.580   5.4645 -3.102657 9.004332 
1 1 1  -13  -16    3 o   42.896   4.0075   24.709   4.4374   24.368   6.9860   24.939   5.7452   41.633   6.6490   42.681   5.2660 -1.047771 8.481770 
1 1 1  -13  -16    4 o   20.203   5.8546   5.6861   3.2679   1.4909   5.1146   8.5801   4.2481   16.987   7.0401   24.558   6.5162 -7.570663 9.592896 
1 1 1  -13  -16    5 o   48.717   3.7608   31.707   4.7476   36.573   7.4526   28.383   6.1591   51.663   5.6142   45.578   5.2717 6.084641 7.701326 
1 1 1  -13  -16    6 o   20.926   5.8494   6.1372   3.3207   7.1254   5.1727   5.4444   4.3310   22.833   7.5014   20.333   6.8685 2.499498 10.17091 
1 1 1  -13  -16    7 o   11.132   4.9413  -0.8862   2.8679  -1.4630   4.4574  -0.4788   3.7462   13.697   6.1151   13.210   5.7628 0.4870214 8.402622 
1 1 1  -13  -16    8 o   40.397   3.9606   21.928   4.1246   21.689   6.2647   22.112   5.4799   39.354   6.3087   40.108   5.3664 -0.7535858 8.282364 
1 1 1  -13  -16    9 o   39.573   4.0087   21.080   4.0857   16.870   6.0872   24.531   5.5116   34.308   7.0304   42.357   5.0842 -8.049400 8.676149 
1 1 1  -13  -16   10 o   41.409   3.9105   23.047   4.1788   26.346   6.4894   20.711   5.4619   43.577   5.8501   38.670   5.5691 4.907288 8.077032 
1 1 1  -13  -16   11 o   17.270   5.7385   3.9256   3.0240  -0.0859   4.7206   6.7175   3.9381   15.079   6.5240   21.811   6.4576 -6.731524 9.179484 
1 1 1  -13  -16   12 o   33.774   4.2704   15.528   3.6824   10.616   5.4418   19.677   5.0014   26.939   7.4730   37.736   5.2145 -10.79718 9.112419 
1 1 1  -13  -16   14 o   12.762   5.1466   1.1403   2.6425   1.7067   4.2211   0.7752   3.3886   15.795   6.4546   13.628   5.6960 2.166662 8.608555 
1 1 1  -13  -16   15 o   21.510   5.3540   6.6079   2.9957   6.0914   4.5139   7.0145   4.0047   20.927   7.0123   22.038   6.5084 -1.111374 9.567245 
1 1 1  -13  -16   16 o   19.320   5.4910   5.3251   2.9011   1.4104   4.1256   9.1548   4.0805   15.289   6.3285   25.021   6.2601 -9.732385 8.901660 
1 1 1  -13  -16   17 o   28.513   4.5437   11.340   3.2698   11.705   4.8509   11.035   4.4266   28.059   6.7105   27.394   6.3166 0.6645718 9.215781 
1 1 1  -13  -16   18 o   28.882   4.2407   11.565   3.1033   8.6504   4.4130   14.417   4.3650   24.056   6.7498   31.760   5.4594 -7.704575 8.681282 
1 1 1  -13  -16   19 o   17.223   5.3480   4.2001   2.6578   4.2395   4.0130   4.1693   3.5474   18.039   6.5694   17.628   6.2055 0.4111080 9.036865 
1 1 1  -13  -16   20 o   16.736   5.1456   3.9903   2.4674   4.9630   3.6911   3.2045   3.3174   18.682   6.3407   16.071   5.9531 2.610945 8.697330 
1 1 1  -13  -15    1 o   30.326   5.2836   12.691   4.0323   9.5517   6.1849   15.012   5.3179   26.075   8.1684   32.676   6.4607 -6.601030 10.41453 
1 1 1  -13  -15    2 o   18.941   6.0629   4.7911   3.3917   6.5079   5.8026   3.9002   4.1801   22.606   7.9382   18.390   6.7036 4.216406 10.39008 
1 1 1  -13  -15    3 o   20.236   6.0889   5.6195   3.4804   3.1313   5.5061   7.2752   4.4916   19.012   7.5076   22.901   6.9230 -3.888830 10.21233 
1 1 1  -13  -15    4 o   50.899   3.7107   34.471   4.8984   34.082   7.3665   34.779   6.5585   49.970   5.7498   50.744   5.0147 -0.7738724 7.629344 
1 1 1  -13  -15    5 o   60.198   3.5309   48.068   5.5266   42.638   8.0121   52.996   7.6332   56.037   5.5478   62.857   4.6837 -6.819759 7.260516 
1 1 1  -13  -15    6 o   21.025   5.9594   6.1423   3.4220   2.4188   5.1168   9.1554   4.6029   17.909   7.1829   25.445   6.7977 -7.535580 9.889549 
1 1 1  -13  -15    7 o   40.161   4.1312   21.640   4.2710   20.405   6.4415   22.609   5.7056   38.177   6.7055   40.649   5.5172 -2.472702 8.683538 
1 1 1  -13  -15    8 o   40.844   3.9180   22.324   4.1279   25.530   6.4014   20.042   5.4007   43.110   5.8359   38.203   5.5776 4.907116 8.072657 
1 1 1  -13  -15    9 o   36.619   4.2893   18.085   4.0241   15.493   6.2475   19.923   5.2608   32.883   7.4480   38.110   5.4402 -5.227737 9.223297 
1 1 1  -13  -15   10 o   53.993   3.4623   38.733   4.8563   44.198   7.4310   34.659   6.4159   57.167   5.0286   50.615   4.9158 6.551830 7.032189 
1 1 1  -13  -15   12 o   37.351   4.5863   18.948   4.3796   30.117   8.7692   15.236   5.0552   45.938   7.5735   32.945   6.1003 12.99325 9.724736 
1 1 1  -13  -15   13 o   23.148   5.1710   7.5128   3.0471   9.4250   5.0119   6.3914   3.8379   25.595   7.1972   21.361   6.3864 4.233883 9.622127 
1 1 1  -13  -15   14 o   86.188   3.0171   98.268   6.7910   92.872   9.8469  103.163   9.3780   82.988   4.5610   87.835   4.0884 -4.847366 6.125138 
1 1 1  -13  -15   15 o   42.398   3.5430   24.097   3.8870   21.708   5.9373   25.888   5.1421   39.307   5.9719   43.587   4.5861 -4.280888 7.529708 
1 1 1  -13  -15   16 o   32.246   3.9763   14.145   3.2776   11.334   5.1339   16.078   4.2583   27.756   7.0646   34.066   4.9299 -6.309130 8.614707 
1 1 1  -13  -15   17 o   35.651   3.7416   17.213   3.4316   20.018   5.1830   15.023   4.5789   37.792   5.4056   32.578   5.5829 5.213612 7.771065 
1 1 1  -13  -15   18 o   46.443   4.8444   29.826   5.7892   29.826   5.7892   0.0000   0.0000   46.443   4.8444  ?   ?  0.000000 4.844362 
1 1 1  -13  -15   19 o   38.052   3.3542   19.534   3.2991   18.338   4.9069   20.521   4.4567   35.975   5.3889   38.523   4.5157 -2.547840 7.030726 
1 1 1  -13  -15   20 o   10.804   4.5706   0.2993   2.2241   0.4646   3.3870   0.1740   2.9490   13.156   5.6058   12.104   5.1961 1.051076 7.643617 
1 1 1  -13  -15   21 o   39.142   6.7168   22.960   6.6187   22.960   6.6187   0.0000   0.0000   39.142   6.7168  ?   ?  0.000000 6.716825 
1 1 1  -13  -14    1 o   26.369   5.6972   9.6645   3.8088   7.0864   5.8860   11.522   4.9957   23.416   8.0067   28.612   6.7881 -5.196669 10.49689 
1 1 1  -13  -14    2 o  109.312   3.2125  157.316   9.1706  141.809   12.691  174.262   13.266  103.301   4.7043  114.626   4.4318 -11.32414 6.463106 
1 1 1  -13  -14    3 o   34.612   4.5972   16.163   4.0526   14.227   6.1365   17.660   5.3970   31.717   7.5224   35.841   5.9766 -4.124018 9.607572 
1 1 1  -13  -14    4 o   90.443   3.2442  107.669   7.6626  103.022   11.100  111.899   10.591   87.910   4.8537   91.891   4.4134 -3.981117 6.560234 
1 1 1  -13  -14    5 o   68.640   3.3481   62.046   6.0016   54.831   8.6109   68.861   8.3692   63.946   5.2014   71.939   4.4770 -7.992989 6.862823 
1 1 1  -13  -14    6 o   13.142   5.3852   0.8471   2.9483   1.6259   4.8192   0.3812   3.7272   16.899   6.9003   14.056   5.9301 2.842527 9.098335 
1 1 1  -13  -14    7 o   11.525   5.1143  -1.0056   3.0698  -2.7356   5.0840  -0.0130   3.8510   14.046   6.3772   13.907   5.9529 0.1395149 8.723906 
1 1 1  -13  -14    8 o   42.809   3.8625   24.414   4.2717   16.311   6.1287   32.070   5.9571   34.057   7.1200   48.894   4.7242 -14.83739 8.544687 
1 1 1  -13  -14    9 o   30.066   4.7962   12.320   3.6393   16.029   5.5050   9.4406   4.8504   33.916   6.4511   25.897   7.0034 8.018238 9.521727 
1 1 1  -13  -14   11 o   51.018   3.5167   34.558   4.6569   32.646   7.0273   36.056   6.2184   48.963   5.5962   51.805   4.6457 -2.841923 7.273243 
1 1 1  -13  -14   12 o   32.539   4.2514   14.310   3.5263   14.444   5.3587   14.207   4.6832   31.999   6.6304   31.975   5.8230 0.2488899E-01 8.824328 
1 1 1  -13  -14   13 o   44.727   3.4698   26.628   4.0212   35.372   6.6175   21.509   5.0633   51.101   5.0236   39.749   4.9876 11.35214 7.079033 
1 1 1  -13  -14   14 o   46.376   3.3509   28.607   4.0310   31.772   6.1986   26.287   5.3063   48.375   4.9775   44.058   4.6836 4.317173 6.834625 
1 1 1  -13  -14   15 o   64.170   3.0170   54.415   5.0558   56.940   7.6456   52.453   6.7399   65.014   4.5314   62.544   4.1500 2.469841 6.144581 
1 1 1  -13  -14   16 o   66.141   3.0114   57.874   5.2015   59.676   7.7830   56.421   6.9925   66.489   4.5089   64.804   4.1536 1.685616 6.130524 
1 1 1  -13  -14   17 o   13.769   4.9881   2.1940   2.3093   1.8349   4.0217   2.3706   2.8206   15.694   6.3419   14.707   5.4810 0.9865427 8.382223 
1 1 1  -13  -14   18 o   10.522   4.4667   0.1648   2.1359  -0.0371   3.5614   0.2782   2.6691   13.138   5.6753   11.787   4.9980 1.350317 7.562351 
1 1 1  -13  -14   19 o   40.855   3.2330   22.388   3.4212   16.842   4.8977   27.673   4.7810   34.453   5.6385   45.101   4.1040 -10.64817 6.973928 
1 1 1  -13  -14   20 o   18.623   4.6802   4.9303   2.2735   3.3415   3.6053   5.9792   2.9294   16.713   6.2030   20.368   5.4143 -3.654438 8.233574 
1 1 1  -13  -14   21 o   32.768   3.4135   14.566   2.8781   7.0697   3.9825   22.761   4.1642   21.868   6.4983   40.797   3.9583 -18.92933 7.608914 
1 1 1  -13  -13    1 o   80.150   3.3514   84.475   7.0150   82.715   10.413   85.937   9.4924   78.795   5.0874   80.484   4.5347 -1.688354 6.815014 
1 1 1  -13  -13    2 o   8.5472   4.1603  -5.2624   2.9737  -3.6215   4.5539  -6.4824   3.9265   12.648   5.8499   10.002   4.8479 2.646635 7.597582 
1 1 1  -13  -13    3 o   48.984   3.8628   31.800   4.9012   27.963   7.0029   35.485   6.8620   45.409   6.0563   51.474   5.1748 -6.065063 7.965991 
1 1 1  -13  -13    4 o   33.950   4.6594   15.515   4.0221   16.337   6.4170   14.983   5.1619   34.205   7.3988   32.991   6.2193 1.213787 9.665532 
1 1 1  -13  -13    5 o   46.037   3.9398   28.127   4.6911   27.289   7.0802   28.782   6.2631   44.809   6.2179   46.285   5.2757 -1.475998 8.154495 
1 1 1  -13  -13    6 o   53.679   3.6021   38.083   5.0202   34.377   7.1067   41.774   7.0926   50.581   5.4671   55.955   4.9032 -5.374348 7.343729 
1 1 1  -13  -13    7 o   25.653   5.5457   9.0801   3.6070   6.9521   5.5697   10.617   4.7337   23.233   7.7893   27.607   6.6457 -4.374502 10.23903 
1 1 1  -13  -13    8 o   17.307   5.8935   3.7115   3.1889   12.342   5.2758  -1.2566   4.0029   29.722   6.9253   13.196   5.8488 16.52634 9.064684 
1 1 1  -13  -13   10 o   88.891   3.0883  103.884   7.1692   91.977   9.8207  117.469   10.490   83.196   4.5372   94.235   4.2624 -11.03854 6.225323 
1 1 1  -13  -13   11 o   14.752   5.5604   2.1704   2.9189   1.4434   4.4617   2.7144   3.8595   16.222   6.6334   16.719   6.3715 -0.4972343 9.197720 
1 1 1  -13  -13   12 o   25.273   5.1324   8.8213   3.2718   6.8123   4.8902   10.449   4.4022   22.542   7.2869   27.307   6.3012 -4.764704 9.633483 
1 1 1  -13  -13   13 o   65.387   3.1029   56.339   5.2985   44.961   7.2317   69.526   7.7854   57.853   4.8307   72.270   4.1423 -14.41637 6.363554 
1 1 1  -13  -13   14 o   68.788   4.4732   63.309   7.9921   63.309   7.9921   0.0000   0.0000   68.788   4.4732  ?   ?  0.000000 4.473220 
1 1 1  -13  -13   15 o   40.928   3.4601   22.321   3.6636   18.821   5.4327   25.240   4.9615   36.860   5.8383   43.268   4.4545 -6.408096 7.343639 
1 1 1  -13  -13   16 o   80.188   4.2720   86.084   8.9139   86.084   8.9139   0.0000   0.0000   80.188   4.2720  ?   ?  0.000000 4.272045 
1 1 1  -13  -13   17 o   46.815   3.1995   29.152   3.8882   26.559   5.8324   31.227   5.2166   44.024   5.1715   48.151   4.1902 -4.127068 6.655968 
1 1 1  -13  -13   18 f   38.607   3.3679   19.951   3.3616   15.428   4.9423   23.845   4.5857   33.039   5.9467   41.947   4.2445 -8.908028 7.306115 
1 1 1  -13  -13   19 o   46.178   2.9575   28.390   3.5478   32.039   5.5809   25.915   4.5960   48.498   4.4563   43.734   4.0709 4.764210 6.035750 
1 1 1  -13  -13   20 o   43.971   2.9379   25.793   3.3543   21.032   4.8188   30.269   4.6719   38.971   4.8390   47.319   3.8130 -8.348309 6.160696 
1 1 1  -13  -13   22 o   28.714   5.3227   11.819   3.8444   11.819   3.8444   0.0000   0.0000   28.714   5.3227  ?   ?  0.000000 5.322687 
1 1 1  -13  -12    1 o   76.382   3.3480   76.621   6.6783   72.009   9.5776   80.986   9.3170   73.622   5.0113   78.202   4.5821 -4.580460 6.790310 
1 1 1  -13  -12    2 o   75.493   3.3417   74.835   6.5882   77.418   9.8504   72.745   8.8621   76.373   4.9658   74.108   4.6018 2.264473 6.770176 
1 1 1  -13  -12    3 o   21.185   6.0370   6.1155   3.5020   6.7781   5.3604   5.6221   4.6256   22.984   7.6404   21.110   7.0984 1.874475 10.42896 
1 1 1  -13  -12    4 o   69.983   3.2802   64.288   5.9949   67.218   8.8492   61.803   8.1501   71.194   4.7874   68.295   4.5964 2.899284 6.636710 
1 1 1  -13  -12    5 o   74.702   3.2705   73.251   6.3803   65.639   9.0099   80.907   9.0365   70.313   4.9380   78.214   4.4424 -7.901070 6.642202 
1 1 1  -13  -12    6 o   44.724   3.7983   26.492   4.3943   24.509   6.4555   28.203   5.9986   42.555   5.9734   45.908   5.0890 -3.353794 7.847244 
1 1 1  -13  -12    9 o   48.573   3.6176   31.197   4.5560   33.543   6.7692   29.255   6.1601   50.041   5.2585   46.726   5.1327 3.314205 7.348242 
1 1 1  -13  -12   10 o   17.289   5.7810   3.7638   3.0678   5.6958   4.9182   2.5334   3.9250   21.367   7.3188   16.661   6.4073 4.705555 9.727205 
1 1 1  -13  -12   11 o   55.027   3.3037   39.948   4.7256   36.784   6.7010   43.078   6.6651   52.454   4.9503   56.903   4.5224 -4.449329 6.705059 
1 1 1  -13  -12   12 o  109.842   3.0037  158.515   8.6163  149.585   11.960  168.152   12.424  106.360   4.3058  112.797   4.2177 -6.436646 6.027320 
1 1 1  -13  -12   13 o  110.669   2.9817  161.010   8.6176  161.241   12.276  160.786   12.100  110.361   4.2595  110.225   4.2035 0.1360397 5.984343 
1 1 1  -13  -12   14 o   13.868   5.2498   1.8835   2.6091  -0.5538   3.8988   3.8603   3.5113   13.508   5.8863   17.751   6.1784 -4.242482 8.533516 
1 1 1  -13  -12   15 o   60.738   3.0560   48.731   4.8318   40.849   6.7332   57.100   6.9379   55.144   4.7211   65.476   4.0777 -10.33232 6.238257 
1 1 1  -13  -12   16 o   51.900   3.0885   35.659   4.1672   34.523   6.1414   36.627   5.6730   50.613   4.7000   52.308   4.1880 -1.695274 6.295189 
1 1 1  -13  -12   17 o   22.258   4.8457   6.8957   2.7368   6.6496   4.2679   7.0676   3.5667   21.899   6.7732   22.392   5.9846 -0.4923344 9.038390 
1 1 1  -13  -12   18 f   30.564   3.6234   12.579   2.8359   6.5822   4.1824   17.683   3.8583   21.712   6.7033   36.155   4.1623 -14.44372 7.890419 
1 1 1  -13  -12   19 o   26.759   3.9347   9.7620   2.6675   4.2809   4.0421   13.991   3.5504   18.525   6.6131   31.996   4.3628 -13.47155 7.922516 
1 1 1  -13  -12   20 o   22.870   4.1943   7.2459   2.4127   8.4291   3.9268   6.5283   3.0581   24.141   6.1970   21.395   5.4562 2.745733 8.256727 
1 1 1  -13  -12   21 o   59.294   5.9141   49.549   9.0356   49.549   9.0356   0.0000   0.0000   59.294   5.9141  ?   ?  0.000000 5.914079 
1 1 1  -13  -12   22 o   42.576   4.1698   24.820   4.5768   24.820   4.5768   0.0000   0.0000   42.576   4.1698  ?   ?  0.000000 4.169751 
1 1 1  -13  -11    1 o   58.139   4.9659   44.933   7.4675   0.0000   0.0000   44.933   7.4675  ?   ?    58.139   4.9659 0.000000 4.965919 
1 1 1  -13  -11    2 o   43.345   4.0805   24.926   4.5647   23.013   6.6508   26.629   6.2764   41.155   6.3958   44.538   5.5140 -3.383484 8.444564 
1 1 1  -13  -11    3 o   41.621   4.0680   22.995   4.3651   21.840   6.5733   23.905   5.8383   40.045   6.5092   42.185   5.4253 -2.140228 8.473650 
1 1 1  -13  -11    4 o  111.193   3.1536  162.141   9.1575  155.830   12.934  168.485   12.967  108.754   4.5540  113.119   4.3896 -4.365601 6.325095 
1 1 1  -13  -11    5 o   51.352   5.3836   35.235   7.1125   35.235   7.1125   0.0000   0.0000   51.352   5.3836  ?   ?  0.000000 5.383632 
1 1 1  -13  -11    8 o   90.024   3.0763  106.282   7.2324  115.854   10.796   98.489   9.7412   93.777   4.4084   86.481   4.3132 7.296600 6.167451 
1 1 1  -13  -11    9 o   29.957   4.8084   12.134   3.6346   12.450   5.3868   11.870   4.9245   29.951   7.0108   29.290   6.5965 0.6609573 9.626273 
1 1 1  -13  -11   10 f   53.219   3.3442   37.333   4.6242   40.027   6.7582   34.962   6.3410   54.856   4.7648   51.236   4.7948 3.620647 6.759683 
1 1 1  -13  -11   11 o   94.886   3.0124  118.132   7.4647  112.458   10.469  124.001   10.647   92.340   4.3412   96.993   4.2033 -4.653572 6.042666 
1 1 1  -13  -11   12 o   40.025   3.7906   21.275   3.9150   18.647   5.6666   23.674   5.4153   36.946   6.0849   41.989   5.0392 -5.043037 7.900595 
1 1 1  -13  -11   13 o   54.733   3.1912   39.498   4.5416   36.027   6.5023   42.805   6.3462   51.928   4.8510   56.766   4.3131 -4.838306 6.491176 
1 1 1  -13  -11   14 o   47.353   3.2892   29.643   4.0423   32.620   5.9920   27.157   5.4761   49.382   4.7031   45.013   4.7292 4.369457 6.669682 
1 1 1  -13  -11   15 o   82.233   2.8810   88.901   6.1870   87.023   8.8221   90.718   8.6790   80.952   4.1873   82.806   4.0134 -1.853699 5.800113 
1 1 1  -13  -11   16 o   11.640   4.7909   0.6077   2.3462  -1.2410   3.7367   1.8109   3.0145   12.639   5.6239   14.386   5.5920 -1.747375 7.930888 
1 1 1  -13  -11   17 f   40.552   4.5922   22.216   4.7776   0.0000   0.0000   22.216   4.7776  ?   ?    40.552   4.5922 0.000000 4.592239 
1 1 1  -13  -11   18 o   35.436   3.3376   16.758   3.0523   16.862   4.6068   16.676   4.0751   35.029   5.1932   35.027   4.5633 0.2143860E-02 6.913249 
1 1 1  -13  -11   19 o   35.834   3.2591   17.144   3.0166   12.066   4.2992   22.069   4.2337   29.265   5.8300   40.468   4.0608 -11.20288 7.104861 
1 1 1  -13  -11   21 o   48.851   4.0642   32.306   5.1378   32.306   5.1378   0.0000   0.0000   48.851   4.0642  ?   ?  0.000000 4.064151 
1 1 1  -13  -11   22 f   36.483   2.9504   17.807   2.7870   17.824   4.2088   17.794   3.7192   35.905   4.5939   36.109   4.0119 -0.2035408 6.099076 
1 1 1  -13  -11   23 f   10.791   4.7154  -0.2964   2.5175  -0.2964   2.5175   0.0000   0.0000   10.791   4.7154  ?   ?  0.000000 4.715374 
1 1 1  -13  -10    1 o   45.415   5.9588   27.749   6.8966   27.749   6.8966   0.0000   0.0000   45.415   5.9588  ?   ?  0.000000 5.958763 
1 1 1  -13  -10    2 o  115.663   3.1787  175.359   9.6015  175.202   13.722  175.508   13.440  115.378   4.5540  115.498   4.4558 -0.1201630 6.371265 
1 1 1  -13  -10    3 o  124.811   3.1865  204.192   10.386  193.620   14.428  215.566   14.965  121.295   4.5547  128.002   4.4766 -6.706429 6.386329 
1 1 1  -13  -10    4 o  135.288   3.1976  239.916   11.297  238.524   15.994  241.303   15.959  134.629   4.5492  135.419   4.5126 -0.7904816 6.407761 
1 1 1  -13  -10    6 o  177.947   4.7604  417.111   22.122  437.672   33.919  401.890   29.183  181.282   7.1646  174.049   6.4205 7.232986 9.620526 
1 1 1  -13  -10    7 o  108.555   3.0648  154.449   8.6886  148.925   12.284  159.981   12.291  106.382   4.4215  110.289   4.2675 -3.907387 6.144982 
1 1 1  -13  -10    8 o   92.005   3.0385  110.952   7.3008  109.681   10.477  112.152   10.179   91.288   4.3947   92.339   4.2212 -1.050850 6.093606 
1 1 1  -13  -10    9 o   59.460   3.2738   46.517   5.0640   44.802   7.2809   48.125   7.0481   58.088   4.8438   60.281   4.5097 -2.193542 6.618144 
1 1 1  -13  -10   10 f  113.128   2.9917  167.781   8.8385  185.758   13.237  153.317   11.873  118.789   4.2668  107.930   4.2124 10.85907 5.995862 
1 1 1  -13  -10   11 o  119.493   3.0013  187.228   9.3657  192.696   13.544  182.217   12.965  120.962   4.2876  117.642   4.2200 3.319176 6.015978 
1 1 1  -13  -10   12 o   55.908   3.2142   41.160   4.6732   41.063   6.7374   41.250   6.4874   55.582   4.6853   55.748   4.4941 -0.1669235 6.492229 
1 1 1  -13  -10   13 o   29.776   4.3585   11.936   3.2888   14.830   4.9531   9.6544   4.3984   32.896   5.9861   26.379   6.4406 6.516514 8.792884 
1 1 1  -13  -10   14 o   22.906   4.9124   7.2093   2.8504   12.006   4.4787   3.9434   3.6955   29.492   6.0187   18.129   6.3368 11.36318 8.739552 
1 1 1  -13  -10   15 o  129.904   2.9503  221.667   10.009  213.735   13.982  230.004   14.334  127.167   4.2102  131.937   4.1602 -4.769966 5.918827 
1 1 1  -13  -10   16 o   23.174   4.8887   7.4061   2.8655   8.1815   4.3375   6.8057   3.8170   24.212   6.6542   22.178   6.2967 2.034525 9.161159 
1 1 1  -13  -10   17 o   22.519   4.7123   7.0028   2.6823   10.036   4.0662   4.6664   3.5689   26.776   5.9674   18.900   6.2319 7.876745 8.628261 
1 1 1  -13  -10   18 o   62.245   2.8246   51.030   4.5915   46.597   6.5221   55.385   6.4651   59.015   4.2605   64.499   3.8558 -5.484669 5.746273 
1 1 1  -13  -10   19 o   49.799   2.9116   32.829   3.7702   31.687   5.3171   33.984   5.3467   48.555   4.2356   50.340   4.1027 -1.784935 5.896848 
1 1 1  -13  -10   21 o   37.298   3.0446   18.565   2.9398   14.034   4.2205   22.834   4.0972   31.681   5.2875   41.139   3.8587 -9.457912 6.545808 
1 1 1  -13  -10   22 o   34.869   2.9658   16.257   2.6751   14.035   3.8548   18.322   3.7153   31.777   4.7942   36.720   3.9357 -4.942858 6.202747 
1 1 1  -13  -10   23 o   18.876   3.8811   4.9710   1.8492   0.2953   2.7290   8.9409   2.5146   11.861   5.0424   25.473   3.9045 -13.61253 6.377351 
1 1 1  -13   -9    1 o   46.985   3.8866   29.172   4.7261   37.337   7.3453   23.404   6.1738   52.942   5.3877   41.703   5.8281 11.23937 7.936872 
1 1 1  -13   -9    2 o  132.152   4.5563  229.670   15.725   0.0000   0.0000  229.670   15.725  ?   ?   132.152   4.5563 0.000000 4.556250 
1 1 1  -13   -9    3 o   46.558   3.7876   28.629   4.5654   26.168   6.4496   31.101   6.4633   44.163   5.7270   48.308   5.2054 -4.145020 7.739193 
1 1 1  -13   -9    5 o   48.732   4.2975   31.446   5.4132   30.316   9.4222   32.002   6.6136   47.067   7.9486   49.001   5.2500 -1.933720 9.525852 
1 1 1  -13   -9    6 o   51.890   3.5745   35.482   4.8144   33.980   6.7290   37.057   6.8909   50.520   5.1732   52.801   5.0593 -2.280434 7.235978 
1 1 1  -13   -9    7 o   57.993   3.3074   44.229   4.9882   50.366   7.4003   39.118   6.7529   61.701   4.6263   54.301   4.8118 7.399620 6.675064 
1 1 1  -13   -9    8 o   40.065   3.8918   21.273   4.0206   26.694   6.0374   16.953   5.3896   44.684   5.2755   35.314   6.0625 9.370045 8.036507 
1 1 1  -13   -9    9 o   96.560   2.9843  122.164   7.5253  124.875   10.848  119.649   10.448   97.452   4.2624   95.401   4.1937 2.050468 5.979575 
1 1 1  -13   -9   10 o   48.661   3.5098   31.233   4.4303   26.814   6.2022   35.837   6.3305   44.734   5.4196   51.946   4.7179 -7.211857 7.185441 
1 1 1  -13   -9   11 o  110.968   2.9693  161.404   8.6050  164.315   12.248  158.567   12.092  111.753   4.1968  109.776   4.2179 1.976166 5.950094 
1 1 1  -13   -9   12 o   74.078   2.9397   71.938   5.6871   70.939   8.0337   72.941   8.0517   73.292   4.2151   74.332   4.1646 -1.040085 5.925423 
1 1 1  -13   -9   13 o   38.036   3.7011   19.193   3.6298   17.083   5.1646   21.253   5.1027   35.448   5.7779   39.797   5.0214 -4.349102 7.654991 
1 1 1  -13   -9   14 o   50.186   3.1663   33.195   4.1286   28.794   5.7917   37.742   5.8868   46.422   4.8490   53.336   4.2620 -6.914345 6.455750 
1 1 1  -13   -9   15 o   11.229   4.8293  -0.1757   2.5559  -0.2745   3.7150  -0.0869   3.5220   13.477   5.8093   13.289   5.6908 0.1883898 8.132257 
1 1 1  -13   -9   16 o   60.163   2.9427   47.548   4.6235   42.185   6.4361   53.266   6.6462   56.294   4.4133   63.388   4.0359 -7.094582 5.980392 
1 1 1  -13   -9   17 o   27.019   4.1636   9.8845   2.8435   8.4452   4.1253   11.187   3.9248   24.567   6.3749   28.468   5.4780 -3.901695 8.405219 
1 1 1  -13   -9   18 o   99.027   2.7726  129.020   7.1701  122.070   9.8250  136.939   10.488   95.962   3.9205  101.627   3.9516 -5.664352 5.566456 
1 1 1  -13   -9   19 o   59.010   2.8020   45.874   4.3180   51.263   6.2801   41.041   5.9468   62.008   3.8980   55.381   4.1418 6.627594 5.687569 
1 1 1  -13   -9   21 o   45.299   2.8405   27.224   3.3434   22.494   4.5882   32.579   4.8819   40.702   4.3857   49.269   3.8242 -8.567158 5.818841 
1 1 1  -13   -9   22 o   27.159   3.3813   9.9716   2.3464   7.2069   3.3830   12.534   3.2571   22.415   5.7509   30.230   4.2425 -7.814962 7.146443 
1 1 1  -13   -9   23 o   15.181   4.2974   3.2124   1.7806   2.7773   2.8232   3.4998   2.2946   15.196   5.5137   15.947   4.9720 -0.7508726 7.424451 
1 1 1  -13   -9   24 f   24.216   6.9865   8.8131   4.6628   8.8131   4.6628   0.0000   0.0000   24.216   6.9865  ?   ?  0.000000 6.986471 
1 1 1  -13   -8    1 o   39.126   4.1573   20.324   4.1828   20.705   6.0902   19.984   5.7548   39.122   6.1651   38.471   5.9176 0.6505013 8.545527 
1 1 1  -13   -8    2 o   18.028   6.8979   2.9679   4.5347   2.9679   4.5347   0.0000   0.0000   18.028   6.8979  ?   ?  0.000000 6.897876 
1 1 1  -13   -8    4 o   88.195   5.9550  103.189   13.636   0.0000   0.0000  103.189   13.636  ?   ?    88.195   5.9550 0.000000 5.955022 
1 1 1  -13   -8    5 o  268.461   4.1307  946.349   28.960  941.622   40.594  951.248   41.329  267.059   5.8205  268.382   5.8966 -1.322815 8.285407 
1 1 1  -13   -8    6 o   75.032   3.1265   73.750   6.1262   68.830   8.5481   78.945   8.7842   72.214   4.5560   77.391   4.3641 -5.176025 6.308944 
1 1 1  -13   -8    7 o  120.093   3.0587  188.915   9.5931  182.730   13.256  195.716   13.900  117.930   4.3041  122.038   4.3615 -4.108177 6.127689 
1 1 1  -13   -8    8 o   96.540   2.9994  122.075   7.5619  114.961   10.334  130.274   11.095   93.543   4.2303   99.572   4.2666 -6.029892 6.008236 
1 1 1  -13   -8    9 f   21.291   5.7544   6.1884   3.2758   3.3471   4.6487   8.9910   4.6168   18.561   7.0119   25.582   6.7956 -7.021324 9.764557 
1 1 1  -13   -8   10 o  105.130   2.9977  144.801   8.2303  133.948   11.127  157.910   12.229  100.948   4.2209  109.597   4.2727 -8.649323 6.005975 
1 1 1  -13   -8   11 o   43.903   3.4893   25.447   3.9677   21.177   5.4763   30.165   5.7564   39.687   5.4260   47.633   4.6883 -7.946503 7.170839 
1 1 1  -13   -8   12 o   31.681   4.2649   13.439   3.4390   12.766   5.0123   14.038   4.7271   30.436   6.5033   32.075   5.8593 -1.638046 8.753545 
1 1 1  -13   -8   13 o   33.480   3.9719   14.945   3.4051   15.793   4.8691   14.133   4.7638   34.093   5.6677   32.162   5.8886 1.931061 8.173034 
1 1 1  -13   -8   14 o   42.071   3.4690   23.403   3.7774   26.858   5.4801   20.275   5.2140   44.863   4.7496   38.799   5.2832 6.064320 7.104275 
1 1 1  -13   -8   15 o   92.344   2.8402  111.842   6.8494  112.267   9.7382  111.426   9.6355   92.311   4.0395   91.971   4.0117 0.3406677 5.693127 
1 1 1  -13   -8   16 o   8.2598   3.9305  -2.9567   2.3232  -3.7145   3.6405  -2.4361   3.0175   10.824   5.0802   10.307   4.7652 0.5173664 6.965282 
1 1 1  -13   -8   17 o   64.133   2.8653   54.029   4.7990   50.921   6.6299   57.450   6.9554   61.932   4.1228   65.812   4.0669 -3.880245 5.791076 
1 1 1  -13   -8   18 o   56.849   2.8897   42.621   4.2761   38.020   5.8372   47.950   6.2818   53.380   4.2218   60.037   4.0299 -6.657307 5.836427 
1 1 1  -13   -8   19 o  116.191   2.7604  177.693   8.3759  181.790   11.816  173.554   11.875  117.078   3.8644  114.344   3.9768 2.734695 5.545195 
1 1 1  -13   -8   21 o   37.667   3.0562   18.889   2.9805   19.399   4.1877   18.366   4.2429   37.824   4.3168   36.726   4.5191 1.097878 6.249600 
1 1 1  -13   -8   22 o   36.241   2.9997   17.524   2.8135   14.628   4.0095   20.332   3.9489   32.511   4.8726   38.767   3.9560 -6.255932 6.276296 
1 1 1  -13   -8   23 o   56.278   3.5780   42.564   5.2314   42.564   5.2314   0.0000   0.0000   56.278   3.5780  ?   ?  0.000000 3.578040 
1 1 1  -13   -8   24 o   11.389   4.0385   1.5552   1.5050   0.3102   2.5853   2.1933   1.8510   11.585   4.9159   13.106   4.4899 -1.521420 6.657704 
1 1 1  -13   -7    1 o   95.168   3.1284  118.621   7.7750  125.114   11.080  112.323   10.913   97.599   4.3470   92.454   4.5199 5.145424 6.271036 
1 1 1  -13   -7    4 o  110.679   3.1109  160.435   8.9917  148.832   12.304  173.736   13.173  106.438   4.4264  115.005   4.3860 -8.567307 6.231411 
1 1 1  -13   -7    5 o  194.434   3.5093  495.548   17.819  499.378   25.235  491.740   25.165  194.809   4.9601  193.306   4.9849 1.502991 7.032254 
1 1 1  -13   -7    6 o   94.978   3.0224  118.133   7.4966  129.026   11.008  108.712   10.237   99.120   4.2526   90.976   4.3089 8.143745 6.054027 
1 1 1  -13   -7    7 o   72.510   3.0865   68.863   5.8446   67.317   8.2132   70.450   8.3187   71.441   4.4240   73.098   4.3778 -1.657524 6.223897 
1 1 1  -13   -7    8 o  128.686   3.0623  216.907   10.291  224.242   14.778  210.000   14.340  130.642   4.3316  126.423   4.3433 4.218864 6.134100 
1 1 1  -13   -7    9 o   33.333   4.2878   14.835   3.6460   11.835   5.1750   17.791   5.1376   29.297   6.8811   36.310   5.5979 -7.013657 8.870468 
1 1 1  -13   -7   10 o   63.843   3.0720   53.398   5.1218   49.959   7.1077   57.113   7.3871   61.482   4.4570   65.781   4.3242 -4.298222 6.209988 
1 1 1  -13   -7   11 o   68.718   4.2923   62.316   7.6643   62.316   7.6643   0.0000   0.0000   68.718   4.2923  ?   ?  0.000000 4.292280 
1 1 1  -13   -7   12 o  107.225   2.9129  150.630   8.1566  157.365   11.677  144.212   11.398  109.419   4.0865  104.733   4.1673 4.686180 5.836629 
1 1 1  -13   -7   13 o   54.393   3.2043   38.936   4.5316   36.701   6.3277   41.288   6.4927   52.572   4.6571   55.815   4.4923 -3.242985 6.470651 
1 1 1  -13   -7   14 o   45.526   3.4659   27.370   4.0897   24.018   5.6305   31.113   5.9503   42.316   5.2047   48.329   4.7770 -6.012814 7.064595 
1 1 1  -13   -7   15 o  105.907   2.8779  147.073   7.9595  147.678   11.171  146.449   11.344  105.911   4.0389  105.451   4.1192 0.4592438 5.768938 
1 1 1  -13   -7   16 o  110.430   2.8849  159.994   8.3199  156.181   11.389  164.359   12.183  108.866   4.0058  111.635   4.1790 -2.768906 5.788854 
1 1 1  -13   -7   17 o   22.955   4.8137   7.2400   2.7935   10.300   4.1344   4.6698   3.7894   27.257   5.9731   19.171   6.4249 8.086185 8.772584 
1 1 1  -13   -7   18 o   64.605   2.8452   54.853   4.8003   55.719   6.7545   53.970   6.8233   64.787   4.0119   63.730   4.1218 1.057022 5.751958 
1 1 1  -13   -7   19 o   40.298   3.2286   21.555   3.3693   20.177   4.7322   22.973   4.7982   38.598   4.7981   41.299   4.5228 -2.700871 6.593750 
1 1 1  -13   -7   21 o   18.037   4.7223   4.5330   2.2506   3.6999   3.2543   5.2966   3.1157   17.150   5.9492   19.515   5.7344 -2.364801 8.262968 
1 1 1  -13   -7   22 o   18.387   4.6510   4.7372   2.2349   6.7989   3.3173   3.0236   3.0243   21.860   5.7381   15.891   5.7152 5.969390 8.098696 
1 1 1  -13   -7   23 o   26.318   3.4858   9.4015   2.3369   8.7812   3.5048   9.8981   3.1356   24.775   5.5543   26.639   4.6778 -1.864519 7.261630 
1 1 1  -13   -7   24 o   45.529   3.7965   28.107   4.4728   28.107   4.4728   0.0000   0.0000   45.529   3.7965  ?   ?  0.000000 3.796458 
1 1 1  -13   -6    3 o  108.100   4.3709  153.458   12.339  153.458   12.339   0.0000   0.0000  108.100   4.3709  ?   ?  0.000000 4.370863 
1 1 1  -13   -6    4 o  214.110   3.6727  601.033   20.536  604.430   29.128  597.676   28.956  214.277   5.2053  213.077   5.2037 1.200089 7.360277 
1 1 1  -13   -6    5 o  110.171   4.3895  159.421   12.629  159.421   12.629   0.0000   0.0000  110.171   4.3895  ?   ?  0.000000 4.389531 
1 1 1  -13   -6    6 o   80.390   3.0680   84.631   6.4411   80.653   8.9856   88.835   9.2378   78.234   4.4160   82.134   4.3220 -3.899490 6.179058 
1 1 1  -13   -6    7 o   97.477   3.0456  124.431   7.7531  120.867   10.794  128.230   11.144   95.931   4.3084   98.809   4.3186 -2.877495 6.100202 
1 1 1  -13   -6    8 o   65.657   3.1795   56.472   5.4517   53.033   7.6785   59.968   7.7417   63.338   4.6752   67.415   4.4218 -4.076672 6.435012 
1 1 1  -13   -6    9 o  110.001   2.9773  158.461   8.5528  167.084   12.351  150.516   11.855  112.793   4.1931  107.048   4.2407 5.745316 5.963663 
1 1 1  -13   -6   10 o   25.318   5.1108   8.7428   3.2627   6.3733   4.6214   11.098   4.6071   22.130   7.0765   28.410   6.3672 -6.279203 9.519337 
1 1 1  -13   -6   11 o   30.888   4.1989   12.762   3.2993   17.519   4.9737   9.0233   4.4090   36.048   5.4537   25.610   6.5624 10.43732 8.532784 
1 1 1  -13   -6   12 o   79.309   2.9139   82.392   6.0351   79.971   8.4523   84.909   8.6201   77.896   4.1701   80.279   4.1256 -2.382950 5.865973 
1 1 1  -13   -6   13 o  119.662   2.9336  187.627   9.1675  187.316   12.891  187.945   13.040  119.358   4.1357  119.550   4.1766 -0.1919937 5.877700 
1 1 1  -13   -6   14 o   56.840   4.5267   42.833   6.6636   42.833   6.6636   0.0000   0.0000   56.840   4.5267  ?   ?  0.000000 4.526692 
1 1 1  -13   -6   15 o   54.027   3.1609   38.427   4.4404   40.793   6.3521   36.166   6.2097   55.461   4.4224   52.165   4.6055 3.296150 6.384986 
1 1 1  -13   -6   16 o   20.576   5.4587   5.8160   2.9815   3.4634   4.2178   8.1656   4.2152   18.110   6.7117   24.309   6.5098 -6.198854 9.350074 
1 1 1  -13   -6   17 o   94.744   2.8346  117.796   7.0135  117.172   9.8269  118.442   10.013   94.264   3.9919   94.761   4.0461 -0.4969101 5.683794 
1 1 1  -13   -6   18 o   47.622   3.1753   29.964   3.9264   27.255   5.4172   32.963   5.6992   45.095   4.6675   49.692   4.4384 -4.597542 6.440898 
1 1 1  -13   -6   19 o   59.810   2.8874   47.070   4.5100   43.924   6.1198   50.809   6.6721   57.413   4.1087   61.754   4.1614 -4.340912 5.847995 
1 1 1  -13   -6   20 o   77.941   2.7564   79.983   5.6106   79.819   7.8498   80.153   8.0222   77.549   3.8760   77.584   3.9727 -0.3466797E-01 5.550311 
1 1 1  -13   -6   22 o  102.253   3.7687  139.462   10.064  139.462   10.064   0.0000   0.0000  102.253   3.7687  ?   ?  0.000000 3.768708 
1 1 1  -13   -6   23 f   42.944   2.8686   24.550   3.1986   26.288   4.8284   23.191   4.2699   43.954   4.2599   41.360   4.0033 2.593864 5.845726 
1 1 1  -13   -6   24 o   18.564   4.3518   4.8607   2.0730   4.5838   3.1999   5.0609   2.7213   18.171   5.8965   18.833   5.3061 -0.6619740 7.932449 
1 1 1  -13   -6   25 o   10.429   4.5948  -0.4587   2.4346  -0.4587   2.4346   0.0000   0.0000   10.429   4.5948  ?   ?  0.000000 4.594838 
1 1 1  -13   -5    2 o  104.602   3.1154  143.272   8.5104  151.002   12.162  135.856   11.913  107.246   4.3424  101.707   4.4852 5.538933 6.242850 
1 1 1  -13   -5    3 o   78.070   3.1982   79.820   6.5204   77.400   9.0219   82.467   9.4345   76.632   4.5282   79.100   4.5869 -2.467560 6.445483 
1 1 1  -13   -5    4 o  191.254   4.9969  481.099   24.958   0.0000   0.0000  481.099   24.958  ?   ?   191.254   4.9969 0.000000 4.996873 
1 1 1  -13   -5    5 o   52.938   3.5948   36.899   4.9402   38.770   7.1369   35.178   6.8453   54.046   5.1175   51.451   5.1643 2.595345 7.270367 
1 1 1  -13   -5    6 o   25.125   5.4797   8.6356   3.4942   11.173   5.0975   6.3866   4.7990   28.489   6.9202   22.277   7.2205 6.211779 10.00124 
1 1 1  -13   -5    7 o   39.135   3.9903   20.302   4.0212   22.793   5.8111   18.014   5.5701   41.228   5.5373   36.467   6.0616 4.760635 8.210064 
1 1 1  -13   -5    8 o  118.133   3.0463  182.756   9.3979  185.429   13.336  180.119   13.245  118.823   4.2978  117.104   4.3311 1.718941 6.101601 
1 1 1  -13   -5    9 o   52.404   3.2949   36.126   4.4862   40.110   6.6118   32.726   6.1071   55.040   4.6433   49.657   4.7680 5.382904 6.655343 
1 1 1  -13   -5   10 o  160.004   3.1894  335.426   13.327  348.883   19.282  323.118   18.441  162.902   4.5324  156.778   4.5040 6.123688 6.389711 
1 1 1  -13   -5   11 f   39.635   3.7344   20.792   3.8199   18.353   5.5045   23.059   5.3052   36.820   5.9255   41.554   4.9884 -4.733696 7.745746 
1 1 1  -13   -5   12 o  133.830   3.0390  234.654   10.621  240.491   15.110  228.953   14.932  135.263   4.2776  131.967   4.3328 3.295914 6.088621 
1 1 1  -13   -5   13 o  109.625   2.9324  157.450   8.3953  165.157   12.012  150.090   11.738  112.097   4.1033  106.844   4.2068 5.253181 5.876596 
1 1 1  -13   -5   14 o  104.200   2.9390  142.300   7.9975  134.932   10.893  150.915   11.779  101.287   4.1182  107.101   4.2114 -5.813248 5.890270 
1 1 1  -13   -5   15 o   59.323   3.0927   46.284   4.7747   41.159   6.5260   52.187   7.0041   55.696   4.5258   62.803   4.2963 -7.106735 6.240283 
1 1 1  -13   -5   16 o   25.462   5.1231   8.8781   3.2886   3.6063   4.5655   14.563   4.7410   18.676   6.9707   32.655   5.7704 -13.97908 9.049166 
1 1 1  -13   -5   17 o   34.097   4.0729   15.542   3.5549   23.347   5.5469   10.101   4.6310   41.640   5.2152   26.942   6.6275 14.69817 8.433408 
1 1 1  -13   -5   18 o   20.628   5.3044   5.8786   2.8736   7.9301   4.1790   4.0385   3.9577   23.897   6.5166   18.472   6.5490 5.425680 9.238814 
1 1 1  -13   -5   19 o   40.960   3.4169   22.279   3.6217   20.609   4.9696   24.170   5.2889   39.010   4.9927   42.326   4.8738 -3.316082 6.977223 
1 1 1  -13   -5   20 o   53.748   3.0326   38.211   4.2394   35.095   5.8717   41.604   6.1272   51.125   4.4419   55.760   4.2394 -4.635197 6.140336 
1 1 1  -13   -5   21 o   38.658   3.4354   19.951   3.4321   24.398   4.9722   15.905   4.7433   42.451   4.5562   33.858   5.5572 8.592697 7.186239 
1 1 1  -13   -5   23 o   73.363   3.9871   72.496   7.6102   72.496   7.6102   0.0000   0.0000   73.363   3.9871  ?   ?  0.000000 3.987123 
1 1 1  -13   -5   24 o   50.807   4.0822   35.111   5.3708   35.111   5.3708   0.0000   0.0000   50.807   4.0822  ?   ?  0.000000 4.082217 
1 1 1  -13   -5   25 f   25.480   3.4938   8.8821   2.2636   8.0376   3.5486   9.4616   2.9393   23.401   5.8284   25.949   4.5005 -2.548130 7.363759 
1 1 1  -13   -4    2 o   50.578   3.6142   33.694   4.7424   29.848   6.5624   37.899   6.8610   47.317   5.4078   53.464   4.9710 -6.146484 7.345402 
1 1 1  -13   -4    3 f   72.387   3.2256   68.620   6.0976   67.933   8.6112   69.311   8.6355   71.768   4.6191   72.500   4.5845 -0.7326431 6.507979 
1 1 1  -13   -4    4 o   34.469   6.5703   16.212   5.6985   16.212   5.6985   0.0000   0.0000   34.469   6.5703  ?   ?  0.000000 6.570302 
1 1 1  -13   -4    5 o  195.418   3.5308  500.449   18.019  483.496   24.641  519.934   26.418  191.756   4.9205  198.802   5.0884 -7.046494 7.078401 
1 1 1  -13   -4    6 o   78.483   3.0916   80.657   6.3365   80.398   8.9588   80.915   8.9636   78.122   4.4092   78.375   4.3971 -0.2531128 6.227018 
1 1 1  -13   -4    7 o   46.680   3.6786   28.744   4.4481   29.961   6.3999   27.607   6.1866   47.421   5.2562   45.488   5.3077 1.933521 7.469891 
1 1 1  -13   -4    8 o   75.734   3.1057   75.117   6.1425   76.104   8.6523   74.115   8.7218   75.993   4.3783   74.975   4.4748 1.018211 6.260484 
1 1 1  -13   -4    9 o  119.958   3.0597  188.459   9.5852  180.928   13.273  196.668   13.857  117.361   4.3307  122.358   4.3365 -4.997452 6.128593 
1 1 1  -13   -4   10 o  191.921   3.4291  482.828   17.187  499.493   24.898  467.660   23.753  194.814   4.8938  188.525   4.8246 6.289185 6.872166 
1 1 1  -13   -4   11 o   79.330   2.9823   82.426   6.1785   84.850   8.8910   80.163   8.5922   80.251   4.2576   78.000   4.2339 2.250633 6.004436 
1 1 1  -13   -4   12 o  154.261   3.1655  311.843   12.752  309.635   17.871  314.133   18.203  153.444   4.4598  154.542   4.5102 -1.098114 6.342815 
1 1 1  -13   -4   13 o  140.402   3.0614  258.321   11.225  251.111   15.561  266.142   16.207  138.187   4.3120  142.251   4.3628 -4.063721 6.134105 
1 1 1  -13   -4   14 o   55.914   3.2457   41.138   4.7190   35.335   6.4571   47.792   6.9135   51.545   4.8540   60.092   4.4368 -8.546585 6.576205 
1 1 1  -13   -4   15 o   75.657   3.0348   75.063   5.9961   72.405   8.1644   78.176   8.8348   74.037   4.2403   76.903   4.4176 -2.865822 6.123320 
1 1 1  -13   -4   16 o   58.238   3.1876   44.646   4.8297   44.612   6.7198   44.683   6.9462   57.991   4.4717   58.006   4.6239 -0.1525497E-01 6.432427 
1 1 1  -13   -4   17 o   63.923   3.1077   53.657   5.1879   51.220   7.0778   56.487   7.6264   62.132   4.3903   65.237   4.5040 -3.104980 6.289754 
1 1 1  -13   -4   18 o   42.940   3.6324   24.462   4.0352   20.481   5.4932   29.128   5.9469   38.824   5.5782   46.590   4.9641 -7.766144 7.467198 
1 1 1  -13   -4   19 o   60.746   3.0285   48.558   4.8045   49.078   6.7169   48.012   6.8750   60.700   4.2643   59.990   4.4195 0.7103653 6.141346 
1 1 1  -13   -4   20 o   50.009   3.3570   33.186   4.3588   35.743   6.0804   30.482   6.2517   51.569   4.5619   47.410   5.1312 4.159077 6.865869 
1 1 1  -13   -4   21 o   49.693   3.2040   32.787   4.1358   31.242   5.8512   34.329   5.8466   48.039   4.7251   50.462   4.4833 -2.423042 6.513567 
1 1 1  -13   -4   22 o   33.792   3.6860   15.377   3.2001   19.816   4.6764   11.466   4.3887   38.043   4.8147   28.380   6.1027 9.663073 7.773329 
1 1 1  -13   -4   23 o   16.450   6.4805   2.5172   4.0936   4.7478   5.4153  -0.4569   6.2531   20.047   7.5694   16.785   7.3805 3.261917 10.57205 
1 1 1  -13   -4   25 o   11.975   4.6812   1.3136   2.1217  -1.4703   3.2467   3.3888   2.8031   11.239   5.1003   16.002   5.5231 -4.762600 7.517773 
1 1 1  -13   -3    1 o  173.915   3.4193  396.201   15.530  417.150   22.628  377.545   21.353  178.166   4.8631  169.507   4.8237 8.659866 6.849702 
1 1 1  -13   -3    2 o   28.997   5.1554   11.383   3.7609   9.6067   5.2800   13.213   5.3583   26.534   7.3612   31.026   6.8008 -4.491451 10.02187 
1 1 1  -13   -3    3 o  112.588   3.1450  165.966   9.2471  161.236   12.772  171.176   13.405  110.828   4.4129  114.182   4.4956 -3.353462 6.299582 
1 1 1  -13   -3    4 o   97.294   3.1239  123.939   7.9374  122.525   11.085  125.427   11.371   96.610   4.3936   97.741   4.4548 -1.130257 6.256866 
1 1 1  -13   -3    5 o   67.385   4.5930   59.917   8.0345   0.0000   0.0000   59.917   8.0345  ?   ?    67.385   4.5930 0.000000 4.593029 
1 1 1  -13   -3    6 o  130.404   3.1319  222.681   10.666  224.696   15.101  220.675   15.066  130.807   4.4207  129.627   4.4505 1.180588 6.272952 
1 1 1  -13   -3    7 o  107.824   3.0926  152.243   8.7083  147.176   12.132  157.626   12.507  105.862   4.3885  109.558   4.3713 -3.696281 6.194131 
1 1 1  -13   -3    8 o  130.291   3.0968  222.314   10.537  223.079   14.957  221.561   14.847  130.321   4.3947  129.880   4.3773 0.4409027 6.202752 
1 1 1  -13   -3    9 o   66.534   3.1750   57.989   5.5167   64.441   8.0891   52.379   7.5430   69.890   4.4551   62.955   4.6202 6.934959 6.418298 
1 1 1  -13   -3   10 o   41.786   3.8672   23.105   4.1723   22.394   5.8002   23.867   6.0062   40.837   5.5851   42.180   5.5903 -1.343800 7.902180 
1 1 1  -13   -3   11 o  159.770   3.2033  334.483   13.366  328.821   18.671  340.433   19.141  158.138   4.5211  160.898   4.5553 -2.759552 6.418049 
1 1 1  -13   -3   12 o   64.906   3.1613   55.205   5.3585   56.309   7.5717   54.098   7.5844   65.286   4.4678   63.969   4.5701 1.317570 6.391184 
1 1 1  -13   -3   13 o   62.829   3.1350   51.737   5.1440   57.325   7.3536   46.382   7.1982   65.892   4.2970   59.172   4.6968 6.719910 6.365801 
1 1 1  -13   -3   14 o   89.688   2.9809  105.419   6.9819  106.334   9.7811  104.469   9.9693   89.919   4.1652   89.109   4.2840 0.8101349 5.975098 
1 1 1  -13   -3   15 o   64.389   3.2154   54.394   5.4068   44.191   7.0959   68.517   8.3486   57.686   4.7525   71.974   4.4637 -14.28805 6.520038 
1 1 1  -13   -3   16 o   31.985   4.4632   13.745   3.6265   18.854   5.1340   8.6574   5.1233   37.352   5.4215   25.152   7.3427 12.20026 9.127317 
1 1 1  -13   -3   17 o   62.860   3.1831   52.030   5.2083   54.817   7.3407   49.204   7.3910   64.287   4.3988   60.825   4.6891 3.461887 6.429351 
1 1 1  -13   -3   18 o   15.311   5.7620   2.3413   3.1321   1.7838   4.4146   2.9065   4.4446   16.518   6.6552   17.704   6.8156 -1.186401 9.525981 
1 1 1  -13   -3   19 o   15.937   5.7212   2.9221   3.0294   2.2845   4.4181   3.4877   4.1617   16.962   6.7165   17.961   6.6648 -0.9986515 9.462067 
1 1 1  -13   -3   20 o   60.827   3.1364   48.938   4.9652   49.375   6.9735   48.488   7.0713   60.717   4.4284   60.130   4.5365 0.5874443 6.339622 
1 1 1  -13   -3   21 o   15.227   5.5464   2.6379   2.8608  -0.5122   4.1464   5.4997   3.9520   13.879   6.0584   20.181   6.5533 -6.301952 8.924631 
1 1 1  -13   -3   22 o   32.560   4.0976   14.391   3.4070   19.268   5.1792   10.671   4.5236   37.249   5.4887   27.253   6.4552 9.996044 8.473266 
1 1 1  -13   -3   23 o   15.041   5.4644   2.6647   2.7742   1.3239   4.3140   3.6101   3.6225   15.552   6.4573   17.219   6.2461 -1.666725 8.983857 
1 1 1  -13   -3   24 o   9.4632   4.3035  -1.2532   2.3272  -0.6412   3.6047  -1.6907   3.0475   12.626   5.5754   10.720   4.8942 1.905507 7.418788 
1 1 1  -13   -3   25 o   38.983   4.6617   21.188   4.6517   21.188   4.6517   0.0000   0.0000   38.983   4.6617  ?   ?  0.000000 4.661720 
1 1 1  -13   -3   26 o   24.149   7.7329   9.1477   5.5170   9.1477   5.5170   0.0000   0.0000   24.149   7.7329  ?   ?  0.000000 7.732854 
1 1 1  -13   -2    1 o  136.094   3.2459  242.522   11.536  236.409   16.026  249.097   16.620  134.184   4.5733  137.730   4.6207 -3.545959 6.501242 
1 1 1  -13   -2    2 o  111.203   3.1276  161.892   9.0830  164.667   13.031  159.271   12.667  112.003   4.4550  110.159   4.4032 1.843559 6.263823 
1 1 1  -13   -2    3 o  137.828   3.2205  248.739   11.592  240.746   15.974  257.630   16.847  135.414   4.5171  140.067   4.6058 -4.652771 6.451137 
1 1 1  -13   -2    4 o   83.551   3.1981   91.406   6.9782   94.280   9.8464   88.505   9.8911   84.626   4.4712   81.960   4.6402 2.666084 6.443794 
1 1 1  -13   -2    5 o   86.102   6.1442   98.302   13.725   0.0000   0.0000   98.302   13.725  ?   ?    86.102   6.1442 0.000000 6.144160 
1 1 1  -13   -2    6 o   57.618   3.5112   43.662   5.2580   45.633   7.4992   41.756   7.3744   58.707   4.9372   56.115   5.0874 2.592075 7.089231 
1 1 1  -13   -2    7 o  130.597   3.1623  223.370   10.785  232.815   15.600  214.721   14.927  133.129   4.4871  127.854   4.4706 5.275124 6.334034 
1 1 1  -13   -2    8 o  169.626   3.3356  376.991   14.776  376.297   20.730  377.708   21.067  169.187   4.6918  169.488   4.7597 -0.3003845 6.683386 
1 1 1  -13   -2    9 o  109.882   3.0544  158.128   8.7649  157.568   12.447  158.678   12.344  109.521   4.3520  109.913   4.3005 -0.3927536 6.118322 
1 1 1  -13   -2   10 o  134.753   3.1276  237.871   11.007  244.509   15.765  231.558   15.374  136.400   4.4256  132.737   4.4351 3.663391 6.265437 
1 1 1  -13   -2   11 o  123.590   3.0481  200.086   9.8380  203.381   13.954  196.829   13.872  124.408   4.2950  122.380   4.3405 2.028397 6.106292 
1 1 1  -13   -2   12 o  116.991   3.0194  179.306   9.2252  179.482   12.907  179.122   13.190  116.864   4.2292  116.730   4.3269 0.1347275 6.050422 
1 1 1  -13   -2   13 o   80.290   3.1063   84.484   6.5132   84.856   9.0721   84.089   9.3567   80.210   4.3472   79.816   4.5073 0.3940125 6.262115 
1 1 1  -13   -2   14 o   75.018   3.1159   73.780   6.1044   86.866   8.9567   62.429   8.3419   81.152   4.2409   68.679   4.6789 12.47352 6.314896 
1 1 1  -13   -2   15 o   38.554   4.0162   19.761   3.9843   19.542   5.4789   20.007   5.8046   38.001   5.6964   38.394   5.9842 -0.3932610 8.261962 
1 1 1  -13   -2   16 o   74.151   3.1217   72.154   6.0450   67.056   8.2684   78.007   8.8601   71.163   4.4719   76.782   4.4375 -5.619354 6.299961 
1 1 1  -13   -2   17 o   64.735   3.1982   55.048   5.4068   52.629   7.4412   57.752   7.8694   62.946   4.5575   65.943   4.5984 -2.997078 6.474260 
1 1 1  -13   -2   18 o   72.566   3.1588   69.228   5.9862   73.036   8.3397   65.180   8.5978   74.195   4.3228   69.965   4.7334 4.229889 6.410307 
1 1 1  -13   -2   19 o   31.626   4.7036   13.577   3.7665   12.219   5.1313   15.164   5.5463   29.463   6.8060   32.918   6.6800 -3.454849 9.536487 
1 1 1  -13   -2   20 o   47.895   3.6179   30.538   4.4919   31.394   6.3954   29.703   6.3103   48.096   5.1730   46.739   5.2613 1.357296 7.378465 
1 1 1  -13   -2   21 f   90.372   2.9779  107.851   7.0280  114.536   10.259  101.938   9.6477   92.599   4.2422   87.364   4.2286 5.234703 5.989770 
1 1 1  -13   -2   22 o   38.287   3.7928   19.735   3.7424   24.690   5.7458   16.084   4.9320   42.300   5.3190   33.844   5.7882 8.455833 7.860982 
1 1 1  -13   -2   23 o   27.656   4.7053   10.647   3.2767   8.8243   4.9794   12.039   4.3517   24.515   7.2619   28.977   5.9498 -4.462185 9.388041 
1 1 1  -13   -2   24 o   28.705   4.1785   11.379   3.0404   10.604   4.6617   11.952   4.0109   26.706   6.6963   28.893   5.5168 -2.186966 8.676140 
1 1 1  -13   -2   25 o   34.284   3.3863   15.948   2.9922   17.837   4.5824   14.544   3.9508   35.487   5.0903   32.098   4.8657 3.389004 7.041776 
1 1 1  -13   -2   26 o   17.205   4.6972   4.2636   2.1698   2.8819   3.3197   5.2940   2.8669   15.624   5.9200   19.001   5.4771 -3.377516 8.065012 
1 1 1  -13   -1    1 o  181.468   3.4901  431.378   16.540  458.905   24.352  407.806   22.535  186.855   4.9904  176.166   4.8982 10.68895 6.992638 
1 1 1  -13   -1    2 o   69.080   3.3358   62.495   6.0180   69.710   8.8097   56.183   8.2403   72.710   4.6641   65.211   4.8739 7.498405 6.746018 
1 1 1  -13   -1    3 o  121.083   3.1543  191.948   9.9742  206.920   14.627  178.936   13.636  125.549   4.4613  116.750   4.4724 8.799477 6.317049 
1 1 1  -13   -1    4 o  203.558   3.6191  542.980   19.239  543.550   27.171  542.406   27.245  203.305   5.1176  203.085   5.1370 0.2195435 7.251136 
1 1 1  -13   -1    5 o   25.821   5.9212   9.1376   3.9076   9.7917   5.3443   8.3863   5.7281   26.773   7.3979   25.198   7.8556 1.574501 10.79067 
1 1 1  -13   -1    6 o   81.240   4.6029   86.978   9.7254   86.978   9.7254   0.0000   0.0000   81.240   4.6029  ?   ?  0.000000 4.602925 
1 1 1  -13   -1    7 f   55.658   3.5616   40.769   5.1497   47.152   7.5670   35.262   7.0282   59.681   4.8983   51.483   5.3033 8.197163 7.219278 
1 1 1  -13   -1    8 o   84.627   3.1277   93.799   6.9124  105.362   10.183   83.919   9.4133   89.564   4.3537   79.786   4.5365 9.777992 6.287650 
1 1 1  -13   -1    9 o  117.646   4.3549  181.827   13.380   0.0000   0.0000  181.827   13.380  ?   ?   117.646   4.3549 0.000000 4.354903 
1 1 1  -13   -1   10 o   22.512   6.0752   6.9236   3.6544   0.3521   5.0887   13.922   5.2513   16.381   6.9209   31.862   6.5304 -15.48120 9.515477 
1 1 1  -13   -1   11 o   77.274   3.0697   78.226   6.1947   74.486   8.5874   82.284   8.9447   75.148   4.3948   79.004   4.3521 -3.855865 6.185079 
1 1 1  -13   -1   12 f   34.268   4.3574   15.683   3.8113   10.351   5.2427   21.659   5.5503   27.403   7.2235   40.159   5.4317 -12.75563 9.037856 
1 1 1  -13   -1   13 o  152.120   4.5094  304.536   17.914  304.536   17.914   0.0000   0.0000  152.120   4.5094  ?   ?  0.000000 4.509387 
1 1 1  -13   -1   14 o   15.482   5.8334   2.3367   3.2121   1.0925   4.7836   3.3584   4.3346   16.508   6.8223   18.174   6.7903 -1.665712 9.625625 
1 1 1  -13   -1   15 o   95.154   3.0903  118.760   7.6793  123.060   10.990  114.657   10.735   96.647   4.3541   93.279   4.4069 3.368088 6.195092 
1 1 1  -13   -1   16 o   76.084   3.1731   75.984   6.3047   77.909   8.8216   73.974   9.0138   76.729   4.4211   74.709   4.6430 2.020401 6.411221 
1 1 1  -13   -1   17 o  111.983   3.0919  164.686   9.0422  164.962   12.558  164.388   13.030  111.778   4.3020  111.534   4.4734 0.2442169 6.206373 
1 1 1  -13   -1   18 o  104.780   3.0924  144.324   8.4619  139.475   11.559  149.924   12.422  102.681   4.3104  106.406   4.4701 -3.724930 6.209828 
1 1 1  -13   -1   19 o   81.799   3.1451   88.127   6.7185   90.146   9.5373   86.139   9.4660   82.261   4.4562   80.381   4.5279 1.880234 6.352861 
1 1 1  -13   -1   20 o  137.300   3.1344  248.830   11.239  248.967   16.034  248.699   15.758  136.563   4.4959  136.540   4.4192 0.2305603E-01 6.304180 
1 1 1  -13   -1   21 o   89.329   4.4942  107.222   10.451  107.222   10.451   0.0000   0.0000   89.329   4.4942  ?   ?  0.000000 4.494239 
1 1 1  -13   -1   22 o   37.633   4.2057   19.219   4.0627   22.389   6.1707   16.795   5.3975   39.875   6.1213   34.385   6.2407 5.490070 8.741699 
1 1 1  -13   -1   23 o   25.557   5.0931   9.2301   3.2800   13.448   5.1404   6.3334   4.2598   30.313   6.6741   21.136   6.7978 9.177052 9.526420 
1 1 1  -13   -1   24 o   17.935   5.3477   4.5652   2.6937   3.1459   4.0708   5.6708   3.5927   16.925   6.5208   19.880   6.2252 -2.954704 9.015193 
1 1 1  -13   -1   25 o   30.175   3.7976   12.524   2.9263   7.7760   4.2263   16.896   4.0559   22.724   6.6790   34.747   4.5813 -12.02295 8.099206 
1 1 1  -13   -1   26 f   18.123   4.7552   4.7613   2.2788   5.5071   3.7501   4.3247   2.8694   19.362   6.3884   17.361   5.5786 2.000784 8.481255 
1 1 1  -13    0    1 o  126.710   3.2171  210.221   10.645  199.446   14.657  222.253   15.488  123.250   4.5536  130.105   4.5582 -6.855301 6.443010 
1 1 1  -13    0    2 o   95.048   3.1745  118.282   7.8796  113.098   10.902  123.951   11.401   92.816   4.4979   97.168   4.4930 -4.352280 6.357481 
1 1 1  -13    0    3 o   86.951   3.1987   98.996   7.2636   94.506   10.077  103.852   10.479   84.714   4.5718   88.821   4.5329 -4.107353 6.438052 
1 1 1  -13    0    4 o  105.958   3.1826  147.008   8.8067  138.120   12.020  157.307   12.939  102.565   4.4877  109.452   4.5268 -6.886879 6.374331 
1 1 1  -13    0    5 o  104.596   3.1650  143.257   8.6452  142.047   12.113  144.514   12.342  104.008   4.4596  104.902   4.5053 -0.8933945 6.339233 
1 1 1  -13    0    6 o  131.136   4.5552  225.911   15.600   0.0000   0.0000  225.911   15.600  ?   ?   131.136   4.5552 0.000000 4.555212 
1 1 1  -13    0    7 o   62.988   3.3649   52.133   5.5151   50.725   7.8475   53.507   7.7523   61.912   4.8935   63.629   4.6986 -1.716858 6.783995 
1 1 1  -13    0    8 o  109.028   3.0890  155.685   8.7953  162.959   12.757  149.096   12.142  111.375   4.3861  106.536   4.3643 4.839294 6.187481 
1 1 1  -13    0    9 o   85.152   3.1398   94.986   6.9821   93.404   9.7792   96.631   9.9720   84.186   4.4640   85.630   4.4748 -1.443718 6.320719 
1 1 1  -13    0   10 f   88.166   3.1176  101.838   7.1782  104.228   10.106   99.405   10.197   89.056   4.3455   86.835   4.5122 2.221092 6.264423 
1 1 1  -13    0   11 o   73.809   3.2786   71.406   6.3196   78.762   9.1294   64.640   8.7567   77.250   4.5453   69.907   4.8261 7.343529 6.629546 
1 1 1  -13    0   12 o  172.942   3.3708  392.200   15.224  385.714   21.077  399.276   22.013  171.159   4.7154  174.103   4.8414 -2.944077 6.758280 
1 1 1  -13    0   13 o  117.052   3.1195  179.596   9.5357  170.721   12.994  189.954   14.038  113.913   4.3678  120.136   4.4744 -6.222992 6.252823 
1 1 1  -13    0   14 o   76.314   3.1952   76.383   6.3678   74.793   8.9041   78.047   9.1104   75.210   4.5548   76.833   4.5609 -1.622849 6.445776 
1 1 1  -13    0   15 o  162.165   3.2916  345.207   13.940  346.305   19.699  344.105   19.730  161.996   4.6563  161.472   4.6787 0.5236969 6.600851 
1 1 1  -13    0   16 o   48.946   3.8357   31.719   4.8637   38.701   7.0598   25.412   6.7101   53.839   5.0813   43.283   6.1059 10.55566 7.943608 
1 1 1  -13    0   17 o   26.234   6.1041   9.5518   4.1033   9.3192   5.7084   9.8006   5.9023   26.031   7.7901   26.646   7.9093 -0.6143932 11.10149 
1 1 1  -13    0   18 o   69.498   3.3323   63.586   6.0481   60.046   8.3911   67.414   8.7251   67.073   4.8227   71.118   4.7247 -4.045326 6.751356 
1 1 1  -13    0   19 o   30.911   5.5410   13.189   4.3087   18.448   6.6372   9.3586   5.6646   36.130   7.2858   25.845   7.7660 10.28550 10.64865 
1 1 1  -13    0   20 o  117.691   4.4315  184.997   13.620  184.997   13.620   0.0000   0.0000  117.691   4.4315  ?   ?  0.000000 4.431503 
1 1 1  -13    0   21 o   62.911   3.3363   52.616   5.4618   47.620   7.7634   57.512   7.6854   59.150   5.0749   65.299   4.5349 -6.149017 6.805905 
1 1 1  -13    0   22 o   19.050   6.0877   4.9913   3.4206  -0.0588   5.1244   9.0498   4.5938   15.613   6.7760   24.952   6.8441 -9.339312 9.630980 
1 1 1  -13    0   23 o   13.623   5.6688   0.9123   3.3353  -0.5156   4.8722   2.1715   4.5754   14.785   6.5076   16.592   6.7433 -1.807016 9.371277 
1 1 1  -13    0   24 o   32.457   6.4418   15.536   5.2675   15.536   5.2675   0.0000   0.0000   32.457   6.4418  ?   ?  0.000000 6.441803 
1 1 1  -13    0   25 o   16.876   5.2477   4.0437   2.5580   4.2580   3.8343   3.8718   3.4340   17.861   6.4340   17.084   6.0957 0.7776718 8.863021 
1 1 1  -13    0   26 o   37.282   3.2601   18.927   3.1423   16.884   4.5804   20.744   4.3187   34.076   5.3211   38.432   4.3813 -4.355907 6.892745 
1 1 1  -13    0   27 o   18.241   6.5256   4.8431   3.9379   4.8431   3.9379   0.0000   0.0000   18.241   6.5256  ?   ?  0.000000 6.525594 
1 1 1  -13    1    1 o  144.734   3.2981  274.335   12.466  269.860   17.397  279.057   17.872  143.342   4.6473  145.755   4.6953 -2.413422 6.606277 
1 1 1  -13    1    2 o   50.451   3.8668   33.565   5.0559   31.346   7.0794   35.875   7.2231   48.457   5.7035   51.936   5.4048 -3.478653 7.857551 
1 1 1  -13    1    3 o   65.349   3.4022   56.091   5.7862   54.907   8.1190   57.314   8.2485   64.457   4.8590   65.867   4.8289 -1.410126 6.850421 
1 1 1  -13    1    4 o  166.980   3.3913  365.255   14.789  369.109   20.975  361.446   20.854  167.590   4.7925  165.836   4.8152 1.753876 6.793704 
1 1 1  -13    1    5 o  136.259   3.2502  243.177   11.566  250.435   16.545  236.241   16.174  138.069   4.5886  134.094   4.6186 3.975128 6.510518 
1 1 1  -13    1    6 o  176.304   4.9033  408.809   22.576  408.809   22.576   0.0000   0.0000  176.304   4.9033  ?   ?  0.000000 4.903312 
1 1 1  -13    1    7 f   16.364   6.0597   2.7554   3.4367   9.0400   5.1313  -2.3572   4.6282   25.760   7.2961   13.637   6.1481 12.12237 9.541086 
1 1 1  -13    1    8 o   94.609   3.1797  117.261   7.8562  106.250   10.643  130.445   11.645   89.791   4.5536   99.627   4.4760 -9.836128 6.385073 
1 1 1  -13    1    9 o  245.739   3.9419  792.665   25.297  788.923   35.499  796.526   36.058  244.526   5.5590  245.673   5.6202 -1.147263 7.905020 
1 1 1  -13    1   10 o  117.537   3.1709  181.029   9.7330  174.190   13.457  188.530   14.094  115.094   4.4773  119.732   4.5073 -4.638329 6.353114 
1 1 1  -13    1   11 o  272.752   4.2020  977.695   29.931  943.935   40.844  1016.85   43.988  267.194   5.8534  277.188   6.0767 -9.994598 8.437342 
1 1 1  -13    1   12 o  148.816   3.2420  290.350   12.600  288.009   17.599  292.811   18.046  147.924   4.5558  149.132   4.6336 -1.207642 6.498121 
1 1 1  -13    1   13 o   38.958   4.5482   20.252   4.5403   13.031   6.0290   29.712   6.9009   30.637   7.5775   47.050   5.7350 -16.41340 9.503135 
1 1 1  -13    1   14 o   65.230   3.5104   56.032   5.9579   56.944   8.6336   55.203   8.2323   65.460   5.0904   64.482   4.9259 0.9783096 7.083536 
1 1 1  -13    1   15 o   57.957   3.6530   44.333   5.5007   54.287   8.1161   35.876   7.4810   63.904   4.9006   51.706   5.6312 12.19753 7.465010 
1 1 1  -13    1   16 o  102.808   3.2039  138.815   8.6020  138.900   11.930  138.722   12.415  102.563   4.4541  102.449   4.6401 0.1144409 6.431904 
1 1 1  -13    1   17 f   48.552   4.1316   31.345   5.1889   30.871   7.2583   31.841   7.4207   47.725   5.9531   48.470   5.9899 -0.7443886 8.445042 
1 1 1  -13    1   18 o   98.516   3.2213  127.774   8.2877  127.973   11.758  127.577   11.683   98.182   4.5858   98.038   4.5633 0.1442108 6.469388 
1 1 1  -13    1   19 o   34.986   4.9965   16.687   4.4354   14.084   6.1595   19.489   6.3921   31.352   7.6016   37.260   6.8205 -5.908104 10.21293 
1 1 1  -13    1   20 o   52.594   3.7662   36.929   5.1387   36.181   7.6228   37.552   6.9572   51.303   5.7908   52.553   5.1348 -1.249374 7.739548 
1 1 1  -13    1   21 o   18.235   6.3978   4.2056   3.7687  -1.0149   5.6891   8.2880   5.0308   15.821   6.9944   24.069   7.3381 -8.247905 10.13752 
1 1 1  -13    1   22 o   17.913   6.2353   4.1523   3.5763   4.7224   5.3434   3.6896   4.8133   19.981   7.5247   18.463   7.0966 1.517389 10.34322 
1 1 1  -13    1   23 o   12.181   5.3629  -0.5325   3.3109  -6.5442   5.0581   3.9745   4.3796   11.740   5.6434   18.196   6.8202 -6.455406 8.852292 
1 1 1  -13    1   24 o   17.813   5.6403   4.4943   2.9414   0.5844   4.5686   7.2626   3.8442   15.011   6.4564   22.115   6.3329 -7.103782 9.043808 
1 1 1  -13    1   25 o   37.029   3.6434   18.770   3.4776   12.989   4.8081   25.111   5.0358   29.315   6.4550   42.312   4.6331 -12.99660 7.945630 
1 1 1  -13    1   26 o   20.711   5.0338   6.3293   2.6960   3.4040   3.9027   8.9995   3.7287   16.615   6.3892   24.325   5.9245 -7.710329 8.713329 
1 1 1  -13    1   27 o   21.453   5.8950   7.1206   3.4045   4.0175   3.9661   15.809   6.6365   17.179   6.4799   30.193   8.2032 -13.01411 10.45382 
1 1 1  -13    2    2 o  154.957   3.3484  314.521   13.550  306.078   18.826  323.598   19.518  152.627   4.7231  156.926   4.7627 -4.299210 6.707532 
1 1 1  -13    2    3 o   91.618   3.2414  109.932   7.7555  115.250   11.246  105.109   10.709   93.667   4.5975   89.334   4.6060 4.333061 6.507910 
1 1 1  -13    2    4 o  134.798   3.2583  237.996   11.470  250.527   16.635  226.639   15.836  138.087   4.6130  131.338   4.6171 6.749100 6.526681 
1 1 1  -13    2    5 o   22.415   6.2346   6.8316   3.7824   13.198   5.5435   1.2867   5.1737   30.963   7.0178   17.297   7.1162 13.66525 9.994504 
1 1 1  -13    2    6 o  122.138   3.1960  195.414   10.194  191.728   14.244  199.284   14.596  120.789   4.5157  123.142   4.5387 -2.353317 6.402402 
1 1 1  -13    2    7 o   71.411   4.8120   67.385   8.9217   0.0000   0.0000   67.385   8.9217  ?   ?    71.411   4.8120 0.000000 4.812036 
1 1 1  -13    2    8 o   71.597   3.3123   67.182   6.1933   66.174   8.6021   68.267   8.9239   70.778   4.6803   71.875   4.7815 -1.097618 6.690883 
1 1 1  -13    2    9 o   56.005   5.2272   41.697   7.5570   0.0000   0.0000   41.697   7.5570  ?   ?    56.005   5.2272 0.000000 5.227226 
1 1 1  -13    2   10 o   57.072   3.6052   42.901   5.3458   37.619   7.3062   48.987   7.8423   53.141   5.3368   60.777   4.9848 -7.635990 7.302725 
1 1 1  -13    2   11 o  297.614   4.4438  1165.30   34.538  1129.31   47.162  1206.92   50.720  291.958   6.1855  301.643   6.4386 -9.685120 8.928440 
1 1 1  -13    2   12 o  102.175   3.1773  136.874   8.4781  134.012   11.714  140.021   12.286  100.907   4.4451  103.122   4.5622 -2.215752 6.369676 
1 1 1  -13    2   13 o   82.543   3.3513   89.402   7.2242   83.191   9.8624   96.594   10.612   79.283   4.7857   85.455   4.7742 -6.171776 6.759888 
1 1 1  -13    2   14 o   50.903   3.9433   34.289   5.2012   41.005   7.5362   28.181   7.1873   55.426   5.2699   45.642   6.1896 9.784454 8.129142 
1 1 1  -13    2   15 o  121.388   4.5813  194.590   14.523  194.590   14.523   0.0000   0.0000  121.388   4.5813  ?   ?  0.000000 4.581280 
1 1 1  -13    2   16 o   14.136   5.9623   0.3493   3.7665   2.9105   5.5930  -1.7761   5.0950   19.128   7.5624   14.731   6.5602 4.396427 10.01130 
1 1 1  -13    2   17 o  106.119   3.3198  148.201   9.2002  148.193   13.058  148.208   12.965  105.693   4.7307  105.711   4.6963 -0.1761627E-01 6.665944 
1 1 1  -13    2   18 o   73.140   3.5099   70.605   6.7042   69.449   9.5586   71.725   9.4056   71.939   5.1213   73.177   4.9509 -1.238007 7.123116 
1 1 1  -13    2   19 o   35.233   5.0762   16.983   4.5359   19.642   6.7907   14.841   6.0950   37.161   7.2577   32.160   7.4096 5.001595 10.37185 
1 1 1  -13    2   20 f   12.327   5.5619  -1.7052   3.7970  -2.4169   6.2445  -1.2877   4.7827   15.806   7.1321   14.327   6.3694 1.478776 9.562224 
1 1 1  -13    2   21 o   70.571   3.4670   66.270   6.3896   78.148   9.8569   57.661   8.3915   75.722   5.0129   65.019   4.9799 10.70372 7.065977 
1 1 1  -13    2   22 o   26.426   6.0334   10.096   4.0722   7.3089   5.8476   12.721   5.6744   22.868   7.9723   29.165   7.4294 -6.297344 10.89745 
1 1 1  -13    2   23 o   29.026   5.2252   11.993   3.8152   14.561   5.8782   10.123   5.0149   30.947   7.3775   25.870   7.1730 5.077282 10.28980 
1 1 1  -13    2   24 o   22.313   5.3262   7.2655   3.0606   9.3947   4.8461   5.8528   3.9475   24.707   7.1208   20.032   6.5517 4.674551 9.676300 
1 1 1  -13    2   25 o   24.527   4.9846   8.7330   3.0840   5.3507   4.2298   12.572   4.5062   19.278   6.7771   28.882   6.1621 -9.603851 9.159719 
1 1 1  -13    2   26 o   28.937   4.1382   11.844   3.0381   7.9107   4.3003   15.764   4.2928   22.330   6.7792   32.796   5.1845 -10.46634 8.534451 
1 1 1  -13    2   27 o   20.376   5.4488   6.3388   2.9557   0.1334   4.2798   11.997   4.0869   13.760   6.0756   27.977   5.7847 -14.21738 8.389016 
1 1 1  -13    3    4 o   81.186   3.3665   86.364   7.1376   85.554   9.9556   87.222   10.238   80.528   4.7551   81.297   4.8444 -0.7683258 6.788158 
1 1 1  -13    3    5 o   55.679   3.7204   40.838   5.3786   38.805   7.4966   42.994   7.7214   54.006   5.3872   56.897   5.2560 -2.890778 7.526455 
1 1 1  -13    3    6 o  105.751   3.2429  146.531   8.9560  150.598   12.709  142.519   12.623  107.031   4.5469  104.106   4.6428 2.925453 6.498463 
1 1 1  -13    3    7 o  216.509   5.3209  617.939   30.086  617.939   30.086   0.0000   0.0000  216.509   5.3209  ?   ?  0.000000 5.320918 
1 1 1  -13    3    8 o   91.424   3.3111  109.561   7.9054  112.278   11.198  106.862   11.162   92.261   4.6627   89.982   4.7670 2.278862 6.668222 
1 1 1  -13    3    9 o   89.770   3.2958  105.645   7.7266   98.790   10.635  113.310   11.245   86.503   4.7254   92.673   4.6613 -6.170166 6.637554 
1 1 1  -13    3   10 o   79.044   3.3618   81.934   6.9396   89.205   9.8585   74.792   9.7703   82.196   4.6113   75.163   5.0061 7.032532 6.806246 
1 1 1  -13    3   11 o  112.323   3.2632  165.442   9.5721  163.507   13.307  167.516   13.779  111.437   4.5727  112.773   4.6786 -1.336014 6.542046 
1 1 1  -13    3   12 o   82.397   3.3914   89.084   7.2977   97.765   10.546   81.107   10.109   85.998   4.7136   78.250   4.9726 7.748375 6.851678 
1 1 1  -13    3   13 o  178.880   3.5177  420.236   16.433  436.436   23.816  405.514   22.703  181.755   5.0174  175.221   4.9614 6.534348 7.056231 
1 1 1  -13    3   14 o   49.108   4.2453   32.018   5.3909   27.381   7.2842   37.633   8.0161   44.894   6.3936   52.894   5.9039 -7.999763 8.702509 
1 1 1  -13    3   15 o   85.174   3.4509   95.378   7.6761   92.786   10.541   98.305   11.201   83.597   4.8490   86.009   5.0083 -2.411453 6.971078 
1 1 1  -13    3   16 o   21.554   6.8912   6.1597   4.3827   10.670   6.5869   2.5768   5.8709   27.756   8.3821   19.133   7.6868 8.623438 11.37302 
1 1 1  -13    3   17 f   27.465   6.6410   10.582   4.7110   10.694   6.7992   10.477   6.5335   27.722   8.5449   27.423   8.3629 0.2983646 11.95629 
1 1 1  -13    3   18 o   84.826   3.4536   95.060   7.6506   94.136   10.998   95.927   10.649   83.719   5.0542   84.612   4.8395 -0.8926620 6.997535 
1 1 1  -13    3   19 o   48.615   4.1968   31.749   5.2761   31.257   8.0186   32.124   7.0064   47.255   6.6841   48.367   5.6536 -1.111679 8.754407 
1 1 1  -13    3   20 f   30.268   6.1414   13.017   4.6886   13.126   6.9477   12.926   6.3535   29.695   8.5167   29.572   8.0230 0.1230831 11.70057 
1 1 1  -13    3   21 o   69.652   3.4785   64.686   6.3274   60.779   9.3033   68.049   8.6309   66.361   5.4155   70.701   4.7013 -4.340431 7.171469 
1 1 1  -13    3   22 o   51.977   3.8461   36.578   5.1836   37.013   7.7222   36.221   6.9933   51.103   5.8944   50.902   5.3405 0.2012367 7.953912 
1 1 1  -13    3   23 o   18.631   5.9030   4.9567   3.2214   9.1280   5.0964   2.1809   4.1573   24.445   7.3709   15.917   6.4424 8.528034 9.789553 
1 1 1  -13    3   24 o   11.916   5.1222   0.2056   2.8728  -2.0070   4.2240   2.1098   3.9185   12.519   5.7331   15.422   6.2503 -2.902143 8.481406 
1 1 1  -13    3   25 o   34.348   3.7777   16.345   3.3326   10.819   4.8415   21.320   4.5942   26.136   6.9667   38.752   4.6313 -12.61606 8.365644 
1 1 1  -13    3   26 o   44.528   3.4423   27.316   3.9718   15.816   5.2780   42.332   6.0311   31.650   6.5992   54.767   4.2501 -23.11664 7.849411 
1 1 1  -13    3   27 o   26.679   5.0853   10.633   3.4138   6.1274   5.0869   14.325   4.6047   19.776   7.3625   30.354   6.0215 -10.57772 9.511339 
1 1 1  -13    4    1 o  191.406   3.6259  480.308   18.124  497.223   26.184  464.750   25.113  194.348   5.1590  187.906   5.1175 6.441315 7.266638 
1 1 1  -13    4    6 o   37.534   6.3320   19.139   5.9859   27.135   11.235   15.970   7.0735   44.010   10.002   33.931   8.0955 10.07861 12.86787 
1 1 1  -13    4    7 o  199.376   3.6853  521.567   19.189  494.189   25.785  555.545   28.726  193.645   5.0989  205.215   5.3600 -11.57024 7.397863 
1 1 1  -13    4    8 o   72.747   3.4699   69.410   6.5921   59.884   8.8934   81.027   9.8207   67.210   5.1050   78.293   4.8267 -11.08304 7.025498 
1 1 1  -13    4    9 o  104.104   3.2778  142.096   8.9114  134.808   12.238  150.321   13.002  101.193   4.6310  106.851   4.6593 -5.658546 6.569313 
1 1 1  -13    4   10 o   28.040   6.3174   10.834   4.5151   16.903   6.9281   6.3534   5.9530   34.896   7.7985   22.991   8.0423 11.90510 11.20243 
1 1 1  -13    4   11 o   23.377   6.6686   7.4517   4.2708   8.3113   5.8876   6.4970   6.2046   25.079   7.9839   23.314   8.2070 1.765142 11.44979 
1 1 1  -13    4   12 o   24.825   6.7039   8.4895   4.4482   1.5724   6.2503   15.589   6.3320   18.902   7.8041   33.501   7.4319 -14.59905 10.77665 
1 1 1  -13    4   13 o   61.574   3.8841   50.080   6.2136   49.421   8.7606   50.747   8.8144   60.796   5.5800   61.624   5.5361 -0.8277702 7.860371 
1 1 1  -13    4   14 o   35.901   5.4659   17.482   4.9628   15.516   6.8300   19.682   7.2236   33.240   7.9709   37.584   7.6204 -4.343792 11.02747 
1 1 1  -13    4   15 o   67.209   3.8597   59.731   6.7460   71.418   10.018   50.034   9.1254   73.129   5.2809   60.994   5.7986 12.13463 7.842982 
1 1 1  -13    4   16 o   90.559   3.4825  108.045   8.2361  100.106   11.470  116.497   11.834   86.591   5.0945   93.522   4.8622 -6.931465 7.042356 
1 1 1  -13    4   17 o   53.324   4.3439   37.994   5.9967   27.003   8.2828   50.102   8.6932   43.855   7.5017   60.884   5.5277 -17.02901 9.318330 
1 1 1  -13    4   18 o   46.393   4.5440   29.018   5.4347   34.064   8.2672   25.178   7.2121   49.514   6.5546   42.388   6.7409 7.126129 9.402230 
1 1 1  -13    4   19 o   63.448   3.8497   53.814   6.3487   45.976   9.1833   60.990   8.7867   57.561   6.2073   67.011   5.0582 -9.449574 8.007232 
1 1 1  -13    4   20 o   77.087   3.6686   79.279   7.3855   74.129   10.959   83.563   9.9963   73.209   5.7793   78.352   4.9101 -5.143234 7.583513 
1 1 1  -13    4   26 o   17.170   6.9690   3.5468   4.8792   0.0000   0.0000   3.5468   4.8792  ?   ?    17.170   6.9690 0.000000 6.968971 
1 1 1  -13    5    1 o  121.637   3.3077  193.885   10.507  192.084   14.738  195.746   14.983  120.857   4.6695  121.997   4.7029 -1.140381 6.627341 
1 1 1  -13    5    2 o  131.589   3.3242  226.928   11.424  228.412   16.150  225.442   16.160  131.780   4.6928  130.914   4.7269 0.8665314 6.660763 
1 1 1  -13    5    3 o  179.761   3.5536  423.741   16.682  417.370   23.379  430.352   23.812  178.027   5.0285  180.770   5.0440 -2.742798 7.122385 
1 1 1  -13    5    4 o   79.050   3.4543   81.929   7.1311   79.965   10.030   83.937   10.141   77.774   4.9641   79.702   4.8957 -1.928307 6.972097 
1 1 1  -13    5   19 o   25.238   8.1991   9.1449   6.1862   11.317   7.5719   4.7842   10.728   27.740   9.0740   24.342   10.151 3.397268 13.61554 
1 1 1  -13    5   20 o   67.699   3.7263   61.538   6.5627   62.818   9.8844   60.528   8.7762   67.202   5.6854   66.352   5.1039 0.8506927 7.640303 
1 1 1  -13    5   21 o   32.127   5.7959   14.837   4.6838   16.060   7.3715   14.010   6.0656   31.896   8.6370   30.267   7.6656 1.629673 11.54812 
1 1 1  -13    5   22 o   21.694   6.0994   6.9738   3.5998   4.8217   5.4936   8.5933   4.7655   19.680   7.5770   23.752   7.1199 -4.071732 10.39731 
1 1 1  -13    5   23 o   50.509   5.3869   36.639   6.9960   36.639   6.9960   0.0000   0.0000   50.509   5.3869  ?   ?  0.000000 5.386857 
1 1 1  -13    5   24 o   16.621   5.8823   3.8257   3.1915   4.8192   4.3856   2.7072   4.6532   18.534   6.8488   16.559   6.7730 1.975702 9.632241 
1 1 1  -13    5   25 o   39.788   3.8323   22.151   3.9327   11.392   5.4710   33.656   5.6571   25.898   7.5955   48.506   4.5178 -22.60780 8.837579 
1 1 1  -13    5   26 o   13.074   5.4326   1.3249   3.0570   0.8589   4.3491   1.7799   4.2978   14.285   6.2210   14.990   6.3483 -0.7052774 8.888279 
1 1 1  -13    6    1 o  124.521   3.3549  203.251   10.910  198.762   15.161  208.072   15.712  122.905   4.7235  125.738   4.7848 -2.832886 6.723493 
1 1 1  -13    6    2 o  104.133   3.3245  142.142   9.0408  144.134   12.732  140.116   12.840  104.666   4.6578  103.179   4.7653 1.487190 6.663568 
1 1 1  -13    6    3 o  116.038   3.3389  176.520   10.118  179.597   14.339  173.469   14.279  116.817   4.7004  114.795   4.7631 2.022156 6.691804 
1 1 1  -13    6    4 o  100.072   3.3899  131.315   8.8591  126.828   12.319  136.122   12.750   98.139   4.8064  101.672   4.8019 -3.533241 6.794101 
1 1 1  -13    6    5 o  104.651   3.3298  143.601   9.1003  134.259   12.379  154.588   13.425  100.983   4.6938  108.350   4.7444 -7.366440 6.673901 
1 1 1  -13    6    6 o   54.952   4.1097   39.906   5.8550   38.973   8.1978   40.876   8.3653   53.958   5.9145   55.281   5.8849 -1.322491 8.343492 
1 1 1  -13    6    7 o  112.155   3.3870  165.002   9.9202  150.254   13.264  183.726   14.945  106.789   4.7560  118.065   4.8471 -11.27663 6.790732 
1 1 1  -13    6    8 o  139.253   4.7712  255.609   17.351  255.609   17.351   0.0000   0.0000  139.253   4.7712  ?   ?  0.000000 4.771207 
1 1 1  -13    6    9 o   34.205   5.5345   15.860   4.7749   17.608   6.8872   14.242   6.6259   35.625   7.6325   31.970   7.9653 3.655008 11.03178 
1 1 1  -13    6   10 o   80.911   3.5936   85.999   7.5933   91.284   10.891   81.000   10.592   82.970   5.0504   78.095   5.2238 4.874252 7.265978 
1 1 1  -13    6   11 o  101.945   3.4902  136.551   9.2920  130.706   12.996  142.664   13.291   99.287   5.0284  103.890   4.8988 -4.603386 7.020255 
1 1 1  -13    6   12 o   75.024   3.8010   74.287   7.4230   63.276   9.6546   90.205   11.609   68.839   5.4141   82.257   5.4347 -13.41819 7.671313 
1 1 1  -13    6   13 o   72.120   3.9131   68.755   7.3424   69.920   10.489   67.636   10.282   72.275   5.6009   71.083   5.5835 1.191277 7.908621 
1 1 1  -13    6   14 o   90.907   3.6691  108.940   8.7106  119.272   12.810  100.054   11.880   94.532   5.2091   86.532   5.2823 8.000824 7.418686 
1 1 1  -13    6   15 o  117.431   3.5221  181.901   10.801  175.240   15.123  188.838   15.432  114.650   5.0509  119.057   4.9633 -4.407135 7.081419 
1 1 1  -13    6   16 o   87.735   3.7039  101.897   8.4864  103.700   12.562  100.383   11.510   87.626   5.5175   86.405   5.1238 1.220840 7.529708 
1 1 1  -13    6   17 o   60.116   4.2852   48.506   6.6834   40.431   9.7956   55.538   9.1418   53.552   7.1855   63.783   5.5434 -10.23119 9.075292 
1 1 1  -13    6   18 f   33.896   6.0663   16.225   5.1728   19.166   7.9310   14.047   6.8240   35.755   8.5990   30.703   8.3084 5.051832 11.95711 
1 1 1  -13    6   19 o   24.565   6.9850   8.8089   4.6934   8.4497   7.3630   9.0547   6.0914   24.741   8.9154   24.957   8.1374 -0.2156315 12.07076 
1 1 1  -13    6   20 o   50.594   4.2777   34.927   5.5991   29.576   8.2092   39.582   7.6564   44.781   7.2689   53.094   5.6067 -8.312565 9.179926 
1 1 1  -13    6   21 o   25.425   6.5433   9.6930   4.3700   10.835   6.7539   8.8708   5.7315   26.225   8.5694   24.116   7.8948 2.108919 11.65173 
1 1 1  -13    6   22 o   50.060   3.7148   34.248   4.8219   44.216   7.6042   27.544   6.2359   55.696   5.2915   43.655   5.5988 12.04039 7.703662 
1 1 1  -13    6   23 f   30.581   4.8146   13.431   3.7179   11.059   5.1372   16.041   5.3876   26.291   7.2483   32.277   6.6138 -5.985769 9.812273 
1 1 1  -13    6   24 o   19.511   5.8801   5.8442   3.2440   2.6097   4.6978   8.7924   4.4850   16.318   6.7537   23.299   6.8897 -6.980804 9.647827 
1 1 1  -13    6   25 o   30.167   4.5672   13.267   3.4856   8.5899   4.8754   18.156   4.9851   22.523   7.2753   34.406   5.7512 -11.88295 9.273952 
1 1 1  -13    7    1 o  114.257   3.3983  171.191   10.140  160.886   13.881  182.981   14.847  110.529   4.8090  117.872   4.8233 -7.342812 6.811099 
1 1 1  -13    7    2 o   35.051   5.6579   16.631   5.0026   9.9402   6.6366   25.436   7.6131   27.242   8.4496   43.224   6.9823 -15.98222 10.96121 
1 1 1  -13    7    3 o   55.585   4.0237   40.803   5.8014   38.125   8.0443   43.705   8.3746   53.375   5.8679   57.231   5.6782 -3.855663 8.165406 
1 1 1  -13    7    4 o   74.014   3.5993   71.893   6.9570   71.435   9.7168   72.374   9.9653   73.420   5.0994   73.882   5.1979 -0.4623413 7.281636 
1 1 1  -13    7    5 o  114.507   3.3637  171.988   10.059  171.519   14.130  172.470   14.322  114.096   4.7422  114.401   4.7938 -0.3048248 6.743062 
1 1 1  -13    7    6 o   50.912   4.1858   34.318   5.5162   38.470   7.8435   30.255   7.7593   53.630   5.6870   47.316   6.4473 6.314251 8.597066 
1 1 1  -13    7    7 o   70.523   3.7107   65.504   6.8100   59.137   9.2452   73.057   10.069   66.680   5.3543   74.186   5.2308 -7.506073 7.485302 
1 1 1  -13    7    8 o   75.658   3.6847   75.202   7.2803   85.716   10.557   65.669   10.053   80.406   5.0535   70.225   5.5263 10.18033 7.488451 
1 1 1  -13    7    9 o   26.451   7.5524   9.6268   5.4753   0.6204   8.7484   15.426   7.0203   21.229   9.0267   33.201   8.1556 -11.97260 12.16536 
1 1 1  -13    7   10 o   82.853   3.7338   90.294   8.0789   97.902   11.528   82.952   11.325   85.839   5.1665   78.886   5.5325 6.952324 7.569753 
1 1 1  -13    7   11 o  100.896   3.5469  133.900   9.3458  132.996   13.041  134.854   13.400  100.201   4.9837  100.738   5.1102 -0.5375595 7.138017 
1 1 1  -13    7   12 o   94.612   3.5918  117.832   8.8747  111.382   12.262  124.927   12.860   91.460   5.1549   96.896   5.1002 -5.436676 7.251575 
1 1 1  -13    7   13 o   52.309   4.5966   36.533   6.2155   35.827   9.0014   37.177   8.5929   51.096   6.9240   52.233   6.4355 -1.137009 9.452950 
1 1 1  -13    7   14 o   46.253   4.8987   28.782   5.8271   32.098   8.7945   26.188   7.7801   48.097   7.2249   43.397   7.1113 4.700756 10.13750 
1 1 1  -13    7   15 o   57.796   4.5261   44.757   6.7769   39.242   9.7884   49.835   9.3918   53.041   7.2569   60.430   6.0318 -7.389168 9.436359 
1 1 1  -13    7   16 o   67.237   4.0553   60.434   7.0874   57.948   10.656   62.406   9.4908   64.741   6.3860   67.726   5.4112 -2.985214 8.370317 
1 1 1  -13    7   17 o   29.247   6.6424   12.306   4.9577   12.039   7.9678   12.474   6.3331   28.586   9.3061   29.062   8.0617 -0.4764938 12.31230 
1 1 1  -13    7   18 o   14.223   6.1999  -0.2948   4.3285  -3.7513   7.0332   1.8127   5.4918   16.000   7.3529   17.511   7.2793 -1.511184 10.34665 
1 1 1  -13    7   19 o   27.946   6.6965   11.514   4.8232   15.166   7.3313   8.7274   6.4044   31.200   8.6806   24.450   8.3519 6.749815 12.04602 
1 1 1  -13    7   20 o   44.662   4.6537   27.689   5.3482   33.327   8.4004   23.847   6.9353   47.399   6.9968   40.069   6.8754 7.330086 9.809468 
1 1 1  -13    7   21 o   12.149   5.3891  -0.6096   3.4049   3.5472   5.3655  -3.4121   4.4056   18.272   7.3458   12.006   5.6201 6.265074 9.249113 
1 1 1  -13    7   22 o   34.360   4.6929   16.797   4.1009   20.483   6.0973   13.753   5.5416   36.632   6.6171   29.423   7.2573 7.208826 9.821128 
1 1 1  -13    7   23 o   25.287   5.5318   9.6429   3.5515   9.0005   5.0529   10.270   4.9928   23.422   7.3900   25.050   7.2301 -1.628092 10.33854 
1 1 1  -13    7   24 o   11.086   4.9384  -0.4360   2.8896  -3.6357   4.3186   2.1578   3.8883   11.411   5.4091   14.939   6.1603 -3.528378 8.197989 
1 1 1  -13    7   25 f   15.269   5.8645   3.0595   3.2855  -2.0055   4.7296   7.7831   4.5674   12.780   5.9286   21.452   7.0489 -8.672292 9.210626 
1 1 1  -13    8    1 o   19.721   6.9333   4.5851   4.4271  -1.1958   5.8175   12.539   6.8238   16.336   7.1523   30.118   8.3731 -13.78172 11.01203 
1 1 1  -13    8    2 o   21.060   6.7586   5.7682   4.2126   5.6897   5.6697   5.8649   6.2942   22.064   7.8369   22.768   8.2372 -0.7036209 11.36960 
1 1 1  -13    8    3 o   77.322   3.5889   78.481   7.2469   73.522   10.063   83.824   10.445   74.446   5.2088   79.549   5.0541 -5.102562 7.257812 
1 1 1  -13    8    4 o  108.524   3.4682  154.568   9.8295  168.893   14.219  141.455   13.604  113.177   4.8106  103.530   5.0315 9.647621 6.961201 
1 1 1  -13    8    5 o   58.958   4.0152   45.914   6.1453   50.927   8.9541   41.449   8.4495   61.786   5.6104   55.622   5.9072 6.164143 8.146919 
1 1 1  -13    8    6 o   72.946   3.7520   70.104   7.1234   63.326   9.7715   77.792   10.407   68.968   5.4701   76.540   5.2377 -7.572098 7.573369 
1 1 1  -13    8    7 o   29.363   6.7031   11.941   5.0270   10.860   6.8090   13.237   7.4530   28.201   8.5235   30.866   8.8109 -2.665688 12.25897 
1 1 1  -13    8    8 o   44.875   5.0632   26.961   5.8299   29.334   8.3417   24.696   8.1510   46.308   7.1262   42.261   7.6678 4.046642 10.46801 
1 1 1  -13    8    9 f   68.629   5.0725   62.700   9.0269   48.671   16.601   68.589   10.756   58.196   11.331   71.591   5.8030 -13.39474 12.73020 
1 1 1  -13    8   10 o  103.775   3.6242  141.732   9.8220  133.538   13.590  150.694   14.212  100.182   5.2123  106.594   5.1053 -6.412010 7.296049 
1 1 1  -13    8   11 o   52.181   4.7736   36.366   6.4330   32.307   9.0773   40.462   9.1180   48.386   7.4204   54.561   6.5289 -6.174587 9.883737 
1 1 1  -13    8   12 o   46.113   5.1988   28.654   6.1515   22.309   8.7015   34.994   8.6974   39.561   8.6624   50.522   6.7615 -10.96150 10.98886 
1 1 1  -13    8   13 o   53.301   4.6740   38.049   6.4403   38.109   9.1407   37.991   9.0757   52.623   6.8111   52.556   6.7698 0.6722260E-01 9.603226 
1 1 1  -13    8   14 o   13.141   6.1001  -4.0214   5.0188   2.1699   8.2812  -7.6155   6.3095   21.244   8.8940   13.542   6.4531 7.702646 10.98840 
1 1 1  -13    8   15 o   36.102   6.0868   18.215   5.5346   13.484   8.2489   22.088   7.4640   30.282   9.4247   39.216   7.5621 -8.934120 12.08346 
1 1 1  -13    8   16 o   29.360   6.6380   12.400   4.9702   19.774   8.1599   8.0509   6.2668   36.304   8.7167   24.155   8.2616 12.14972 12.00981 
1 1 1  -13    8   17 o   35.818   6.0309   18.187   5.4408   9.9283   8.0628   25.092   7.3723   26.356   9.3472   41.674   7.0237 -15.31754 11.69199 
1 1 1  -13    8   18 o   54.191   4.2082   39.926   5.9088   43.785   8.9177   36.905   7.8892   55.487   6.2638   51.047   6.0346 4.439449 8.697807 
1 1 1  -13    8   19 o   43.987   4.9263   27.034   5.5618   27.499   8.4554   26.679   7.3840   42.309   7.9444   42.432   6.9007 -0.1231308 10.52301 
1 1 1  -13    8   20 o   21.819   6.6875   7.1734   4.1713   2.9537   6.3136   10.442   5.5569   18.625   7.7789   25.734   7.6826 -7.109232 10.93314 
1 1 1  -13    8   21 o   25.703   5.8768   9.9368   3.8589   14.109   6.0514   7.0777   5.0096   29.458   7.7585   21.479   7.3852 7.978924 10.71145 
1 1 1  -13    8   22 o   41.418   4.0421   24.005   4.3163   21.520   6.0667   26.552   6.1425   37.383   6.4471   42.250   5.7136 -4.866741 8.614499 
1 1 1  -13    8   23 o   22.372   6.0087   7.8953   3.5850   5.4575   5.1341   10.215   5.0082   19.090   7.3312   24.587   7.2829 -5.496620 10.33377 
1 1 1  -13    8   24 o   15.071   5.8762   2.8693   3.3365  -3.9693   4.7802   9.3661   4.6592   11.842   5.6359   23.429   7.0439 -11.58712 9.021083 
1 1 1  -13    9    1 o   57.024   4.2652   43.026   6.3058   39.004   8.5889   47.730   9.2874   53.867   6.2198   59.702   6.0399 -5.834301 8.669838 
1 1 1  -13    9    2 o  104.289   3.5455  142.802   9.6563  151.639   13.756  134.219   13.558  107.197   4.9139  100.667   5.1747 6.530212 7.136104 
1 1 1  -13    9    3 o  131.061   3.5135  225.537   12.026  200.782   15.939  258.254   18.324  123.325   4.9489  139.845   5.0173 -16.51999 7.047327 
1 1 1  -13    9    4 o  177.546   3.6619  414.167   16.979  423.225   24.315  405.547   23.721  178.916   5.2039  175.146   5.1860 3.769150 7.346777 
1 1 1  -13    9    5 o  104.526   3.5771  143.548   9.7645  150.457   14.021  137.042   13.606  106.690   5.0324  101.672   5.1411 5.018654 7.194124 
1 1 1  -13    9    6 o  110.794   3.5614  161.327   10.305  171.557   14.855  151.839   14.306  113.899   4.9941  107.121   5.1139 6.778267 7.147985 
1 1 1  -13    9    7 o  118.491   3.5601  184.603   11.016  179.978   15.182  189.746   16.010  116.612   4.9853  119.690   5.1220 -3.078194 7.147562 
1 1 1  -13    9    8 o  105.633   3.6477  146.849   10.063  138.674   13.859  155.964   14.634  102.108   5.2147  108.436   5.1677 -6.327438 7.341556 
1 1 1  -13    9    9 o   35.495   8.8815   17.915   8.2127   17.915   8.2127   0.0000   0.0000   35.495   8.8815  ?   ?  0.000000 8.881545 
1 1 1  -13    9   10 o   57.531   4.4358   44.053   6.6130   38.626   9.2522   49.722   9.4556   53.151   6.8231   60.670   6.0485 -7.519081 9.118093 
1 1 1  -13    9   11 o   91.120   3.7785  109.612   8.9914  121.298   13.452  100.175   12.089   95.156   5.4358   86.470   5.3799 8.685715 7.647964 
1 1 1  -13    9   12 o   18.246   7.0985   3.0302   4.8608  -1.7975   7.7169   6.2054   6.2584   18.321   8.1204   22.720   8.2146 -4.398991 11.55080 
1 1 1  -13    9   13 o   52.393   4.7768   36.979   6.4640   38.715   9.5246   35.496   8.8012   52.681   7.1043   50.524   6.8467 2.156357 9.866557 
1 1 1  -13    9   14 o   38.381   5.9540   20.508   5.7745   25.190   9.2813   17.550   7.3759   41.252   8.8783   34.551   8.2821 6.700409 12.14153 
1 1 1  -13    9   15 o   45.797   4.9402   28.676   5.8149   33.617   8.9885   25.120   7.6256   48.411   7.3399   41.778   7.2523 6.633018 10.31843 
1 1 1  -13    9   16 o   23.298   7.2355   7.8250   4.8647   7.0789   7.1777   8.4590   6.6161   23.428   8.7410   24.476   8.4830 -1.047903 12.18057 
1 1 1  -13    9   17 o   17.251   6.7578   3.0050   4.4288   0.2555   6.6728   5.1697   5.9208   17.611   7.6867   20.690   7.8900 -3.078520 11.01534 
1 1 1  -13    9   18 o   41.705   5.1346   24.458   5.4742   19.084   8.1872   28.802   7.3617   34.330   9.0161   44.373   6.5497 -10.04357 11.14401 
1 1 1  -13    9   19 o   13.893   6.0453   0.1283   4.1000  -1.2409   6.3502   1.1071   5.3691   15.943   7.1934   16.307   7.0060 -0.3638344 10.04135 
1 1 1  -13    9   20 o   32.607   5.0461   15.331   4.1583   11.249   6.3614   18.377   5.4947   26.017   8.3007   34.935   6.2522 -8.918579 10.39188 
1 1 1  -13    9   21 o   19.964   6.3353   6.1154   3.7094   2.6501   5.2232   9.6418   5.2690   16.955   7.0778   24.215   7.5317 -7.259811 10.33552 
1 1 1  -13    9   22 o   34.795   4.7345   17.643   4.1904   8.3906   5.6401   29.044   6.2607   22.201   7.8237   43.926   5.5839 -21.72512 9.611989 
1 1 1  -13    9   23 o   19.229   5.9672   5.8893   3.3095   1.5928   4.6692   10.227   4.6915   15.075   6.5054   24.504   6.9890 -9.428616 9.548099 
1 1 1  -13   10    1 o  194.853   3.7770  499.183   19.220  492.664   26.973  505.908   27.394  192.912   5.3539  195.482   5.3660 -2.569641 7.580162 
1 1 1  -13   10    2 o  148.460   3.5950  289.639   13.938  282.442   19.451  297.234   19.983  146.136   5.0968  149.911   5.1041 -3.775024 7.213128 
1 1 1  -13   10    3 o   98.662   3.6080  127.952   9.2963  122.979   12.892  133.339   13.417   96.265   5.1468  100.250   5.1422 -3.985039 7.275433 
1 1 1  -13   10    4 o  123.628   3.5369  200.908   11.419  193.648   15.869  208.704   16.445  120.966   5.0232  125.583   5.0143 -4.617355 7.097568 
1 1 1  -13   10    5 o   58.666   4.5019   45.711   6.8447   40.861   9.5273   50.886   9.8399   54.846   6.7973   61.468   6.2153 -6.621815 9.210505 
1 1 1  -13   10    6 o   25.312   7.6006   8.7697   5.4273   10.054   7.6822   7.4900   7.6686   27.564   9.1458   25.166   9.0940 2.397223 12.89756 
1 1 1  -13   10    7 o   63.651   4.1870   53.714   6.9211   52.436   9.7557   55.008   9.8206   62.373   6.0659   63.935   5.9501 -1.561207 8.496954 
1 1 1  -13   10    8 o   85.012   3.8234   95.299   8.4884   87.947   11.863  103.014   12.151   81.019   5.6419   87.832   5.3226 -6.813644 7.756333 
1 1 1  -13   10    9 o   70.975   4.1325   66.835   7.6265   58.417   10.742   75.391   10.830   65.626   6.3470   74.926   5.5745 -9.299644 8.447501 
1 1 1  -13   10   10 o   30.412   7.9170   13.165   6.3492   4.7726   10.934   17.435   7.7989   25.433   10.390   34.828   8.6208 -9.394909 13.50092 
1 1 1  -13   10   11 o   39.600   5.9084   21.567   5.9233   22.147   8.9501   21.115   7.9013   39.028   8.9693   38.391   8.1338 0.6378441 12.10814 
1 1 1  -13   10   12 o   20.676   7.4983   5.1412   5.2202   7.6264   8.2914   3.5091   6.7191   25.148   9.3923   20.543   8.2340 4.604826 12.49056 
1 1 1  -13   10   13 o   31.119   6.9303   13.928   5.4876  -0.1934   8.1610   25.581   7.4139   19.415   8.4866   42.462   6.9244 -23.04782 10.95302 
1 1 1  -13   10   14 o   34.296   6.1500   16.670   5.3059   9.9201   8.2656   21.400   6.9198   26.592   9.4605   38.489   7.1474 -11.89718 11.85690 
1 1 1  -13   10   15 o   70.894   4.0578   67.779   7.4814   70.769   11.437   65.543   9.8910   70.951   6.2360   68.770   5.5548 2.181229 8.351251 
1 1 1  -13   10   16 o   20.392   7.2069   5.6148   4.7890   17.313   7.9326  -1.0940   6.0073   33.112   8.9569   15.943   7.1098 17.16934 11.43574 
1 1 1  -13   10   17 o   29.022   6.8198   12.677   5.0813   1.9605   8.0936   19.649   6.5282   19.760   8.5459   36.091   7.1789 -16.33081 11.16109 
1 1 1  -13   10   18 o   29.256   6.2775   12.822   4.6526   8.6265   7.0749   16.020   6.1760   23.744   8.7112   31.963   7.5238 -8.218679 11.51049 
1 1 1  -13   10   19 o   17.277   6.5418   3.8176   4.0520   11.916   6.5864  -1.1143   5.1398   26.629   8.4409   14.321   6.4656 12.30785 10.63265 
1 1 1  -13   10   20 o   18.406   6.2953   5.0181   3.6387   1.9187   5.1965   7.9997   5.0968   16.335   6.9517   22.274   7.4514 -5.938889 10.19062 
1 1 1  -13   10   21 o   19.755   6.2879   6.1583   3.6520   5.6625   5.1534   6.6584   5.1762   19.316   7.3622   20.354   7.4536 -1.038340 10.47653 
1 1 1  -13   10   22 o   13.598   5.7016   1.4929   3.4114   2.1006   4.6822   0.8052   4.9805   15.470   6.5915   14.786   6.5402 0.6839066 9.285589 
1 1 1  -13   10   23 o   11.424   5.1332  -0.4843   3.1952  -2.7032   4.5486   1.6773   4.4895   12.033   5.6575   14.816   6.3864 -2.783142 8.531857 
1 1 1  -13   11    1 o   95.762   3.6966  120.665   9.2446  115.186   12.861  126.523   13.298   93.039   5.3152   97.550   5.2389 -4.510292 7.463099 
1 1 1  -13   11    2 o   79.980   5.5743   85.425   11.570   85.425   11.570   0.0000   0.0000   79.980   5.5743  ?   ?  0.000000 5.574275 
1 1 1  -13   11    3 o   62.060   4.3891   51.122   7.0676   52.368   9.7801   49.760   10.225   62.358   6.0831   60.619   6.5637 1.738247 8.949108 
1 1 1  -13   11    4 o  170.446   3.7381  382.675   16.639  368.030   22.724  399.603   24.431  166.463   5.2273  173.361   5.3962 -6.897339 7.512893 
1 1 1  -13   11    5 o   47.025   5.1430   29.703   6.2130   26.231   8.5380   33.611   9.0579   43.370   7.8263   49.433   7.2302 -6.063614 10.65489 
1 1 1  -13   11    6 o   16.740   7.0180   0.8341   5.1672  -1.3484   7.5665   2.7416   7.0735   18.503   8.1276   20.619   8.3828 -2.116453 11.67600 
1 1 1  -13   11    7 o   47.181   5.3368   30.044   6.4601   36.110   9.3603   24.526   8.9270   51.153   7.2066   41.549   8.5133 9.603825 11.15401 
1 1 1  -13   11    8 o   64.801   4.2804   55.889   7.2030   56.443   10.326   55.364   10.053   64.462   6.2104   63.881   6.1003 0.5816307 8.705312 
1 1 1  -13   11    9 o   75.376   4.0894   75.536   8.0196   81.124   11.908   70.898   10.849   77.373   5.9387   72.371   5.7885 5.001709 8.293058 
1 1 1  -13   11   10 o   47.451   6.3527   31.117   7.6746   29.703   15.461   31.580   8.8407   43.334   12.785   47.367   7.3879 -4.032841 14.76646 
1 1 1  -13   11   11 o   34.264   6.7460   16.675   5.8215   15.171   8.8794   17.809   7.7097   31.902   9.7535   34.746   8.5538 -2.843418 12.97302 
1 1 1  -13   11   12 o   12.756   5.9128  -3.5046   4.6903  -5.4693   7.7578  -2.3728   5.8884   16.258   7.5596   15.278   6.9070 0.9804134 10.23979 
1 1 1  -13   11   13 o   22.876   7.3385   7.4337   4.9669   14.414   8.5374   3.8621   6.1068   30.618   9.5978   19.895   7.8905 10.72304 12.42489 
1 1 1  -13   11   14 o   31.033   6.7529   14.093   5.3173   10.535   8.3483   16.521   6.8973   26.769   9.5094   33.006   8.0694 -6.237076 12.47171 
1 1 1  -13   11   15 f   23.170   7.4036   7.9120   5.0592   6.8970   7.9943   8.5900   6.5342   23.309   9.0936   24.210   8.4281 -0.9011497 12.39868 
1 1 1  -13   11   16 o   16.099   6.6595   1.8780   4.5641   6.7983   7.8954  -0.5913   5.5933   22.795   8.9937   15.517   6.8938 7.277966 11.33186 
1 1 1  -13   11   17 o   18.583   6.9788   4.5101   4.5899   6.7592   7.3060   3.0436   5.8995   22.131   8.6769   18.260   7.5638 3.871635 11.51080 
1 1 1  -13   11   18 o   13.163   5.7866  -0.1049   3.8422   1.4970   6.0279  -1.2011   4.9865   17.002   7.3640   14.033   6.3489 2.969121 9.723021 
1 1 1  -13   11   19 o   20.622   6.3658   6.6089   3.7720   11.966   5.7206   2.4887   5.0171   26.694   7.7492   16.588   6.9319 10.10503 10.39720 
1 1 1  -13   11   20 o   27.677   5.4859   11.668   3.8250   10.990   5.4455   12.328   5.3739   25.200   7.6239   26.905   7.4118 -1.704933 10.63286 
1 1 1  -13   11   21 o   12.492   5.5193   0.1141   3.5371   5.3000   5.1227  -4.6109   4.8898   18.557   7.2683   11.664   5.5914 6.892711 9.170177 
1 1 1  -13   11   22 o   14.937   6.2990   2.1740   4.2028   0.8393   5.0340   5.2448   7.6355   14.694   6.5335   19.110   8.2825 -4.416254 10.54926 
1 1 1  -13   12    1 o   92.398   3.8735  112.574   9.3467  113.912   13.207  111.232   13.229   92.336   5.5021   91.210   5.5807 1.125862 7.836898 
1 1 1  -13   12    2 o   81.641   4.0635   88.003   8.6638   92.899   12.197   83.017   12.309   83.279   5.6413   78.557   6.0464 4.722252 8.269417 
1 1 1  -13   12    3 o   59.376   4.6419   47.006   7.1406   43.141   10.057   50.936   10.140   56.123   7.0151   61.261   6.4342 -5.137905 9.518968 
1 1 1  -13   12    4 o  155.330   3.7447  318.357   15.190  307.686   20.855  330.417   22.170  151.940   5.2559  157.367   5.3946 -5.427155 7.531627 
1 1 1  -13   12    5 o   89.686   3.9174  106.316   9.1753  109.195   12.812  103.285   13.146   90.226   5.4631   87.604   5.7786 2.622177 7.952243 
1 1 1  -13   12    6 o   62.746   4.5564   52.581   7.4153   48.591   10.552   56.473   10.423   59.444   6.9271   64.414   6.2756 -4.970310 9.347095 
1 1 1  -13   12    7 o   24.218   7.9528   7.9161   5.8143   22.359   9.3339  -1.2420   7.4325   39.121   9.2768   18.241   8.0330 20.87966 12.27144 
1 1 1  -13   12    8 o   54.649   5.0180   40.339   7.0816   45.012   10.745   36.752   9.4157   56.685   7.4381   51.237   7.2384 5.448097 10.37882 
1 1 1  -13   12    9 o   31.808   7.0958   14.504   5.7446   8.1696   8.4236   20.011   7.8543   25.570   9.4833   36.986   8.3317 -11.41560 12.62340 
1 1 1  -13   12   10 o   46.934   7.8806   31.896   9.3168   31.896   9.3168   0.0000   0.0000   46.934   7.8806  ?   ?  0.000000 7.880579 
1 1 1  -13   12   11 o   34.632   6.3510   17.090   5.5323   16.001   8.6638   17.841   7.1887   32.224   9.5866   34.600   8.0989 -2.375881 12.54970 
1 1 1  -13   12   12 o   15.645   6.7468   0.2653   5.0156   5.3390   8.1372  -2.8435   6.3694   22.589   9.0587   15.548   7.0895 7.041104 11.50309 
1 1 1  -13   12   13 o   33.481   6.7792   16.449   5.7242   9.4309   8.5906   22.054   7.6767   25.742   9.5709   38.184   7.9566 -12.44123 12.44629 
1 1 1  -13   12   14 o   16.790   6.7248   2.6106   4.4783  -4.3837   7.0324   7.3822   5.8084   15.427   7.1811   22.641   7.9427 -7.214484 10.70765 
1 1 1  -13   12   15 o   17.559   6.9441   3.3215   4.7170  -1.5782   7.4131   6.6551   6.1146   16.992   7.7093   21.723   8.0751 -4.730793 11.16423 
1 1 1  -13   12   16 o   18.285   6.8556   4.4008   4.4258   6.3475   7.0126   3.1120   5.7057   21.540   8.4832   18.061   7.4564 3.479620 11.29439 
1 1 1  -13   12   17 o   40.383   5.0261   23.516   5.1858   29.139   8.1569   19.703   6.7183   42.637   7.6045   34.900   7.5876 7.736893 10.74245 
1 1 1  -13   12   18 o   27.039   6.1155   11.333   4.2172   16.169   6.5111   7.8378   5.5352   30.773   8.0204   21.915   7.7476 8.858116 11.15133 
1 1 1  -13   12   21 o   15.933   6.2031   3.5709   3.7140   2.6785   5.1183   4.5632   5.3976   16.037   6.8638   17.716   7.2761 -1.678684 10.00263 
1 1 1  -13   13    1 o   23.270   7.8214   7.0760   5.6158   14.914   8.1338  -0.0641   7.7632   32.244   9.2046   19.429   8.3861 12.81526 12.45195 
1 1 1  -13   13    2 o   28.338   7.2313   11.351   5.3692   14.970   8.0043   8.3907   7.2397   32.262   9.1037   25.503   8.8718 6.759115 12.71171 
1 1 1  -13   13    3 o   65.724   4.4843   57.652   7.6509   52.152   10.577   63.688   11.080   61.686   6.6723   68.409   6.2719 -6.723255 9.157293 
1 1 1  -13   13    4 o  128.466   3.7786  218.382   12.677  196.286   17.106  245.302   18.881  120.954   5.4153  135.262   5.3451 -14.30803 7.608961 
1 1 1  -13   13    5 o   74.777   4.3451   74.649   8.4486   75.428   12.079   73.903   11.822   74.294   6.2844   73.572   6.2109 0.7223740 8.835682 
1 1 1  -13   13    6 o   21.791   7.7646   5.9396   5.5700   11.648   8.8054   2.1317   7.1917   28.825   9.7933   19.997   8.3228 8.828487 12.85213 
1 1 1  -13   13    7 o   31.945   7.1749   14.681   5.8393   11.937   9.0193   16.662   7.6618   28.950   9.9112   33.542   8.6800 -4.591908 13.17474 
1 1 1  -13   13    8 o   65.592   4.5803   58.119   7.7964   45.994   11.299   69.137   10.771   56.501   7.8717   70.827   5.8764 -14.32606 9.823251 
1 1 1  -13   13    9 o   49.428   5.2188   33.602   6.6347   42.180   10.637   28.140   8.4883   53.902   7.7818   43.931   7.6783 9.971619 10.93221 
1 1 1  -13   13   10 o   25.517   7.5512   9.6025   5.3860   15.389   8.5224   5.7541   6.9498   31.405   9.5456   22.108   8.5194 9.297136 12.79448 
1 1 1  -13   13   11 o   71.477   4.7161   69.900   8.7538   63.232   14.775   73.506   10.866   64.253   9.0561   72.483   5.7889 -8.229050 10.74823 
1 1 1  -13   13   12 o   16.741   6.8864   2.0709   4.8441  -5.3204   7.7110   6.8895   6.2260   15.888   7.4365   22.378   8.1776 -6.490106 11.05326 
1 1 1  -13   13   13 o   14.491   6.4386  -0.7097   4.8805 -12.9492   7.8830   6.8977   6.2148   13.411   6.5796   22.135   8.1579 -8.723727 10.48054 
1 1 1  -13   13   14 o   39.595   12.960   33.231   15.446   33.231   15.446   0.0000   0.0000   39.595   12.960  ?   ?  0.000000 12.96045 
1 1 1  -13   13   17 o   31.688   5.5885   15.159   4.4557   11.310   6.3229   18.957   6.2798   25.282   8.2930   33.986   7.2937 -8.703835 11.04407 
1 1 1  -13   13   18 o   12.422   5.4628   0.1505   3.4271  -3.7398   4.7752   4.2823   4.9213   11.963   5.6760   17.647   7.0561 -5.683928 9.055704 
1 1 1  -13   13   19 o   17.765   6.4193   5.0062   3.8210  -5.1801   5.0947   18.102   5.7766   11.628   5.6083   32.608   6.9933 -20.97938 8.964354 
1 1 1  -13   13   20 o   14.420   6.0092   2.1674   3.7557   0.7360   5.2775   3.6360   5.3459   14.737   6.6111   16.841   7.1032 -2.104032 9.703723 
1 1 1  -13   14    1 o   46.128   5.7479   29.140   6.7740   28.032   9.5411   30.266   9.6191   44.033   8.6055   45.929   8.3262 -1.895573 11.97413 
1 1 1  -13   14    2 o   70.132   4.3870   65.827   7.9944   70.171   11.388   61.607   11.225   71.595   6.1504   66.869   6.5106 4.726608 8.956328 
1 1 1  -13   14    3 o   32.705   6.9948   15.262   5.7935   9.0564   8.3137   21.121   8.0780   26.298   9.4739   38.049   8.3579 -11.75120 12.63367 
1 1 1  -13   14    4 o   55.353   5.0296   41.602   7.1912   47.613   10.801   36.816   9.6381   58.094   7.2789   50.893   7.4743 7.200714 10.43297 
1 1 1  -13   14    5 o   27.313   7.9536   10.887   6.0180   13.534   8.8850   8.6440   8.1801   30.164   9.8275   25.636   9.3727 4.527943 13.58040 
1 1 1  -13   14    6 o   10.792   5.2947  -9.6187   5.1061  -4.5178   7.7712 -13.4939   6.7735   16.659   7.6827   12.129   5.9795 4.530233 9.735427 
1 1 1  -13   14    7 o   37.632   6.6170   20.284   6.2655   23.880   9.6646   17.678   8.2291   39.243   9.5263   33.914   9.1014 5.328720 13.17518 
1 1 1  -13   14    8 o   21.379   7.6319   6.0677   5.3836  -3.9662   8.5817   12.579   6.9130   17.681   8.1244   28.751   8.5657 -11.06956 11.80580 
1 1 1  -13   14   12 o   20.025   9.0443   0.0167   10.069   0.0167   10.069   0.0000   0.0000   20.025   9.0443  ?   ?  0.000000 9.044324 
1 1 1  -13   14   13 o   15.486   6.5374   1.4765   4.5345  -2.3705   7.0085   4.2464   5.9470   15.931   7.3283   19.150   7.7214 -3.219012 10.64533 
1 1 1  -13   14   14 o   17.071   6.6716   3.5431   4.3088   8.7128   6.7284  -0.0509   5.6100   23.137   8.4941   15.468   6.8863 7.669103 10.93486 
1 1 1  -13   14   15 o   17.689   6.5455   4.4126   4.0085   13.124   6.2738  -1.5975   5.2109   27.522   8.1510   13.908   6.3686 13.61399 10.34396 
1 1 1  -13   14   16 o   22.935   6.3625   8.4612   3.9446   7.0451   5.5140   9.9456   5.6454   20.747   7.6769   23.863   7.8365 -3.116146 10.97021 
1 1 1  -13   14   17 o   9.5960   4.6350  -4.3909   3.5114  -4.9847   4.8501  -3.7369   5.0904   11.447   5.5085   12.321   5.8500 -0.8740635 8.035278 
1 1 1  -13   14   18 o   15.021   6.0606   2.7936   3.6666  -1.5031   5.0296   7.6674   5.3567   13.206   6.1218   20.606   7.5768 -7.400225 9.740877 
1 1 1  -13   14   19 o   11.945   5.3593  -0.2003   3.4689  -2.8172   4.8780   2.4770   4.9339   12.251   5.7901   15.573   6.7038 -3.321952 8.858118 
1 1 1  -13   15    7 o   61.132   4.9677   51.602   7.8622   45.009   11.612   57.183   10.683   54.426   8.4435   63.128   6.5767 -8.701878 10.70265 
1 1 1  -13   15    8 o   20.079   7.6510   4.9652   5.5646   16.762   9.2417  -1.7441   6.9696   31.767   9.9904   16.656   7.5236 15.11062 12.50650 
1 1 1  -13   15    9 f   44.036   5.7073   27.756   6.4091   29.503   10.071   26.567   8.3090   42.525   9.3250   41.444   7.9664 1.080448 12.26455 
1 1 1  -13   15   10 o   41.312   6.1849   25.116   6.4676   26.282   9.9849   24.273   8.4891   39.071   9.8021   38.619   8.6340 0.4521446 13.06241 
1 1 1  -13   15   11 o   25.371   9.4913   10.670   8.4739   10.670   8.4739   0.0000   0.0000   25.371   9.4913  ?   ?  0.000000 9.491288 
1 1 1  -13   15   12 o   13.520   6.0224  -0.4833   4.2968  -0.6753   6.6508  -0.3458   5.6293   16.252   7.3446   15.330   6.8562 0.9218998 10.04740 
1 1 1  -13   15   13 o   25.466   6.8056   10.414   4.6126   12.645   7.2679   8.9085   5.9687   26.486   8.8978   23.067   8.0538 3.418583 12.00144 
1 1 1  -13   15   14 o   15.405   6.2429   2.5304   3.9088   13.560   6.2274  -4.6400   5.0211   27.762   8.0927   12.024   5.7372 15.73815 9.920029 
1 1 1  -13   15   15 o   16.097   6.1930   3.5175   3.6679   3.8691   5.1948   3.1680   5.1795   17.409   7.1428   16.808   7.0351 0.6013145 10.02553 
1 1 1  -13   15   16 o   23.107   6.1708   8.8028   3.7939   7.8784   5.1921   9.8618   5.5573   21.025   7.4961   23.071   7.7804 -2.046335 10.80399 
1 1 1  -13   15   17 o   21.928   6.3956   8.2186   3.8885   9.3536   5.6499   7.1970   5.3600   22.099   7.8259   19.961   7.5321 2.137993 10.86173 
1 1 1  -13   16    1 o   18.693   7.4663   3.2734   5.5035   4.1287   7.9892   2.5011   7.5922   21.569   8.8546   20.121   8.4748 1.447622 12.25668 
1 1 1  -13   16    2 o   14.772   6.5457  -0.8750   5.0109  -0.5136   8.4056  -1.0742   6.2412   19.076   8.4642   16.321   7.2649 2.755610 11.15442 
1 1 1  -13   16    3 o   36.686   6.5630   19.529   6.0569   8.1484   8.5355   31.073   8.5962   24.719   9.4622   45.896   7.4255 -21.17762 12.02794 
1 1 1  -13   16    4 o   23.489   7.7748   8.0942   5.5529   6.4958   8.3799   9.3454   7.4144   23.259   9.2373   25.199   8.9607 -1.940424 12.86939 
1 1 1  -13   16    5 o   28.267   7.5050   12.203   5.6330   19.061   8.7003   7.2539   7.3913   34.183   9.4364   23.194   8.8226 10.98901 12.91835 
1 1 1  -13   16    6 o   19.889   7.7302   4.7273   5.7600  -1.2181   8.6767   9.4119   7.7019   18.604   8.3999   24.997   9.1014 -6.392317 12.38521 
1 1 1  -13   16    7 o   14.759   6.5914  -0.8580   5.1838  -2.5315   8.6572   0.0775   6.4724   17.813   8.1756   16.914   7.4698 0.8987236 11.07424 
1 1 1  -13   16    8 o   33.239   6.9176   16.932   5.8093   25.035   9.3006   11.748   7.4389   38.372   9.3637   26.586   9.0016 11.78612 12.98870 
1 1 1  -13   16    9 o   28.405   7.2709   12.811   5.4164   20.371   8.8572   8.2951   6.8455   33.875   9.5827   23.056   8.5493 10.81880 12.84206 
1 1 1  -13   16   10 o   28.782   6.8342   13.061   5.0603   10.443   7.9629   14.834   6.5539   24.700   9.2084   29.629   8.1945 -4.929420 12.32658 
1 1 1  -13   16   11 o   46.333   5.0925   31.238   6.0602   33.277   9.2036   29.678   8.0522   44.479   8.2262   42.794   7.4773 1.685322 11.11668 
1 1 1  -13   16   12 o   36.402   5.3881   19.768   4.9674   13.324   7.1890   25.655   6.8716   26.841   8.8446   40.173   6.7919 -13.33169 11.15151 
1 1 1  -13   16   13 o   13.747   5.8884   1.1031   3.7722   2.1691   5.5576   0.1925   5.1366   16.396   7.0862   14.646   6.5498 1.749574 9.649572 
1 1 1  -13   16   14 o   20.433   6.6059   7.0199   4.0189   3.9686   5.6831   10.072   5.6840   17.515   7.3523   23.308   7.8686 -5.793016 10.76898 
1 1 1  -13   16   15 o   14.277   5.8758   2.2612   3.5288   9.3064   5.2430  -3.5729   4.7712   22.312   7.5571   11.789   5.6161 10.52290 9.415422 
1 1 1  -13   16   16 o   11.731   5.3206  -0.5452   3.5268  -0.4056   4.7123  -0.7229   5.3178   13.320   6.0830   13.772   6.3528 -0.4522781 8.795553 
1 1 1  -13   17    1 o   25.926   7.5728   10.283   5.4482   13.254   8.3489   8.0796   7.1900   28.626   9.5362   23.760   8.7714 4.865694 12.95671 
1 1 1  -13   17    2 o   19.434   7.4335   4.6308   5.2653   9.0265   8.0083   1.2838   6.9880   24.732   9.2319   18.334   7.9350 6.397964 12.17341 
1 1 1  -13   17    3 o   42.998   5.7041   26.548   6.2471   30.364   9.3238   23.439   8.4154   43.838   8.4505   38.225   8.6340 5.613407 12.08127 
1 1 1  -13   17    4 o   24.947   7.8146   9.7785   5.6609   14.472   9.0273   6.7366   7.2673   28.999   9.9156   22.242   8.6722 6.757795 13.17295 
1 1 1  -13   17    5 o   26.644   7.7282   11.347   5.6918   10.967   8.9236   11.608   7.3903   25.835   9.7251   26.435   8.9720 -0.6009235 13.23156 
1 1 1  -13   17    6 o   27.002   7.5262   11.696   5.5058   14.927   8.8798   9.6787   7.0176   28.861   9.8345   24.402   8.7132 4.459339 13.13917 
1 1 1  -13   17    7 o   29.834   6.9563   14.026   5.3201   8.1800   8.1897   18.294   6.9976   23.051   9.1391   33.177   8.1380 -10.12683 12.23720 
1 1 1  -13   17    8 o   36.683   6.0342   20.339   5.5796   20.608   8.8042   20.159   7.2130   33.385   9.5910   34.646   8.1146 -1.261044 12.56317 
1 1 1  -13   17    9 o   25.520   7.2853   10.800   5.0953   6.6250   8.0299   13.614   6.5926   21.316   8.8267   27.745   8.3872 -6.429115 12.17607 
1 1 1  -13   17   10 o   23.525   6.9083   9.1137   4.5232   5.7478   6.7176   11.905   6.1180   19.988   8.1525   25.916   8.1249 -5.928591 11.50986 
1 1 1  -13   17   11 o   17.583   6.6772   4.5265   4.2293   2.7894   5.9591   6.2896   6.0036   17.112   7.3669   19.892   7.8444 -2.779839 10.76132 
1 1 1  -13   17   12 o   15.069   6.7747   0.5453   5.5737   0.0000   0.0000   0.5453   5.5737  ?   ?    15.069   6.7747 0.000000 6.774695 
1 1 1  -13   17   13 o   15.691   6.2494   3.3625   3.8455   0.9167   5.4003   5.8785   5.4772   14.934   6.6944   18.745   7.4606 -3.811100 10.02378 
1 1 1  -13   17   14 o   17.187   6.3790   4.7966   3.8128   1.0735   5.2392   8.9882   5.5592   14.747   6.6035   21.529   7.7480 -6.782485 10.18024 
1 1 1  -13   18    1 o   37.694   6.3009   21.226   5.9837   14.039   8.8160   27.364   8.1478   28.262   9.7925   41.607   7.7848 -13.34444 12.50990 
1 1 1  -13   18    2 f   24.390   7.4251   9.4650   5.1535   0.9411   7.9962   15.521   6.7401   18.540   8.2395   30.611   8.2462 -12.07113 11.65714 
1 1 1  -13   18    3 o   28.989   6.8124   13.132   5.0701   5.5284   8.2422   17.761   6.4308   21.294   8.8904   33.235   7.5775 -11.94045 11.68152 
1 1 1  -13   18    4 o   58.578   7.1045   53.461   10.646   53.461   10.646   0.0000   0.0000   58.578   7.1045  ?   ?  0.000000 7.104450 
1 1 1  -13   18    5 o   16.936   6.8072   3.2546   4.6064   7.2716   7.5759   0.8984   5.8022   21.892   8.7544   16.196   7.1157 5.696184 11.28151 
1 1 1  -13   18    6 o   22.746   7.1531   8.4628   4.7379   2.2414   7.4565   12.675   6.1357   18.280   8.0480   27.049   8.0723 -8.769083 11.39877 
1 1 1  -13   18    7 f   19.712   7.0332   6.0802   4.5715   5.5814   6.9457   6.4614   6.0721   20.008   8.2400   20.426   7.9374 -0.4173336 11.44113 
1 1 1  -13   18    8 o   22.186   6.8794   8.1665   4.3996   10.847   6.5498   5.9630   5.9390   24.323   8.4399   19.722   7.7942 4.600725 11.48829 
1 1 1  -13   18    9 o   21.248   6.8277   7.5915   4.2981   7.4984   6.1231   7.6820   6.0348   20.837   8.0053   21.009   7.9766 -0.1716652 11.30095 
1 1 1  -13   18   10 o   10.134   4.8876  -4.4335   3.8688  -9.9529   5.3827   1.4649   5.5644   10.403   5.1646   15.574   6.8995 -5.170630 8.618356 
1 1 1  -13   18   11 o   20.843   6.6010   7.5470   4.0286   1.5047   5.4015   15.122   6.0478   15.265   6.7786   28.187   7.8990 -12.92218 10.40886 
1 1 1  -13   18   12 o   15.345   7.0220   0.7073   6.3206   0.6954   8.8961   0.7193   8.9818   16.873   7.9262   16.923   7.9543 -0.4973412E-01 11.22927 
1 1 1  -13   18   13 o   16.595   6.5669   4.3394   4.2208   3.4478   5.9331   5.2530   6.0058   16.569   7.2395   17.866   7.5319 -1.297033 10.44699 
1 1 1  -13   19    1 o   32.638   6.0711   16.293   4.9843   13.315   8.0489   18.146   6.3479   26.781   9.3524   33.247   7.4908 -6.465992 11.98244 
1 1 1  -13   19    2 o   43.177   5.1293   27.282   5.6706   38.425   9.1705   20.384   7.2154   48.663   7.4536   34.512   8.1380 14.15083 11.03555 
1 1 1  -13   19    3 o   10.584   5.0788  -4.5771   4.0571  -0.3617   6.5964  -7.1421   5.1455   16.027   7.2719   11.216   5.4621 4.811705 9.094737 
1 1 1  -13   19    4 o   27.724   6.6010   12.393   4.7106   7.7849   7.0199   16.167   6.3534   21.639   8.4986   30.521   7.9071 -8.882484 11.60810 
1 1 1  -13   19    5 o   36.901   5.2300   20.392   4.8990   22.451   6.9574   18.367   6.8994   36.349   7.5749   32.012   8.2125 4.336300 11.17252 
1 1 1  -13   19    6 o   16.244   6.4828   3.4042   4.1458   5.4147   5.8500   1.3756   5.8761   18.961   7.6536   16.006   7.0907 2.954828 10.43334 
1 1 1  -13   19    7 o   10.768   5.0905  -2.9001   3.7747  -0.9485   5.2404  -5.0045   5.4418   13.836   6.3542   12.152   5.8443 1.683949 8.633145 
1 1 1  -13   19    8 o   17.878   6.6515   5.1836   4.1504   4.5000   5.8347   5.8838   5.9052   17.745   7.4493   18.869   7.6639 -1.123610 10.68774 
1 1 1  -13   19    9 f   15.254   6.1826   3.0704   3.8345   6.1638   5.7976   0.6651   5.1123   18.817   7.6109   14.382   6.4750 4.434442 9.992521 
1 1 1  -13   19   10 o   16.772   6.4938   4.4840   4.0529   5.5568   5.5299   3.2390   5.9572   18.111   7.3930   16.529   7.2373 1.582165 10.34577 
1 1 1  -13   19   11 o   10.546   5.0312  -3.1290   3.8589  -6.4580   5.3220   0.5616   5.6036   11.149   5.4566   14.527   6.6338 -3.377383 8.589569 
1 1 1  -13   20    1 o   35.063   5.3214   18.595   4.7197   18.217   6.6304   18.983   6.7199   32.026   7.9617   32.755   7.9387 -0.7282715 11.24329 
1 1 1  -13   20    2 o   40.929   4.7643   24.739   4.9972   25.569   7.0282   23.891   7.1066   38.996   7.1653   37.164   7.5791 1.831860 10.42993 
1 1 1  -13   20    3 o   13.727   5.9656   0.9831   3.9824   0.0667   5.5959   1.9235   5.6687   14.806   6.7097   16.031   7.0385 -1.225007 9.724228 
1 1 1  -13   20    4 o   13.714   5.8523   1.4258   3.7013   5.0348   5.3760  -1.8268   5.1036   18.106   7.3270   13.134   6.1149 4.972677 9.543485 
1 1 1  -13   20    5 o   11.457   5.3272  -1.7639   3.8532  -2.4171   5.2553  -1.0045   5.6663   12.927   6.0786   14.072   6.5144 -1.145722 8.909953 
1 1 1  -13   20    6 o   13.906   5.9995   1.5262   3.9695   6.6067   5.5239  -3.8990   5.7082   19.175   7.5363   12.676   6.0673 6.499105 9.675116 
1 1 1  -13   20    7 o   18.347   6.6979   5.8439   4.1752   8.6974   5.7971   2.7683   6.0184   20.953   7.8480   16.262   7.1914 4.691313 10.64460 
1 1 1  -13   20    8 f   14.007   6.0732   1.6615   4.1082   3.3882   5.7341  -0.1595   5.8886   16.393   7.1411   14.397   6.6563 1.996243 9.762257 
1 1 1  -13   21    1 o   17.402   6.6360   4.8779   4.1882   10.372   6.3126   0.5581   5.5976   22.634   8.2399   14.794   6.7070 7.839767 10.62451 
1 1 1  -13   21    2 f   20.213   6.8006   7.2744   4.2456   3.8490   5.7419   11.406   6.3059   16.968   7.2663   23.530   8.2746 -6.562140 11.01222 
1 1 1  -13   21    3 o   12.376   5.6141  -0.3446   3.9292  -5.7172   5.1805   6.9321   6.0290   11.316   5.5042   19.348   7.7838 -8.031759 9.533326 
1 1 1  -13   21    4 o   17.524   6.4421   5.1809   3.8720   2.6731   5.5941   7.4872   5.3647   15.906   6.9876   19.837   7.5234 -3.931517 10.26785 
1 1 1  -13   21    5 o   11.179   5.2343  -1.8654   3.8262  -1.9797   5.2027  -1.7308   5.6466   12.813   6.0322   13.378   6.2940 -0.5649509 8.717902 
1 1 1  -12  -22    1 o   21.457   7.1268   7.3054   4.6643  -0.1208   6.1976   17.007   7.0835   15.970   7.1645   31.334   8.4590 -15.36375 11.08537 
1 1 1  -12  -22    2 o   43.450   5.2727   27.541   5.8604   13.677   7.7136   46.471   9.0129   27.510   9.1662   55.325   6.3534 -27.81513 11.15277 
1 1 1  -12  -22    3 o   14.321   6.1963   0.6818   4.2588  -2.2186   5.9724   3.6825   6.0747   14.619   6.7394   18.494   7.6692 -3.874830 10.20962 
1 1 1  -12  -22    4 o   29.450   6.5014   13.472   4.8664   7.3548   6.7060   20.278   7.0731   21.859   8.3824   35.053   7.9139 -13.19483 11.52799 
1 1 1  -12  -22    5 o   22.259   6.9147   7.8265   4.4426   2.3406   6.1054   14.000   6.4766   17.554   7.5044   28.713   8.2194 -11.15864 11.12992 
1 1 1  -12  -22    6 o   25.083   6.7281   9.9299   4.4982   10.852   6.4802   9.0726   6.2490   25.281   8.4004   23.474   8.2382 1.806648 11.76584 
1 1 1  -12  -22    7 o   31.353   10.611   19.415   10.336   19.415   10.336   0.0000   0.0000   31.353   10.611  ?   ?  0.000000 10.61064 
1 1 1  -12  -22    9 o   36.387   5.2366   19.296   4.8328   18.295   6.7835   20.328   6.8870   33.276   7.9203   35.373   7.6758 -2.097168 11.02953 
1 1 1  -12  -22   10 o   19.337   6.5886   5.6029   3.9856   4.4060   5.5959   6.8351   5.6779   18.807   7.5227   21.144   7.7969 -2.337170 10.83433 
1 1 1  -12  -22   11 o   13.663   5.8017   0.9362   3.6048  -3.7197   5.1307   5.4749   5.0657   12.773   6.0063   19.525   7.3318 -6.751907 9.477915 
1 1 1  -12  -21    1 o   19.534   6.9991   5.5276   4.5318  -3.5686   6.1482   16.349   6.7060   14.298   6.6753   31.461   8.1103 -17.16293 10.50414 
1 1 1  -12  -21    2 o   14.993   6.1846   1.7723   3.9207  -0.0100   5.3783   3.7934   5.7275   15.362   6.7956   18.573   7.5461 -3.210555 10.15501 
1 1 1  -12  -21    3 o   33.340   5.4558   16.201   4.5859   14.464   6.2237   18.264   6.7831   29.854   7.8707   33.673   7.8571 -3.818913 11.12122 
1 1 1  -12  -21    4 o   42.294   4.7013   25.235   5.1049   21.157   7.1429   29.491   7.2984   36.488   7.7361   44.365   6.4914 -7.877193 10.09883 
1 1 1  -12  -21    5 o   37.046   7.6374   21.652   7.1433   21.652   7.1433   0.0000   0.0000   37.046   7.6374  ?   ?  0.000000 7.637383 
1 1 1  -12  -21    7 o   31.465   5.4676   14.423   4.3298   8.3907   5.7783   22.146   6.5384   23.183   7.9331   38.162   6.8103 -14.97969 10.45534 
1 1 1  -12  -21    8 o   20.479   6.4137   6.2853   3.8134   7.4878   5.6890   5.3041   5.1387   22.186   7.8533   19.698   7.3868 2.488565 10.78145 
1 1 1  -12  -21    9 o   25.529   6.2563   9.8954   4.1385   10.399   5.9753   9.4312   5.7374   25.346   8.0405   24.297   7.8962 1.048906 11.26939 
1 1 1  -12  -21   10 o   26.902   6.0195   10.882   4.1233   8.3219   5.6856   13.721   5.9887   23.020   7.8692   29.160   7.7365 -6.139990 11.03533 
1 1 1  -12  -21   11 o   36.258   6.6639   20.050   6.0774   0.0000   0.0000   20.050   6.0774  ?   ?    36.258   6.6639 0.000000 6.663914 
1 1 1  -12  -21   12 o   16.646   6.1750   3.5940   3.5719   2.1099   5.2012   4.9186   4.9138   16.684   7.0201   19.040   7.2053 -2.356586 10.05971 
1 1 1  -12  -21   13 o   23.642   6.1921   8.5661   3.8686   2.8394   5.4379   14.434   5.5046   17.462   7.2500   30.220   7.0961 -12.75754 10.14482 
1 1 1  -12  -21   14 o   12.715   5.4706   0.4001   3.2821   1.3870   4.7718  -0.4860   4.5214   15.590   6.6488   13.858   6.1749 1.732142 9.073908 
1 1 1  -12  -21   15 o   15.609   5.9261   2.9788   3.3308   2.6249   4.8571   3.2931   4.5763   16.697   6.8852   17.066   6.8110 -0.3682232 9.684785 
1 1 1  -12  -20    1 o   10.816   5.0227  -2.4806   3.4079  -4.4277   4.8467  -0.5766   4.7927   12.246   5.7828   14.423   6.3959 -2.176565 8.622510 
1 1 1  -12  -20    2 o   66.700   3.6176   60.226   6.2779   50.988   8.7201   70.165   9.0453   59.857   5.6451   70.974   4.9103 -11.11668 7.481885 
1 1 1  -12  -20    3 o   14.952   5.9632   2.0250   3.5058  -2.1391   5.3790   5.1001   4.6224   14.311   6.5213   19.486   7.0575 -5.175404 9.609164 
1 1 1  -12  -20    5 o   62.011   3.5370   51.924   5.7042   49.500   8.3855   54.012   7.7822   59.197   5.4866   62.388   4.8137 -3.191257 7.298896 
1 1 1  -12  -20    6 o   18.909   6.0822   5.0840   3.4101   2.7036   5.4732   6.5944   4.3598   17.862   7.3305   21.247   6.8817 -3.384237 10.05453 
1 1 1  -12  -20    7 o   15.798   5.9353   2.8957   3.3207   4.5807   5.1755   1.7167   4.3292   19.328   7.3754   15.710   6.4912 3.618583 9.825079 
1 1 1  -12  -20    8 o   33.099   4.7207   15.345   3.9649   16.852   6.0835   14.232   5.2277   33.349   7.1962   30.870   6.6787 2.479553 9.817883 
1 1 1  -12  -20    9 o   30.989   4.9222   13.566   3.8503   19.492   5.8720   9.0954   5.0996   36.416   6.4085   24.435   7.3744 11.98016 9.769917 
1 1 1  -12  -20   10 o   47.269   3.8804   30.486   4.7479   23.212   6.6556   38.024   6.7751   39.582   6.6762   52.085   5.0441 -12.50323 8.367462 
1 1 1  -12  -20   11 o   21.886   6.1956   7.1122   3.7011   6.4855   5.3480   7.6882   5.1273   21.312   7.6068   22.624   7.4701 -1.312391 10.66143 
1 1 1  -12  -20   12 o   20.524   6.2827   6.2177   3.6830  -0.0686   5.1296   12.906   5.2912   15.210   6.6863   28.998   7.0544 -13.78816 9.719632 
1 1 1  -12  -20   13 o   20.110   6.0589   5.9778   3.4446   8.1465   5.0324   4.0661   4.7249   23.022   7.3868   18.254   7.0272 4.768579 10.19544 
1 1 1  -12  -20   14 o   40.674   4.0275   22.863   4.2218   14.396   5.6864   33.262   6.3019   30.325   7.2738   48.402   5.0604 -18.07642 8.860958 
1 1 1  -12  -20   15 f   38.847   4.3421   21.106   4.3298   9.1020   5.6659   37.956   6.7128   23.912   7.8506   51.661   5.0398 -27.74945 9.329055 
1 1 1  -12  -20   16 f   48.561   3.6791   32.362   4.6311   24.118   6.3105   41.985   6.8177   40.134   6.2222   54.411   4.8487 -14.27726 7.888357 
1 1 1  -12  -20   18 o   15.034   5.7246   2.6880   3.1139   6.1654   4.5022  -0.5010   4.3114   20.210   6.9982   13.541   6.0320 6.669068 9.238995 
1 1 1  -12  -19    1 o   39.669   4.6383   21.761   4.7143   19.126   7.0010   23.948   6.3768   35.465   7.7734   40.812   6.1761 -5.346806 9.928276 
1 1 1  -12  -19    3 o   25.779   5.5543   9.5370   3.6290   10.506   5.9178   8.9532   4.5942   26.341   7.9427   24.593   6.8822 1.748205 10.50956 
1 1 1  -12  -19    4 o   38.711   4.2132   20.484   4.1905   19.149   6.5658   21.401   5.4434   35.934   7.2467   38.993   5.4981 -3.059845 9.096389 
1 1 1  -12  -19    5 o   39.012   4.0500   20.724   4.0660   23.695   6.6837   18.978   5.1231   40.510   6.5405   36.686   5.5182 3.824181 8.557356 
1 1 1  -12  -19    6 o   61.309   3.4122   50.371   5.4416   48.921   8.1379   51.543   7.3184   59.361   5.3054   61.390   4.5982 -2.028801 7.020733 
1 1 1  -12  -19    7 o   30.769   4.8225   13.203   3.7477   14.421   5.7181   12.286   4.9621   31.124   7.1810   28.886   6.7067 2.238409 9.825843 
1 1 1  -12  -19    8 o   70.008   5.1967   67.834   9.4333   67.834   9.4333   0.0000   0.0000   70.008   5.1967  ?   ?  0.000000 5.196735 
1 1 1  -12  -19    9 o   43.251   3.9448   25.405   4.4066   23.018   6.7659   27.163   5.8072   39.731   6.7630   44.168   5.1302 -4.436386 8.488672 
1 1 1  -12  -19   10 o   35.473   4.1910   17.254   3.8075   13.687   5.7336   20.067   5.0924   30.144   7.3496   37.782   5.3075 -7.638109 9.065684 
1 1 1  -12  -19   11 o   57.895   3.4029   45.029   5.1224   47.360   7.6459   43.130   6.8998   58.412   5.0623   55.911   4.7712 2.501125 6.956316 
1 1 1  -12  -19   12 o   17.236   5.7557   4.0498   3.0410   1.8200   4.5678   5.8247   4.0754   16.161   6.6719   20.235   6.6588 -4.074177 9.426233 
1 1 1  -12  -19   13 o   39.375   6.3255   22.561   6.2842   22.561   6.2842   0.0000   0.0000   39.375   6.3255  ?   ?  0.000000 6.325462 
1 1 1  -12  -19   14 o   15.798   5.8094   3.0300   3.1491   1.1050   4.9976   4.2975   4.0554   16.021   6.8177   18.196   6.6075 -2.175125 9.494187 
1 1 1  -12  -19   15 o   19.942   7.8615   4.6828   6.0280   1.7030   7.6903   9.4310   9.7076   19.148   8.3057   25.359   9.9830 -6.210987 12.98633 
1 1 1  -12  -19   17 o   48.502   3.4949   32.013   4.3972   25.856   5.8952   39.735   6.6017   42.355   5.4565   53.139   4.8093 -10.78371 7.273472 
1 1 1  -12  -19   18 o   11.072   4.8976  -0.4713   2.7933  -1.0493   3.7412   0.2567   4.1989   12.321   5.5436   14.034   6.1123 -1.713574 8.251792 
1 1 1  -12  -19   19 o   19.511   5.7468   5.6819   3.1260   1.9310   4.0654   11.107   4.8893   15.296   6.3022   26.558   6.9639 -11.26227 9.392175 
1 1 1  -12  -18    1 o   37.268   4.2297   18.910   4.0437   14.794   5.8407   22.700   5.6039   31.720   7.2138   40.362   5.4563 -8.642847 9.044879 
1 1 1  -12  -18    2 o   81.712   3.3469   88.800   7.1420   75.566   10.205  101.506   9.9993   74.206   5.3007   86.669   4.4327 -12.46333 6.909826 
1 1 1  -12  -18    3 o   40.469   4.2815   22.233   4.4562   19.368   6.9151   24.268   5.8276   36.357   7.5308   41.821   5.4667 -5.464138 9.305794 
1 1 1  -12  -18    4 o   67.697   3.3629   60.900   5.9454   55.662   8.8624   65.186   8.0170   63.668   5.3805   69.462   4.4427 -5.793888 6.977643 
1 1 1  -12  -18    5 o   55.185   5.7084   42.139   8.1078   42.139   8.1078   0.0000   0.0000   55.185   5.7084  ?   ?  0.000000 5.708362 
1 1 1  -12  -18    6 o   76.799   4.9640   80.240   9.9026   80.240   9.9026   0.0000   0.0000   76.799   4.9640  ?   ?  0.000000 4.964000 
1 1 1  -12  -18    7 o   39.987   3.8209   21.535   3.9415   16.144   5.6743   26.560   5.4790   33.500   6.7198   44.066   4.8408 -10.56616 8.281916 
1 1 1  -12  -18    8 o   18.946   5.7441   4.9973   3.0889   7.0396   5.1865   3.8747   3.8452   22.515   7.5167   17.828   6.4400 4.686666 9.898258 
1 1 1  -12  -18    9 o   33.305   4.2251   15.124   3.5923   12.273   5.4945   17.254   4.7475   28.884   7.2850   35.195   5.3322 -6.310930 9.027975 
1 1 1  -12  -18   10 o   18.450   5.5526   4.7517   2.8941   3.8375   4.3830   5.4583   3.8537   18.231   6.8249   19.888   6.4718 -1.656448 9.405525 
1 1 1  -12  -18   11 o   60.913   3.3781   49.581   5.3526   47.811   7.9758   51.032   7.2200   58.879   5.2419   61.241   4.5469 -2.361694 6.939088 
1 1 1  -12  -18   12 o   29.301   4.5669   11.888   3.3807   9.6414   5.0987   13.651   4.5161   25.530   7.2876   30.952   5.8000 -5.422268 9.313912 
1 1 1  -12  -18   13 o   41.974   3.7982   23.838   4.1184   20.740   6.3143   26.132   5.4332   37.819   6.6352   43.495   4.8667 -5.675777 8.228646 
1 1 1  -12  -18   15 o   9.7083   4.4700  -1.7665   2.6159  -0.4607   4.3803  -2.4903   3.2613   14.028   6.1724   10.580   4.9135 3.447624 7.889312 
1 1 1  -12  -18   16 o   21.245   5.5472   6.5495   3.1110   5.0393   4.8213   7.6268   4.0721   19.624   7.1924   22.701   6.5230 -3.077173 9.709820 
1 1 1  -12  -18   17 o   16.962   5.6918   3.9373   2.9739   3.8814   4.3834   3.9850   4.0481   17.947   6.8020   17.792   6.5790 0.1550903 9.463108 
1 1 1  -12  -18   18 o   34.884   3.9443   16.754   3.5301   11.913   4.8904   22.022   5.1010   27.992   6.7650   39.434   5.0707 -11.44187 8.454453 
1 1 1  -12  -18   19 o   46.948   3.1517   29.770   3.8418   25.355   5.1760   35.185   5.7329   42.424   4.7536   50.287   4.4100 -7.862743 6.484176 
1 1 1  -12  -18   20 o   24.543   7.6140   9.6348   5.3886   9.6348   5.3886   0.0000   0.0000   24.543   7.6140  ?   ?  0.000000 7.613963 
1 1 1  -12  -17    1 o   65.101   3.5326   56.404   5.9834   49.535   8.9077   62.052   8.0769   60.062   5.7492   67.862   4.5843 -7.800152 7.353176 
1 1 1  -12  -17    2 o  126.979   4.9460  217.076   16.401  217.076   16.401   0.0000   0.0000  126.979   4.9460  ?   ?  0.000000 4.945952 
1 1 1  -12  -17    3 o   58.959   3.5806   46.276   5.4870   46.953   8.5962   45.811   7.1280   58.553   5.6937   58.251   4.7264 0.3014221 7.399814 
1 1 1  -12  -17    4 o   43.804   3.7338   25.659   4.2305   26.568   6.7445   25.069   5.4320   43.772   6.0628   42.922   4.9360 0.8509026 7.818014 
1 1 1  -12  -17    5 o   34.625   4.3369   16.244   3.8355   11.463   6.0763   19.411   4.9453   28.127   7.9302   37.632   5.1685 -9.504795 9.465777 
1 1 1  -12  -17    6 o   25.579   5.4506   9.1630   3.5296  -2.1947   5.3009   18.209   4.7307   14.591   6.5788   36.446   5.1108 -21.85474 8.330754 
1 1 1  -12  -17    7 o   53.321   3.4319   37.811   4.7535   40.360   7.5094   36.108   6.1403   54.408   5.3544   51.730   4.5930 2.678726 7.054410 
1 1 1  -12  -17    8 o   71.418   3.1926   67.449   5.9545   57.543   8.7791   75.890   8.1034   65.102   5.2073   75.328   4.1350 -10.22617 6.649403 
1 1 1  -12  -17    9 o   26.397   5.0702   9.6867   3.3682   4.6299   5.1287   13.522   4.4665   19.966   7.4007   31.101   5.7097 -11.13512 9.347191 
1 1 1  -12  -17   10 o   28.384   4.6242   11.074   3.3097   12.864   5.3586   9.9702   4.2084   29.877   6.9917   26.465   6.1980 3.412100 9.343349 
1 1 1  -12  -17   11 o   58.947   3.2811   46.192   5.0310   47.198   7.5988   45.407   6.7130   58.915   4.9856   58.006   4.4658 0.9084969 6.693280 
1 1 1  -12  -17   12 o   29.540   9.8942   12.948   8.9865   12.948   8.9865   0.0000   0.0000   29.540   9.8942  ?   ?  0.000000 9.894192 
1 1 1  -12  -17   14 o   40.932   3.6318   22.539   3.8418   20.134   5.6834   24.562   5.2133   37.747   5.9635   42.295   4.8051 -4.548050 7.658458 
1 1 1  -12  -17   15 o   28.100   4.4645   10.922   3.1666   11.660   5.1527   10.475   4.0141   28.100   7.0371   27.016   5.8582 1.083910 9.156328 
1 1 1  -12  -17   16 o   12.868   5.1341   1.3126   2.5997  -1.3574   3.9397   3.3718   3.4598   12.696   5.7028   16.689   6.0965 -3.993247 8.347989 
1 1 1  -12  -17   17 o   43.412   3.5093   25.419   3.9445   24.731   5.8590   25.990   5.3344   41.881   5.4890   43.316   4.7962 -1.434780 7.289188 
1 1 1  -12  -17   18 o   12.784   5.0590   1.4083   2.5051   2.2463   3.6188   0.6372   3.4713   15.400   6.0848   13.500   5.7106 1.900023 8.344772 
1 1 1  -12  -17   19 o   18.767   5.0338   5.0661   2.5180   8.8348   3.7607   2.0034   3.3902   24.484   5.9417   14.775   5.8730 9.709496 8.354402 
1 1 1  -12  -17   20 o   33.303   3.5930   15.167   3.0754   9.5722   4.1936   21.677   4.5237   25.198   6.3695   39.429   4.4724 -14.23098 7.782836 
1 1 1  -12  -16    1 o   46.684   3.9357   29.112   4.7535   31.773   7.4385   27.275   6.1800   48.082   6.0584   44.735   5.3991 3.347408 8.115091 
1 1 1  -12  -16    2 o   18.924   6.1221   4.7513   3.4512   7.0899   5.5897   3.3105   4.3874   23.131   7.8030   17.940   6.8037 5.191628 10.35265 
1 1 1  -12  -16    3 o   18.017   5.9253   4.2363   3.2271   5.5032   5.4266   3.5430   4.0141   21.303   7.6562   17.807   6.5573 3.495325 10.08048 
1 1 1  -12  -16    4 o   87.660   3.2527  101.372   7.4463  101.108   11.021  101.594   10.101   86.867   4.8777   87.264   4.4470 -0.3965988 6.600657 
1 1 1  -12  -16    5 f   25.597   5.4034   9.1080   3.4986   6.5086   5.1100   11.401   4.8000   22.231   7.4609   28.422   6.5943 -6.191242 9.957443 
1 1 1  -12  -16    6 o   35.412   4.4270   16.929   4.0045   11.053   6.0919   21.400   5.3140   27.854   7.9709   39.635   5.2642 -11.78064 9.552332 
1 1 1  -12  -16    7 o   36.914   4.0062   18.276   3.8001   18.851   5.9629   17.883   4.9312   36.773   6.4440   36.131   5.3910 0.6417809 8.401649 
1 1 1  -12  -16    8 f   57.332   3.3180   43.539   4.9466   51.928   8.0390   38.427   6.2753   62.096   4.9997   53.515   4.5327 8.580685 6.748517 
1 1 1  -12  -16    9 o   26.098   5.0520   9.4181   3.3188   10.453   5.4571   8.8106   4.1808   27.076   7.4731   24.983   6.3841 2.092615 9.828727 
1 1 1  -12  -16   10 o   30.527   4.5525   12.694   3.5183   8.7844   5.4840   15.428   4.5867   25.011   7.6682   33.454   5.4367 -8.442423 9.399961 
1 1 1  -12  -16   12 o   30.236   4.2895   12.426   3.2921   8.8766   5.2608   14.712   4.2207   25.002   7.4776   32.703   5.1092 -7.700596 9.056394 
1 1 1  -12  -16   13 o   22.351   4.9587   6.9757   2.8187   7.9039   4.6668   6.4427   3.5366   23.631   7.0372   21.409   6.0549 2.222605 9.283601 
1 1 1  -12  -16   14 o   21.698   5.2035   6.6199   2.9105   5.0488   4.6087   7.6622   3.7538   19.968   7.0684   23.212   6.1092 -3.244242 9.342679 
1 1 1  -12  -16   15 o   63.354   3.0883   53.160   5.1097   46.552   7.3610   59.306   7.0985   58.499   4.8624   66.438   4.1115 -7.938793 6.367646 
1 1 1  -12  -16   16 o   56.829   3.0915   42.968   4.5708   30.914   6.3475   55.950   6.5873   47.336   5.2216   64.516   3.9284 -17.17951 6.534351 
1 1 1  -12  -16   17 o   22.824   4.8125   7.3325   2.7782   4.9057   4.0334   9.5234   3.8323   19.199   6.6252   25.752   5.8336 -6.553537 8.827448 
1 1 1  -12  -16   18 o   38.139   3.4168   19.586   3.3671   16.452   5.0005   22.185   4.5543   33.951   5.8511   40.223   4.4078 -6.272251 7.325554 
1 1 1  -12  -16   19 f   12.352   4.7747   1.4626   2.1882   6.0251   3.8155  -0.7735   2.6712   20.470   6.4162   10.677   4.7528 9.793101 7.984770 
1 1 1  -12  -16   20 f   16.556   4.8802   3.8648   2.2534   4.2098   3.5875   3.6399   2.8961   17.782   6.2419   16.485   5.6164 1.296322 8.396694 
1 1 1  -12  -16   21 o   29.823   5.1126   12.705   3.8386   12.705   3.8386   0.0000   0.0000   29.823   5.1126  ?   ?  0.000000 5.112609 
1 1 1  -12  -15    1 o   25.314   5.6887   8.9028   3.6691   7.7971   5.8982   9.6007   4.6862   24.240   8.0124   26.165   6.7969 -1.924961 10.50694 
1 1 1  -12  -15    2 o   48.053   3.7505   30.647   4.6692   27.317   7.1584   33.112   6.1601   44.679   6.3107   49.711   4.8050 -5.031788 7.931759 
1 1 1  -12  -15    3 o   26.031   5.3037   9.3411   3.4831   13.716   5.8950   6.9947   4.3172   31.208   7.3537   22.615   6.7762 8.592823 9.999711 
1 1 1  -12  -15    4 o   19.713   5.7598   5.2968   3.1513   3.5354   5.1629   6.3426   3.9784   19.173   7.3544   21.595   6.5126 -2.422054 9.823493 
1 1 1  -12  -15    5 o   16.710   5.7779   3.4010   3.0684   11.247   5.6058   0.0447   3.6664   28.284   7.4762   13.651   5.8250 14.63299 9.477522 
1 1 1  -12  -15    6 o   26.070   5.3736   9.3759   3.5368   14.351   6.2268   7.0062   4.2973   31.891   7.5869   22.628   6.7562 9.262951 10.15907 
1 1 1  -12  -15    7 o   79.847   4.2607   84.590   8.8525   0.0000   0.0000   84.590   8.8525  ?   ?    79.847   4.2607 0.000000 4.260732 
1 1 1  -12  -15    8 o   48.650   3.5251   31.357   4.4483   35.450   7.1911   28.820   5.6615   51.257   5.4560   46.355   4.7435 4.901939 7.229771 
1 1 1  -12  -15    9 o   36.034   5.8010   17.814   5.2737   20.218   6.1026   10.723   10.480   38.280   6.3254   29.209   10.620 9.071592 12.36064 
1 1 1  -12  -15   11 o   10.146   4.5915  -1.3902   2.6099  -8.0796   4.0004   3.5672   3.4438   9.4659   4.6527   17.267   6.1104 -7.800750 7.680175 
1 1 1  -12  -15   12 o   17.558   5.3971   4.1561   2.7146   7.8757   4.5001   2.0281   3.4037   23.721   6.8692   15.227   5.9356 8.493714 9.078355 
1 1 1  -12  -15   13 o   74.953   2.9745   74.046   5.8223   76.221   8.8327   72.374   7.7426   75.470   4.5020   73.710   4.0375 1.759995 6.047292 
1 1 1  -12  -15   14 o   62.486   3.0141   51.515   4.9185   48.631   7.2686   53.951   6.6803   60.113   4.6667   63.563   4.0454 -3.449936 6.176030 
1 1 1  -12  -15   15 o   66.790   2.9272   58.867   5.1058   65.252   7.8837   54.253   6.7011   69.754   4.3494   63.695   4.0496 6.059315 5.942772 
1 1 1  -12  -15   16 o   9.2017   4.1898  -1.3113   2.2148   0.6389   3.9432  -2.2102   2.6770   14.501   6.1075   9.6018   4.4564 4.898869 7.560546 
1 1 1  -12  -15   17 o   36.607   3.4950   17.976   3.3006   11.879   4.8190   23.363   4.5299   28.719   6.5682   41.538   4.2351 -12.81993 7.815177 
1 1 1  -12  -15   18 o   8.3441   3.8199  -1.2228   1.8731  -3.6587   3.1519   0.1073   2.3290   9.6859   4.6000   10.898   4.6463 -1.212039 6.538208 
1 1 1  -12  -15   19 o   16.887   4.6971   4.0004   2.1469   6.0017   3.5108   2.8050   2.7133   20.501   6.1034   15.157   5.4173 5.343936 8.160843 
1 1 1  -12  -15   20 o   32.089   3.4345   13.929   2.8335   12.398   4.4413   14.980   3.6796   29.255   6.0141   32.946   4.3855 -3.691280 7.443248 
1 1 1  -12  -14    1 o   33.928   4.6514   15.493   4.0128   9.4595   6.1449   19.980   5.2987   26.354   8.1233   38.426   5.4315 -12.07223 9.771850 
1 1 1  -12  -14    2 o   15.355   5.8354   2.2442   3.2316   0.0938   5.1772   3.6169   4.1363   16.219   6.9214   18.189   6.6627 -1.970587 9.607104 
1 1 1  -12  -14    3 o   91.668   3.1790  110.342   7.6102  128.583   12.053   98.249   9.8139   98.633   4.6793   86.176   4.3751 12.45678 6.406023 
1 1 1  -12  -14    4 o  106.572   3.1775  149.131   8.8434  161.974   13.483  139.436   11.715  110.711   4.6635  102.797   4.3639 7.914711 6.386841 
1 1 1  -12  -14    5 o   39.602   4.0697   20.878   4.1491   21.520   6.6445   20.467   5.3121   39.613   6.6591   38.934   5.3671 0.6788940 8.552767 
1 1 1  -12  -14    6 o   45.770   3.6795   27.735   4.3609   28.360   6.8121   27.300   5.6765   45.826   5.8236   45.171   4.8901 0.6552505 7.604414 
1 1 1  -12  -14    7 o   32.779   4.3487   14.421   3.6307   16.861   5.7816   12.831   4.6654   34.974   6.5713   30.520   6.0672 4.454367 8.943887 
1 1 1  -12  -14    9 o   69.899   3.1665   64.190   5.7802   71.681   8.9909   58.912   7.5464   73.449   4.7122   66.645   4.3599 6.803909 6.419727 
1 1 1  -12  -14   10 o   28.720   4.5656   11.174   3.3097   13.185   5.3941   9.9605   4.1916   30.730   6.8913   26.781   6.1261 3.949583 9.220631 
1 1 1  -12  -14   11 o   43.986   3.5126   25.640   4.0013   25.944   6.2337   25.427   5.2181   43.770   5.5805   43.561   4.6592 0.2089996 7.269792 
1 1 1  -12  -14   12 o   41.953   3.5021   23.356   3.8019   22.171   5.7406   24.282   5.0742   40.367   5.5960   42.531   4.6439 -2.164547 7.271903 
1 1 1  -12  -14   13 o   21.887   5.2349   6.6514   2.9518   9.9505   5.0493   4.9385   3.6383   26.567   7.1293   19.366   6.2877 7.200869 9.505877 
1 1 1  -12  -14   14 o   53.055   3.1559   37.232   4.3529   37.118   6.6571   37.317   5.7533   52.500   4.9126   52.856   4.2027 -0.3555679 6.465015 
1 1 1  -12  -14   15 o   69.136   2.8701   62.951   5.1821   65.346   7.8337   61.088   6.9100   69.940   4.3099   67.747   3.9224 2.193039 5.827591 
1 1 1  -12  -14   16 o   23.766   4.5280   7.7850   2.7077   8.3839   4.2001   7.3592   3.5419   24.323   6.4914   22.860   5.8949 1.463106 8.768584 
1 1 1  -12  -14   17 f   31.046   3.6684   12.970   2.9167   8.7746   4.5043   15.999   3.8276   24.789   6.7678   34.333   4.3679 -9.544310 8.054906 
1 1 1  -12  -14   18 o   36.943   3.2205   18.216   3.0760   18.616   4.7199   17.921   4.0554   36.790   5.0455   36.317   4.3633 0.4734116 6.670464 
1 1 1  -12  -14   19 o   43.199   3.0411   24.858   3.4090   21.976   5.0822   27.215   4.5964   39.942   4.9805   44.913   3.9593 -4.970947 6.362535 
1 1 1  -12  -14   20 o   42.043   2.9584   23.568   3.2275   19.876   4.8848   26.428   4.2997   37.832   5.0719   44.264   3.7550 -6.431885 6.310676 
1 1 1  -12  -14   21 o   58.789   3.8777   46.737   5.9200   46.737   5.9200   0.0000   0.0000   58.789   3.8777  ?   ?  0.000000 3.877711 
1 1 1  -12  -14   22 o   32.019   4.0302   14.084   3.2953   17.183   3.9478   6.9627   5.9842   35.262   4.3814   22.278   8.0361 12.98367 9.152902 
1 1 1  -12  -13    1 o   74.437   3.3607   72.739   6.5330   75.366   10.030   70.804   8.6099   75.335   5.1286   73.145   4.5296 2.189888 6.842503 
1 1 1  -12  -13    2 o   37.660   6.6725   19.431   6.3222   19.431   6.3222   0.0000   0.0000   37.660   6.6725  ?   ?  0.000000 6.672543 
1 1 1  -12  -13    3 o   38.885   4.1150   20.115   4.1153   17.383   5.9356   22.643   5.7107   35.585   6.6310   41.015   5.4677 -5.429749 8.594531 
1 1 1  -12  -13    4 o   18.676   5.9119   4.5621   3.2317   5.2580   5.3287   4.1573   4.0644   21.275   7.5932   18.820   6.6406 2.455170 10.08729 
1 1 1  -12  -13    5 o   94.724   3.1148  117.683   7.7051  110.681   10.892  124.697   10.901   91.632   4.5516   97.313   4.2897 -5.680466 6.254439 
1 1 1  -12  -13    6 o   68.689   3.1964   61.898   5.7337   64.197   8.4033   59.895   7.8431   69.620   4.6486   67.269   4.4904 2.351082 6.463223 
1 1 1  -12  -13    8 o   51.985   3.4667   35.647   4.6795   33.180   6.8488   37.808   6.4087   49.791   5.3510   53.336   4.6474 -3.544670 7.087424 
1 1 1  -12  -13    9 o   12.904   5.2978   0.7420   2.8601   5.1795   4.7501  -1.7818   3.5823   20.666   7.1864   12.011   5.4126 8.654894 8.996710 
1 1 1  -12  -13   10 o   17.474   5.6656   3.9365   2.9546   2.8745   4.8735   4.5536   3.7152   18.264   7.1071   19.001   6.3617 -0.7367268 9.538508 
1 1 1  -12  -13   11 o   83.626   2.9720   91.770   6.4907   97.982   9.8092   86.932   8.6568   86.053   4.3793   81.110   4.1002 4.943314 5.999158 
1 1 1  -12  -13   12 o   10.384   4.5779  -0.6866   2.4207  -3.7137   3.7647   1.4471   3.1606   11.081   5.1894   14.251   5.6688 -3.170313 7.685432 
1 1 1  -12  -13   13 o   50.135   3.2067   33.178   4.1765   35.170   6.5136   31.787   5.4426   51.259   4.9265   48.854   4.3101 2.405346 6.545753 
1 1 1  -12  -13   14 o   20.272   5.0214   5.6809   2.6446   9.8431   4.5797   3.5987   3.2392   26.511   6.6315   17.157   5.9363 9.354177 8.900358 
1 1 1  -12  -13   15 o   10.881   4.6364   0.0289   2.3166  -0.7298   4.0156   0.4074   2.8361   13.575   5.9428   12.412   5.2013 1.162108 7.897501 
1 1 1  -12  -13   16 f   62.884   2.8833   52.059   4.7351   52.072   7.1222   52.049   6.3388   62.409   4.3980   62.551   3.8999 -0.1411858 5.878058 
1 1 1  -12  -13   17 o   12.479   4.6905   1.5692   2.0742   0.5333   3.7042   2.0424   2.5036   14.078   5.9240   13.898   5.1669 0.1796284 7.860726 
1 1 1  -12  -13   18 o   19.882   4.6098   5.4993   2.3469   4.1129   3.8261   6.3356   2.9716   18.250   6.4425   21.252   5.3561 -3.002300 8.378188 
1 1 1  -12  -13   19 f   29.336   3.4659   11.575   2.6039   6.8780   3.9439   15.205   3.4670   22.058   6.4432   33.519   4.0422 -11.46126 7.606182 
1 1 1  -12  -13   21 o   41.354   4.4592   23.390   4.7396   23.390   4.7396   0.0000   0.0000   41.354   4.4592  ?   ?  0.000000 4.459172 
1 1 1  -12  -13   22 o   34.384   4.4402   16.309   3.8940   16.309   3.8940   0.0000   0.0000   34.384   4.4402  ?   ?  0.000000 4.440188 
1 1 1  -12  -12    1 o   13.968   6.0840  -0.7081   4.1609  -6.5386   9.0306   0.8633   4.6882   18.009   8.2968   16.167   6.7237 1.841190 10.67916 
1 1 1  -12  -12    2 o  112.173   3.1616  164.965   9.2617  160.695   13.292  168.994   12.912  110.463   4.6078  113.329   4.3627 -2.866257 6.345452 
1 1 1  -12  -12    3 o   55.222   3.4947   40.171   5.0139   35.569   7.1596   44.599   7.0236   51.623   5.3902   58.007   4.6762 -6.383617 7.135886 
1 1 1  -12  -12    4 o  147.617   3.2438  285.725   12.505  288.361   18.004  283.268   17.383  147.969   4.6590  146.689   4.5376 1.280258 6.503566 
1 1 1  -12  -12    7 o   63.215   3.2006   52.533   5.2666   56.248   7.9013   49.562   7.0647   65.177   4.6731   61.201   4.4507 3.975296 6.453399 
1 1 1  -12  -12    8 o   54.386   3.2688   38.936   4.6212   36.399   6.7329   41.196   6.3542   52.290   4.9910   55.770   4.3985 -3.480228 6.652632 
1 1 1  -12  -12    9 o   51.992   3.3580   35.619   4.5351   40.123   6.9088   32.208   6.0116   54.938   4.8658   49.201   4.7372 5.736332 6.790962 
1 1 1  -12  -12   10 o  143.398   3.0851  269.668   11.553  276.873   16.793  263.194   15.919  144.967   4.4358  141.376   4.3118 3.591629 6.186109 
1 1 1  -12  -12   11 o  103.053   2.9298  139.238   7.8848  128.668   10.931  150.705   11.385   98.846   4.2344  107.010   4.0739 -8.163826 5.875920 
1 1 1  -12  -12   12 o   77.857   2.8852   79.491   5.8663   81.701   8.5141   77.494   8.0943   78.644   4.1603   76.608   4.0603 2.035919 5.813272 
1 1 1  -12  -12   13 o  134.347   2.9937  236.851   10.503  242.518   15.164  231.624   14.563  135.593   4.2822  132.536   4.2074 3.057220 6.003315 
1 1 1  -12  -12   14 o   30.819   4.0658   12.738   3.1924   10.737   4.9150   14.197   4.1987   27.745   6.8293   32.333   5.1449 -4.587353 8.550404 
1 1 1  -12  -12   15 f   91.339   2.8378  109.549   6.7691  108.847   9.9090  110.164   9.2690   90.749   4.1811   91.371   3.8844 -0.6226959 5.707075 
1 1 1  -12  -12   16 o  101.261   2.8109  134.756   7.4333  122.864   10.403  147.162   10.625   96.331   4.1352  105.522   3.8557 -9.191032 5.653851 
1 1 1  -12  -12   17 o   53.853   2.9164   38.285   4.0863   35.880   5.9755   40.399   5.6005   51.748   4.4654   55.088   3.9185 -3.339230 5.940887 
1 1 1  -12  -12   18 o   16.573   4.8251   3.7531   2.2150   6.7909   3.8193   2.2134   2.7190   22.044   6.3123   14.464   5.3832 7.580132 8.295979 
1 1 1  -12  -12   20 f   63.427   3.8229   53.785   6.3027   53.785   6.3027   0.0000   0.0000   63.427   3.8229  ?   ?  0.000000 3.822934 
1 1 1  -12  -12   21 o   61.260   3.6547   50.251   5.8203   50.251   5.8203   0.0000   0.0000   61.260   3.6547  ?   ?  0.000000 3.654701 
1 1 1  -12  -12   22 o   31.846   2.7972   13.538   2.3028   12.423   3.4677   14.417   3.0799   29.952   4.5786   32.621   3.6797 -2.668184 5.873960 
1 1 1  -12  -12   23 o   73.956   2.6241   72.492   5.0681   74.661   6.1063   67.688   9.0861   74.823   3.1250   69.960   5.0063 4.862854 5.901560 
1 1 1  -12  -11    1 o   48.877   3.7124   31.525   4.7033   27.635   6.6965   35.312   6.6073   45.383   5.7815   51.545   4.9701 -6.162159 7.624089 
1 1 1  -12  -11    2 o  107.997   3.5285  152.959   9.9518  133.008   16.066  165.379   12.676  100.078   6.1775  112.174   4.3273 -12.09555 7.542316 
1 1 1  -12  -11    3 o   56.855   3.3757   42.523   4.9898   43.792   7.2418   41.377   6.8849   57.474   4.8706   55.874   4.7639 1.600281 6.813033 
1 1 1  -12  -11    5 o   86.533   4.4573   98.707   10.038   98.707   10.038   0.0000   0.0000   86.533   4.4573  ?   ?  0.000000 4.457262 
1 1 1  -12  -11    6 o   40.950   3.6938   22.179   3.9077   21.501   5.5481   22.846   5.5048   40.012   5.4514   41.313   5.2187 -1.300220 7.546682 
1 1 1  -12  -11    7 o   30.102   4.5642   12.184   3.4754   8.9927   5.1823   14.793   4.6852   25.682   7.3526   33.024   5.6348 -7.342169 9.263489 
1 1 1  -12  -11    8 o  110.186   2.9757  159.052   8.5628  156.768   12.101  161.342   12.119  109.207   4.2429  110.798   4.1882 -1.591110 5.961798 
1 1 1  -12  -11    9 o   87.385   2.9614  100.048   6.7582   96.755   9.4971  103.426   9.6192   85.784   4.2392   88.704   4.1524 -2.920097 5.934129 
1 1 1  -12  -11   10 o   71.581   2.9866   67.147   5.5830   62.931   7.8907   71.372   7.9005   69.016   4.4009   73.565   4.1290 -4.549332 6.034615 
1 1 1  -12  -11   11 f   32.569   3.9567   14.145   3.2962   13.668   4.9023   14.538   4.4531   31.574   6.1664   32.749   5.3946 -1.174925 8.193105 
1 1 1  -12  -11   12 o   74.078   2.9392   71.933   5.6861   66.065   7.9686   78.022   8.1162   70.700   4.3368   76.910   4.0553 -6.209061 5.937406 
1 1 1  -12  -11   13 o   64.892   2.9401   55.212   4.9825   55.479   7.2707   54.976   6.8415   64.752   4.3245   64.503   4.0825 0.2490616 5.947055 
1 1 1  -12  -11   14 f   57.466   3.0174   43.446   4.5125   45.563   6.6146   41.604   6.1717   58.621   4.3518   56.022   4.2501 2.598759 6.082833 
1 1 1  -12  -11   15 f   58.584   2.9838   45.164   4.5500   40.575   6.4363   49.748   6.4331   55.241   4.5006   61.302   4.0410 -6.061863 6.048580 
1 1 1  -12  -11   16 o   35.377   3.4083   16.618   3.1099   16.370   4.6675   16.816   4.1704   34.702   5.3200   35.345   4.6294 -0.6431541 7.052185 
1 1 1  -12  -11   17 o   31.482   3.4777   13.221   2.8115   9.4632   4.2262   16.204   3.7656   26.010   6.2905   34.732   4.2395 -8.721865 7.585770 
1 1 1  -12  -11   18 o   21.108   4.4337   6.1403   2.3663   4.5014   3.8400   7.1438   3.0046   18.875   6.4670   22.668   5.1878 -3.793339 8.290634 
1 1 1  -12  -11   19 o   13.369   5.8629  -0.7153   3.9233  -0.7153   3.9233   0.0000   0.0000   13.369   5.8629  ?   ?  0.000000 5.862938 
1 1 1  -12  -11   20 o   44.100   2.7850   25.737   3.1909   25.988   4.7874   25.536   4.2804   43.941   4.2240   43.681   3.7899 0.2601624 5.674970 
1 1 1  -12  -11   21 o   9.0536   3.8037   0.1813   1.5233   0.3618   2.7153   0.0985   1.8401   12.032   5.0679   9.7670   4.1461 2.264689 6.547806 
1 1 1  -12  -11   22 o   26.117   3.1129   9.1762   2.0813   4.3991   3.1000   13.097   2.8085   17.970   5.8010   31.157   3.5130 -13.18706 6.781749 
1 1 1  -12  -11   23 o   60.154   3.1038   48.277   4.8592   48.277   4.8592   0.0000   0.0000   60.154   3.1038  ?   ?  0.000000 3.103786 
1 1 1  -12  -10    1 o  100.691   3.1009  132.801   8.1540  134.127   11.727  131.559   11.345  101.026   4.4450  100.069   4.3413 0.9571991 6.213258 
1 1 1  -12  -10    2 o  131.814   3.6028  227.827   12.402  239.950   16.116  210.222   19.421  135.104   4.5677  126.177   5.8940 8.926750 7.456710 
1 1 1  -12  -10    4 o  164.263   3.2779  353.547   14.061  352.157   19.936  354.923   19.836  163.651   4.6648  164.303   4.6229 -0.6517944 6.567430 
1 1 1  -12  -10    5 o   66.946   3.1069   58.705   5.4318   59.573   7.9515   57.945   7.4377   67.167   4.5601   66.277   4.3208 0.8900070 6.282043 
1 1 1  -12  -10    6 o   76.525   2.9961   76.692   5.9876   77.376   8.6151   76.052   8.3276   76.625   4.3228   75.982   4.2133 0.6429138 6.036436 
1 1 1  -12  -10    7 o  149.125   3.1444  291.328   12.246  305.317   17.936  279.113   16.760  152.401   4.5066  145.737   4.4035 6.664795 6.300822 
1 1 1  -12  -10    8 o   82.157   2.9776   88.400   6.3886   84.731   8.9690   92.180   9.1022   80.191   4.2984   83.776   4.1604 -3.584625 5.982032 
1 1 1  -12  -10    9 o   51.927   3.2735   35.478   4.4165   29.505   6.0102   42.490   6.5116   47.081   4.9630   56.681   4.4343 -9.600533 6.655411 
1 1 1  -12  -10   10 o  140.549   3.0287  258.795   11.117  260.116   15.890  257.529   15.558  140.667   4.3256  139.980   4.2558 0.6863403 6.068196 
1 1 1  -12  -10   11 o  149.915   3.0654  294.513   12.001  295.563   17.108  293.496   16.840  149.907   4.3701  149.395   4.3163 0.5120087 6.142314 
1 1 1  -12  -10   12 o   69.373   2.8593   63.051   5.1802   60.728   7.4208   65.258   7.2346   67.824   4.2104   70.362   3.9532 -2.537079 5.775410 
1 1 1  -12  -10   13 o  110.808   2.8614  160.904   8.2801  166.523   12.036  155.854   11.409  112.514   4.0961  108.866   4.0129 3.647850 5.734279 
1 1 1  -12  -10   14 o   69.498   2.8885   63.313   5.2426   56.604   7.2636   70.609   7.5744   65.426   4.2747   73.160   3.9794 -7.733727 5.840240 
1 1 1  -12  -10   15 o  116.975   2.8188  179.406   8.6108  167.463   11.901  192.527   12.474  112.770   4.0411  120.938   3.9496 -8.167717 5.650640 
1 1 1  -12  -10   16 o   36.430   3.3427   17.586   3.1447   17.357   4.6360   17.780   4.2800   35.849   5.0952   36.400   4.6056 -0.5502663 6.868215 
1 1 1  -12  -10   17 o   34.264   3.4533   15.605   3.0479   12.189   4.4478   18.630   4.1851   29.704   5.9412   37.287   4.3814 -7.582355 7.382031 
1 1 1  -12  -10   19 o   10.862   4.3831   0.7172   1.9179  -5.7792   2.9538   5.4524   2.5218   8.2355   4.0378   19.819   4.9000 -11.58391 6.349305 
1 1 1  -12  -10   20 o   48.995   2.6905   31.694   3.4294   28.936   4.8855   34.373   4.8150   46.475   4.0662   50.799   3.6539 -4.324409 5.466722 
1 1 1  -12  -10   21 o   34.623   2.8841   15.928   2.5841   12.232   3.7738   19.191   3.5457   29.748   5.0375   37.848   3.6319 -8.100010 6.210215 
1 1 1  -12  -10   22 o   51.734   3.4823   35.750   4.6775   35.750   4.6775   0.0000   0.0000   51.734   3.4823  ?   ?  0.000000 3.482336 
1 1 1  -12  -10   23 o   34.293   3.6163   15.884   3.1898   15.884   3.1898   0.0000   0.0000   34.293   3.6163  ?   ?  0.000000 3.616271 
1 1 1  -12   -9    1 o  164.991   3.3275  356.659   14.338  359.547   20.394  353.837   20.161  165.376   4.7221  164.061   4.7055 1.314529 6.666329 
1 1 1  -12   -9    3 o  107.751   3.4808  152.158   9.7946  150.750   16.700  152.896   12.093  106.700   6.0176  107.909   4.2913 -1.209045 7.390979 
1 1 1  -12   -9    4 o  115.897   3.0446  175.886   9.2150  180.038   13.171  171.904   12.898  117.093   4.3071  114.416   4.3164 2.677307 6.097766 
1 1 1  -12   -9    5 o   21.875   5.7389   6.5404   3.3194   7.3566   5.0472   5.9183   4.4065   23.619   7.3757   21.427   6.9162 2.191624 10.11109 
1 1 1  -12   -9    6 o  110.255   2.9805  159.166   8.5819  159.889   12.164  158.448   12.110  110.354   4.2207  109.855   4.2211 0.4985199 5.969199 
1 1 1  -12   -9    7 o   90.268   2.9418  106.687   6.9349   97.649   9.3871  117.548   10.290   86.243   4.1679   94.623   4.1641 -8.380402 5.891592 
1 1 1  -12   -9    8 o  131.628   3.0135  226.890   10.359  217.779   14.279  237.012   15.050  128.775   4.2460  134.334   4.2901 -5.558304 6.036016 
1 1 1  -12   -9    9 o   66.851   2.9738   58.524   5.1918   57.911   7.2959   59.152   7.3896   66.269   4.2379   66.976   4.2468 -0.7071457 5.999588 
1 1 1  -12   -9   10 o   36.797   3.7114   17.940   3.5178   19.017   5.0685   16.939   4.8864   37.626   5.3054   35.442   5.4543 2.184490 7.608962 
1 1 1  -12   -9   11 f   89.028   2.8409  103.787   6.6051  104.146   9.3911  103.435   9.2916   89.055   4.0380   88.754   4.0087 0.3009796 5.689948 
1 1 1  -12   -9   12 o  158.008   3.0987  327.160   12.787  325.678   17.861  328.717   18.314  157.381   4.3457  158.090   4.4358 -0.7096100 6.209804 
1 1 1  -12   -9   13 o   93.348   2.8096  114.140   6.8492  120.663   9.8781  108.100   9.5051   95.832   3.9470   90.697   4.0130 5.135262 5.628798 
1 1 1  -12   -9   14 o  170.151   3.1347  379.655   13.929  397.873   20.335  363.551   19.118  173.800   4.4802  166.158   4.4059 7.641785 6.283674 
1 1 1  -12   -9   15 o   32.342   3.6109   13.909   2.9978   16.795   4.6316   11.828   3.9326   35.283   5.1809   29.471   5.3047 5.812115 7.414977 
1 1 1  -12   -9   16 o   66.592   2.7983   58.141   4.8664   55.324   6.8755   60.970   6.8886   64.683   4.0913   67.953   3.8981 -3.270157 5.651017 
1 1 1  -12   -9   17 o   16.646   5.0163   3.7042   2.3609   5.1031   3.8132   2.8346   3.0065   19.813   6.4372   15.845   5.6984 3.968304 8.597049 
1 1 1  -12   -9   19 o   60.469   2.6249   48.029   4.1452   47.933   5.9013   48.122   5.8238   60.103   3.7789   60.237   3.7203 -0.1334724 5.302960 
1 1 1  -12   -9   20 f   30.234   3.2432   12.199   2.5208   9.9202   3.5775   14.446   3.5524   26.740   5.3103   32.697   4.2616 -5.957016 6.808849 
1 1 1  -12   -9   21 o   45.278   2.6145   27.078   3.0784   23.490   4.2615   30.993   4.4517   41.848   3.9459   48.227   3.5598 -6.379089 5.314338 
1 1 1  -12   -9   22 o   30.188   2.8324   12.136   2.2068   12.200   3.3701   12.088   2.9199   29.852   4.4596   29.891   3.8286 -0.3899384E-01 5.877625 
1 1 1  -12   -9   23 o   28.797   2.6110   11.040   1.9422   9.9239   2.9659   11.879   2.5700   26.817   4.3866   29.695   3.3739 -2.877407 5.533989 
1 1 1  -12   -8    2 o   83.620   3.0521   91.545   6.6649   91.978   9.4510   91.118   9.4005   83.592   4.3443   83.200   4.3415 0.3924561 6.141809 
1 1 1  -12   -8    3 o   32.912   6.0024   14.724   4.9690   15.562   8.1501   14.229   6.2690   33.566   9.0786   32.116   7.5940 1.450241 11.83591 
1 1 1  -12   -8    4 o   58.907   3.2755   45.589   5.0190   36.497   6.7913   56.531   7.4503   52.445   5.0199   65.473   4.3826 -13.02849 6.663841 
1 1 1  -12   -8    5 o   94.230   4.1655  116.525   10.251  116.525   10.251   0.0000   0.0000   94.230   4.1655  ?   ?  0.000000 4.165537 
1 1 1  -12   -8    6 o  156.584   3.1541  321.088   12.898  331.441   18.546  311.389   17.949  158.856   4.4704  153.977   4.4637 4.878983 6.317365 
1 1 1  -12   -8    7 o   21.907   5.3992   6.5707   3.0691   7.3581   4.4427   5.8518   4.2448   23.364   6.8423   21.240   6.7810 2.124748 9.633255 
1 1 1  -12   -8    8 o  136.557   3.0188  244.172   10.766  252.157   15.504  236.738   14.960  138.577   4.2842  134.277   4.2663 4.300552 6.046107 
1 1 1  -12   -8    9 o  162.382   3.1420  345.366   13.324  331.872   18.314  360.539   19.421  158.941   4.4122  165.646   4.4894 -6.704636 6.294668 
1 1 1  -12   -8   10 o   23.456   4.9872   7.5134   2.9610   11.926   4.4707   4.0652   3.9519   29.531   6.0016   18.645   6.5509 10.88635 8.884464 
1 1 1  -12   -8   11 o   56.427   3.0564   41.825   4.4870   40.824   6.3097   42.850   6.3822   55.568   4.3836   56.948   4.3237 -1.379768 6.157146 
1 1 1  -12   -8   12 o   46.344   3.2336   28.282   3.8891   33.331   5.6805   23.827   5.3357   50.170   4.3795   42.261   4.9271 7.908672 6.592091 
1 1 1  -12   -8   13 o   58.425   2.9010   44.711   4.4264   49.156   6.4718   40.804   6.0675   61.035   4.0839   55.563   4.2128 5.471462 5.867322 
1 1 1  -12   -8   14 o  102.027   2.7885  136.346   7.4299  138.240   10.605  134.521   10.413  102.572   3.9589  101.186   3.9405 1.386185 5.585750 
1 1 1  -12   -8   15 o  147.134   2.9658  283.779   11.396  293.630   16.433  274.652   15.818  149.372   4.2126  144.469   4.1925 4.902557 5.943278 
1 1 1  -12   -8   16 o   63.594   2.7941   53.004   4.6403   50.296   6.5342   55.760   6.5908   61.687   4.0791   64.998   3.9009 -3.310722 5.644127 
1 1 1  -12   -8   17 o   55.662   6.0415   41.713   8.6411   41.713   8.6411   0.0000   0.0000   55.662   6.0415  ?   ?  0.000000 6.041474 
1 1 1  -12   -8   19 o   64.005   2.6368   53.777   4.4075   55.014   6.1590   52.480   6.3101   64.475   3.6730   62.924   3.8585 1.550777 5.327221 
1 1 1  -12   -8   20 f   60.248   2.5654   47.694   4.0364   43.925   5.4691   52.203   5.9818   57.522   3.6598   62.725   3.6677 -5.203175 5.181314 
1 1 1  -12   -8   21 o   18.858   5.6501   4.8771   3.0016   4.8771   3.0016   0.0000   0.0000   18.858   5.6501  ?   ?  0.000000 5.650116 
1 1 1  -12   -8   22 o   71.954   3.3698   68.612   6.3321   68.612   6.3321   0.0000   0.0000   71.954   3.3698  ?   ?  0.000000 3.369761 
1 1 1  -12   -8   23 o   50.883   2.2946   34.086   3.0491   31.511   4.4348   36.395   4.1990   48.534   3.5230   52.318   3.0870 -3.784050 4.684073 
1 1 1  -12   -8   24 o   35.668   2.1878   16.823   2.0280   16.404   3.0358   17.162   2.7254   34.920   3.3709   35.848   2.9369 -0.9285736 4.470830 
1 1 1  -12   -7    1 o   87.380   3.0670   99.953   6.9987   91.712   9.5057  109.709   10.342   83.477   4.3756   91.429   4.3315 -7.951721 6.156937 
1 1 1  -12   -7    2 o   84.980   3.0588   94.535   6.7884   89.482   9.3465  100.177   9.8759   82.458   4.3558   87.369   4.3284 -4.911415 6.140660 
1 1 1  -12   -7    3 o   44.574   3.7698   26.227   4.3471   26.955   6.0357   25.441   6.2664   44.972   5.2372   43.602   5.6351 1.370239 7.693054 
1 1 1  -12   -7    4 o  137.479   3.1221  247.448   11.209  254.172   16.075  241.085   15.638  139.150   4.4236  135.521   4.4186 3.628723 6.252413 
1 1 1  -12   -7    5 o  155.440   3.1751  316.370   12.889  316.313   18.217  316.426   18.239  155.211   4.4943  155.238   4.4988 -0.2700806E-01 6.359061 
1 1 1  -12   -7    6 o   56.338   3.2378   41.703   4.7438   33.454   6.3473   52.141   7.1398   50.213   4.9029   62.873   4.3756 -12.66023 6.571530 
1 1 1  -12   -7    7 o  110.025   2.8997  158.449   8.3318  150.157   11.431  167.847   12.170  106.980   4.0916  113.103   4.1201 -6.122620 5.806549 
1 1 1  -12   -7    8 o   34.934   3.8953   16.202   3.4932   18.721   4.9100   13.620   4.9710   37.373   5.1690   31.580   6.2488 5.793812 8.109641 
1 1 1  -12   -7    9 o   86.178   2.8522   97.212   6.4191  103.678   9.2388   91.177   8.9252   88.895   3.9796   83.351   4.1003 5.543716 5.714011 
1 1 1  -12   -7   10 o  183.824   3.2620  442.689   15.660  460.126   22.686  426.818   21.643  187.094   4.6430  180.206   4.5989 6.887711 6.535082 
1 1 1  -12   -7   11 o   86.077   2.8513   97.000   6.4095   98.272   9.0342   95.711   9.0950   86.531   3.9978   85.387   4.0786 1.143982 5.711176 
1 1 1  -12   -7   12 o   35.885   3.7255   17.073   3.4405   14.096   4.8849   20.003   4.8467   32.153   6.0393   38.683   4.9082 -6.529346 7.782191 
1 1 1  -12   -7   13 o   86.469   2.7838   97.894   6.2862   95.519   8.8728  100.286   8.9075   85.293   3.9834   87.405   3.9023 -2.112129 5.576334 
1 1 1  -12   -7   14 o   20.846   5.1782   5.9558   2.8064   4.5142   3.9627   7.4064   3.9749   19.218   6.5696   23.268   6.3598 -4.050518 9.143674 
1 1 1  -12   -7   15 o   57.309   2.9190   43.146   4.3542   42.283   6.0679   44.062   6.2517   56.558   4.1369   57.736   4.1744 -1.177853 5.877039 
1 1 1  -12   -7   16 o  133.052   2.8609  232.023   9.9409  237.009   14.051  227.026   14.066  134.234   4.0083  131.354   4.1004 2.879776 5.734071 
1 1 1  -12   -7   19 o   61.813   2.6647   50.138   4.3015   47.703   5.9257   52.850   6.2540   60.025   3.7998   63.190   3.8076 -3.165112 5.379238 
1 1 1  -12   -7   20 o   15.424   4.6125   3.2023   2.0018   4.6606   3.0697   2.1234   2.6404   18.610   5.7424   14.262   5.3055 4.347529 7.818114 
1 1 1  -12   -7   21 o   72.157   2.5161   68.442   4.7414   64.130   6.4864   73.389   6.9481   69.521   3.5849   74.468   3.5727 -4.947113 5.061193 
1 1 1  -12   -7   22 o   75.701   2.4234   75.378   4.7909   79.275   6.8576   71.663   6.6959   77.363   3.3943   73.526   3.4872 3.836853 4.866360 
1 1 1  -12   -7   23 f   18.946   3.8818   4.9577   1.8561   7.4824   2.8815   3.1673   2.4265   23.119   4.9235   15.559   5.1390 7.559665 7.116921 
1 1 1  -12   -7   24 o   23.356   3.0161   7.3541   1.7967   10.565   2.8766   5.3004   2.3006   27.757   4.0911   19.406   4.6083 8.350962 6.162246 
1 1 1  -12   -7   25 o   29.934   2.1628   11.877   1.6793   8.9023   2.6621   13.843   2.1643   25.348   4.1663   32.228   2.5934 -6.880665 4.907524 
1 1 1  -12   -6    1 o  155.574   3.2185  316.863   13.076  337.215   19.160  299.120   17.891  160.278   4.5776  150.960   4.5380 9.317841 6.445754 
1 1 1  -12   -6    2 o   97.000   3.0337  123.145   7.6850  120.761   10.738  125.647   11.004   95.947   4.2854   97.866   4.3053 -1.919617 6.074566 
1 1 1  -12   -6    3 o  200.246   3.5090  525.218   18.350  523.134   25.806  527.350   26.099  199.543   4.9521  200.336   4.9885 -0.7933502 7.029066 
1 1 1  -12   -6    4 o  106.762   3.5050  149.298   9.7723  168.144   18.234  141.703   11.575  112.759   6.2162  103.934   4.2645 8.824791 7.538343 
1 1 1  -12   -6    5 o   57.536   3.2484   43.480   4.8610   46.992   7.0317   40.266   6.7273   59.661   4.5474   55.176   4.7140 4.484932 6.549835 
1 1 1  -12   -6    6 o   79.248   2.9631   82.195   6.1323   77.690   8.5191   87.039   8.8343   76.834   4.2623   81.352   4.1722 -4.517982 5.964498 
1 1 1  -12   -6    7 o   30.825   4.4052   12.721   3.4453   11.539   4.8145   13.962   4.9325   28.998   6.5163   32.016   6.1225 -3.017479 8.941378 
1 1 1  -12   -6    8 o  153.727   3.1130  309.423   12.497  308.929   17.501  309.936   17.852  153.401   4.3685  153.636   4.4495 -0.2343903 6.235505 
1 1 1  -12   -6    9 o  103.896   2.8614  141.285   7.7637  141.476   10.876  141.087   11.086  103.847   4.0105  103.694   4.0937 0.1528854 5.730806 
1 1 1  -12   -6   10 o   42.270   3.3939   23.561   3.7148   27.244   5.4052   20.264   5.1141   45.299   4.6343   38.907   5.1606 6.392750 6.936039 
1 1 1  -12   -6   11 o   90.505   2.8208  107.223   6.6671  108.106   9.3818  106.321   9.4762   90.768   3.9578   90.007   4.0315 0.7607346 5.649531 
1 1 1  -12   -6   12 o   81.764   2.8373   87.524   6.0585   93.962   8.8764   81.908   8.2896   84.608   4.0173   78.891   4.0371 5.716850 5.695324 
1 1 1  -12   -6   13 o   41.793   3.3592   23.041   3.6354   25.689   5.3242   20.728   4.9759   43.943   4.7131   39.378   4.9480 4.565441 6.833395 
1 1 1  -12   -6   14 o   55.537   2.9638   40.515   4.2831   37.765   5.9217   43.532   6.2025   53.436   4.2794   57.413   4.1651 -3.977314 5.971712 
1 1 1  -12   -6   15 o   25.252   4.6343   8.6555   2.9436   7.8694   4.1513   9.4504   4.1744   23.954   6.4795   26.191   6.1993 -2.236845 8.967477 
1 1 1  -12   -6   16 o   96.464   2.7445  121.906   6.9139  123.263   9.6961  120.501   9.8615   96.848   3.8336   95.739   3.9442 1.109116 5.500309 
1 1 1  -12   -6   17 o  160.375   3.0233  337.318   12.662  336.344   17.639  338.353   18.187  159.810   4.2266  160.247   4.3458 -0.4375916 6.062173 
1 1 1  -12   -6   19 o   37.343   3.3131   18.480   3.1974   15.641   4.3043   21.974   4.7760   33.991   4.9982   40.496   4.5976 -6.504845 6.791119 
1 1 1  -12   -6   20 o   81.513   2.6026   87.237   5.5403   86.859   7.6933   87.644   7.9852   81.127   3.6312   81.464   3.7534 -0.3362808 5.222438 
1 1 1  -12   -6   21 o   26.908   3.7527   9.7660   2.5654   8.9829   3.6779   10.508   3.5800   25.341   5.6961   27.582   5.1597 -2.241627 7.685612 
1 1 1  -12   -6   22 o  101.034   2.5227  134.314   6.6563  136.607   9.4796  132.083   9.3486  101.503   3.5762   99.804   3.5868 1.699417 5.064986 
1 1 1  -12   -6   23 o   59.760   3.3765   47.537   5.2481   0.0000   0.0000   47.537   5.2481  ?   ?    59.760   3.3765 0.000000 3.376540 
1 1 1  -12   -6   24 o   41.120   2.6147   22.431   2.7932   17.004   4.0221   27.486   3.8819   35.219   4.4739   45.334   3.3016 -10.11432 5.560239 
1 1 1  -12   -6   25 o   21.937   2.8698   6.4947   1.6046   3.7018   2.7650   7.9131   1.9704   16.570   5.4864   24.162   3.2015 -7.592470 6.352145 
1 1 1  -12   -5    1 o  123.060   3.0743  198.192   9.8801  223.632   14.864  178.055   13.224  130.569   4.3592  116.508   4.3463 14.06101 6.155706 
1 1 1  -12   -5    2 f  150.283   3.1737  295.622   12.456  293.179   17.459  298.154   17.775  149.483   4.4724  150.739   4.5154 -1.256012 6.355388 
1 1 1  -12   -5    3 o  135.355   3.1015  239.785   10.963  245.831   15.679  234.002   15.335  136.893   4.3859  133.557   4.3967 3.335663 6.210251 
1 1 1  -12   -5    4 o  120.259   4.2804  189.685   13.443  189.685   13.443   0.0000   0.0000  120.259   4.2804  ?   ?  0.000000 4.280439 
1 1 1  -12   -5    5 o  118.029   3.0323  182.316   9.3467  176.967   12.959  188.114   13.493  116.155   4.2722  119.752   4.3146 -3.597290 6.071857 
1 1 1  -12   -5    6 o  111.670   2.9590  163.191   8.6293  160.190   12.053  166.346   12.360  110.517   4.1763  112.618   4.2024 -2.100571 5.924673 
1 1 1  -12   -5    7 o   37.786   3.9380   18.919   3.8289   17.889   5.2595   20.080   5.5850   36.432   5.7160   38.648   5.7051 -2.215488 8.075955 
1 1 1  -12   -5    8 o  174.670   3.2514  399.516   14.832  381.929   20.189  420.135   21.860  170.553   4.5328  178.848   4.6802 -8.294785 6.515462 
1 1 1  -12   -5    9 o  149.542   4.3263  293.553   16.896  293.553   16.896   0.0000   0.0000  149.542   4.3263  ?   ?  0.000000 4.326303 
1 1 1  -12   -5   10 o   41.588   3.5073   22.826   3.7737   20.936   5.2254   24.885   5.4556   39.556   5.1830   43.229   4.9202 -3.672203 7.146483 
1 1 1  -12   -5   11 o   92.559   2.8665  112.150   6.9290  115.234   9.8783  109.163   9.7217   93.708   4.0366   91.201   4.0818 2.507034 5.740636 
1 1 1  -12   -5   12 o   86.203   2.8846   97.289   6.4938  107.658   9.3941   87.799   8.9867   90.573   3.9716   81.659   4.2285 8.913742 5.801210 
1 1 1  -12   -5   13 o  112.521   2.8456  165.770   8.3618  171.265   11.881  160.377   11.771  114.223   3.9828  110.519   4.0783 3.704430 5.700488 
1 1 1  -12   -5   14 o  136.087   2.9326  242.554   10.422  237.693   14.478  247.782   15.015  134.519   4.1212  137.331   4.1867 -2.812103 5.874771 
1 1 1  -12   -5   15 o   18.399   5.5691   4.5016   2.9053   2.7742   4.2026   6.0826   4.0207   17.371   6.6419   21.392   6.5672 -4.020994 9.340379 
1 1 1  -12   -5   16 o  138.699   2.9314  252.108   10.618  245.456   14.597  259.582   15.474  136.624   4.0913  140.469   4.2181 -3.845215 5.876272 
1 1 1  -12   -5   17 o   87.528   2.7547  100.396   6.2968   97.428   8.6169  103.796   9.2241   86.081   3.8331   88.826   3.9764 -2.745102 5.523042 
1 1 1  -12   -5   20 o   76.077   2.7357   76.010   5.4353   77.475   7.5105   74.399   7.8757   76.613   3.7538   74.909   4.0408 1.704491 5.515390 
1 1 1  -12   -5   21 o   60.465   2.7636   48.097   4.3639   47.606   6.1044   48.611   6.2408   59.806   3.9304   60.422   3.9773 -0.6164627 5.591653 
1 1 1  -12   -5   22 o   31.020   3.5436   12.908   2.8191   17.398   4.4015   9.7851   3.6709   35.713   4.8443   26.455   5.4930 9.257990 7.323966 
1 1 1  -12   -5   23 o   53.772   2.7221   38.242   3.8101   34.192   5.5361   41.886   5.2516   50.373   4.2480   56.019   3.6090 -5.645493 5.574057 
1 1 1  -12   -5   24 o   23.162   4.1136   7.4045   2.3971   5.3909   3.7393   8.8094   3.1233   19.748   6.3707   25.061   4.9479 -5.312828 8.066463 
1 1 1  -12   -5   25 o   21.473   3.3272   6.2928   1.8055   4.6232   3.3347   6.9852   2.1475   18.328   6.0231   22.517   3.7863 -4.189669 7.114331 
1 1 1  -12   -5   26 o   23.035   5.4296   7.6937   3.2129   7.6937   3.2129   0.0000   0.0000   23.035   5.4296  ?   ?  0.000000 5.429563 
1 1 1  -12   -4    1 o   44.979   3.8165   26.695   4.4407   21.487   6.1157   32.503   6.4584   39.957   6.0501   49.491   5.0685 -9.533440 7.892611 
1 1 1  -12   -4    2 o  132.457   3.1029  229.603   10.733  233.300   15.254  225.977   15.105  133.372   4.3795  131.258   4.4067 2.113617 6.212832 
1 1 1  -12   -4    3 o   73.546   3.1407   70.791   6.0322   68.645   8.4240   73.049   8.6417   72.199   4.4900   74.491   4.4628 -2.291840 6.330602 
1 1 1  -12   -4    4 o  162.339   3.2518  344.977   13.786  343.070   19.328  346.952   19.669  161.693   4.5773  162.595   4.6321 -0.9024658 6.512204 
1 1 1  -12   -4    5 o   65.388   4.4605   56.352   7.5714   0.0000   0.0000   56.352   7.5714  ?   ?    65.388   4.4605 0.000000 4.460514 
1 1 1  -12   -4    6 o  116.377   2.9834  177.235   9.0672  178.620   12.777  175.830   12.870  116.707   4.1921  115.785   4.2562 0.9229355 5.974010 
1 1 1  -12   -4    8 o   13.009   5.2622   0.9351   2.7719   1.2357   3.9243   0.6359   3.9158   15.364   6.2448   14.759   6.1420 0.6045227 8.759102 
1 1 1  -12   -4    9 f  102.107   2.8959  136.451   7.7221  136.404   10.876  136.498   10.966  101.975   4.0841  102.006   4.1164 -0.3142548E-01 5.798673 
1 1 1  -12   -4   10 o   84.674   2.8923   93.847   6.3958   90.539   8.9324   97.327   9.1620   83.065   4.1177   86.127   4.0734 -3.061996 5.792041 
1 1 1  -12   -4   11 o   71.486   2.9616   66.904   5.5289   67.213   7.7935   66.591   7.8449   71.435   4.1960   71.095   4.2446 0.3397141 5.968537 
1 1 1  -12   -4   12 o   29.027   4.3042   11.303   3.1640   11.558   4.4862   11.050   4.4629   29.049   6.1075   28.380   6.1954 0.6686535 8.699694 
1 1 1  -12   -4   13 f   90.678   2.8408  107.655   6.7272  104.327   9.3384  111.244   9.6992   89.148   4.0111   92.053   4.0346 -2.904739 5.689229 
1 1 1  -12   -4   14 o  119.052   2.8856  185.609   8.9715  183.221   12.451  188.189   12.939  118.120   4.0362  119.693   4.1393 -1.573174 5.781388 
1 1 1  -12   -4   15 o   35.102   3.7871   16.360   3.4166   16.061   4.8116   16.664   4.8523   34.458   5.5343   35.128   5.4672 -0.6697083 7.779410 
1 1 1  -12   -4   16 o   52.660   3.1467   36.486   4.3077   37.607   5.9652   35.265   6.2272   53.290   4.3237   51.530   4.6785 1.760017 6.370395 
1 1 1  -12   -4   17 o  151.277   3.0337  300.109   11.985  285.637   16.208  317.568   17.802  147.291   4.2137  155.251   4.3909 -7.959778 6.085659 
1 1 1  -12   -4   18 o   84.300   2.8263   93.179   6.2222   94.712   8.6315   91.522   8.9777   84.833   3.8961   83.352   4.1243 1.480133 5.673557 
1 1 1  -12   -4   19 o  129.925   3.4289  222.003   11.634  214.198   19.832  226.099   14.366  126.696   5.9940  130.884   4.2029 -4.188438 7.320706 
1 1 1  -12   -4   22 o   11.694   4.8308   0.5900   2.3969  -2.8523   3.7115   3.0527   3.1393   11.411   5.2790   16.162   5.8217 -4.751031 7.858758 
1 1 1  -12   -4   23 o   23.280   4.7872   7.5489   2.8132   7.4251   4.1699   7.6522   3.8112   22.863   6.6100   23.188   6.1811 -0.3253155 9.049723 
1 1 1  -12   -4   24 o   25.166   4.1514   8.7151   2.6332   6.5371   3.9002   10.539   3.5695   21.434   6.4448   27.395   5.1792 -5.960957 8.268001 
1 1 1  -12   -4   25 o   63.630   2.3992   53.495   3.9867   54.750   6.3511   52.680   5.1214   63.686   3.8366   62.888   3.1184 0.7981262 4.944025 
1 1 1  -12   -4   26 o   28.541   3.0953   11.005   2.2701   8.8690   3.9578   12.052   2.7713   24.481   6.1877   29.698   3.6502 -5.216820 7.184098 
1 1 1  -12   -3    1 o  162.231   3.2756  344.477   13.878  360.309   20.122  330.115   19.165  165.718   4.6495  158.626   4.6264 7.091721 6.559129 
1 1 1  -12   -3    2 o  191.777   3.4562  481.503   17.310  483.648   24.534  479.377   24.426  191.950   4.8942  191.100   4.8944 0.8494873 6.921581 
1 1 1  -12   -3    3 o  155.721   3.2187  317.364   13.090  326.386   18.740  308.770   18.291  157.738   4.5492  153.419   4.5652 4.318542 6.444914 
1 1 1  -12   -3    4 o   46.666   3.7262   28.706   4.5033   29.713   6.3684   27.699   6.3688   47.270   5.2474   45.585   5.4584 1.685139 7.571602 
1 1 1  -12   -3    5 o  139.239   4.3977  254.298   15.991  254.298   15.991   0.0000   0.0000  139.239   4.3977  ?   ?  0.000000 4.397681 
1 1 1  -12   -3    6 o   98.944   2.9820  128.107   7.7053  123.078   10.792  133.335   11.005   96.874   4.2659  100.839   4.1789 -3.964714 5.971681 
1 1 1  -12   -3    7 o  173.702   3.2773  395.030   14.867  396.102   20.944  393.941   21.106  173.709   4.6168  173.225   4.6655 0.4840851 6.563709 
1 1 1  -12   -3    8 o  196.530   3.4174  505.859   17.540  506.910   24.801  504.807   24.808  196.439   4.8345  196.028   4.8460 0.4106903 6.845145 
1 1 1  -12   -3    9 o   53.014   4.6961   37.200   6.4343   37.200   6.4343   0.0000   0.0000   53.014   4.6961  ?   ?  0.000000 4.696111 
1 1 1  -12   -3   10 o   51.516   3.3316   34.907   4.4581   37.101   6.2421   32.623   6.3693   52.955   4.5581   49.563   4.9887 3.391777 6.757486 
1 1 1  -12   -3   11 f  111.251   2.9298  162.029   8.5119  160.651   11.877  163.484   12.205  110.638   4.1106  111.599   4.1878 -0.9606705 5.868141 
1 1 1  -12   -3   12 o   80.872   2.9133   85.629   6.1527   87.777   8.6635   83.443   8.7396   81.777   4.0566   79.606   4.2190 2.170952 5.852876 
1 1 1  -12   -3   13 o  132.216   2.9805  228.935   10.291  222.359   14.183  236.248   14.956  130.120   4.1737  134.104   4.2706 -3.984116 5.971442 
1 1 1  -12   -3   14 o   80.548   2.8804   84.964   6.0591   86.327   8.4172   83.498   8.7290   81.086   3.9750   79.610   4.2136 1.476028 5.792649 
1 1 1  -12   -3   15 o   65.143   3.0133   55.599   5.1263   55.801   7.1709   55.387   7.3311   65.018   4.2465   64.757   4.3604 0.2609787 6.086564 
1 1 1  -12   -3   16 o  142.881   3.0373  267.580   11.333  258.970   15.498  277.477   16.616  140.315   4.2293  145.204   4.3818 -4.888306 6.089897 
1 1 1  -12   -3   17 o  157.697   3.0875  326.165   12.715  319.906   17.593  333.010   18.398  155.846   4.3226  158.970   4.4317 -3.124634 6.190700 
1 1 1  -12   -3   18 o  161.634   3.1152  342.852   13.150  332.662   18.025  354.443   19.226  158.839   4.3455  163.902   4.4916 -5.063187 6.249574 
1 1 1  -12   -3   19 o   74.258   2.9283   72.380   5.6787   70.636   7.7727   74.375   8.3166   73.067   4.0898   74.939   4.2672 -1.871819 5.910614 
1 1 1  -12   -3   20 o   53.952   3.0940   38.402   4.3412   37.233   6.1747   39.545   6.1047   52.814   4.5204   54.490   4.3255 -1.675671 6.256552 
1 1 1  -12   -3   21 o   83.847   2.7986   92.489   6.1280   95.630   8.9432   89.710   8.4136   84.917   4.0328   82.283   3.9154 2.633904 5.620820 
1 1 1  -12   -3   25 o   51.782   2.6379   35.611   3.5554   30.702   5.6844   38.765   4.5568   47.224   4.6704   53.799   3.2587 -6.575039 5.694878 
1 1 1  -12   -3   26 o   46.930   2.6745   29.362   3.2642   22.892   5.2003   33.569   4.1932   40.354   5.0448   49.959   3.2313 -9.604740 5.990942 
1 1 1  -12   -2    1 o  213.020   3.6461  594.200   20.283  593.115   28.719  595.279   28.651  212.521   5.1745  212.914   5.1528 -0.3925323 7.302552 
1 1 1  -12   -2    2 o  139.632   3.1817  255.135   11.602  254.229   16.348  256.056   16.469  139.235   4.4960  139.732   4.5130 -0.4971771 6.370390 
1 1 1  -12   -2    3 o  191.112   3.4430  478.132   17.184  487.764   24.590  468.940   24.023  192.779   4.8844  189.026   4.8664 3.752869 6.894825 
1 1 1  -12   -2    4 f  128.102   3.0947  214.730   10.353  209.857   14.414  219.923   14.880  126.509   4.3629  129.502   4.3997 -2.993767 6.196143 
1 1 1  -12   -2    5 o   77.415   3.0686   78.424   6.2038   85.251   9.0071   72.262   8.5572   80.518   4.2990   74.093   4.4429 6.424927 6.182329 
1 1 1  -12   -2    6 o  105.865   4.2867  146.981   11.851   0.0000   0.0000  146.981   11.851  ?   ?   105.865   4.2867 0.000000 4.286666 
1 1 1  -12   -2    7 o   81.161   3.0206   86.206   6.4024   82.368   8.8452   90.430   9.2790   79.127   4.2965   82.920   4.2997 -3.792793 6.078471 
1 1 1  -12   -2    8 o  117.121   2.9813  179.525   9.1186  169.796   12.408  190.949   13.445  113.779   4.1760  120.646   4.2675 -6.867126 5.970746 
1 1 1  -12   -2    9 o   86.658   2.9585   98.288   6.6954   96.812   9.2947   99.879   9.6530   85.908   4.1429   87.249   4.2365 -1.341011 5.925516 
1 1 1  -12   -2   10 o  113.875   4.1461  170.154   12.330  170.154   12.330   0.0000   0.0000  113.875   4.1461  ?   ?  0.000000 4.146073 
1 1 1  -12   -2   11 o  163.422   3.1643  349.784   13.505  357.164   19.362  342.794   18.845  164.883   4.4965  161.538   4.4671 3.344528 6.338305 
1 1 1  -12   -2   12 o   40.127   3.6339   21.284   3.7667   15.423   5.0159   28.863   5.7041   33.703   5.9146   46.612   4.7524 -12.90922 7.587329 
1 1 1  -12   -2   13 o  134.417   3.0087  236.640   10.562  225.195   14.404  249.951   15.533  130.937   4.2123  137.927   4.3123 -6.989899 6.028223 
1 1 1  -12   -2   14 o   21.110   5.5333   6.0958   3.0876   2.1845   4.2300   10.556   4.5172   16.779   6.5948   27.694   6.3775 -10.91463 9.174141 
1 1 1  -12   -2   15 o   70.014   3.0026   64.224   5.4900   59.059   7.5795   69.925   7.9628   66.875   4.3638   72.818   4.2052 -5.942894 6.060261 
1 1 1  -12   -2   16 o  107.457   2.9456  151.318   8.2662  152.046   11.582  150.562   11.802  107.531   4.1242  106.986   4.2240 0.5441818 5.903502 
1 1 1  -12   -2   17 o   40.398   3.8128   21.642   3.9750   17.554   5.5017   26.107   5.7494   35.882   6.0888   44.167   5.0769 -8.285385 7.927688 
1 1 1  -12   -2   18 o   77.983   3.0363   79.792   6.1836   86.328   8.8358   73.519   8.6566   80.831   4.2002   74.517   4.4690 6.314369 6.133018 
1 1 1  -12   -2   19 o   82.009   2.9743   88.299   6.3701   84.749   8.9348   91.969   9.0843   79.998   4.2924   83.478   4.1670 -3.480301 5.982376 
1 1 1  -12   -2   20 o   52.188   3.3727   36.014   4.5721   40.486   6.6715   32.054   6.2781   55.039   4.6861   48.848   4.9915 6.190044 6.846526 
1 1 1  -12   -2   21 o   68.476   2.9619   61.753   5.2967   63.925   7.8441   59.932   7.1810   69.197   4.3631   67.073   4.1196 2.123825 6.000631 
1 1 1  -12   -2   22 o   20.739   5.7946   6.0164   3.2596   4.2150   4.8763   7.4715   4.3826   19.343   7.2071   23.048   6.8092 -3.704655 9.914981 
1 1 1  -12   -2   23 o   24.204   5.2813   8.2381   3.2444   5.1095   4.7367   11.003   4.4530   20.107   7.1608   27.751   6.2898 -7.643578 9.530917 
1 1 1  -12   -2   24 o   35.309   3.9266   16.909   3.5594   11.954   5.2722   21.059   4.8250   28.488   7.1093   39.107   4.8269 -10.61874 8.593132 
1 1 1  -12   -2   25 o   16.161   4.6039   3.6628   2.0370   2.2590   4.0293   4.1448   2.3610   15.978   6.3861   17.153   4.9780 -1.175500 8.097068 
1 1 1  -12   -2   26 o   36.235   3.0832   17.680   2.8899   11.264   4.9447   21.008   3.5614   27.236   6.9338   39.354   3.5019 -12.11838 7.767937 
1 1 1  -12   -2   27 o   47.145   6.8769   33.529   8.2176   33.529   8.2176   0.0000   0.0000   47.145   6.8769  ?   ?  0.000000 6.876894 
1 1 1  -12   -1    1 o   87.419   3.1463   99.993   7.1829   97.233   9.9638  102.980   10.364   86.002   4.4516   88.507   4.4989 -2.505234 6.329033 
1 1 1  -12   -1    2 o   53.498   3.5634   37.636   4.9501   45.392   7.2452   30.845   6.7789   58.629   4.7734   48.145   5.4897 10.48418 7.274757 
1 1 1  -12   -1    3 o  148.363   3.1969  288.041   12.386  276.353   17.014  301.222   18.067  145.169   4.4878  151.549   4.5651 -6.380066 6.401595 
1 1 1  -12   -1    4 o   70.070   3.1892   64.253   5.8359   59.142   8.0072   70.044   8.5234   66.989   4.6050   72.943   4.4963 -5.953972 6.436042 
1 1 1  -12   -1    5 o   82.145   3.1229   88.305   6.6994   79.947   9.1991   97.744   9.7759   77.935   4.5395   86.226   4.3554 -8.290627 6.290990 
1 1 1  -12   -1    6 o   75.329   4.3183   74.664   8.4596   74.664   8.4596   0.0000   0.0000   75.329   4.3183  ?   ?  0.000000 4.318254 
1 1 1  -12   -1    7 o   91.062   3.0235  108.524   7.1901  104.817   9.9239  112.621   10.432   89.394   4.2509   92.656   4.3111 -3.262001 6.054399 
1 1 1  -12   -1    8 o  102.760   2.9877  138.203   8.0179  128.395   10.905  149.745   11.829   98.933   4.2207  106.841   4.2397 -7.907471 5.982402 
1 1 1  -12   -1    9 o   92.677   2.9818  112.422   7.2169  114.456   10.212  110.393   10.200   93.403   4.1867   91.722   4.2584 1.680176 5.971740 
1 1 1  -12   -1   10 o  214.514   3.5716  603.065   20.009  619.556   28.871  587.825   27.755  217.018   5.0942  211.408   5.0271 5.610062 7.157016 
1 1 1  -12   -1   11 o  118.046   2.9762  182.450   9.1751  172.784   12.641  193.212   13.338  114.719   4.2193  121.313   4.2102 -6.593498 5.960544 
1 1 1  -12   -1   12 o   57.076   3.2411   42.817   4.8112   44.750   6.8437   40.929   6.7650   58.175   4.5406   55.594   4.7037 2.581020 6.537672 
1 1 1  -12   -1   13 f  139.572   3.0572  255.176   11.143  252.319   15.444  258.278   16.094  138.581   4.2674  140.182   4.3962 -1.600601 6.126748 
1 1 1  -12   -1   14 o   40.179   3.9139   21.393   4.0546   17.327   5.6755   25.631   5.7946   35.663   6.3255   43.801   5.1651 -8.138580 8.166420 
1 1 1  -12   -1   15 o   73.761   3.0742   71.299   5.9218   67.883   8.1019   75.218   8.6772   71.715   4.3465   75.490   4.4207 -3.775040 6.199561 
1 1 1  -12   -1   16 o   84.676   3.0068   93.981   6.6491   88.277   9.2428  100.100   9.5722   81.785   4.3431   87.231   4.2019 -5.446396 6.043041 
1 1 1  -12   -1   17 o  100.537   3.0467  132.574   7.9993  130.630   11.096  134.678   11.543   99.584   4.2665  101.093   4.3722 -1.509422 6.108943 
1 1 1  -12   -1   18 o   59.643   3.3790   46.881   5.2415   45.019   7.4003   48.756   7.4249   58.140   4.9201   60.564   4.7320 -2.424347 6.826337 
1 1 1  -12   -1   19 f   71.628   3.1831   67.426   5.9543   69.002   8.6157   65.984   8.2383   72.070   4.6017   70.497   4.4983 1.573021 6.435071 
1 1 1  -12   -1   20 o   17.471   6.2379   3.5692   3.5966   8.5094   5.4430  -0.2597   4.7918   24.876   7.6416   15.271   6.5901 9.605001 10.09074 
1 1 1  -12   -1   21 o   77.581   3.0980   79.360   6.2766   77.634   8.9661   81.018   8.7894   76.189   4.5266   77.912   4.3369 -1.722946 6.268905 
1 1 1  -12   -1   22 o   56.277   3.3617   42.079   4.9181   35.975   6.8198   48.693   7.0989   51.417   5.1481   60.136   4.5540 -8.719215 6.873297 
1 1 1  -12   -1   23 o   37.250   4.0137   18.751   3.8428   15.671   5.5814   21.527   5.2988   33.048   6.6964   39.490   5.2695 -6.441681 8.521135 
1 1 1  -12   -1   24 o   26.753   4.9617   10.040   3.3389   5.8023   4.7881   14.050   4.6583   20.741   7.2150   31.385   5.9001 -10.64384 9.320272 
1 1 1  -12   -1   25 o   19.334   4.7999   5.3250   2.4124   0.2840   4.3655   7.5410   2.8944   14.589   6.2929   23.008   4.9629 -8.419712 8.014374 
1 1 1  -12   -1   26 o   10.829   4.3648   0.8391   1.8996   0.9331   4.1124   0.8136   2.1418   14.654   6.2081   11.279   4.6022 3.374875 7.727877 
1 1 1  -12   -1   27 o   31.657   3.5606   13.754   2.8925   11.025   4.2903   16.029   3.9165   27.022   6.2099   33.706   4.5669 -6.684134 7.708363 
1 1 1  -12    0    1 o  111.135   3.1228  161.602   9.0635  157.904   12.654  165.498   12.988  109.746   4.4152  112.353   4.4265 -2.606735 6.251994 
1 1 1  -12    0    2 o   53.721   3.5904   37.953   5.0082   39.009   7.1411   36.930   7.0256   54.275   5.0978   52.787   5.1625 1.488579 7.255279 
1 1 1  -12    0    3 o   92.802   3.1198  112.687   7.5610  115.341   10.803  110.139   10.586   93.791   4.4104   91.651   4.4229 2.140160 6.246092 
1 1 1  -12    0    4 o   81.951   3.0897   87.878   6.6124   93.823   9.6123   82.537   9.1105   84.477   4.3720   79.213   4.4217 5.264778 6.218191 
1 1 1  -12    0    5 o   78.791   3.1233   81.242   6.4267   79.952   8.9215   82.634   9.2657   77.955   4.4003   79.242   4.4959 -1.287743 6.290928 
1 1 1  -12    0    6 o   96.094   3.0485  120.845   7.6502  122.835   10.854  118.882   10.784   96.776   4.2947   95.202   4.3376 1.574104 6.104046 
1 1 1  -12    0    7 o   54.634   3.9358   39.328   5.5778   31.045   8.7363   45.028   7.2472   47.936   7.2012   58.360   4.7976 -10.42397 8.653028 
1 1 1  -12    0    8 o  214.941   3.6246  605.345   20.346  613.776   28.957  597.124   28.593  216.059   5.1320  213.106   5.1377 2.952698 7.261788 
1 1 1  -12    0    9 o   56.469   3.3822   41.918   4.9648   50.020   7.1276   34.282   6.9195   61.564   4.4636   50.774   5.2964 10.79023 6.926412 
1 1 1  -12    0   10 f  175.537   3.2925  403.629   15.093  391.211   20.841  417.325   21.888  172.550   4.6250  178.197   4.7034 -5.646881 6.596437 
1 1 1  -12    0   11 o   53.145   3.4495   37.171   4.7616   37.197   6.6791   37.144   6.7900   52.955   4.8847   52.902   4.9731 0.5276871E-01 6.970824 
1 1 1  -12    0   12 o   52.081   3.5217   35.723   4.7617   36.207   6.6280   35.206   6.8454   52.224   4.9177   51.448   5.1646 0.7761955 7.131425 
1 1 1  -12    0   13 o  159.171   3.1952  331.996   13.282  316.088   18.026  350.891   19.645  155.053   4.4517  163.327   4.6058 -8.273819 6.405527 
1 1 1  -12    0   14 o  102.502   3.0465  137.660   8.1550  134.954   11.221  140.689   11.873  101.328   4.2404  103.433   4.3953 -2.105377 6.107347 
1 1 1  -12    0   15 o  191.932   3.4085  483.209   17.085  468.360   23.429  500.070   24.966  188.553   4.7581  194.777   4.9082 -6.223541 6.835909 
1 1 1  -12    0   16 o   45.696   3.8117   27.626   4.5072   25.126   6.2917   30.262   6.4599   43.199   5.7175   47.568   5.2898 -4.369400 7.789216 
1 1 1  -12    0   17 o   40.360   4.1471   21.673   4.3090   22.114   5.9884   21.201   6.2049   40.413   5.8438   39.461   6.2276 0.9522285 8.540124 
1 1 1  -12    0   18 o   49.566   3.7813   32.521   4.8578   35.991   6.9135   29.138   6.8271   51.866   5.1731   46.476   5.7474 5.389740 7.732624 
1 1 1  -12    0   19 o   67.355   3.3071   59.671   5.8172   52.895   7.9353   67.543   8.5529   62.973   4.8629   71.273   4.6200 -8.299530 6.707598 
1 1 1  -12    0   20 o   39.170   4.4903   20.622   4.5104   17.297   6.6379   23.475   6.1476   34.980   7.4921   41.443   5.8422 -6.463181 9.500611 
1 1 1  -12    0   21 o   68.136   3.3165   61.339   5.9014   56.974   8.3491   65.697   8.3426   65.026   4.9538   70.001   4.5889 -4.974976 6.752633 
1 1 1  -12    0   22 o   19.155   6.3988   4.8511   3.7585   4.7533   5.6490   4.9288   5.0346   20.522   7.7352   20.196   7.3577 0.3262901 10.67564 
1 1 1  -12    0   23 o   69.633   3.2239   64.349   5.8627   64.326   8.6237   64.369   7.9942   68.786   4.8313   69.009   4.4597 -0.2238617 6.574978 
1 1 1  -12    0   24 o   21.339   5.9105   6.5573   3.4068   3.4914   5.2770   8.7485   4.4611   18.620   7.3507   24.398   6.7655 -5.777502 9.990268 
1 1 1  -12    0   25 o   35.339   3.3752   16.885   3.0771   22.954   5.7145   14.407   3.6517   40.165   5.6003   32.206   4.4616 7.959663 7.160307 
1 1 1  -12    0   26 o   27.821   4.0036   10.741   2.8251   8.0189   5.1768   11.895   3.3713   22.951   7.5026   29.048   4.5973 -6.096535 8.799073 
1 1 1  -12    0   27 o   27.601   4.1022   10.691   2.8669   4.6999   4.0654   16.619   4.0435   18.360   6.6235   34.220   4.6446 -15.85991 8.089682 
1 1 1  -12    1    1 o  130.711   3.1476  223.561   10.745  226.214   15.240  220.939   15.151  131.348   4.4429  129.804   4.4694 1.543793 6.301973 
1 1 1  -12    1    2 o  136.987   3.1891  245.562   11.409  238.083   15.862  253.579   16.422  134.739   4.5079  139.052   4.5221 -4.313553 6.385198 
1 1 1  -12    1    3 o  189.101   3.4699  468.157   17.136  448.650   23.443  490.538   25.110  184.887   4.8553  193.301   4.9742 -8.413864 6.951011 
1 1 1  -12    1    4 o   84.953   3.0884   94.440   6.8518   93.262   9.5724   95.679   9.8120   84.219   4.3672   85.300   4.4199 -1.080132 6.213522 
1 1 1  -12    1    5 o  121.414   3.1038  192.924   9.8413  191.228   13.784  194.687   14.055  120.745   4.3714  121.826   4.4177 -1.081474 6.214935 
1 1 1  -12    1    6 o   94.639   3.1047  117.231   7.6733  120.997   10.945  113.592   10.761   96.036   4.3641   93.044   4.4285 2.991608 6.217424 
1 1 1  -12    1    7 o  163.897   3.8757  352.126   16.589  384.164   31.061  339.341   19.622  170.451   6.9778  160.753   4.6740 9.698196 8.398553 
1 1 1  -12    1    8 o  172.938   3.3283  391.694   15.032  400.520   21.453  383.182   21.069  174.615   4.7044  170.790   4.7236 3.825531 6.666673 
1 1 1  -12    1    9 o  105.291   3.0014  145.130   8.2531  148.236   11.803  142.160   11.545  106.275   4.2527  104.075   4.2475 2.200417 6.010560 
1 1 1  -12    1   10 o   20.608   5.9572   5.7236   3.3872   10.590   4.9695   1.5012   4.6290   27.740   6.8907   16.695   6.7838 11.04414 9.669647 
1 1 1  -12    1   11 o  165.712   3.2653  359.803   14.131  356.802   19.846  362.888   20.125  164.739   4.6129  166.132   4.6387 -1.392654 6.541899 
1 1 1  -12    1   12 o  100.960   3.0261  133.511   7.9787  123.869   10.826  144.973   11.804   97.096   4.2695  105.037   4.3033 -7.940895 6.061927 
1 1 1  -12    1   13 o   95.958   3.0779  120.641   7.7130  117.919   10.657  123.635   11.177   94.715   4.3086   96.968   4.4137 -2.252914 6.168008 
1 1 1  -12    1   14 o   82.177   3.1321   88.507   6.7217   88.336   9.3639   88.688   9.6547   81.835   4.3976   81.973   4.5275 -0.1383896 6.311709 
1 1 1  -12    1   15 o   31.536   4.8927   13.413   3.8989   12.178   5.4953   14.665   5.5325   29.649   7.1748   32.640   6.7147 -2.990593 9.826685 
1 1 1  -12    1   16 o   63.811   3.4688   53.618   5.7587   48.642   8.0433   58.852   8.2488   60.456   5.1433   66.621   4.7728 -6.164494 7.016634 
1 1 1  -12    1   17 o   19.253   6.4444   4.6780   3.8124   3.1927   5.5420   6.0124   5.2527   19.374   7.5679   22.014   7.5626 -2.639200 10.69887 
1 1 1  -12    1   18 o  120.286   4.4497  191.173   13.978   0.0000   0.0000  191.173   13.978  ?   ?   120.286   4.4497 0.000000 4.449742 
1 1 1  -12    1   19 o   95.102   3.2073  118.963   7.9656  124.557   11.662  114.070   10.906   96.938   4.6065   92.799   4.5003 4.139038 6.439956 
1 1 1  -12    1   20 o  118.337   3.1979  184.543   9.8828  185.368   14.329  183.794   13.648  118.001   4.6499  117.597   4.4441 0.4046173 6.432124 
1 1 1  -12    1   21 o   20.938   6.4412   6.0402   3.8656   11.962   5.8878   1.5532   5.1249   28.785   7.6874   17.086   7.0613 11.69893 10.43830 
1 1 1  -12    1   22 o   45.520   6.2795   28.980   7.2660   28.980   7.2660   0.0000   0.0000   45.520   6.2795  ?   ?  0.000000 6.279459 
1 1 1  -12    1   23 o   47.084   3.7200   29.792   4.5369   30.851   6.9964   29.024   5.9599   46.988   5.8265   45.930   5.0523 1.058353 7.711946 
1 1 1  -12    1   24 o   21.057   6.0133   6.4085   3.4708   3.8306   5.5373   8.0766   4.4543   19.104   7.5336   23.415   6.8496 -4.311266 10.18201 
1 1 1  -12    1   25 o   44.045   3.2203   26.120   3.6785   27.011   6.4489   25.691   4.4786   43.369   5.8426   43.328   4.0033 0.4079437E-01 7.082544 
1 1 1  -12    1   26 o   15.047   5.0794   3.0566   2.3686   6.0353   4.6592   2.0186   2.7505   20.405   7.1162   13.864   5.3547 6.540819 8.905797 
1 1 1  -12    1   27 o   34.471   3.6058   16.385   3.1980   13.396   4.7047   18.953   4.3601   29.604   6.2800   36.468   4.6867 -6.864271 7.835983 
1 1 1  -12    1   28 o   24.801   8.4023   10.723   6.4814   10.723   6.4814   0.0000   0.0000   24.801   8.4023  ?   ?  0.000000 8.402267 
1 1 1  -12    2    1 o  118.145   3.1549  182.662   9.7341  174.973   13.441  191.142   14.116  115.506   4.4560  120.723   4.4773 -5.216629 6.316803 
1 1 1  -12    2    2 o  132.086   3.1698  228.324   10.934  236.915   15.742  220.317   15.198  134.398   4.4852  129.604   4.4904 4.794250 6.346713 
1 1 1  -12    2    3 o   42.914   4.0837   24.354   4.5214   24.934   6.4282   23.786   6.3607   43.145   5.8566   42.105   5.9505 1.039623 8.349092 
1 1 1  -12    2    4 o  239.927   3.8876  754.349   24.359  744.742   34.017  764.460   34.897  237.979   5.4734  241.087   5.5427 -3.108261 7.789756 
1 1 1  -12    2    5 o  159.352   3.3026  332.465   13.744  319.566   18.895  346.956   20.028  156.026   4.6373  162.560   4.7176 -6.534042 6.615150 
1 1 1  -12    2    6 o  241.583   3.8916  765.055   24.552  755.395   34.266  775.245   35.196  239.595   5.4764  242.696   5.5531 -3.101273 7.799232 
1 1 1  -12    2    7 o  147.337   4.5612  285.045   17.550  285.045   17.550   0.0000   0.0000  147.337   4.5612  ?   ?  0.000000 4.561168 
1 1 1  -12    2    8 o  139.281   3.1801  254.027   11.567  238.264   15.726  272.605   17.074  134.704   4.4705  144.072   4.5378 -9.368561 6.370048 
1 1 1  -12    2    9 o   84.786   3.1330   94.141   6.9372   93.329   9.7904   94.961   9.8312   84.176   4.4697   84.915   4.4488 -0.7384949 6.306308 
1 1 1  -12    2   10 o   22.727   6.2261   7.0438   3.8045   7.2451   5.3515   6.8380   5.4098   23.638   7.6209   23.198   7.6738 0.4402599 10.81502 
1 1 1  -12    2   11 o  124.398   3.0769  202.705   9.9959  194.279   13.812  211.971   14.484  121.594   4.3497  127.007   4.3669 -5.412811 6.163636 
1 1 1  -12    2   12 o   68.851   3.2883   62.135   5.9126   65.028   8.3407   59.212   8.3826   70.165   4.5770   66.895   4.8308 3.269043 6.654730 
1 1 1  -12    2   13 o   94.353   3.1059  116.663   7.6532  117.586   10.713  115.701   10.936   94.565   4.3381   93.784   4.4653 0.7807007 6.225633 
1 1 1  -12    2   14 o  118.107   3.1243  182.848   9.6367  185.371   13.646  180.339   13.611  118.693   4.4023  117.061   4.4522 1.632164 6.261193 
1 1 1  -12    2   15 o   58.724   3.6434   45.461   5.5599   41.768   7.8129   49.249   7.9139   55.951   5.4147   60.881   5.0224 -4.929630 7.385332 
1 1 1  -12    2   16 o   62.979   5.1878   52.816   8.4565   52.816   8.4565   0.0000   0.0000   62.979   5.1878  ?   ?  0.000000 5.187813 
1 1 1  -12    2   17 o   81.901   3.2817   88.107   7.0192   94.411   10.017   82.026   9.8387   84.431   4.5599   78.616   4.8154 5.814911 6.631818 
1 1 1  -12    2   18 o   94.821   3.2422  118.200   8.0287  116.388   11.529  119.906   11.187   93.621   4.7309   95.206   4.4994 -1.584732 6.528894 
1 1 1  -12    2   19 o   48.361   4.2607   31.200   5.3261   34.743   7.7461   28.024   7.3353   50.559   5.9827   45.210   6.3910 5.348843 8.754245 
1 1 1  -12    2   20 o   59.597   3.8285   47.245   5.9271   42.611   8.3084   52.048   8.4580   55.930   5.7712   62.071   5.2675 -6.141090 7.813682 
1 1 1  -12    2   21 o   63.585   3.7329   53.887   6.1714   47.829   8.9447   59.391   8.5257   59.005   5.8832   66.260   4.9631 -7.255581 7.697023 
1 1 1  -12    2   22 o   33.217   5.3058   15.336   4.4477   12.642   6.8497   17.300   5.8483   29.148   8.4847   34.765   6.6844 -5.617393 10.80142 
1 1 1  -12    2   23 o   35.015   4.9378   17.002   4.3900   11.668   6.5628   21.322   5.9058   27.795   8.3606   38.775   6.0279 -10.98064 10.30709 
1 1 1  -12    2   24 o   45.969   3.1859   28.351   3.8010   25.782   6.6482   29.599   4.6328   42.303   6.2020   46.699   3.8326 -4.396358 7.290650 
1 1 1  -12    2   25 o   24.039   4.7396   8.2409   2.8697   11.897   5.6256   6.9549   3.3364   27.588   7.5765   21.717   5.7807 5.870983 9.529891 
1 1 1  -12    2   26 o   12.991   5.0708   1.6812   2.4867  -0.9745   4.3682   2.9546   3.0247   13.390   6.0102   15.398   5.6881 -2.007966 8.275124 
1 1 1  -12    2   27 o   17.533   5.5244   4.5389   2.8245   5.8260   4.3857   3.6267   3.6920   19.648   6.9012   16.640   6.2571 3.008127 9.315475 
1 1 1  -12    2   28 o   27.824   6.8149   12.501   4.9127   12.501   4.9127   0.0000   0.0000   27.824   6.8149  ?   ?  0.000000 6.814874 
1 1 1  -12    3    1 o   61.866   3.4652   50.272   5.5759   52.052   7.9603   48.557   7.8128   62.775   4.8943   60.605   4.9804 2.170284 6.982768 
1 1 1  -12    3    2 o   61.488   3.4812   49.667   5.5671   44.568   7.5276   55.823   8.2710   58.037   5.0159   65.017   4.9073 -6.980423 7.017200 
1 1 1  -12    3    3 o  145.253   3.2491  276.201   12.325  270.331   17.156  282.461   17.718  143.520   4.5772  146.698   4.6248 -3.177078 6.506910 
1 1 1  -12    3    4 o  189.321   3.4916  469.451   17.263  460.137   24.052  479.346   24.792  187.151   4.9212  191.006   4.9702 -3.854965 6.994365 
1 1 1  -12    3    5 o   80.134   3.2166   84.075   6.7314   79.715   9.3733   88.718   9.6729   77.779   4.6357   82.085   4.5298 -4.305588 6.481406 
1 1 1  -12    3    6 o   50.341   3.8718   33.419   5.0511   33.830   6.9975   32.972   7.2987   50.420   5.3981   49.710   5.7269 0.7101288 7.870041 
1 1 1  -12    3    7 f  129.254   3.1845  218.772   10.749  223.227   15.228  214.347   15.175  130.382   4.4724  127.750   4.5486 2.631950 6.379043 
1 1 1  -12    3    8 o   26.124   7.3749   9.2972   5.2517   0.0000   0.0000   9.2972   5.2517  ?   ?    26.124   7.3749 0.000000 7.374906 
1 1 1  -12    3    9 o   80.808   3.2070   85.543   6.7678   74.901   9.1545   98.368   10.050   75.336   4.6762   86.410   4.4690 -11.07384 6.468231 
1 1 1  -12    3   10 o   30.654   5.3122   12.732   4.0986   14.790   5.8606   10.762   5.7339   32.776   7.0558   27.985   7.6341 4.790831 10.39534 
1 1 1  -12    3   11 o  132.719   3.1780  230.821   11.015  240.034   15.864  222.244   15.307  135.102   4.4962  129.996   4.5087 5.105591 6.367474 
1 1 1  -12    3   12 o   69.303   3.3781   62.980   6.1140   58.830   8.3643   67.742   8.9594   66.663   4.8375   71.562   4.8222 -4.898842 6.830391 
1 1 1  -12    3   13 o  102.560   3.2451  137.913   8.6915  131.888   11.966  144.642   12.646  100.092   4.5778  104.812   4.6199 -4.720306 6.503821 
1 1 1  -12    3   14 o   50.522   4.1138   33.783   5.3806   27.007   7.3225   41.734   7.9326   44.652   6.4677   55.922   5.5031 -11.26949 8.492064 
1 1 1  -12    3   15 o   75.620   3.4701   75.088   6.8528   86.692   10.119   65.258   9.3135   80.906   4.8109   70.086   5.1240 10.82086 7.028531 
1 1 1  -12    3   16 o   81.830   3.4319   87.983   7.3340   83.579   10.315   92.486   10.429   79.326   5.0051   83.515   4.8020 -4.189438 6.936166 
1 1 1  -12    3   17 o   76.484   3.5154   76.948   7.0216   79.281   10.231   74.871   9.6542   77.161   5.1060   75.018   4.9558 2.143463 7.115596 
1 1 1  -12    3   18 o   54.115   6.1135   39.701   8.4883   39.701   8.4883   0.0000   0.0000   54.115   6.1135  ?   ?  0.000000 6.113540 
1 1 1  -12    3   19 o   24.680   6.9437   8.5303   4.6637   10.520   7.0670   6.9954   6.2073   27.518   8.7457   23.483   8.2124 4.034662 11.99714 
1 1 1  -12    3   20 o   67.341   3.6486   60.276   6.3925   53.403   9.1533   66.820   8.9314   62.595   5.6607   70.431   4.8860 -7.836464 7.477760 
1 1 1  -12    3   21 o   37.801   4.9783   19.590   4.7950   16.354   7.2258   22.136   6.4097   33.219   8.3412   39.647   6.4092 -6.428448 10.51926 
1 1 1  -12    3   22 o   18.150   6.5282   4.0775   3.9460  -4.5010   6.1041   10.236   5.1720   14.396   6.6975   26.413   7.2691 -12.01775 9.884089 
1 1 1  -12    3   23 o   40.011   4.6173   22.062   4.7360   21.751   7.3323   22.285   6.2036   38.107   7.6339   39.405   6.2360 -1.297592 9.857139 
1 1 1  -12    3   24 o   43.941   3.3307   26.043   3.7936   26.673   6.5722   25.728   4.6457   42.998   6.0177   43.292   4.1604 -0.2937965 7.315834 
1 1 1  -12    3   25 o   50.796   3.2552   34.871   4.2954   23.649   6.6431   42.933   5.6308   39.719   6.6386   55.999   3.8741 -16.27986 7.686343 
1 1 1  -12    3   26 o   11.064   4.7682   0.1302   2.5017  -3.2267   4.0090   2.2711   3.2016   11.339   5.3246   14.628   5.7412 -3.288973 7.830220 
1 1 1  -12    3   27 o   40.852   3.6110   23.122   3.8128   15.002   5.2508   32.179   5.5455   30.716   6.7317   47.498   4.5254 -16.78218 8.111376 
1 1 1  -12    3   28 o   28.303   4.8830   11.813   3.4788   5.5675   5.0497   17.455   4.7993   19.213   7.2962   33.949   5.6092 -14.73539 9.203106 
1 1 1  -12    4    1 o  122.065   3.2339  195.068   10.309  194.092   14.513  196.063   14.646  121.601   4.5701  122.214   4.5889 -0.6132965 6.476398 
1 1 1  -12    4    2 o   96.719   3.2130  122.468   8.1154  125.250   11.522  119.730   11.432   97.686   4.5166   95.502   4.5837 2.184196 6.435094 
1 1 1  -12    4    3 o   71.727   4.8333   67.887   9.0009   67.887   9.0009   0.0000   0.0000   71.727   4.8333  ?   ?  0.000000 4.833336 
1 1 1  -12    4    4 o   96.006   3.1432  120.673   7.8807  122.460   11.109  118.862   11.181   96.591   4.4040   95.151   4.4996 1.440140 6.296210 
1 1 1  -12    4    5 o  101.185   3.1542  134.056   8.3348  125.571   11.429  143.694   12.181   97.794   4.4752  104.616   4.4586 -6.821381 6.317108 
1 1 1  -12    4    6 o  176.890   3.4518  409.969   15.945  405.111   22.311  415.040   22.798  175.544   4.8667  177.670   4.9134 -2.126678 6.915662 
1 1 1  -12    4    7 o   41.101   4.3527   22.427   4.6009   22.476   6.6381   22.382   6.3827   40.756   6.4516   40.721   6.1974 0.3461456E-01 8.946000 
1 1 1  -12    4    8 o  130.595   4.5854  224.183   15.638  224.183   15.638   0.0000   0.0000  130.595   4.5854  ?   ?  0.000000 4.585371 
1 1 1  -12    4    9 o   87.677   3.2327  100.729   7.4018   95.240   10.423  106.312   10.513   84.959   4.7163   89.930   4.4764 -4.970718 6.502439 
1 1 1  -12    4   10 o   76.809   4.8252   77.965   9.6297   0.0000   0.0000   77.965   9.6297  ?   ?    76.809   4.8252 0.000000 4.825242 
1 1 1  -12    4   11 o   62.770   3.6089   51.865   5.8911   48.817   8.0540   55.372   8.6393   60.638   5.1342   64.601   5.1640 -3.962830 7.281949 
1 1 1  -12    4   12 o  126.688   3.2314  210.427   10.691  203.195   14.830  218.250   15.426  124.241   4.5708  128.757   4.5876 -4.516525 6.475974 
1 1 1  -12    4   13 o   88.137   3.2918  101.888   7.5767   96.604   10.446  107.755   11.006   85.498   4.6965   90.315   4.6824 -4.816689 6.631908 
1 1 1  -12    4   14 o   72.962   3.6218   69.925   6.9010   76.755   9.8174   63.254   9.7028   76.088   4.9679   68.935   5.4337 7.152817 7.362411 
1 1 1  -12    4   15 o   72.902   3.6867   70.054   6.9960   75.181   9.9161   64.973   9.8718   75.221   5.0776   69.807   5.4585 5.413887 7.455054 
1 1 1  -12    4   16 o   44.970   4.5740   26.988   5.2970   29.803   7.9217   24.711   7.1239   46.748   6.6785   42.504   6.6347 4.244781 9.413952 
1 1 1  -12    4   17 o   28.084   6.8528   11.030   4.9817   10.871   7.5558   11.151   6.6257   28.247   9.0501   28.295   8.3757 -0.4807281E-01 12.33112 
1 1 1  -12    4   18 o   19.218   6.9323   4.2938   4.4531   4.6540   6.6886   4.0071   5.9682   21.704   8.3594   20.429   7.8885 1.274681 11.49381 
1 1 1  -12    4   19 o   14.898   6.3576   0.2037   4.3682   0.5143   6.7787  -0.0169   5.7125   18.478   7.9035   16.722   7.2059 1.755644 10.69533 
1 1 1  -12    4   20 o   60.804   3.8864   49.395   6.1390   51.774   9.3115   47.566   8.1649   61.384   5.8806   59.070   5.3509 2.314461 7.950696 
1 1 1  -12    4   21 o   84.100   3.5611   94.149   7.8213   83.751   11.141  104.254   10.983   78.133   5.4950   87.691   4.8141 -9.558815 7.305570 
1 1 1  -12    4   22 o   44.001   4.6312   26.531   5.2418   25.028   7.7508   27.798   7.1158   41.248   7.4704   44.180   6.3500 -2.931713 9.804505 
1 1 1  -12    4   23 o   26.345   6.2848   10.228   4.2635   5.5610   6.4060   13.940   5.7125   21.200   8.1765   30.341   7.2985 -9.140980 10.96008 
1 1 1  -12    4   24 o   33.876   3.8525   15.768   3.3476   14.904   5.6827   16.227   4.1427   31.180   7.1335   33.920   4.8115 -2.740328 8.604444 
1 1 1  -12    4   25 o   40.720   3.5839   22.692   3.7724   21.325   6.1856   23.501   4.7600   37.581   6.5402   40.900   4.5327 -3.318977 7.957346 
1 1 1  -12    4   26 o   33.877   5.4440   16.977   4.6532   13.185   5.4805   26.771   8.8078   28.426   7.3340   39.323   8.7970 -10.89719 11.45311 
1 1 1  -12    5    1 o   98.299   4.6138  126.897   11.844  126.897   11.844   0.0000   0.0000   98.299   4.6138  ?   ?  0.000000 4.613758 
1 1 1  -12    5    2 o   53.553   3.9103   37.803   5.4309   51.743   8.1721   26.777   7.2681   62.533   5.0472   44.592   6.4269 17.94151 8.171804 
1 1 1  -12    5    3 o   55.119   3.7626   40.010   5.3836   47.009   7.9411   34.057   7.3235   59.563   5.1560   50.541   5.6450 9.021950 7.645319 
1 1 1  -12    5    4 o  200.434   3.6262  526.548   18.981  529.003   26.949  524.131   26.739  200.521   5.1462  199.600   5.1297 0.9206696 7.266160 
1 1 1  -12    5    5 o   94.415   3.2662  116.764   8.0534  114.586   11.321  118.995   11.459   93.381   4.6423   95.165   4.6107 -1.783714 6.542886 
1 1 1  -12    5    6 o  114.161   3.2067  170.713   9.5602  179.526   13.916  162.836   13.156  116.883   4.5591  111.323   4.5254 5.560608 6.423704 
1 1 1  -12    5    7 o   39.481   4.4954   20.746   4.5524   19.458   6.4739   22.007   6.4028   37.765   6.8150   40.336   6.2829 -2.571400 9.269276 
1 1 1  -12    5    8 o  292.691   4.4289  1126.12   33.853  1136.54   48.198  1115.97   47.560  293.047   6.2979  290.401   6.2712 2.646484 8.887728 
1 1 1  -12    5    9 o  173.722   3.4627  395.754   15.709  403.194   22.456  388.623   21.985  174.971   4.9144  171.784   4.9005 3.186401 6.940188 
1 1 1  -12    5   10 o   32.010   5.4275   13.889   4.3751   15.355   6.4630   12.650   5.9441   33.294   7.6005   30.222   7.5525 3.071651 10.71483 
1 1 1  -12    5   11 o   89.052   3.3801  104.015   7.8608  103.507   11.017  104.541   11.220   88.512   4.7839   88.940   4.8488 -0.4280090 6.811460 
1 1 1  -12    5   12 o  131.469   3.2947  226.705   11.312  217.486   15.716  236.614   16.294  128.474   4.6842  134.012   4.6557 -5.537933 6.604346 
1 1 1  -12    5   13 o   30.083   6.1192   12.434   4.6438   12.403   6.8043   12.462   6.3535   29.915   8.3769   29.943   7.9803 -0.2789688E-01 11.56970 
1 1 1  -12    5   14 o   78.312   3.6070   80.601   7.3768   71.932   10.201   90.103   10.680   73.510   5.3505   82.413   4.9858 -8.902161 7.313398 
1 1 1  -12    5   15 o  124.419   3.3872  203.443   11.006  198.557   15.555  208.340   15.574  122.499   4.8624  125.518   4.7513 -3.019073 6.798357 
1 1 1  -12    5   16 o   26.781   7.1897   10.006   5.1340   19.994   8.2125   3.5980   6.5778   37.569   8.5613   20.808   8.2093 16.76094 11.86122 
1 1 1  -12    5   17 o   29.053   6.7936   11.836   5.0624   12.791   7.8741   11.163   6.6094   30.155   9.1776   28.228   8.3676 1.926626 12.41951 
1 1 1  -12    5   18 o   85.864   3.6709   97.479   8.2315   98.646   12.154   96.489   11.188   85.575   5.4671   84.810   5.0747 0.7650375 7.459349 
1 1 1  -12    5   19 o   77.714   3.7323   80.176   7.5748   87.019   11.358   74.693   10.166   80.051   5.4655   74.237   5.2780 5.813431 7.597974 
1 1 1  -12    5   24 o   41.460   3.7165   23.557   3.9812   17.335   6.9358   26.614   4.8620   32.696   8.1513   43.741   4.3125 -11.04488 9.221734 
1 1 1  -12    5   25 o   23.836   5.3707   8.4477   3.2630   7.5303   5.3016   9.0071   4.1401   21.901   7.5936   24.077   6.4532 -2.176054 9.965221 
1 1 1  -12    5   26 o   15.986   5.6239   3.6086   2.9131   0.1706   4.4353   6.2169   3.8632   14.010   6.1857   19.926   6.4796 -5.916359 8.958121 
1 1 1  -12    5   27 o   32.710   4.4360   15.462   3.6916   8.3866   5.0457   23.612   5.4152   22.246   7.4136   39.701   5.3601 -17.45487 9.148312 
1 1 1  -12    6    6 o  107.619   3.3330  151.797   9.3673  160.688   13.734  144.064   12.809  110.512   4.7589  104.651   4.6867 5.860756 6.679239 
1 1 1  -12    6    7 o   61.960   3.6679   50.539   5.9086   47.960   8.3305   53.150   8.3817   60.071   5.3667   63.310   5.1131 -3.239281 7.412574 
1 1 1  -12    6    8 o  102.473   3.2741  137.650   8.7618  142.184   12.594  133.396   12.198  103.943   4.6395  100.679   4.6392 3.263428 6.561057 
1 1 1  -12    6    9 o   50.255   5.9649   33.874   7.6757   0.0000   0.0000   33.874   7.6757  ?   ?    50.255   5.9649 0.000000 5.964933 
1 1 1  -12    6   10 o   96.363   3.4917  121.841   8.7869  117.028   12.270  126.908   12.590   94.070   5.0125   97.990   4.9355 -3.919792 7.034529 
1 1 1  -12    6   18 o   38.817   5.7971   20.808   5.6966   17.406   8.6830   23.379   7.5482   34.247   9.4160   40.557   7.3992 -6.310539 11.97533 
1 1 1  -12    6   19 o   19.705   7.0638   4.8173   4.6164   17.220   7.7332  -2.0497   5.7542   33.969   8.6840   15.305   6.8818 18.66392 11.08016 
1 1 1  -12    6   20 o   18.603   7.0017   3.9385   4.6252   5.0934   7.0971   3.0858   6.0981   21.773   8.5472   19.249   7.7986 2.524378 11.57036 
1 1 1  -12    6   21 o   40.942   5.0846   23.297   5.3195   27.071   8.1366   20.480   7.0300   42.738   7.5671   37.081   7.5168 5.656361 10.66595 
1 1 1  -12    6   22 o   59.085   3.9720   47.528   6.0932   44.206   9.1822   50.142   8.1448   55.145   6.5009   59.787   5.2705 -4.641773 8.368995 
1 1 1  -12    6   23 o   70.434   3.1581   66.662   5.8090   46.601   8.5320   83.998   7.9311   56.776   5.8374   78.511   3.8682 -21.73468 7.002739 
1 1 1  -12    6   24 o   32.990   7.2810   17.190   6.1049   17.190   6.1049   0.0000   0.0000   32.990   7.2810  ?   ?  0.000000 7.280978 
1 1 1  -12    6   25 o   36.865   3.9247   19.033   3.7203   13.069   5.2618   24.995   5.2608   28.337   7.1193   41.513   4.9502 -13.17592 8.671185 
1 1 1  -12    6   26 o   22.031   5.7100   7.5620   3.3122   6.1228   4.9234   8.7519   4.4767   19.688   7.2603   22.981   6.9035 -3.292704 10.01850 
1 1 1  -12    7    1 o   17.862   6.5832   3.3477   4.0472   3.2647   5.8313   3.4248   5.6216   19.896   7.7654   19.801   7.6532 0.9531403E-01 10.90286 
1 1 1  -12    7    2 o  129.328   3.3294  219.175   11.245  210.731   15.668  228.144   16.148  126.583   4.7397  131.718   4.6945 -5.134804 6.671052 
1 1 1  -12    7    3 o  174.916   3.5392  401.154   16.167  397.690   22.753  404.686   22.976  173.801   5.0129  175.321   5.0182 -1.520645 7.093058 
1 1 1  -12    7    4 o  128.803   3.8615  217.730   12.989  210.056   20.802  222.633   16.629  125.818   6.3514  130.046   4.8964 -4.227608 8.019684 
1 1 1  -12    7    9 o  108.852   4.9273  156.257   14.007  156.257   14.007   0.0000   0.0000  108.852   4.9273  ?   ?  0.000000 4.927341 
1 1 1  -12    7   10 o   61.987   3.9202   50.702   6.3133   49.324   8.9059   52.094   8.9509   60.786   5.6758   62.516   5.5400 -1.729122 7.931366 
1 1 1  -12    7   11 o  110.831   3.4027  161.248   9.8486  150.685   13.685  172.595   14.184  106.836   4.9051  114.378   4.7486 -7.542793 6.827096 
1 1 1  -12    7   12 o  172.170   3.5968  389.602   16.172  404.339   23.622  376.600   22.187  174.787   5.1751  168.746   5.0348 6.041351 7.220123 
1 1 1  -12    7   13 o   68.709   3.9445   62.390   7.0481   58.570   10.146   65.953   9.7986   66.061   5.9445   70.297   5.3783 -4.235954 8.016423 
1 1 1  -12    7   14 o   98.654   3.6185  128.127   9.3227  124.670   13.404  131.367   12.975   96.718   5.3272   99.403   5.0145 -2.684792 7.316017 
1 1 1  -12    7   15 o   38.662   5.9814   20.454   5.8442   13.356   8.5858   26.583   7.9777   30.870   9.6165   43.783   7.2294 -12.91275 12.03085 
1 1 1  -12    7   16 f  133.870   3.5745  236.584   12.497  230.295   17.791  242.708   17.556  131.290   5.1890  134.901   4.9834 -3.610748 7.194455 
1 1 1  -12    7   17 o   58.862   4.4067   46.431   6.7249   41.217   9.9912   50.749   9.0929   54.279   7.2281   61.010   5.7758 -6.730625 9.252327 
1 1 1  -12    7   18 o   59.466   4.2918   47.546   6.6202   43.056   9.6891   51.478   9.0666   55.362   6.8475   61.212   5.7387 -5.849716 8.934286 
1 1 1  -12    7   19 o   15.024   6.5203  -0.1323   4.7447  -4.7822   7.7194   2.6911   6.0152   16.440   7.6081   18.864   7.7067 -2.424343 10.82942 
1 1 1  -12    7   20 o   55.020   4.2938   41.139   6.1208   32.820   9.1366   47.911   8.2442   47.137   7.6871   58.732   5.4367 -11.59417 9.415344 
1 1 1  -12    7   21 f   37.432   5.6918   20.026   5.3888   30.604   8.7354   13.528   6.8469   44.971   7.7158   29.273   8.4720 15.69792 11.45898 
1 1 1  -12    7   22 o   18.171   6.4609   4.4833   3.8546  -0.9043   5.8843   8.5329   5.1015   15.608   6.9929   23.554   7.4248 -7.946223 10.19938 
1 1 1  -12    7   23 o   63.291   3.3147   54.332   5.4597   35.921   8.1711   69.181   7.3382   48.835   6.5741   70.864   3.9814 -22.02922 7.685694 
1 1 1  -12    7   24 o   13.947   5.4891   2.0497   2.9342  -2.5064   4.6308   5.1061   3.7928   12.655   5.8691   18.565   6.4236 -5.910219 8.701043 
1 1 1  -12    7   25 o   41.937   3.8493   24.696   4.1686   18.628   5.9313   30.619   5.8600   33.851   6.9424   45.687   4.9927 -11.83571 8.551262 
1 1 1  -12    7   26 o   28.438   5.1217   12.184   3.6638   11.327   5.3463   12.943   5.0308   25.436   7.5223   27.806   6.9476 -2.370104 10.23986 
1 1 1  -12    8    1 o   63.660   3.7526   53.358   6.2111   44.903   8.4568   63.260   9.1519   58.056   5.6494   69.109   5.1071 -11.05238 7.615634 
1 1 1  -12    8    2 f  144.176   3.3839  272.520   12.741  265.949   17.984  279.141   18.052  142.128   4.8453  145.634   4.7465 -3.506607 6.782828 
1 1 1  -12    8    3 o   57.127   3.8697   43.036   5.7391   41.627   8.2097   44.383   8.0261   55.856   5.7084   57.759   5.3830 -1.903114 7.846152 
1 1 1  -12    8    4 o   30.423   6.2551   12.696   4.8037   4.2110   6.4533   23.239   7.1939   21.394   8.2185   41.295   6.9151 -19.90126 10.74073 
1 1 1  -12    8    5 o   93.013   3.4324  113.474   8.3374  107.742   11.682  119.425   11.903   90.278   4.9742   95.098   4.8084 -4.820107 6.918311 
1 1 1  -12    8    6 o   76.409   3.5526   76.614   7.0889   86.520   10.190   67.322   9.8686   80.886   4.8461   71.211   5.3456 9.675751 7.215295 
1 1 1  -12    8    7 o  106.360   3.3841  148.402   9.3998  150.992   13.253  145.780   13.334  107.045   4.7407  105.158   4.8556 1.886993 6.786066 
1 1 1  -12    8    8 o   20.355   6.9387   5.1152   4.4203   6.1188   6.5658   4.2832   5.9780   23.224   8.4113   20.932   7.9410 2.292126 11.56764 
1 1 1  -12    8    9 o   30.092   6.3130   12.469   4.8028   12.224   6.8808   12.701   6.7070   29.730   8.4587   30.237   8.2598 -0.5066624 11.82262 
1 1 1  -12    8   10 o   75.699   4.2419   75.698   8.3520   73.188   13.863   77.128   10.464   73.599   7.3092   76.171   5.2933 -2.571480 9.024601 
1 1 1  -12    8   11 o   88.709   3.6694  103.481   8.5007   98.727   11.999  108.270   12.045   86.147   5.3600   90.298   5.1288 -4.150566 7.418515 
1 1 1  -12    8   12 o  167.826   3.6165  370.600   15.850  353.230   21.955  389.510   22.907  163.207   5.1511  171.401   5.1176 -8.193512 7.261085 
1 1 1  -12    8   13 o   21.154   7.3460   5.5108   4.9625  -2.5982   7.3362   12.351   6.7381   17.534   7.8355   29.666   8.3463 -12.13111 11.44795 
1 1 1  -12    8   14 o   18.935   7.2885   3.4002   5.0821   2.3296   8.2041   4.0668   6.4737   21.500   8.9140   21.030   8.1891 0.4702797 12.10462 
1 1 1  -12    8   15 f   60.217   4.5249   48.441   7.0637   47.268   10.553   49.393   9.5080   58.561   7.0413   60.254   6.1277 -1.693413 9.334255 
1 1 1  -12    8   16 o   34.879   6.6251   17.107   5.8140   7.3306   8.5890   25.376   7.8988   25.158   9.5247   42.343   7.4132 -17.18463 12.06964 
1 1 1  -12    8   17 o   43.664   5.2009   26.114   5.8139   22.890   8.9288   28.486   7.6605   39.180   8.9256   44.964   6.7308 -5.783234 11.17901 
1 1 1  -12    8   18 o   22.540   7.3229   7.1315   4.9347   5.4024   7.5309   8.4326   6.5325   22.392   8.7999   24.551   8.4338 -2.159023 12.18881 
1 1 1  -12    8   19 o   34.833   5.7710   17.189   5.0660   18.417   7.8199   16.301   6.6501   34.573   8.6752   32.908   7.8483 1.664795 11.69853 
1 1 1  -12    8   20 o   58.408   4.2849   46.625   6.4903   46.994   10.033   46.359   8.5107   56.696   6.9200   57.226   5.7738 -0.5293388 9.012394 
1 1 1  -12    8   21 o   28.482   5.9392   11.950   4.2746   17.933   7.0490   8.4705   5.3759   33.588   8.1247   23.516   7.6435 10.07274 11.15497 
1 1 1  -12    8   22 o   11.160   5.1511  -2.1080   3.5040  -0.5116   5.5638  -3.1574   4.5110   15.288   6.8283   12.250   5.7185 3.038940 8.906597 
1 1 1  -12    8   23 o   32.613   4.3271   15.066   3.5944   9.2570   5.3517   19.841   4.8516   23.777   7.6164   36.912   5.1752 -13.13505 9.208239 
1 1 1  -12    8   24 o   24.183   5.6898   9.0246   3.5334  -2.1024   4.7020   23.460   5.3556   12.839   5.9401   39.735   5.2927 -26.89667 7.955962 
1 1 1  -12    8   25 o   15.027   5.7763   2.9109   3.1891   3.3602   4.8085   2.5580   4.2612   16.738   6.8702   15.573   6.4377 1.165098 9.415122 
1 1 1  -12    9    1 o  121.663   3.3894  194.117   10.769  187.814   14.975  200.868   15.498  119.413   4.8019  123.492   4.8057 -4.079269 6.793575 
1 1 1  -12    9    2 o   40.503   5.0630   21.958   5.2385   22.693   7.5218   21.266   7.2998   40.680   7.3508   39.343   7.3758 1.336494 10.41326 
1 1 1  -12    9    3 o  101.301   3.4391  134.617   9.0982  125.510   12.495  144.895   13.274   97.459   4.9252  104.859   4.8474 -7.400887 6.910491 
1 1 1  -12    9    4 o  106.436   3.4223  148.622   9.5127  162.442   13.916  136.499   13.034  111.024   4.7995  101.752   4.9049 9.271454 6.862402 
1 1 1  -12    9    5 o   77.570   3.7037   79.014   7.5027   89.033   10.922   70.062   10.324   81.975   5.1278   72.602   5.4855 9.373314 7.508970 
1 1 1  -12    9    6 o   93.480   3.5035  114.704   8.5529  104.738   11.744  125.959   12.481   88.931   5.0778   97.593   4.9127 -8.661690 7.065346 
1 1 1  -12    9    7 o   66.319   3.8524   58.000   6.6433   54.814   9.3281   61.279   9.4634   64.104   5.6290   67.864   5.3839 -3.759109 7.789193 
1 1 1  -12    9    8 o   86.192   3.5722   97.584   8.0408   97.442   11.140   97.739   11.618   85.746   4.9964   85.822   5.2083 -0.7643127E-01 7.217341 
1 1 1  -12    9    9 o   92.069   3.6519  111.432   8.7807  103.003   12.287  120.228   12.552   88.021   5.3711   95.211   5.0666 -7.190002 7.383690 
1 1 1  -12    9   10 o  140.870   5.0799  262.817   18.688   0.0000   0.0000  262.817   18.688  ?   ?   140.870   5.0799 0.000000 5.079866 
1 1 1  -12    9   11 o   15.634   6.6935  -0.0312   4.8701  -7.2759   7.5662   5.0936   6.3636   15.647   7.3372   21.939   8.2215 -6.292019 11.01947 
1 1 1  -12    9   12 o   79.681   3.8927   83.738   8.1003   69.951   11.287   98.378   11.631   72.084   6.0520   85.878   5.2109 -13.79401 7.986252 
1 1 1  -12    9   13 o   70.537   4.2267   66.080   7.7501   61.884   11.004   70.210   10.917   67.557   6.3101   72.175   5.8422 -4.618698 8.599383 
1 1 1  -12    9   14 o   30.563   7.1563   13.227   5.6112   13.966   8.5497   12.667   7.4370   31.230   9.5746   29.810   8.8851 1.420464 13.06208 
1 1 1  -12    9   15 o   45.912   5.4711   28.778   6.4307   29.124   9.5546   28.491   8.6948   44.924   8.4543   44.765   7.7160 0.1588669 11.44604 
1 1 1  -12    9   16 o   42.156   5.4171   24.469   5.8258   17.632   8.7193   29.983   7.8301   34.133   9.4562   46.151   6.6919 -12.01827 11.58447 
1 1 1  -12    9   17 o   71.201   4.1063   68.189   7.6031   63.429   11.024   72.507   10.500   67.321   6.3450   72.546   5.5852 -5.224785 8.453020 
1 1 1  -12    9   18 o   58.898   4.1405   46.958   6.3281   56.078   9.9457   40.755   8.2027   63.129   6.1091   53.860   5.9299 9.269035 8.513854 
1 1 1  -12    9   19 o   59.497   4.2332   48.298   6.5346   53.506   10.224   44.701   8.4966   60.910   6.5292   56.129   5.8839 4.780762 8.789281 
1 1 1  -12    9   20 o   32.992   5.9072   15.898   4.9027   19.019   7.7630   13.827   6.3233   34.216   8.6755   29.512   8.0028 4.704481 11.80289 
1 1 1  -12    9   21 o   19.509   6.2564   5.6377   3.6103   8.2987   5.6287   3.7778   4.7059   23.009   7.8299   17.815   6.9696 5.193354 10.48249 
1 1 1  -12    9   22 o   15.137   5.5092   2.9836   2.8216   2.9423   5.2836   3.0001   3.3374   17.315   7.1641   15.616   5.9312 1.699221 9.300713 
1 1 1  -12    9   23 o   43.879   3.7756   26.889   4.2844   11.490   5.5311   49.991   6.7744   25.908   7.6482   59.245   4.4101 -33.33751 8.828545 
1 1 1  -12    9   24 o   18.469   6.1815   5.3739   3.5076   2.7577   4.8411   8.2655   5.0893   16.218   6.7956   21.874   7.4453 -5.656071 10.08032 
1 1 1  -12   10    1 o  141.203   3.4738  261.631   12.810  254.222   17.783  269.620   18.468  138.851   4.9042  142.982   4.9458 -4.131317 6.965040 
1 1 1  -12   10    2 o   86.295   3.6259   97.771   8.1713  101.299   11.626   94.327   11.487   87.458   5.1124   84.355   5.2405 3.103745 7.321144 
1 1 1  -12   10    3 o   48.641   4.7286   31.475   5.9307   25.980   8.1618   37.622   8.6327   43.523   7.4486   52.855   6.3834 -9.332218 9.809658 
1 1 1  -12   10    4 o   56.320   4.2916   41.989   6.2646   40.643   8.7107   43.431   9.0162   55.005   6.1703   56.882   6.1683 -1.877178 8.724747 
1 1 1  -12   10    5 o   64.740   4.0608   55.351   6.8310   57.231   9.9124   53.650   9.4267   65.445   5.8618   63.374   5.7587 2.070980 8.217267 
1 1 1  -12   10    6 o   89.272   3.6491  104.719   8.5074  100.070   11.890  109.596   12.178   86.820   5.2690   90.905   5.1507 -4.084946 7.368288 
1 1 1  -12   10    7 o  129.937   3.5098  221.830   11.910  219.298   16.854  224.356   16.832  128.781   5.0113  130.278   4.9475 -1.497223 7.042039 
1 1 1  -12   10    8 o  106.401   3.5738  148.854   9.9304  144.339   13.933  153.515   14.157  104.399   5.1105  107.689   5.0337 -3.290001 7.173298 
1 1 1  -12   10    9 o  122.955   3.6201  198.942   11.624  194.743   16.696  202.893   16.194  121.126   5.2780  123.733   5.0117 -2.607735 7.278359 
1 1 1  -12   10   10 o   84.981   5.5570   96.552   12.265   96.552   12.265   0.0000   0.0000   84.981   5.5570  ?   ?  0.000000 5.556971 
1 1 1  -12   10   11 o   51.768   4.9315   35.902   6.5865   35.449   9.9226   36.260   8.8064   50.523   7.7692   51.490   6.7085 -0.9664764 10.26471 
1 1 1  -12   10   12 o   82.987   3.9921   91.080   8.6518   89.603   12.487   92.443   11.999   81.506   5.9065   82.938   5.5721 -1.431450 8.120000 
1 1 1  -12   10   13 o   40.952   5.9147   23.032   6.1424   22.968   9.4806   23.079   8.0636   39.642   9.3154   40.258   7.9518 -0.6163063 12.24779 
1 1 1  -12   10   14 o   34.260   6.7705   16.615   5.8429   11.576   8.6821   20.787   7.8995   28.698   9.7246   37.831   8.2298 -9.133347 12.73961 
1 1 1  -12   10   15 o   35.786   6.3220   18.091   5.6923   13.249   8.4668   22.086   7.6895   29.863   9.5814   38.925   7.8356 -9.061666 12.37741 
1 1 1  -12   10   16 o   56.246   4.4879   42.918   6.5373   51.110   9.9928   36.789   8.6435   60.265   6.4495   50.922   6.6592 9.343040 9.270417 
1 1 1  -12   10   17 f   53.951   4.4961   39.715   6.2771   42.911   9.8788   37.550   8.1292   54.422   7.1216   51.500   6.1669 2.922314 9.420637 
1 1 1  -12   10   18 o   22.798   7.2111   7.6727   4.8089   9.7674   7.8013   6.3890   6.1072   25.546   9.1800   21.807   8.0773 3.738934 12.22765 
1 1 1  -12   10   19 o   59.156   4.3223   48.256   6.6313   46.374   10.066   49.698   8.8142   55.610   7.0929   58.812   5.8150 -3.201801 9.171854 
1 1 1  -12   10   20 o   28.723   5.6717   12.195   4.1034   13.847   6.2218   10.924   5.4589   29.149   7.9525   26.114   7.5667 3.035460 10.97708 
1 1 1  -12   10   21 o   23.671   6.3166   8.6934   3.9773   3.1865   5.6474   14.113   5.6023   17.818   7.3921   29.584   7.2967 -11.76694 10.38681 
1 1 1  -12   10   22 o   12.527   5.2614   0.9517   2.9129   0.7729   4.6322   1.0686   3.7463   14.658   6.4008   13.816   5.8916 0.8421230 8.699482 
1 1 1  -12   10   23 o   9.4029   4.4652  -2.8802   2.9681   3.7145   4.6183  -7.5210   3.8742   16.904   6.8084   8.9914   4.4493 7.912474 8.133272 
1 1 1  -12   10   24 o   36.894   4.3745   19.845   4.1328   11.704   5.5525   29.959   6.1884   25.351   7.7048   44.177   5.4818 -18.82514 9.455890 
1 1 1  -12   11    1 o   76.872   3.7071   77.641   7.4422   84.150   10.911   71.980   10.177   79.610   5.2783   73.589   5.3315 6.020493 7.502350 
1 1 1  -12   11    2 o   84.382   3.6848   93.559   8.1200   98.077   11.631   89.263   11.341   85.978   5.2046   81.978   5.3264 3.999588 7.447010 
1 1 1  -12   11    3 o   15.191   6.5485  -0.3509   4.7214  -1.3777   7.0017   0.5053   6.3938   17.876   7.8360   18.290   7.7442 -0.4137936 11.01705 
1 1 1  -12   11    4 f   17.803   6.9630   2.6233   4.6961   5.0181   6.9190   0.5778   6.3946   22.469   8.5387   18.331   7.7522 4.138382 11.53283 
1 1 1  -12   11    5 o   58.704   4.3217   45.676   6.5789   58.936   9.7503   34.595   8.9137   66.396   5.6778   50.402   6.9575 15.99394 8.980198 
1 1 1  -12   11    6 o   91.169   3.7494  109.380   8.9270  114.207   12.941  104.998   12.330   92.633   5.3726   88.818   5.3406 3.815247 7.575444 
1 1 1  -12   11    7 o  166.555   3.7009  365.195   16.098  399.820   24.262  337.964   21.516  173.503   5.3545  159.613   5.1617 13.88972 7.437333 
1 1 1  -12   11    8 o   55.426   4.6598   40.946   6.6824   28.904   9.5191   52.647   9.3830   45.419   8.3324   62.573   5.8082 -17.15326 10.15694 
1 1 1  -12   11    9 o   49.218   5.0426   32.502   6.3899   36.836   9.8393   29.340   8.4031   51.643   7.5160   46.090   7.2183 5.553646 10.42086 
1 1 1  -12   11   10 o   14.634   6.5529  -2.0055   5.1596  -0.3976   8.4156  -2.9740   6.5312   20.015   8.6850   16.146   7.2889 3.869186 11.33837 
1 1 1  -12   11   11 o   79.422   4.5830   84.136   9.4655   80.511   16.421   85.940   11.583   75.828   8.4355   79.868   5.5887 -4.039536 10.11885 
1 1 1  -12   11   12 o   46.863   5.4889   29.920   6.5903   23.601   9.7984   35.140   8.9057   39.986   9.5202   50.237   6.9764 -10.25101 11.80274 
1 1 1  -12   11   13 f   13.611   6.2554  -3.2768   5.0907  -8.6646   7.7923   0.7348   6.7239   15.137   7.2018   18.429   7.8769 -3.292160 10.67288 
1 1 1  -12   11   14 o   56.643   4.5406   43.424   6.6602   60.418   10.740   32.806   8.4895   65.849   6.3233   48.034   6.9712 17.81444 9.411846 
1 1 1  -12   11   15 o   23.628   7.5881   8.0139   5.3094   10.180   8.6101   6.6850   6.7443   26.739   9.6402   22.849   8.4832 3.890121 12.84130 
1 1 1  -12   11   16 o   15.496   6.6071   0.6992   4.7102   0.1321   7.2569   1.1121   6.1918   18.205   7.9790   17.656   7.5529 0.5488491 10.98684 
1 1 1  -12   11   17 o   34.694   6.2339   17.535   5.4405   20.672   8.9151   15.674   6.8676   35.552   9.4427   31.627   8.2342 3.924894 12.52862 
1 1 1  -12   11   18 o   20.166   7.1950   5.7410   4.7841   3.9592   7.6411   6.8898   6.1355   20.418   8.5453   21.923   8.1009 -1.505001 11.77482 
1 1 1  -12   11   19 o   56.219   3.8154   43.422   5.5684   35.417   7.9093   51.289   7.8410   48.667   6.3765   60.036   5.0479 -11.36871 8.132715 
1 1 1  -12   11   20 o   13.461   5.6725   1.0273   3.4040   8.5772   5.2462  -4.4623   4.4735   22.995   7.5545   11.418   5.4389 11.57733 9.308720 
1 1 1  -12   11   21 o   43.262   3.9395   26.299   4.4020   14.929   6.0961   38.687   6.3631   29.476   7.7986   51.717   4.7649 -22.24096 9.139062 
1 1 1  -12   11   22 o   20.059   6.0646   6.4659   3.4467   1.9552   5.2021   9.9956   4.6017   15.846   6.8523   24.283   6.9204 -8.436662 9.738889 
1 1 1  -12   11   23 o   16.125   6.0088   3.7938   3.3898   4.6725   4.9674   3.0279   4.6374   17.777   7.0957   16.094   6.6896 1.683226 9.751900 
1 1 1  -12   12    1 o   94.966   3.7228  118.616   9.2327  125.668   13.219  111.899   12.901   97.276   5.2227   91.720   5.4098 5.556381 7.519470 
1 1 1  -12   12    2 o   50.973   4.7941   34.640   6.3068   38.628   9.1585   31.044   8.6977   53.353   6.7224   47.600   7.2237 5.752121 9.867708 
1 1 1  -12   12    3 o   63.724   4.4990   53.885   7.4389   49.205   10.186   59.233   10.889   60.327   6.5720   66.316   6.3658 -5.988392 9.149556 
1 1 1  -12   12    4 o   43.783   5.3590   25.814   5.9996   21.319   8.2283   30.916   8.7667   38.929   8.3444   47.414   7.3153 -8.485413 11.09694 
1 1 1  -12   12    5 o   42.941   5.6219   24.944   6.1530   15.919   8.3981   35.404   9.0408   33.486   9.2815   50.867   6.9905 -17.38123 11.61956 
1 1 1  -12   12    6 o   47.401   5.1927   30.195   6.3229   36.732   9.3463   24.679   8.5858   51.754   7.1025   41.932   8.1340 9.821529 10.79844 
1 1 1  -12   12    7 o   20.048   7.5300   4.2084   5.3441   0.4769   8.4401   6.7056   6.9044   20.614   8.8182   23.816   8.6255 -3.201565 12.33528 
1 1 1  -12   12    8 o   14.305   6.5000  -2.8950   5.2955  -1.3134   8.6032  -3.8598   6.7192   19.721   8.6645   15.943   7.2741 3.778182 11.31307 
1 1 1  -12   12    9 o   15.559   6.8285  -0.9770   5.3305   3.0865   8.4058  -3.7102   6.8940   22.108   9.0801   16.230   7.3909 5.877869 11.70779 
1 1 1  -12   12   10 o   23.211   7.7422   7.1791   5.5026   19.258   9.2086   0.4707   6.8625   36.157   9.5937   18.575   7.9489 17.58179 12.45893 
1 1 1  -12   12   11 o   92.680   5.4975  116.407   13.247   0.0000   0.0000  116.407   13.247  ?   ?    92.680   5.4975 0.000000 5.497506 
1 1 1  -12   12   12 o   43.054   5.6131   25.616   6.1610   23.946   9.0538   27.057   8.4080   40.058   8.8870   43.273   7.7235 -3.214531 11.77413 
1 1 1  -12   12   13 o   32.005   6.7620   14.797   5.4748   10.009   8.3471   18.412   7.2527   26.666   9.5049   35.180   8.0663 -8.514135 12.46626 
1 1 1  -12   12   14 o   32.897   6.7439   15.752   5.5992   12.702   8.8616   17.779   7.2239   28.830   9.8244   34.262   8.1856 -5.432190 12.78756 
1 1 1  -12   12   15 o   46.772   5.0374   30.382   6.0560   34.499   9.3736   27.433   7.9343   48.075   7.7279   43.056   7.3182 5.018730 10.64314 
1 1 1  -12   12   16 o   38.348   5.7796   21.139   5.6083   26.049   9.1170   18.150   7.1135   40.323   8.8963   34.025   8.1188 6.298805 12.04404 
1 1 1  -12   12   17 o   21.599   7.3445   6.9808   4.9525  -0.1363   7.6610   12.090   6.4912   17.894   8.0009   27.272   8.3396 -9.377893 11.55698 
1 1 1  -12   12   18 f   18.486   6.4617   4.9057   3.8427   1.9400   5.7232   7.3402   5.1853   17.059   7.2784   21.772   7.5120 -4.713629 10.45970 
1 1 1  -12   12   19 o   15.733   6.0608   3.0072   3.5165   4.3754   5.2241   1.8736   4.7550   18.452   7.3044   15.846   6.6922 2.605807 9.906537 
1 1 1  -12   12   20 o   20.598   6.2546   6.7346   3.6602   6.4426   5.1225   7.0393   5.2319   20.122   7.4078   20.773   7.5108 -0.6504517 10.54928 
1 1 1  -12   13    1 f   51.279   4.9064   35.158   6.4903   38.711   9.3142   31.804   9.0488   53.270   6.8544   48.015   7.4585 5.255188 10.12971 
1 1 1  -12   13    2 o   20.104   7.5384   4.2253   5.3516   7.6592   7.8492   1.2423   7.3156   25.395   9.1969   19.852   8.3379 5.542761 12.41382 
1 1 1  -12   13    3 o   63.619   4.4602   53.801   7.3634   51.653   10.427   55.937   10.400   61.695   6.5726   64.333   6.2701 -2.638142 9.083715 
1 1 1  -12   13    4 o   41.880   6.1832   23.974   6.5591   41.027   10.218   12.023   8.5541   54.597   7.3535   29.643   9.6420 24.95429 12.12614 
1 1 1  -12   13    5 o   34.902   6.8056   16.974   5.9804   8.8428   8.4111   25.288   8.5047   26.657   9.5370   42.397   7.9740 -15.73937 12.43137 
1 1 1  -12   13    6 o  107.506   3.8100  152.694   10.697  153.798   15.504  151.690   14.777  107.057   5.5648  106.569   5.3095 0.4877014 7.691394 
1 1 1  -12   13    7 o   57.959   4.9332   45.107   7.3958   53.356   11.202   38.733   9.8471   62.244   7.0135   52.792   7.3412 9.452641 10.15297 
1 1 1  -12   13    8 o   34.383   7.3660   16.811   6.4150   26.630   9.9557   9.8393   8.3885   42.721   9.1958   27.237   9.5456 15.48368 13.25449 
1 1 1  -12   13    9 o   66.700   4.5217   59.691   7.8297   60.133   12.066   59.370   10.290   65.663   7.1521   65.832   6.0534 -0.1684799 9.369937 
1 1 1  -12   13   10 o   37.205   6.4571   19.531   6.0463   20.439   9.1325   18.822   8.0676   36.758   9.4587   35.550   8.7490 1.207371 12.88457 
1 1 1  -12   13   11 o   63.525   6.7933   56.929   11.095   56.929   11.095   0.0000   0.0000   63.525   6.7933  ?   ?  0.000000 6.793310 
1 1 1  -12   13   12 o   17.432   7.1152   2.2546   5.1215   7.5718   8.2564  -1.0710   6.5296   24.419   9.3160   16.775   7.4508 7.643692 11.92902 
1 1 1  -12   13   13 o   19.388   7.2832   4.5205   4.9999   3.6747   7.7907   5.1128   6.5197   21.000   8.6949   21.110   8.2187 -0.1103477 11.96446 
1 1 1  -12   13   14 o   20.166   7.1730   5.5192   4.7515  -0.7324   7.1701   10.414   6.3448   17.446   7.7748   26.035   8.2881 -8.588568 11.36396 
1 1 1  -12   13   15 f   37.105   6.1227   20.158   5.7260   27.817   9.3140   15.505   7.2600   41.460   8.8704   30.854   8.6574 10.60595 12.39493 
1 1 1  -12   13   16 o   39.255   5.4326   22.267   5.4200   19.187   8.3065   24.549   7.1524   33.446   9.2152   39.962   7.1142 -6.516052 11.64177 
1 1 1  -12   13   17 o   15.251   7.3720  -9.0384   8.9247  -9.0384   8.9247   0.0000   0.0000   15.251   7.3720  ?   ?  0.000000 7.371974 
1 1 1  -12   13   20 o   7.7934   3.8663  -6.3039   2.9956  -5.6639   4.4829  -6.8202   4.0265   10.613   5.1525   9.4537   4.6509 1.159382 6.941080 
1 1 1  -12   13   21 o   43.037   4.1928   26.888   4.6525   11.229   5.9517   51.490   7.4602   24.171   8.0515   58.583   4.9218 -34.41157 9.436699 
1 1 1  -12   14    1 o  128.618   3.7777  218.372   12.689  219.580   17.845  217.137   18.046  128.289   5.3264  127.526   5.4186 0.7629929 7.598133 
1 1 1  -12   14    2 f  108.092   3.8142  154.337   10.767  149.693   15.247  158.957   15.207  105.646   5.5457  109.100   5.3374 -3.453781 7.696891 
1 1 1  -12   14    3 o   60.316   4.7834   48.695   7.4728   45.017   10.637   52.280   10.500   57.057   7.3067   61.847   6.6032 -4.790039 9.848354 
1 1 1  -12   14    4 o   39.662   6.1084   21.660   6.1240   15.669   9.0573   26.706   8.3119   32.891   9.8058   43.589   7.5768 -10.69785 12.39195 
1 1 1  -12   14    5 o   36.396   6.8838   18.603   6.3033   14.785   9.4325   21.683   8.4729   31.996   10.097   38.729   8.6012 -6.733225 13.26388 
1 1 1  -12   14    6 o   28.015   8.0449   11.253   6.1957   2.2941   9.2004   18.686   8.3808   22.169   9.3328   35.666   8.9983 -13.49711 12.96420 
1 1 1  -12   14    7 o   49.323   5.5658   33.306   7.0438   26.107   10.614   38.973   9.4163   41.617   9.9083   52.728   7.0122 -11.11103 12.13853 
1 1 1  -12   14    8 o   52.471   5.0807   37.528   6.8749   37.524   10.689   37.531   8.9784   50.755   8.3550   51.631   6.8262 -0.8761215 10.78900 
1 1 1  -12   14    9 o   56.860   4.8715   44.052   7.1639   46.640   11.127   42.220   9.3623   56.840   7.6940   54.671   6.6974 2.168869 10.20062 
1 1 1  -12   14   10 o   18.109   7.5036   2.1192   5.8083  -5.3884   8.8193   7.8699   7.7187   17.399   8.0799   24.407   9.0726 -7.007915 12.14898 
1 1 1  -12   14   11 o   23.422   7.7499   7.9227   5.5175   19.353   8.7875   0.4839   7.0891   34.937   9.4175   18.262   7.9479 16.67451 12.32312 
1 1 1  -12   14   12 o   16.619   6.9294   1.7012   4.9978   0.4231   8.0188   2.5130   6.3909   19.018   8.3601   18.765   7.8310 0.2529926 11.45495 
1 1 1  -12   14   16 f   26.849   6.0112   11.041   4.1099   8.9634   5.9371   12.952   5.6950   23.262   8.0375   27.970   7.5990 -4.707870 11.06101 
1 1 1  -12   14   17 o   14.156   5.8924   1.5908   3.6054  -1.4776   5.0644   4.7439   5.1338   13.724   6.2820   18.527   7.2705 -4.803431 9.608533 
1 1 1  -12   14   18 o   11.865   5.3572  -0.7419   3.5293  -4.3328   4.5882   4.4615   5.5232   11.415   5.4570   18.112   7.3903 -6.696973 9.186715 
1 1 1  -12   14   19 o   28.379   5.8053   12.818   4.1573   5.6071   5.8046   20.414   5.9571   18.821   7.6144   34.931   6.7748 -16.11032 10.19196 
1 1 1  -12   14   20 o   13.330   5.6695   1.3750   3.4528  -2.0659   5.1327   4.2193   4.6664   12.983   6.0737   16.994   6.8440 -4.010709 9.150399 
1 1 1  -12   15    1 f   56.640   5.0244   43.250   7.3549   40.344   10.331   46.236   10.474   53.638   7.5866   57.713   7.0988 -4.074886 10.38987 
1 1 1  -12   15    2 o   68.691   4.4702   63.150   7.9753   72.456   12.103   56.007   10.603   72.679   6.4434   63.834   6.4487 8.845058 9.116123 
1 1 1  -12   15    3 o   57.397   4.9637   44.506   7.3671   54.548   11.242   36.949   9.7530   62.614   6.9947   51.156   7.5253 11.45832 10.27410 
1 1 1  -12   15    4 o   63.276   4.6051   53.891   7.5576   54.077   11.280   53.740   10.180   62.161   7.0747   62.371   6.3382 -0.2101784 9.498623 
1 1 1  -12   15    5 o   56.592   4.9324   43.479   7.2168   47.662   11.174   40.485   9.4528   57.850   7.5784   53.634   6.9095 4.216373 10.25543 
1 1 1  -12   15    6 o   17.594   7.3255   1.6609   5.5746  -6.0797   8.7334   6.9834   7.2419   17.170   7.9957   23.607   8.7854 -6.436823 11.87923 
1 1 1  -12   15    7 o   34.867   6.9086   17.586   6.0684   26.964   9.9756   12.077   7.6457   41.918   9.3504   28.404   9.1041 13.51458 13.05051 
1 1 1  -12   15    8 o   46.308   10.148   34.003   11.934   31.956   16.156   36.462   17.703   42.189   13.200   44.497   13.800 -2.308121 19.09645 
1 1 1  -12   15   11 o   29.832   11.324   15.118   12.162   15.118   12.162   0.0000   0.0000   29.832   11.324  ?   ?  0.000000 11.32423 
1 1 1  -12   15   12 o   44.657   7.0740   30.205   7.9750   0.0000   0.0000   30.205   7.9750  ?   ?    44.657   7.0740 0.000000 7.074035 
1 1 1  -12   15   13 o   24.447   7.1480   9.4067   4.8519   3.1927   7.2343   14.487   6.5412   19.302   8.2079   29.636   8.1825 -10.33446 11.58983 
1 1 1  -12   15   14 o   11.347   5.2891  -2.6333   3.8354   5.3532   6.0580  -7.9762   4.9550   19.903   7.8700   10.754   5.2635 9.148942 9.467867 
1 1 1  -12   15   15 o   21.739   6.4400   7.4675   3.9159   5.5803   5.7003   9.1538   5.3886   19.679   7.6785   23.401   7.6548 -3.722437 10.84227 
1 1 1  -12   15   16 o   43.470   4.2645   26.971   4.7788   24.310   6.4427   30.226   7.1253   39.162   6.5294   43.857   6.4103 -4.695221 9.150160 
1 1 1  -12   15   17 o   31.967   5.1283   15.465   4.1364   21.663   5.9033   9.4868   5.7977   36.622   6.4058   22.750   7.9379 13.87161 10.20021 
1 1 1  -12   15   18 o   20.725   6.4166   7.2839   3.8292   5.9400   5.2415   8.8221   5.6075   18.851   7.3608   21.704   7.7847 -2.853823 10.71368 
1 1 1  -12   15   19 o   20.532   6.2768   7.1876   3.6774   3.8028   5.1205   10.793   5.2848   16.720   6.9962   23.895   7.5597 -7.175167 10.30023 
1 1 1  -12   16    1 o   74.920   5.5175   76.788   10.719   61.990   18.873   83.835   13.024   62.285   12.038   77.642   6.4826 -15.35620 13.67278 
1 1 1  -12   16    6 o   26.113   8.8060   10.141   7.1190  -0.0958   11.836   15.943   8.9111   22.261   9.9498   31.645   9.7870 -9.383425 13.95648 
1 1 1  -12   16    7 o   53.656   5.1345   39.954   7.1067   46.661   10.928   35.040   9.3549   56.121   7.6563   48.564   7.6275 7.556858 10.80731 
1 1 1  -12   16    8 o   25.701   7.5987   10.056   5.4561   10.889   8.8129   9.5389   6.9476   26.673   9.7320   25.141   8.6942 1.532476 13.04994 
1 1 1  -12   16    9 o   21.337   7.5800   6.4660   5.3043   8.5252   8.4952   5.1503   6.7908   24.417   9.4162   20.913   8.3124 3.503321 12.56034 
1 1 1  -12   16   10 o   41.728   5.7988   25.296   6.1484   28.560   9.5104   22.952   8.0591   41.606   9.0134   37.711   8.3986 3.895012 12.31979 
1 1 1  -12   16   11 o   51.933   7.7591   42.498   10.201   42.498   10.201   0.0000   0.0000   51.933   7.7591  ?   ?  0.000000 7.759105 
1 1 1  -12   16   12 o   46.100   6.2041   31.971   7.2796   28.428   8.9040   39.112   12.642   41.080   8.5766   45.317   10.830 -4.236855 13.81452 
1 1 1  -12   16   13 o   14.113   6.0788   0.8501   4.0613   0.8493   5.7896   0.8508   5.6987   16.070   7.0826   15.979   7.0354 0.9065819E-01 9.982996 
1 1 1  -12   16   14 o   10.155   4.8416  -3.6644   3.5613  -6.2775   5.1278  -1.2296   4.9498   11.483   5.5596   13.670   6.2397 -2.187370 8.357188 
1 1 1  -12   16   15 o   37.849   5.9990   22.451   5.7318   21.238   10.119   23.025   6.9551   30.516   10.496   36.654   7.5182 -6.137373 12.91094 
1 1 1  -12   16   16 o   25.072   6.1335   10.323   3.9829   7.1504   5.5416   13.712   5.7284   20.147   7.6451   27.342   7.6967 -7.194782 10.84833 
1 1 1  -12   16   17 o   21.051   6.4852   7.6453   3.9170   1.7912   5.3736   14.283   5.7218   15.425   6.8096   27.646   7.6606 -12.22067 10.24969 
1 1 1  -12   17    1 o   15.340   6.8188  -1.0765   5.4796  -8.3196   7.8850   5.6889   7.6205   15.121   7.2080   22.455   8.8433 -7.333592 11.40877 
1 1 1  -12   17    2 o   18.973   7.4580   3.7186   5.4102  -1.3419   8.1950   7.6281   7.2030   18.436   8.2569   23.764   8.7781 -5.327854 12.05119 
1 1 1  -12   17    3 o   48.417   5.5520   32.854   6.8931   37.288   10.438   29.424   9.1796   49.644   8.3471   44.037   8.2861 5.606495 11.76150 
1 1 1  -12   17    4 o   45.542   5.5191   29.186   6.4301   20.282   9.4549   36.848   8.7706   35.181   9.8827   50.320   6.8523 -15.13863 12.02590 
1 1 1  -12   17    5 o   25.548   7.8365   9.9669   5.7266   6.7542   8.7550   12.369   7.5708   23.480   9.4033   27.939   9.0701 -4.458179 13.06479 
1 1 1  -12   17    6 o   42.958   5.8167   26.477   6.3576   41.132   10.146   17.002   8.1579   52.088   7.6899   32.166   9.2297 19.92118 12.01340 
1 1 1  -12   17    7 f   19.711   7.5393   4.9610   5.4162   6.5346   9.0031   4.0685   6.7803   22.984   9.4135   19.907   8.1632 3.076834 12.46001 
1 1 1  -12   17    8 o   15.588   6.7529   0.7144   5.0707   0.5075   8.5078   0.8284   6.3149   18.889   8.4397   17.053   7.4595 1.836357 11.26375 
1 1 1  -12   17    9 o   25.966   7.4388   10.825   5.3030   5.0062   8.0029   15.379   7.0805   20.907   8.7472   30.123   8.5841 -9.216032 12.25566 
1 1 1  -12   17   10 o   33.452   6.3222   17.127   5.3207   14.870   8.1804   18.782   7.0048   28.526   9.4364   33.520   8.0937 -4.994011 12.43198 
1 1 1  -12   17   11 o   12.978   5.8909  -1.1636   4.3355   1.4453   6.3812  -3.4002   5.9085   16.982   7.4617   13.840   6.4879 3.142385 9.887807 
1 1 1  -12   17   12 o   15.953   6.7391   2.1966   4.8238  -0.9731   5.7758   9.5055   8.7706   14.799   6.7491   23.143   9.3610 -8.344241 11.54029 
1 1 1  -12   17   13 o   16.590   6.2818   3.8926   3.7364   5.7304   5.5416   2.3607   5.0594   19.232   7.5517   16.077   6.8510 3.155224 10.19626 
1 1 1  -12   17   14 o   12.283   5.4872  -0.1521   3.5947  -3.9190   4.8839   4.3012   5.3102   11.880   5.6658   17.536   7.2113 -5.655648 9.170846 
1 1 1  -12   17   15 o   16.710   6.2736   4.3449   3.7088   3.5034   5.0694   5.3140   5.4403   16.490   6.9341   18.164   7.3636 -1.674335 10.11456 
1 1 1  -12   17   16 o   14.566   6.0036   2.5323   3.6907   6.4977   5.2406  -1.3698   5.1986   19.041   7.3810   13.267   6.1751 5.774377 9.623446 
1 1 1  -12   18    1 o   17.194   7.0846   2.2896   5.1378   3.3849   8.3652   1.6262   6.5104   20.914   8.8569   18.137   7.7512 2.777584 11.76967 
1 1 1  -12   18    2 o   24.614   7.8547   9.2905   5.6960   8.1473   8.7795   10.121   7.4851   24.275   9.5133   25.564   9.0125 -1.288446 13.10456 
1 1 1  -12   18    3 f   71.544   4.5062   70.716   8.3763   83.393   13.030   61.787   10.935   75.310   6.6948   64.940   6.5370 10.37057 9.356906 
1 1 1  -12   18    4 o   20.014   7.6238   5.2780   5.5239   9.4104   9.1578   2.9146   6.9257   24.886   9.7262   19.104   8.0729 5.782003 12.64007 
1 1 1  -12   18    5 f   24.880   7.7370   9.8615   5.5603   14.360   8.8062   6.8789   7.1705   28.603   9.7934   22.101   8.6151 6.502066 13.04342 
1 1 1  -12   18    6 o   16.281   6.9242   1.6414   5.1494  -8.4732   8.0249   8.7214   6.7140   14.615   7.0462   23.420   8.5021 -8.804558 11.04244 
1 1 1  -12   18    7 o   18.359   7.0799   4.4308   4.8023   5.4950   8.0463   3.8420   5.9853   21.041   8.7842   18.630   7.6579 2.411005 11.65361 
1 1 1  -12   18    8 o   17.099   6.8419   3.4243   4.6304   4.7969   7.4823   2.5724   5.8948   20.047   8.4267   17.423   7.4091 2.624243 11.22070 
1 1 1  -12   18    9 o   28.728   6.5669   13.125   4.8193   21.783   7.7599   7.6893   6.1488   35.186   8.5327   21.667   8.0891 13.51899 11.75756 
1 1 1  -12   18   10 o   20.322   6.8949   6.6711   4.3645  -0.6081   6.0711   14.457   6.2788   15.259   6.9437   28.570   8.0634 -13.31098 10.64110 
1 1 1  -12   18   11 o   11.783   5.4200  -1.5116   3.8332   0.7867   5.4992  -3.6835   5.3459   15.320   6.8194   12.721   6.0268 2.598902 9.100924 
1 1 1  -12   18   12 o   11.793   5.3817  -0.9770   3.6802   1.1515   4.9991  -3.4953   5.4376   14.866   6.5651   12.758   6.0540 2.108282 8.930364 
1 1 1  -12   18   13 o   11.973   5.6212  -2.3198   4.4644 -11.7055   6.9072   4.4146   5.8508   11.626   5.7850   17.554   7.4190 -5.927650 9.407873 
1 1 1  -12   18   14 o   15.025   6.1855   2.8296   3.9123  -3.8838   5.4861   9.7765   5.5807   12.412   5.9428   22.289   7.7873 -9.876634 9.795873 
1 1 1  -12   19    1 o   47.221   5.1236   31.850   6.2169   31.472   9.5739   32.125   8.1750   43.683   8.6981   45.765   7.0677 -2.082108 11.20757 
1 1 1  -12   19    2 o   15.352   6.6047   1.0017   4.7830   6.8750   8.0833  -2.1625   5.9331   22.236   8.9893   14.744   6.7676 7.492415 11.25199 
1 1 1  -12   19    3 o   13.308   6.0744  -1.6790   4.6915 -12.3777   7.5446   5.0660   5.9905   12.867   6.3371   19.696   7.8140 -6.828784 10.06068 
1 1 1  -12   19    4 o   34.190   5.9781   17.626   5.1433   19.673   7.9255   16.137   6.7602   33.457   8.9113   30.818   8.2402 2.638968 12.13721 
1 1 1  -12   19    5 o   33.858   6.1342   17.544   5.2241   26.438   8.5212   12.188   6.6126   39.174   8.5679   26.352   8.4688 12.82205 12.04699 
1 1 1  -12   19    6 o   16.969   6.8848   3.3254   4.7602  -5.5302   7.0270   10.835   6.4711   14.190   6.7754   24.760   8.3955 -10.56984 10.78847 
1 1 1  -12   19    7 o   12.283   5.6580  -1.7902   4.1972  -4.3952   6.2741   0.3198   5.6467   13.709   6.5046   15.410   6.8810 -1.700828 9.468770 
1 1 1  -12   19    8 o   11.174   5.2907  -3.3537   4.1072  -8.7048   6.0694   1.1669   5.5785   11.800   5.7861   15.718   6.9387 -3.918227 9.034598 
1 1 1  -12   19    9 o   25.862   6.5328   11.132   4.4136   9.3148   6.1998   12.999   6.2845   22.379   8.1631   26.191   8.2386 -3.811520 11.59790 
1 1 1  -12   19   10 o   28.799   6.1101   13.539   4.4530   15.313   6.4873   11.958   6.1235   28.080   8.2811   24.768   8.1629 3.312153 11.62799 
1 1 1  -12   19   11 o   14.171   6.0136   1.9091   3.8691  -1.1827   5.2948   5.4517   5.6676   13.515   6.2709   18.235   7.4687 -4.719566 9.752241 
1 1 1  -12   19   12 o   9.7355   4.7527  -5.3936   3.9634  -6.3768   5.6438  -4.4368   5.5671   11.634   5.6776   12.252   5.8972 -0.6181231 8.186089 
1 1 1  -12   20    1 o   45.147   8.4120   34.785   9.5531   34.785   9.5531   0.0000   0.0000   45.147   8.4120  ?   ?  0.000000 8.412028 
1 1 1  -12   20    2 o   22.949   6.9077   8.5844   4.4788   24.474   7.6362   0.2520   5.5299   38.079   7.9363   15.333   6.8308 22.74592 10.47112 
1 1 1  -12   20    3 o   13.955   6.1594   0.2451   4.3941   8.7191   6.9610  -5.3684   5.6656   22.498   8.5610   12.581   6.0279 9.916921 10.47022 
1 1 1  -12   20    4 o   17.280   6.6554   4.1620   4.2397   2.4925   6.2745   5.5646   5.7512   17.264   7.4952   19.328   7.6601 -2.064775 10.71704 
1 1 1  -12   20    5 o   13.354   5.9103   0.2006   4.0730  -1.0106   5.7178   1.4484   5.8034   14.514   6.6552   16.056   7.0830 -1.542234 9.719093 
1 1 1  -12   20    6 o   36.487   5.0902   20.083   4.7182   21.619   6.6304   18.508   6.7155   35.371   7.4150   31.808   8.0713 3.562881 10.96027 
1 1 1  -12   20    7 o   24.724   6.6618   10.464   4.3983   13.603   6.0225   6.8762   6.4386   26.775   7.9990   19.866   8.0257 6.909222 11.33118 
1 1 1  -12   20    8 o   19.061   6.6718   6.2421   4.0973   7.8673   5.6045   4.3762   6.0051   20.519   7.7105   17.586   7.4784 2.933043 10.74139 
1 1 1  -12   20    9 o   14.535   6.1909   2.1316   4.1274  -2.1494   5.5744   7.3265   6.1407   13.260   6.2431   19.702   7.8806 -6.442553 10.05385 
1 1 1  -12   20   10 o   13.138   5.7930   0.8375   3.8777   1.9666   5.3435  -0.4186   5.6359   15.252   6.7588   14.085   6.5120 1.166886 9.385470 
1 1 1  -12   21    1 o   18.196   6.7366   5.1755   4.2470  -3.5190   5.6484   16.485   6.4420   13.118   6.2092   30.078   8.0447 -16.95919 10.16222 
1 1 1  -12   21    2 o   19.034   6.7044   5.9632   4.1412   4.5163   5.6991   7.5818   6.0279   17.971   7.4384   20.689   7.9440 -2.717882 10.88287 
1 1 1  -12   21    3 o   16.334   6.3324   3.8437   3.8577   2.8381   5.0919   5.1984   5.9103   16.160   6.8795   18.447   7.5995 -2.286697 10.25088 
1 1 1  -12   21    4 o   13.033   5.8460   0.0318   4.1249  -6.6203   5.4403   9.0269   6.3263   11.449   5.5846   21.576   8.1730 -10.12722 9.898753 
1 1 1  -12   21    5 o   12.441   5.6277  -0.3137   3.9159  -7.8303   5.2321   9.2589   5.9045   10.716   5.2774   21.696   7.9583 -10.98047 9.549129 
1 1 1  -12   21    6 o   11.446   5.3068  -1.4507   3.7814  -1.3265   4.9336  -1.6275   5.8876   12.975   6.0314   13.798   6.4709 -0.8232927 8.845939 
1 1 1  -12   21    7 o   11.742   5.4531  -1.4346   4.0176  -4.2753   5.5982   1.5823   5.7692   12.304   5.9200   15.312   6.8873 -3.008430 9.081928 
1 1 1  -12   22    1 o   22.731   6.8537   9.2757   4.4063   19.741   6.3442  -0.4777   6.1246   32.765   7.5670   14.624   6.7708 18.14121 10.15404 
1 1 1  -12   22    2 o   27.552   6.3572   12.953   4.4812   9.8179   6.0619   16.730   6.6541   21.978   8.0635   28.657   8.3687 -6.678141 11.62129 
1 1 1  -12   22    3 o   13.049   5.8337   0.4131   4.0711  -2.9378   5.5792   4.2289   5.9537   12.850   6.1079   17.157   7.3745 -4.306669 9.575465 
1 1 1  -12   22    4 o   26.354   6.6207   12.328   4.5508   6.9977   5.9702   19.719   7.0306   19.150   7.7312   30.827   8.4716 -11.67621 11.46906 
1 1 1  -11  -23    3 o   13.893   6.0856   0.2930   4.2162  -1.5717   6.1702   1.9264   5.7747   15.101   6.9203   16.831   7.2490 -1.730597 10.02190 
1 1 1  -11  -23    4 o   20.366   6.6741   6.4491   4.0957   2.2735   5.9034   10.324   5.6871   17.217   7.3702   24.782   7.8423 -7.564848 10.76200 
1 1 1  -11  -23    5 o   30.824   5.8388   14.356   4.5280   9.3574   6.4733   19.145   6.3361   23.580   8.3740   34.504   7.2615 -10.92430 11.08388 
1 1 1  -11  -23    6 o   23.201   6.7042   8.5404   4.2906   8.3415   6.4042   8.7023   5.7795   22.613   8.2892   22.990   7.9308 -0.3773632 11.47209 
1 1 1  -11  -23    7 o   17.103   6.3089   3.9961   3.7181   5.9887   5.6062   2.4314   4.9679   20.189   7.6826   16.533   6.9023 3.655533 10.32788 
1 1 1  -11  -23    9 o   13.761   5.8712   0.8946   3.7238   4.0250   5.3922  -1.9596   5.1487   18.249   7.3545   13.692   6.2919 4.557738 9.678612 
1 1 1  -11  -23   10 o   22.190   6.7006   7.7859   4.2094   0.9223   5.9819   14.518   5.9244   16.400   7.2146   29.632   7.6146 -13.23238 10.48966 
1 1 1  -11  -22    1 o   16.822   6.5258   3.4604   4.0990   1.6061   5.8349   5.2671   5.7596   16.817   7.2646   19.694   7.7088 -2.876665 10.59249 
1 1 1  -11  -22    2 o   30.915   5.6202   14.171   4.3703   12.227   6.1634   16.137   6.1979   27.048   8.0946   31.548   7.6105 -4.499592 11.11048 
1 1 1  -11  -22    3 o   34.373   5.4545   17.296   4.7327   12.601   6.2828   23.455   7.1960   27.485   8.1607   38.504   7.4255 -11.01903 11.03337 
1 1 1  -11  -22    4 o   30.234   5.8275   13.627   4.4344   13.643   6.1881   13.609   6.3576   28.787   7.9629   28.633   8.1252 0.1542244 11.37661 
1 1 1  -11  -22    5 o   15.903   6.1367   2.9481   3.6100   0.8163   4.9345   5.4029   5.2952   15.398   6.6660   19.759   7.4790 -4.360662 10.01859 
1 1 1  -11  -22    7 o   19.097   6.4414   5.3466   3.8091   4.7143   5.1819   6.0899   5.6183   19.027   7.3496   20.607   7.7246 -1.580469 10.66233 
1 1 1  -11  -22    8 o   19.811   6.4346   5.8689   3.8101   3.0116   5.0585   9.6155   5.7925   17.335   7.0730   24.378   7.9346 -7.042416 10.62947 
1 1 1  -11  -22    9 o   24.161   6.1941   8.9091   3.9266   7.9118   5.3237   10.099   5.8149   22.468   7.6150   24.906   7.9351 -2.437897 10.99789 
1 1 1  -11  -22   10 o   33.742   4.9866   16.381   4.2616   6.2727   5.5456   30.960   6.6601   20.709   7.6917   46.000   5.6638 -25.29084 9.552003 
1 1 1  -11  -22   11 o   37.743   6.5088   21.701   6.1837   21.701   6.1837   0.0000   0.0000   37.743   6.5088  ?   ?  0.000000 6.508816 
1 1 1  -11  -22   12 o   17.545   6.2116   4.3303   3.5592   6.5431   5.1394   2.2910   4.9338   20.788   7.4531   16.499   6.8825 4.289194 10.14483 
1 1 1  -11  -22   13 o   31.122   5.3672   14.234   4.2046   4.5934   5.6158   26.532   6.3428   19.035   7.5613   42.233   5.9130 -23.19786 9.598776 
1 1 1  -11  -22   14 o   11.243   5.1307  -1.4782   3.3444   3.0427   4.9461  -5.2862   4.5394   17.133   6.9926   11.167   5.3620 5.966328 8.811769 
1 1 1  -11  -22   15 o   23.284   5.9340   8.2900   3.6189   5.4334   5.0476   11.312   5.1912   19.480   7.3178   26.410   7.2885 -6.930056 10.32822 
1 1 1  -11  -21    1 o   33.473   5.4124   16.161   4.5698   18.820   6.6208   13.741   6.3153   34.764   7.5120   29.267   8.0233 5.496836 10.99104 
1 1 1  -11  -21    2 o   39.578   4.4388   21.797   4.5089   20.149   6.4881   23.336   6.2707   36.404   7.0794   39.852   6.2291 -3.448071 9.429701 
1 1 1  -11  -21    3 o   28.380   5.6491   11.737   4.0397   15.844   6.0510   8.4346   5.4259   32.042   7.3830   23.499   7.6809 8.543457 10.65392 
1 1 1  -11  -21    5 o   30.663   5.2355   13.441   4.0419   16.057   6.3823   11.689   5.2228   32.123   7.7066   27.610   7.1771 4.513617 10.53102 
1 1 1  -11  -21    6 o   16.217   6.1437   3.0483   3.5750   3.6637   5.3964   2.5670   4.7725   18.568   7.4006   16.965   6.8901 1.602213 10.11152 
1 1 1  -11  -21    7 o   21.768   6.0800   7.0009   3.5893   0.7986   5.2594   12.407   4.9104   16.062   6.9179   28.723   6.6736 -12.66080 9.612156 
1 1 1  -11  -21    8 o   51.991   3.7565   36.767   5.0661   25.061   7.0236   49.462   7.3144   41.046   6.7897   59.666   4.7330 -18.61971 8.276522 
1 1 1  -11  -21    9 o   68.820   3.4686   63.969   6.2140   54.326   8.4492   75.331   9.1710   62.081   5.2610   73.605   4.7973 -11.52428 7.119796 
1 1 1  -11  -21   10 o   41.701   5.8314   25.143   6.1769   0.0000   0.0000   25.143   6.1769  ?   ?    41.701   5.8314 0.000000 5.831402 
1 1 1  -11  -21   11 o   24.546   5.9037   8.9360   3.7381   6.1470   5.1276   12.099   5.4610   20.774   7.4448   27.862   7.3857 -7.087868 10.48687 
1 1 1  -11  -21   12 o   22.627   5.9153   7.6300   3.5346   7.7347   5.0043   7.5258   4.9931   22.519   7.3773   22.266   7.3726 0.2527332 10.42975 
1 1 1  -11  -21   13 o   26.062   7.4809   10.750   5.3585   10.750   5.3585   0.0000   0.0000   26.062   7.4809  ?   ?  0.000000 7.480898 
1 1 1  -11  -21   14 o   27.653   4.9877   11.033   3.4695   8.5304   4.6830   14.079   5.1655   23.393   7.0683   30.271   6.7103 -6.878405 9.746253 
1 1 1  -11  -21   15 f   43.313   3.9091   25.927   4.3741   18.700   5.8100   35.382   6.6456   35.006   6.5974   49.650   5.2026 -14.64447 8.401944 
1 1 1  -11  -21   17 o   13.934   5.9816   0.7110   3.9081  -1.1307   4.4089   7.4646   8.4428   13.253   5.9855   22.622   9.1724 -9.368551 10.95259 
1 1 1  -11  -20    1 o   44.650   4.1598   27.277   4.7947   16.825   6.7213   38.106   6.8418   33.034   7.8980   52.285   5.0745 -19.25153 9.387732 
1 1 1  -11  -20    3 o   15.492   5.9327   2.5583   3.3563   2.2132   5.4498   2.7692   4.2600   17.570   7.2732   16.769   6.6094 0.8008194 9.827691 
1 1 1  -11  -20    4 f   21.620   5.8192   6.7718   3.3581   9.6481   5.4932   5.0554   4.2434   25.317   7.6567   19.388   6.7895 5.928486 10.23342 
1 1 1  -11  -20    5 o   38.988   4.2343   20.814   4.2420   16.915   6.4669   23.758   5.6201   33.475   7.5743   41.142   5.3579 -7.667057 9.277771 
1 1 1  -11  -20    6 f   33.584   4.6220   15.634   3.9463   11.321   5.9160   19.092   5.2970   27.267   7.8703   36.648   5.7215 -9.380768 9.730225 
1 1 1  -11  -20    7 o   56.847   3.5060   43.444   5.1795   45.911   7.6407   41.346   7.0452   57.520   5.1407   54.658   4.9907 2.861801 7.164749 
1 1 1  -11  -20    8 o   39.503   6.3606   22.537   6.3390   22.537   6.3390   0.0000   0.0000   39.503   6.3606  ?   ?  0.000000 6.360615 
1 1 1  -11  -20    9 o   40.818   4.0109   22.706   4.2203   22.864   6.6297   22.599   5.4723   39.599   6.6464   40.083   5.3621 -0.4847527 8.539767 
1 1 1  -11  -20   10 o   16.182   5.5700   3.4367   2.8501   2.7505   4.3930   3.9353   3.7452   16.881   6.6933   17.600   6.3561 -0.7198887 9.230350 
1 1 1  -11  -20   11 o   12.126   5.1741   0.2603   2.8926  -1.4432   4.6059   1.3698   3.7171   13.667   6.1501   14.608   6.0233 -0.9403582 8.608339 
1 1 1  -11  -20   12 o   18.667   5.9882   4.9248   3.3072   0.3367   5.0614   8.3433   4.3689   15.550   6.7416   23.645   6.7447 -8.094283 9.536232 
1 1 1  -11  -20   14 o   36.600   6.7949   19.982   6.2556   19.982   6.2556   0.0000   0.0000   36.600   6.7949  ?   ?  0.000000 6.794865 
1 1 1  -11  -20   15 o   22.688   5.9023   7.6234   3.5304   3.5650   5.1278   11.281   4.8679   18.179   7.2240   27.203   6.8550 -9.023664 9.958769 
1 1 1  -11  -20   17 f   15.468   5.5676   3.0953   2.8707   0.0543   3.9457   6.5154   4.1844   13.535   5.9091   20.810   6.7420 -7.274986 8.965034 
1 1 1  -11  -20   18 o   15.286   5.6951   2.8881   3.0449   4.4979   3.9957   0.6587   4.7022   18.071   6.5592   14.998   6.5000 3.073426 9.234277 
1 1 1  -11  -20   19 o   33.443   4.3299   15.753   3.6928   25.316   5.4343   7.5492   5.0334   41.990   5.0574   21.987   7.4046 20.00372 8.966939 
1 1 1  -11  -19    2 o   29.756   5.0008   12.345   3.7482   13.185   6.1575   11.850   4.7243   29.693   7.8291   28.601   6.4756 1.091724 10.16010 
1 1 1  -11  -19    3 o   14.907   5.7031   2.2509   3.0998   6.0017   5.5733   0.5710   3.7299   21.510   7.7558   14.013   5.9231 7.496542 9.758906 
1 1 1  -11  -19    4 o   38.217   4.1964   19.833   4.1193   14.730   6.2727   23.703   5.4622   31.524   7.6882   41.437   5.1592 -9.913010 9.258843 
1 1 1  -11  -19    5 o   25.479   7.9397   9.4563   5.8522   9.4563   5.8522   0.0000   0.0000   25.479   7.9397  ?   ?  0.000000 7.939747 
1 1 1  -11  -19    6 o   15.608   5.7233   2.8054   3.0534  -4.3460   4.7050   8.0088   4.0133   12.292   5.7711   23.594   6.3662 -11.30207 8.592684 
1 1 1  -11  -19    7 o   34.426   4.1985   16.131   3.6964   15.106   5.7974   16.834   4.7982   32.185   7.0890   34.710   5.4749 -2.525223 8.957006 
1 1 1  -11  -19    8 o   33.626   4.2833   15.433   3.6760   14.512   5.6100   16.126   4.8662   31.550   6.9925   33.849   5.7080 -2.298716 9.026424 
1 1 1  -11  -19    9 o   26.126   4.8021   9.5220   3.1557   11.617   5.1845   8.2893   3.9773   28.129   7.0667   23.962   6.2797 4.166311 9.453756 
1 1 1  -11  -19   10 o   20.085   5.7969   5.7256   3.2096   5.4519   5.2906   5.8850   4.0375   20.691   7.5418   20.527   6.6196 0.1639423 10.03485 
1 1 1  -11  -19   11 o   43.046   3.7401   24.990   4.1627   22.224   6.2530   27.191   5.5785   39.467   6.2769   44.434   4.8881 -4.966976 7.955747 
1 1 1  -11  -19   12 o   64.076   4.9614   56.429   8.2375   56.429   8.2375   0.0000   0.0000   64.076   4.9614  ?   ?  0.000000 4.961370 
1 1 1  -11  -19   13 o   20.149   5.6304   5.8169   3.0773   9.5714   5.0269   3.5667   3.8917   25.352   7.2358   17.339   6.4428 8.012857 9.688470 
1 1 1  -11  -19   15 o   24.059   5.2425   8.3027   3.2008   9.9279   5.2872   7.3626   4.0215   25.590   7.4559   22.367   6.4984 3.223608 9.890407 
1 1 1  -11  -19   16 o   25.588   4.8949   9.2950   3.1518   7.1603   4.8198   10.890   4.1660   22.090   7.2401   27.267   6.0122 -5.176033 9.410952 
1 1 1  -11  -19   17 o   24.848   5.1315   8.8743   3.2196   6.0217   4.4749   11.936   4.6358   20.499   6.9814   28.294   6.4210 -7.795685 9.485217 
1 1 1  -11  -19   18 o   44.054   5.0174   27.406   5.6694   0.0000   0.0000   27.406   5.6694  ?   ?    44.054   5.0174 0.000000 5.017387 
1 1 1  -11  -19   19 o   9.5029   4.4163  -2.0055   2.6424  -3.1460   3.3773  -0.2053   4.2431   10.289   4.8489   13.790   6.0713 -3.501436 7.769997 
1 1 1  -11  -19   20 o   22.292   6.4269   7.6130   3.9470   7.6130   3.9470   0.0000   0.0000   22.292   6.4269  ?   ?  0.000000 6.426901 
1 1 1  -11  -18    1 o   13.760   5.4821   1.4487   2.9601  -3.4831   4.7719   4.5334   3.7739   12.933   5.9838   18.716   6.4111 -5.783509 8.769712 
1 1 1  -11  -18    2 o   25.614   5.2950   9.1783   3.4249   9.8159   5.7736   8.8321   4.2542   26.125   7.8382   24.877   6.4826 1.247349 10.17158 
1 1 1  -11  -18    3 o   41.154   4.0204   22.771   4.2657   19.520   6.7054   24.981   5.5288   36.924   7.2125   42.784   5.0453 -5.860126 8.801960 
1 1 1  -11  -18    4 o   77.214   3.2976   78.914   6.6493   74.216   9.9542   82.699   8.9353   73.987   5.1846   78.529   4.3743 -4.542702 6.783377 
1 1 1  -11  -18    5 o   43.551   3.6997   25.361   4.1679   22.277   6.3174   27.738   5.5463   39.928   6.2647   45.223   4.7681 -5.294727 7.872829 
1 1 1  -11  -18    6 o   9.7225   4.4098  -1.3225   2.4234  -3.3158   4.1593  -0.2981   2.9818   11.966   5.5542   11.916   5.1702 0.4991627E-01 7.588155 
1 1 1  -11  -18    7 o   59.175   3.3386   46.505   5.1383   47.480   7.8015   45.757   6.8287   59.144   5.1008   58.291   4.5212 0.8527908 6.816123 
1 1 1  -11  -18    8 o   46.740   3.6249   29.168   4.3900   26.366   6.6987   31.277   5.8122   43.577   6.0493   48.064   4.6902 -4.487183 7.654573 
1 1 1  -11  -18    9 o   23.689   5.2416   7.8671   3.1569   3.2480   4.8939   11.159   4.1314   18.307   7.1225   28.150   5.8124 -9.843025 9.193158 
1 1 1  -11  -18   10 o   17.735   5.5630   4.2680   2.8677   2.9479   4.2846   5.3391   3.8596   17.292   6.6819   19.869   6.4773 -2.577671 9.306146 
1 1 1  -11  -18   11 o   41.643   3.6519   23.238   3.9314   21.393   5.9954   24.630   5.2072   39.079   6.0717   42.508   4.7732 -3.429047 7.723246 
1 1 1  -11  -18   12 o   66.157   4.2791   58.938   7.3534   0.0000   0.0000   58.938   7.3534  ?   ?    66.157   4.2791 0.000000 4.279054 
1 1 1  -11  -18   14 o   21.769   5.0421   6.7021   2.8102   12.891   4.8099   3.4949   3.4626   29.895   6.3566   16.934   6.1122 12.96069 8.818452 
1 1 1  -11  -18   15 o   9.5764   4.3249  -1.0912   2.3019  -1.7989   3.8151  -0.6860   2.8864   12.188   5.5299   11.263   4.9805 0.9248400 7.442144 
1 1 1  -11  -18   16 o   23.950   4.9404   8.1135   2.9874   8.3875   4.9870   7.9601   3.7309   23.855   7.3122   23.404   6.0573 0.4512787 9.495263 
1 1 1  -11  -18   17 o   45.131   3.4378   27.429   4.0213   19.583   5.8146   34.622   5.5676   36.785   6.2781   50.335   4.2759 -13.55067 7.595905 
1 1 1  -11  -18   18 o   22.391   4.8701   7.1470   2.7667   7.6914   4.1809   6.7229   3.6902   22.786   6.6277   21.431   6.2246 1.355419 9.092409 
1 1 1  -11  -18   19 o   7.8559   3.6738  -1.7158   1.8750  -3.6681   2.9466  -0.3874   2.4305   9.1502   4.3741   10.487   4.6066 -1.337152 6.352396 
1 1 1  -11  -18   20 o   41.095   5.1960   24.024   5.4518   0.0000   0.0000   24.024   5.4518  ?   ?    41.095   5.1960 0.000000 5.195987 
1 1 1  -11  -17    1 o   21.624   5.9655   6.5355   3.4784   8.4793   5.9844   5.5437   4.2747   24.825   8.0643   20.505   6.8232 4.320150 10.56354 
1 1 1  -11  -17    2 o   54.415   3.7147   39.386   5.2473   30.677   7.8569   46.398   7.0502   47.046   6.5746   58.796   4.6289 -11.75038 8.040638 
1 1 1  -11  -17    3 o   22.840   5.8511   7.3070   3.5056   7.2340   5.4954   7.3571   4.5522   23.255   7.7362   23.035   6.9708 0.2203426 10.41354 
1 1 1  -11  -17    4 o   81.343   3.2164   87.277   6.8325   88.429   10.341   86.384   9.1025   81.204   4.8992   80.482   4.3469 0.7224884 6.549605 
1 1 1  -11  -17    5 o   60.873   3.3390   49.054   5.2878   47.593   8.1002   50.139   6.9803   59.355   5.2808   61.244   4.3936 -1.888474 6.869528 
1 1 1  -11  -17    6 o   73.970   3.1750   72.149   6.1332   68.273   9.1755   75.280   8.2460   71.297   4.9588   75.166   4.2178 -3.869125 6.509984 
1 1 1  -11  -17    7 o   74.630   3.1671   73.450   6.1726   68.026   9.1165   78.042   8.3877   71.166   4.9358   76.529   4.2131 -5.363281 6.489374 
1 1 1  -11  -17    8 o   15.657   5.4929   2.9564   2.7780   1.6623   4.5601   3.7201   3.5030   16.480   6.7188   17.504   6.1661 -1.023752 9.119436 
1 1 1  -11  -17    9 o   61.328   3.1856   49.760   5.0845   51.168   8.0222   48.815   6.5735   61.603   5.0304   60.456   4.1894 1.147415 6.546444 
1 1 1  -11  -17   10 o  121.550   4.5937  197.325   14.582  197.325   14.582   0.0000   0.0000  121.550   4.5937  ?   ?  0.000000 4.593680 
1 1 1  -11  -17   12 f   29.828   4.1843   12.076   3.1697   12.037   5.1434   12.101   4.0249   29.003   6.8922   29.504   5.4236 -0.5008984 8.770286 
1 1 1  -11  -17   13 o   25.186   4.6956   8.7674   2.9749   15.447   5.1090   5.3410   3.6592   33.154   6.1263   19.807   6.2930 13.34719 8.782577 
1 1 1  -11  -17   14 o   40.904   3.4917   22.365   3.6942   20.338   5.5496   23.978   4.9503   38.251   5.7321   42.024   4.5851 -3.773640 7.340320 
1 1 1  -11  -17   15 o   20.482   5.2620   5.9141   2.8296   8.9448   4.6916   4.1814   3.5475   24.894   6.9506   18.021   6.2136 6.872259 9.323103 
1 1 1  -11  -17   16 o   17.132   5.0309   4.0751   2.3988   2.9694   3.8830   4.7576   3.0505   16.750   6.3891   18.531   5.7255 -1.780569 8.579151 
1 1 1  -11  -17   17 o   32.219   3.7206   14.064   3.0730   9.1584   4.6072   17.996   4.1244   25.005   6.8521   36.236   4.4521 -11.23053 8.171448 
1 1 1  -11  -17   18 o   12.066   4.7471   1.2424   2.1939   3.2524   3.6968   0.1496   2.7257   16.775   6.2703   11.735   5.0155 5.039726 8.029376 
1 1 1  -11  -17   19 o   22.696   4.2442   7.1940   2.4231   4.3196   3.6227   9.5210   3.2595   18.022   6.2755   25.919   4.9965 -7.897610 8.021627 
1 1 1  -11  -17   20 o   22.701   4.4993   7.2688   2.5731   7.5551   3.3110   6.8321   4.0886   22.794   5.6020   21.579   6.6220 1.215784 8.673715 
1 1 1  -11  -17   21 o   28.847   3.8582   11.468   2.8337   10.861   3.7463   12.278   4.3321   27.398   5.4279   28.921   5.9347 -1.523182 8.042571 
1 1 1  -11  -16    1 o   45.206   3.8713   27.184   4.5262   25.428   6.9004   28.510   5.9965   43.055   6.3256   46.009   5.0752 -2.954021 8.109941 
1 1 1  -11  -16    2 o   21.270   5.9030   6.2431   3.3947   6.6202   5.3888   5.9950   4.3710   22.665   7.6615   21.297   6.8897 1.368500 10.30373 
1 1 1  -11  -16    3 o  131.186   3.2137  226.380   11.010  224.192   16.194  228.261   15.014  129.979   4.7708  131.319   4.3779 -1.340485 6.475070 
1 1 1  -11  -16    4 o   90.224   3.1469  107.033   7.4149  101.505   10.822  111.924   10.180   87.352   4.7619   92.005   4.2369 -4.653122 6.373888 
1 1 1  -11  -16    5 f   55.308   3.4457   40.426   4.9522   36.908   7.5712   43.057   6.5467   52.308   5.6313   56.867   4.4436 -4.559036 7.173347 
1 1 1  -11  -16    6 o   44.764   3.6461   26.580   4.2254   20.415   6.3571   31.460   5.6555   38.472   6.5628   48.537   4.5134 -10.06572 7.965006 
1 1 1  -11  -16    7 o   90.437   3.0614  107.517   7.2304   97.318   10.399  117.061   10.060   85.539   4.6728   94.118   4.0930 -8.578110 6.211895 
1 1 1  -11  -16    8 o   15.539   5.4588   2.8652   2.7440   7.4619   4.4132  -0.0321   3.5037   23.270   6.8210   13.274   5.6801 9.995233 8.876363 
1 1 1  -11  -16   11 o   96.737   2.9704  123.164   7.5041  117.507   10.929  128.209   10.322   94.029   4.4506   98.377   4.0177 -4.348091 5.995784 
1 1 1  -11  -16   12 o   23.192   4.9309   7.4477   2.8945   5.7581   4.6314   8.5305   3.7078   21.042   7.1027   24.680   5.8432 -3.638609 9.197365 
1 1 1  -11  -16   13 o   57.777   4.8017   44.911   7.1793   44.911   7.1793   0.0000   0.0000   57.777   4.8017  ?   ?  0.000000 4.801651 
1 1 1  -11  -16   14 f   23.610   4.4522   7.6699   2.6444   11.342   4.4611   5.6803   3.2836   28.360   6.1966   20.234   5.8701 8.125587 8.535514 
1 1 1  -11  -16   15 o   42.139   3.2686   23.622   3.5689   17.836   5.3043   28.407   4.8240   35.807   5.8763   46.018   4.0556 -10.21091 7.139963 
1 1 1  -11  -16   16 o   11.558   4.7405   0.6773   2.2873  -5.0274   3.8730   3.7327   2.8344   10.475   5.0095   16.853   5.5536 -6.378103 7.479145 
1 1 1  -11  -16   17 o   15.639   5.1438   3.2096   2.4319   0.7463   3.8355   4.8657   3.1450   14.400   6.0421   18.795   5.8145 -4.395155 8.385365 
1 1 1  -11  -16   18 o   50.902   2.9156   34.423   3.8596   37.312   5.8436   32.188   5.1403   52.486   4.3011   48.820   4.0689 3.666103 5.920734 
1 1 1  -11  -16   19 f   23.553   4.1536   7.6761   2.4615   9.1144   3.8691   6.6981   3.1905   25.130   5.9818   21.624   5.6039 3.505348 8.196705 
1 1 1  -11  -16   20 o   32.583   3.1840   14.280   2.6747   12.005   3.9279   16.247   3.6522   29.072   5.3714   34.444   4.1434 -5.371469 6.783735 
1 1 1  -11  -15    1 o   25.099   5.6105   8.6947   3.5851   6.8325   5.6452   9.9534   4.6412   23.173   7.8416   26.755   6.6667 -3.581524 10.29247 
1 1 1  -11  -15    2 o   46.411   3.9010   28.560   4.6844   36.962   7.8794   23.967   5.8256   52.398   5.8585   42.171   5.4149 10.22733 7.977621 
1 1 1  -11  -15    3 o   56.083   3.5289   41.510   5.1422   47.598   8.0329   37.283   6.6933   59.718   5.2027   52.870   4.9035 6.847980 7.149312 
1 1 1  -11  -15    4 o   45.115   3.9842   27.009   4.6460   26.189   7.1454   27.610   6.1151   43.864   6.4284   45.354   5.2605 -1.490112 8.306510 
1 1 1  -11  -15    5 o   77.910   3.1648   79.688   6.4392   85.665   9.9573   75.392   8.4420   80.369   4.7654   75.490   4.2999 4.878983 6.418630 
1 1 1  -11  -15    6 o   15.969   5.6871   2.9275   2.9877  -3.5635   4.9285   6.6987   3.7566   13.364   6.1466   22.113   6.2356 -8.749636 8.755738 
1 1 1  -11  -15    7 o  117.125   3.0703  180.063   9.3913  167.454   13.253  192.781   13.310  112.613   4.5063  120.914   4.2151 -8.300613 6.170393 
1 1 1  -11  -15    9 o   31.656   4.2914   13.460   3.4563   12.231   5.2443   14.404   4.5956   29.622   6.9064   32.472   5.6229 -2.850550 8.905943 
1 1 1  -11  -15   10 o   71.780   3.0529   67.668   5.7228   63.407   8.5662   71.103   7.6910   69.038   4.7807   73.316   4.0324 -4.277489 6.254205 
1 1 1  -11  -15   11 o   10.555   4.6964  -0.9529   2.6050  -8.6615   4.3481   3.3629   3.2535   9.9361   4.8771   16.861   5.9422 -6.925032 7.687357 
1 1 1  -11  -15   12 o   69.620   2.9531   63.692   5.3691   58.554   7.9193   68.063   7.3042   66.303   4.6021   71.695   3.9159 -5.392090 6.042710 
1 1 1  -11  -15   13 o   45.313   3.2171   27.168   3.7822   31.990   5.9933   23.977   4.8757   48.831   4.7603   42.282   4.4840 6.548615 6.539683 
1 1 1  -11  -15   14 o   70.538   2.8938   65.466   5.3306   66.376   8.0582   64.758   7.1082   70.548   4.3957   69.831   3.9135 0.7165680 5.885358 
1 1 1  -11  -15   15 o   43.631   3.1567   25.234   3.5725   20.777   5.2668   29.032   4.8621   39.014   5.3070   46.606   4.0345 -7.592251 6.666458 
1 1 1  -11  -15   16 o   16.561   4.9984   3.7188   2.3428   3.9113   3.8091   3.6017   2.9712   18.016   6.4209   16.815   5.6890 1.201443 8.578592 
1 1 1  -11  -15   17 o   38.449   3.2127   19.677   3.1963   17.998   5.0143   20.826   4.1482   36.104   5.4912   39.335   4.0984 -3.231174 6.851992 
1 1 1  -11  -15   18 f   29.774   3.4662   11.917   2.6447   11.080   4.3382   12.411   3.3364   27.929   6.1171   30.152   4.3640 -2.222921 7.514177 
1 1 1  -11  -15   19 o   8.9107   3.9136  -0.3943   1.7539   3.2058   3.2394  -1.8874   2.0861   16.375   5.9116   8.3536   3.8961 8.021121 7.080001 
1 1 1  -11  -15   21 o   11.764   4.6926   1.0632   2.1714   0.8780   2.7959   1.3445   3.4469   12.673   5.2246   14.259   5.8305 -1.585213 7.828856 
1 1 1  -11  -15   22 o   37.196   4.3778   19.069   4.1712   0.0000   0.0000   19.069   4.1712  ?   ?    37.196   4.3778 0.000000 4.377845 
1 1 1  -11  -14    1 o   14.177   5.9412   0.4748   3.7012   0.0000   0.0000   0.4748   3.7012  ?   ?    14.177   5.9412 0.000000 5.941206 
1 1 1  -11  -14    2 o   65.776   3.3142   56.919   5.6747   59.725   8.6615   54.808   7.5113   67.074   4.9803   64.338   4.4988 2.736015 6.711355 
1 1 1  -11  -14    3 o   73.206   3.1232   70.286   5.9710   77.012   9.1171   65.235   7.9014   76.300   4.5969   70.255   4.3276 6.044449 6.313500 
1 1 1  -11  -14    4 o   53.566   3.3980   37.810   4.7288   38.278   7.2536   37.463   6.2362   53.565   5.2530   53.130   4.5381 0.4344940 6.941726 
1 1 1  -11  -14    5 o  111.579   3.0629  163.251   8.9251  162.873   13.020  163.585   12.258  111.184   4.4842  111.486   4.2103 -0.3017120 6.150978 
1 1 1  -11  -14    8 o  231.422   3.7630  703.912   22.742  701.263   32.405  706.484   31.925  230.197   5.3904  231.109   5.2896 -0.9123993 7.552225 
1 1 1  -11  -14    9 o   68.052   3.0731   60.743   5.4615   61.037   8.2019   60.509   7.3204   67.864   4.6560   67.669   4.1626 0.1948853 6.245453 
1 1 1  -11  -14   10 o   92.086   2.9363  111.207   7.0612  113.922   10.557  109.009   9.4988   92.963   4.3485   91.003   3.9968 1.959671 5.906281 
1 1 1  -11  -14   11 o   29.823   4.3865   11.976   3.3143   10.508   5.0043   13.122   4.4235   27.490   6.9630   30.971   5.6784 -3.480856 8.984849 
1 1 1  -11  -14   12 o   84.431   2.9139   93.534   6.4249   95.442   9.7327   92.060   8.5535   84.915   4.4040   83.600   3.9178 1.314415 5.894435 
1 1 1  -11  -14   13 f   86.907   2.8293   99.114   6.4213  100.551   9.5468   97.926   8.6774   87.277   4.1886   86.202   3.8546 1.075012 5.692281 
1 1 1  -11  -14   14 o   18.607   5.2004   4.7389   2.6250   7.2876   4.3556   3.2852   3.2895   23.040   6.7829   16.783   5.9685 6.256325 9.034959 
1 1 1  -11  -14   15 o   17.545   5.0645   4.1942   2.4497   1.2660   4.0134   5.9329   3.0926   15.373   6.2894   20.708   5.5889 -5.334636 8.413841 
1 1 1  -11  -14   16 o   49.165   3.0189   31.946   3.8575   26.690   5.7372   36.283   5.2112   44.429   5.0335   52.221   3.8484 -7.791393 6.336059 
1 1 1  -11  -14   17 o  109.014   2.7294  156.374   7.7704  147.415   11.027  165.210   10.952  105.381   4.0067  111.671   3.7553 -6.290115 5.491449 
1 1 1  -11  -14   18 o   51.298   2.7919   34.773   3.7262   32.285   5.6294   36.713   4.9710   48.975   4.4500   52.498   3.6485 -3.523018 5.754461 
1 1 1  -11  -14   20 o   14.857   4.5158   2.9953   1.9074   7.2617   3.5506   1.2648   2.2613   22.580   5.9410   12.289   4.8244 10.29175 7.653115 
1 1 1  -11  -14   21 o   22.735   5.7471   7.4038   3.4141   7.4038   3.4141   0.0000   0.0000   22.735   5.7471  ?   ?  0.000000 5.747126 
1 1 1  -11  -13    1 o   22.479   7.4005   6.4728   5.0336   6.4728   5.0336   0.0000   0.0000   22.479   7.4005  ?   ?  0.000000 7.400487 
1 1 1  -11  -13    2 o   85.371   3.1473   95.530   7.0169   77.557   9.6410  115.775   10.232   76.574   4.8461   93.847   4.1750 -17.27339 6.396513 
1 1 1  -11  -13    3 o  134.161   3.1590  235.918   11.068  236.964   16.027  234.964   15.304  134.181   4.5737  133.656   4.3844 0.5248108 6.335770 
1 1 1  -11  -13    4 o   68.319   3.1618   61.177   5.6412   64.642   8.4737   58.419   7.5599   69.920   4.6675   66.506   4.3772 3.414604 6.398847 
1 1 1  -11  -13    6 o  128.598   3.0689  216.717   10.306  206.376   14.672  226.790   14.480  125.236   4.4861  131.342   4.2216 -6.105675 6.160154 
1 1 1  -11  -13    7 o   45.718   5.4208   27.978   6.3461   27.978   6.3461   0.0000   0.0000   45.718   5.4208  ?   ?  0.000000 5.420801 
1 1 1  -11  -13    8 o   92.412   2.9645  111.906   7.1544  113.764   10.574  110.338   9.7164   92.987   4.3541   91.621   4.0608 1.365784 5.953885 
1 1 1  -11  -13    9 o   44.532   3.4403   26.175   3.9700   21.903   5.9002   29.709   5.3664   40.286   5.7731   47.311   4.3936 -7.025024 7.254820 
1 1 1  -11  -13   10 o  100.449   4.2531  132.792   11.157  132.792   11.157   0.0000   0.0000  100.449   4.2531  ?   ?  0.000000 4.253137 
1 1 1  -11  -13   11 o   84.279   2.8712   93.095   6.3194  100.259   9.6695   87.754   8.3492   87.270   4.2427   81.696   3.9134 5.574333 5.771951 
1 1 1  -11  -13   12 o   82.581   2.8473   89.391   6.1405   86.854   8.9942   91.606   8.4038   81.098   4.2617   83.464   3.8555 -2.365898 5.746910 
1 1 1  -11  -13   13 o   44.400   3.3191   26.031   3.8207   25.955   5.8361   26.087   5.0544   43.989   5.1795   44.258   4.4326 -0.2689209 6.817314 
1 1 1  -11  -13   14 o  110.583   2.8457  160.408   8.2182  150.589   11.700  169.968   11.546  106.861   4.1926  113.607   3.8915 -6.745255 5.720335 
1 1 1  -11  -13   15 o   34.652   3.7019   15.990   3.2982   13.584   5.0703   17.755   4.3425   31.311   6.4164   36.336   4.6855 -5.025101 7.945072 
1 1 1  -11  -13   16 o   43.532   3.0304   25.029   3.4236   21.475   5.1869   27.773   4.5574   39.872   5.0980   45.714   3.8534 -5.841839 6.390519 
1 1 1  -11  -13   17 o   75.450   2.6577   74.789   5.2368   70.113   7.5412   79.143   7.2778   72.672   3.9888   77.419   3.5996 -4.746918 5.372874 
1 1 1  -11  -13   18 o   27.414   3.5902   10.102   2.5086   10.018   4.0423   10.155   3.1991   26.739   5.9429   27.233   4.6660 -0.4946537 7.555804 
1 1 1  -11  -13   19 o   47.589   2.7568   29.924   3.4114   23.951   5.0563   34.915   4.6219   42.067   4.6819   51.247   3.4740 -9.179558 5.830007 
1 1 1  -11  -13   20 o   14.593   5.6277   2.0100   3.0344   2.0100   3.0344   0.0000   0.0000   14.593   5.6277  ?   ?  0.000000 5.627693 
1 1 1  -11  -13   21 f   28.482   3.0806   10.863   2.2549   12.629   3.6608   9.7827   2.8623   30.251   4.7936   26.711   4.2453 3.540384 6.403202 
1 1 1  -11  -13   22 o   42.569   2.6491   24.044   2.9304   26.137   3.8963   21.318   4.4465   44.168   3.4042   39.525   4.3814 4.642353 5.548456 
1 1 1  -11  -13   23 o   44.466   2.0806   26.045   2.4161   39.114   3.6448   15.801   3.2270   54.369   2.5670   34.140   3.6775 20.22885 4.484851 
1 1 1  -11  -12    1 o  105.445   3.0682  145.648   8.4490  146.097   12.251  145.241   11.668  105.421   4.4498  105.143   4.2494 0.2781830 6.152878 
1 1 1  -11  -12    2 o   48.325   4.9804   31.066   6.1953   0.0000   0.0000   31.066   6.1953  ?   ?    48.325   4.9804 0.000000 4.980375 
1 1 1  -11  -12    5 o  115.764   2.9939  175.515   9.0512  165.587   12.638  185.970   12.969  112.262   4.3108  118.994   4.1733 -6.731903 5.999938 
1 1 1  -11  -12    6 f   55.647   3.2337   40.713   4.6791   44.390   6.9381   37.645   6.3371   57.916   4.6258   53.310   4.5968 4.606380 6.521423 
1 1 1  -11  -12    7 o   30.270   4.2613   12.271   3.2754   12.550   5.1962   12.087   4.2191   30.187   6.7594   29.788   5.6298 0.3990746 8.796857 
1 1 1  -11  -12    8 o   30.645   4.3797   12.589   3.4053   13.657   5.1574   11.764   4.5343   31.553   6.4759   29.292   6.1245 2.260576 8.913275 
1 1 1  -11  -12    9 o  131.360   2.9934  226.043   10.269  220.179   14.489  231.962   14.557  129.427   4.2865  132.863   4.1953 -3.436157 5.997922 
1 1 1  -11  -12   10 o   54.944   3.0513   39.677   4.3609   42.337   6.5732   37.586   5.8284   56.554   4.4875   53.310   4.2210 3.244228 6.160685 
1 1 1  -11  -12   11 o   90.071   2.8074  106.266   6.6038  110.123   9.7106  102.947   9.0073   91.536   4.0622   88.526   3.8961 3.009964 5.628588 
1 1 1  -11  -12   12 o   66.337   2.8637   57.661   4.9612   61.139   7.4863   54.938   6.6248   68.040   4.2341   64.533   3.9500 3.507729 5.790519 
1 1 1  -11  -12   13 o   60.661   2.9088   48.232   4.6081   48.171   6.9782   48.279   6.1363   60.308   4.4624   60.476   3.9062 -0.1672974 5.930545 
1 1 1  -11  -12   14 o  106.500   2.7788  148.652   7.7286  150.041   11.274  147.420   10.616  106.777   4.0429  105.881   3.8391 0.8961868 5.575317 
1 1 1  -11  -12   15 o  122.047   2.8435  195.340   9.0629  203.750   13.407  188.265   12.298  124.350   4.1286  119.580   3.9381 4.769829 5.705639 
1 1 1  -11  -12   16 o   24.020   4.2870   7.8388   2.5905   4.4294   4.1597   9.9988   3.3109   19.196   6.7222   27.087   4.8591 -7.890430 8.294545 
1 1 1  -11  -12   17 o   44.332   4.6319   26.316   5.2834   26.316   5.2834   0.0000   0.0000   44.332   4.6319  ?   ?  0.000000 4.631919 
1 1 1  -11  -12   19 o   10.558   4.2017   0.7851   1.7369   0.5696   3.1068   0.8831   2.0949   13.085   5.4603   11.482   4.5993 1.602672 7.139195 
1 1 1  -11  -12   20 o   21.512   3.5722   6.2866   1.9365   8.1429   3.3594   5.3628   2.3698   24.113   5.4614   19.640   4.6858 4.473291 7.196084 
1 1 1  -11  -12   21 o   45.867   3.7487   28.152   4.4511   28.152   4.4511   0.0000   0.0000   45.867   3.7487  ?   ?  0.000000 3.748718 
1 1 1  -11  -12   22 o   26.942   3.6984   9.8459   2.5335   10.201   2.9229   8.7733   5.0805   27.279   4.2405   24.638   7.3437 2.641014 8.480125 
1 1 1  -11  -11    1 o   55.119   3.4365   39.971   4.9221   36.382   7.1591   43.188   6.7784   52.291   5.3164   57.143   4.5807 -4.851959 7.017630 
1 1 1  -11  -11    3 o  103.185   3.0206  139.420   8.1395  126.769   11.212  153.519   11.836   98.241   4.3700  108.136   4.1912 -9.894707 6.054956 
1 1 1  -11  -11    4 o  169.970   3.2654  378.480   14.494  378.468   20.703  378.492   20.299  169.675   4.6721  169.703   4.5803 -0.2758789E-01 6.542823 
1 1 1  -11  -11    5 o  151.774   3.1465  301.714   12.471  293.013   17.469  310.758   17.811  149.335   4.4793  153.799   4.4344 -4.464752 6.303005 
1 1 1  -11  -11    6 o   60.968   3.0883   48.805   4.9011   51.937   7.2601   46.182   6.6434   62.717   4.4617   59.142   4.3314 3.575249 6.218383 
1 1 1  -11  -11    7 f  153.008   3.1162  306.635   12.452  309.724   17.922  303.752   17.313  153.528   4.4699  152.064   4.3596 1.464127 6.243910 
1 1 1  -11  -11    8 o   95.605   2.8857  119.671   7.2049  121.341   10.471  118.169   9.9290   96.130   4.1710   94.885   4.0069 1.244469 5.783852 
1 1 1  -11  -11    9 f   76.451   2.8735   76.525   5.7370   75.602   8.2336   77.397   7.9983   75.760   4.1777   76.684   4.0078 -0.9232788 5.789279 
1 1 1  -11  -11   10 o   70.799   2.8853   65.635   5.3347   65.356   7.6517   65.899   7.4415   70.418   4.1795   70.732   4.0454 -0.3134842 5.816669 
1 1 1  -11  -11   11 o   40.247   3.4307   21.390   3.5714   23.869   5.3608   19.412   4.7890   42.293   4.9471   38.087   4.9306 4.206577 6.984544 
1 1 1  -11  -11   12 o   57.393   2.9564   43.265   4.4162   42.236   6.3947   44.203   6.1061   56.508   4.3672   57.865   4.0665 -1.357410 5.967324 
1 1 1  -11  -11   13 o   16.215   5.1926   3.3905   2.4876   3.0689   3.7647   3.6398   3.3142   17.151   6.3440   17.396   6.0054 -0.2446651 8.735645 
1 1 1  -11  -11   14 o  105.114   2.7540  144.748   7.5600  134.660   10.528  155.489   10.863  101.202   3.9835  108.777   3.8239 -7.574928 5.521786 
1 1 1  -11  -11   15 o   66.609   2.7783   58.142   4.8329   53.431   7.0131   62.402   6.6693   63.564   4.2493   68.810   3.7253 -5.245762 5.651030 
1 1 1  -11  -11   16 o   36.093   3.2598   17.242   3.0395   18.863   4.8208   16.172   3.9159   37.433   5.0611   34.747   4.4151 2.686634 6.716296 
1 1 1  -11  -11   18 o   81.296   2.5370   86.684   5.3862   92.635   8.0483   81.857   7.2488   83.836   3.6761   78.838   3.5208 4.997719 5.090099 
1 1 1  -11  -11   19 o   38.078   2.8189   19.163   2.7832   19.072   4.3534   19.226   3.6195   37.637   4.5196   37.979   3.6962 -0.3417587 5.838531 
1 1 1  -11  -11   20 o   59.941   2.4358   47.195   3.8128   49.574   5.6566   45.214   5.1617   61.127   3.5588   58.410   3.3986 2.717918 4.920929 
1 1 1  -11  -11   21 o   12.956   3.9761   2.2372   1.4740   1.2196   2.6527   2.6918   1.7729   12.983   5.1843   14.186   4.3618 -1.203168 6.775097 
1 1 1  -11  -11   22 o   43.971   2.1703   25.408   2.4922   24.947   3.6398   25.816   3.4194   43.283   3.2436   44.099   2.9867 -0.8158760 4.409285 
1 1 1  -11  -10    2 o   58.824   3.2607   45.459   4.9895   50.732   7.3476   40.947   6.7971   61.980   4.5717   55.623   4.7239 6.356281 6.573849 
1 1 1  -11  -10    3 o  130.975   4.3228  225.201   14.786   0.0000   0.0000  225.201   14.786  ?   ?   130.975   4.3228 0.000000 4.322788 
1 1 1  -11  -10    4 o  103.451   4.2439  140.469   11.466  140.469   11.466   0.0000   0.0000  103.451   4.2439  ?   ?  0.000000 4.243919 
1 1 1  -11  -10    5 o   78.517   2.9659   80.705   6.0815   87.223   8.9332   75.074   8.3024   81.414   4.2160   75.514   4.2270 5.900261 5.970140 
1 1 1  -11  -10    6 o   68.729   2.9871   61.841   5.3614   53.880   7.2958   71.188   7.9052   63.907   4.3983   73.538   4.1330 -9.631641 6.035450 
1 1 1  -11  -10    7 o   93.509   2.8595  114.454   6.9830  112.534   9.9100  116.349   9.8414   92.603   4.0979   94.170   4.0017 -1.567505 5.727674 
1 1 1  -11  -10    8 o   32.552   3.9935   14.109   3.3236   13.650   4.8621   14.511   4.5537   31.634   6.1066   32.749   5.5208 -1.114996 8.232254 
1 1 1  -11  -10    9 o  165.721   3.1206  359.690   13.506  368.549   19.465  351.467   18.755  167.490   4.4502  163.576   4.3903 3.914200 6.251289 
1 1 1  -11  -10   10 o   47.616   3.1490   29.827   3.8937   29.169   5.5654   30.458   5.4494   46.886   4.6047   47.952   4.4007 -1.066490 6.369433 
1 1 1  -11  -10   11 o   68.215   2.8686   60.925   5.1103   56.059   7.1391   66.040   7.3185   65.199   4.2154   70.824   3.9729 -5.624863 5.792481 
1 1 1  -11  -10   12 o  141.653   2.9206  262.767   10.804  267.053   15.459  258.674   15.107  142.593   4.1513  140.344   4.1217 2.249146 5.849915 
1 1 1  -11  -10   13 o   72.601   2.7414   69.012   5.1976   72.052   7.5365   66.253   7.1777   73.978   3.9149   70.934   3.8895 3.044106 5.518576 
1 1 1  -11  -10   14 o   66.517   2.7656   57.945   4.8042   61.384   7.0136   54.906   6.5942   68.245   3.9522   64.534   3.9315 3.710762 5.574630 
1 1 1  -11  -10   15 o   93.799   2.6704  115.233   6.5414  111.699   9.2382  118.787   9.2636   92.200   3.8368   95.097   3.7301 -2.896751 5.351100 
1 1 1  -11  -10   17 o   64.793   2.5745   55.008   4.3563   55.813   6.3654   54.299   5.9746   65.032   3.7642   64.173   3.5792 0.8585052 5.194207 
1 1 1  -11  -10   18 f   57.412   2.5999   43.214   3.8982   46.710   5.9044   40.513   5.1901   59.431   3.8246   55.371   3.6089 4.059475 5.258460 
1 1 1  -11  -10   19 o   22.236   3.6688   6.6859   2.0561   5.9799   3.2915   7.1376   2.6331   20.842   5.8227   22.816   4.5782 -1.973879 7.407027 
1 1 1  -11  -10   20 o   96.387   2.4234  121.949   6.1001  120.636   8.7007  123.219   8.5547   95.600   3.4850   96.646   3.3895 -1.045990 4.861453 
1 1 1  -11  -10   21 o   43.945   2.4000   25.444   2.7439   24.499   3.9682   26.309   3.7982   42.884   3.5759   44.515   3.2905 -1.631504 4.859498 
1 1 1  -11  -10   22 o   56.942   3.0395   42.937   4.5035   42.937   4.5035   0.0000   0.0000   56.942   3.0395  ?   ?  0.000000 3.039490 
1 1 1  -11   -9    1 o   83.416   3.0262   91.082   6.5924   96.860   9.5085   85.734   9.1481   85.919   4.2377   80.707   4.3565 5.211899 6.077548 
1 1 1  -11   -9    2 f   58.945   3.2935   45.641   5.0496   42.016   7.3047   48.959   6.9882   56.317   5.0193   60.916   4.4229 -4.599144 6.689973 
1 1 1  -11   -9    3 f  130.670   4.3191  224.058   14.739  224.058   14.739   0.0000   0.0000  130.670   4.3191  ?   ?  0.000000 4.319149 
1 1 1  -11   -9    4 o  169.309   3.2316  375.344   14.289  368.057   20.002  382.937   20.419  167.425   4.5746  170.775   4.5784 -3.349930 6.472135 
1 1 1  -11   -9    5 o  111.049   2.9430  161.399   8.5350  161.089   12.133  161.703   12.009  110.809   4.1927  111.027   4.1416 -0.2174988 5.893390 
1 1 1  -11   -9    6 f   65.796   2.9463   56.663   5.0625   51.109   7.0055   62.733   7.3241   62.254   4.3361   69.037   4.0805 -6.783100 5.954165 
1 1 1  -11   -9    7 o   86.029   2.8225   96.856   6.3412   92.725   8.8990  101.116   9.0382   84.076   4.0530   87.809   3.9414 -3.732719 5.653448 
1 1 1  -11   -9    8 o  102.931   2.8401  138.662   7.6345  136.723   10.767  140.622   10.827  102.090   4.0386  103.539   4.0040 -1.449455 5.687026 
1 1 1  -11   -9    9 o  111.608   2.8174  163.027   8.2117  159.972   11.457  166.254   11.776  110.431   3.9726  112.574   4.0057 -2.142914 5.641519 
1 1 1  -11   -9   10 o   23.934   4.8459   7.8014   2.9250   6.7993   4.1848   8.7585   4.0899   22.500   6.6556   25.257   6.2375 -2.757473 9.121590 
1 1 1  -11   -9   11 o  138.360   2.9228  250.633   10.561  254.462   15.006  246.875   14.866  139.230   4.1270  137.134   4.1510 2.095673 5.853451 
1 1 1  -11   -9   12 o   66.570   2.7696   58.008   4.8149   61.633   6.8969   54.562   6.7249   68.430   3.8753   64.350   4.0218 4.079376 5.585056 
1 1 1  -11   -9   13 o  177.646   3.1361  413.432   14.549  426.477   20.975  401.335   20.199  180.124   4.4590  174.743   4.4262 5.381592 6.282834 
1 1 1  -11   -9   14 o   31.634   3.6517   13.301   2.9614   19.200   4.5274   8.8902   3.9151   37.920   4.6706   25.430   5.9934 12.48971 7.598359 
1 1 1  -11   -9   15 o  134.470   3.2904  237.101   11.555  237.059   20.107  237.122   14.119  133.884   5.7508  134.336   4.0246 -0.4524078 7.019159 
1 1 1  -11   -9   17 o   67.374   2.5978   59.460   4.5709   56.511   6.4695   62.398   6.4588   65.456   3.8010   68.825   3.6060 -3.369064 5.239363 
1 1 1  -11   -9   18 o   25.138   3.7093   8.4872   2.3619   8.6278   3.5679   8.3776   3.1512   25.015   5.6011   24.724   5.0512 0.2910213 7.542352 
1 1 1  -11   -9   19 o   82.545   2.4427   89.304   5.2656   81.378   7.2605   98.099   7.6479   78.636   3.5355   86.364   3.3909 -7.728798 4.898786 
1 1 1  -11   -9   20 o   86.316   2.3679   97.711   5.3378   97.764   7.5878   97.659   7.5102   86.147   3.3727   86.109   3.3397 0.3867340E-01 4.746490 
1 1 1  -11   -9   21 o   81.755   2.2666   87.711   4.8394   87.276   6.8965   88.133   6.7927   81.341   3.2466   81.756   3.1815 -0.4149933 4.545549 
1 1 1  -11   -9   22 o   76.747   2.1261   77.309   4.2613   72.189   5.9821   82.583   6.0716   73.948   3.0976   79.137   2.9379 -5.188377 4.269230 
1 1 1  -11   -8    1 o  131.734   3.0478  227.119   10.485  235.804   15.094  219.020   14.576  134.077   4.3108  129.216   4.3195 4.860748 6.102551 
1 1 1  -11   -8    2 o  115.992   2.9926  176.062   9.0650  181.435   12.990  170.961   12.657  117.620   4.2288  114.173   4.2448 3.447388 5.991796 
1 1 1  -11   -8    3 o   60.434   3.1346   47.932   4.9301   48.701   6.9541   47.154   6.9905   60.770   4.4120   59.778   4.5111 0.9914970 6.309966 
1 1 1  -11   -8    4 o   62.551   4.3639   51.573   7.0838   0.0000   0.0000   51.573   7.0838  ?   ?    62.551   4.3639 0.000000 4.363879 
1 1 1  -11   -8    5 o   49.558   3.3435   32.303   4.3019   29.600   6.0935   34.990   6.0742   47.203   5.0202   51.433   4.5698 -4.229557 6.788642 
1 1 1  -11   -8    6 o   78.434   2.8781   80.496   5.8952   84.666   8.4564   76.554   8.2228   80.258   4.0477   76.293   4.1426 3.964439 5.791766 
1 1 1  -11   -8    7 o   83.864   2.8573   92.028   6.2578   97.042   8.9650   87.264   8.7390   86.032   3.9902   81.469   4.1209 4.563499 5.736115 
1 1 1  -11   -8    8 o  208.898   3.4361  571.606   18.745  579.529   26.790  564.005   26.239  210.005   4.8848  207.183   4.8495 2.822327 6.883165 
1 1 1  -11   -8    9 o   90.163   2.7814  106.379   6.5491  122.304   9.8318   93.676   8.7807   96.577   3.8982   84.514   3.9784 12.06281 5.569862 
1 1 1  -11   -8   10 o  137.547   2.9067  247.637   10.441  245.473   14.647  249.874   14.888  136.780   4.1005  137.996   4.1311 -1.215820 5.820636 
1 1 1  -11   -8   11 o   82.170   2.7484   88.363   5.8978   90.147   8.3406   86.579   8.3409   82.906   3.8523   81.241   3.9314 1.664680 5.504159 
1 1 1  -11   -8   12 o  123.787   2.7968  200.570   9.0414  194.313   12.532  207.364   13.058  121.696   3.9431  125.712   3.9774 -4.015205 5.600637 
1 1 1  -11   -8   13 o  132.539   2.8178  229.964   9.7534  237.067   13.987  223.240   13.608  134.400   3.9849  130.420   3.9953 3.979889 5.642901 
1 1 1  -11   -8   14 o  122.860   3.8576  198.087   12.377  198.087   12.377   0.0000   0.0000  122.860   3.8576  ?   ?  0.000000 3.857559 
1 1 1  -11   -8   16 o   95.130   2.5974  118.484   6.4528  117.480   9.0550  119.520   9.1981   94.600   3.6652   95.415   3.6914 -0.8144073 5.201929 
1 1 1  -11   -8   17 o   44.041   4.1053   25.733   4.6673   25.733   4.6673   0.0000   0.0000   44.041   4.1053  ?   ?  0.000000 4.105299 
1 1 1  -11   -8   18 o  123.897   2.6290  201.122   8.5065  206.598   12.154  195.864   11.909  125.361   3.7126  122.056   3.7363 3.305252 5.267170 
1 1 1  -11   -8   19 o   25.325   3.6744   8.6113   2.3592   7.7438   3.3294   9.4861   3.3435   23.687   5.4895   26.338   5.0448 -2.650511 7.455503 
1 1 1  -11   -8   20 o   32.588   2.8395   14.048   2.3924   16.209   3.5194   12.192   3.2618   34.832   3.9382   30.079   4.2726 4.753160 5.810767 
1 1 1  -11   -8   21 o  143.688   2.6232  271.223   9.8433  254.194   13.187  292.650   14.792  138.717   3.6402  148.760   3.8075 -10.04289 5.267605 
1 1 1  -11   -8   22 o   80.534   2.1476   85.105   4.5167   87.510   6.6199   83.009   6.1781   81.446   3.1123   79.358   2.9811 2.088593 4.309680 
1 1 1  -11   -7    1 o  157.738   3.1749  325.639   13.079  310.812   17.860  342.782   19.204  153.935   4.4428  161.640   4.5494 -7.705292 6.358938 
1 1 1  -11   -7    2 o  161.850   3.1982  342.846   13.518  350.478   19.201  335.347   19.034  163.457   4.4981  159.880   4.5588 3.577225 6.404323 
1 1 1  -11   -7    3 o  137.312   3.0556  246.718   10.957  246.635   15.449  246.802   15.543  137.145   4.3135  137.188   4.3382 -0.4325867E-01 6.117702 
1 1 1  -11   -7    4 o  149.114   4.3366  291.585   16.887  291.585   16.887   0.0000   0.0000  149.114   4.3366  ?   ?  0.000000 4.336610 
1 1 1  -11   -7    5 o   59.608   3.0541   46.617   4.7382   49.754   6.7676   43.601   6.6361   61.455   4.2428   57.482   4.4554 3.972610 6.152396 
1 1 1  -11   -7    6 f   96.760   2.8680  122.491   7.2472  128.152   10.465  117.274   10.046   98.875   4.0527   94.584   4.0672 4.290901 5.741612 
1 1 1  -11   -7    7 f   63.727   2.9438   53.140   4.8992   45.726   6.6953   61.685   7.1879   58.879   4.3858   68.479   4.0371 -9.600475 5.960986 
1 1 1  -11   -7    8 o   82.744   2.7937   89.574   6.0369   89.485   8.5494   89.662   8.5255   82.622   3.9623   82.705   3.9473 -0.8283234E-01 5.592920 
1 1 1  -11   -7    9 o  116.954   4.0294  179.354   12.307  179.354   12.307   0.0000   0.0000  116.954   4.0294  ?   ?  0.000000 4.029370 
1 1 1  -11   -7   10 o  178.777   3.1852  418.495   14.871  419.556   20.926  417.412   21.138  178.762   4.4824  178.292   4.5398 0.4697876 6.379798 
1 1 1  -11   -7   12 o  199.793   3.3345  522.953   17.398  544.227   25.212  503.612   24.040  203.471   4.7448  195.743   4.7027 7.728119 6.680450 
1 1 1  -11   -7   13 o   93.766   2.6758  115.061   6.5524  111.953   9.1668  118.307   9.3697   92.387   3.7994   94.975   3.7776 -2.587898 5.357770 
1 1 1  -11   -7   14 o   64.952   3.8578   55.546   6.5143   55.546   6.5143   0.0000   0.0000   64.952   3.8578  ?   ?  0.000000 3.857801 
1 1 1  -11   -7   16 o  219.977   3.4233  634.630   19.666  648.145   28.180  621.800   27.458  221.814   4.8648  217.269   4.8393 4.544724 6.861834 
1 1 1  -11   -7   17 o  200.204   3.2297  525.657   16.886  536.097   24.159  515.684   23.612  201.736   4.5857  197.865   4.5695 3.871857 6.473666 
1 1 1  -11   -7   18 o  107.284   2.5957  150.764   7.2725  155.566   10.308  146.004   10.262  108.816   3.6273  105.401   3.7281 3.415527 5.201565 
1 1 1  -11   -7   19 o   37.441   2.8592   18.491   2.7745   18.271   3.8723   18.723   3.9773   37.024   4.0722   37.474   4.1329 -0.4496651 5.802034 
1 1 1  -11   -7   20 o   55.352   2.4830   40.164   3.5892   43.020   5.0154   37.166   5.1387   57.094   3.3788   52.987   3.7375 4.106304 5.038387 
1 1 1  -11   -7   21 o   31.194   2.8101   12.888   2.2646   13.897   3.3063   11.996   3.1082   32.175   4.0228   29.844   4.0961 2.330976 5.741212 
1 1 1  -11   -7   22 o   65.597   2.2099   56.464   3.7858   56.403   5.4618   56.521   5.2523   65.386   3.1985   65.481   3.0715 -0.9420776E-01 4.434456 
1 1 1  -11   -7   23 o   50.093   2.1516   32.949   2.8147   30.919   4.0446   34.855   3.9195   48.255   3.2281   51.318   2.9368 -3.063080 4.364082 
1 1 1  -11   -6    1 o  145.602   3.1162  277.379   11.849  294.723   17.183  261.651   16.362  149.938   4.3882  141.269   4.4350 8.668671 6.239063 
1 1 1  -11   -6    2 o  220.943   3.6127  639.125   20.845  657.332   30.098  622.342   28.898  223.760   5.1507  217.739   5.0820 6.021225 7.235754 
1 1 1  -11   -6    3 o  178.271   3.2748  415.890   15.246  418.740   21.538  413.029   21.583  178.687   4.6156  177.458   4.6573 1.229752 6.556980 
1 1 1  -11   -6    4 f  220.862   3.5957  638.661   20.739  668.636   30.380  612.500   28.381  225.667   5.1550  216.014   5.0310 9.652542 7.203129 
1 1 1  -11   -6    5 o   99.449   3.3354  129.447   8.6625  137.315   15.582  125.928   10.421  102.008   5.8741   98.031   4.0706 3.976921 7.146660 
1 1 1  -11   -6    6 f   73.011   2.9061   69.735   5.5411   78.221   8.1328   62.384   7.5700   77.153   4.0505   68.856   4.2303 8.297333 5.856802 
1 1 1  -11   -6    7 o   83.289   2.8395   90.748   6.1762   89.771   8.7239   91.731   8.7451   82.761   4.0364   83.662   4.0026 -0.9014587 5.684452 
1 1 1  -11   -6    8 o  107.943   2.8200  152.431   7.9495  154.490   11.209  150.347   11.276  108.570   3.9532  107.096   4.0318 1.473709 5.646492 
1 1 1  -11   -6    9 o   62.825   2.9292   51.648   4.8060   46.823   6.5071   57.438   7.1287   59.605   4.2073   66.054   4.1537 -6.448296 5.912236 
1 1 1  -11   -6   10 o  161.607   3.0577  341.845   12.905  344.810   18.265  338.889   18.234  162.113   4.3144  160.710   4.3446 1.403244 6.122886 
1 1 1  -11   -6   11 o   82.645   2.7015   89.364   5.8306   87.508   8.1184   91.340   8.3793   81.702   3.8049   83.468   3.8441 -1.766365 5.408735 
1 1 1  -11   -6   12 f  181.943   3.1752  433.517   15.087  445.022   21.618  422.593   21.065  184.072   4.4971  179.374   4.4968 4.698547 6.359632 
1 1 1  -11   -6   13 o   67.200   2.7365   59.100   4.8025   55.156   6.6393   63.428   6.9551   64.720   3.9470   69.434   3.8507 -4.713303 5.514259 
1 1 1  -11   -6   14 o  148.623   2.9397  289.223   11.410  302.235   16.592  277.548   15.716  151.714   4.1877  145.396   4.1390 6.318787 5.887970 
1 1 1  -11   -6   16 o  111.693   2.6448  163.307   7.7145  160.402   10.685  166.469   11.149  110.563   3.7008  112.621   3.7908 -2.058151 5.297714 
1 1 1  -11   -6   17 o  166.325   4.1631  363.729   18.083  363.729   18.083   0.0000   0.0000  166.325   4.1631  ?   ?  0.000000 4.163131 
1 1 1  -11   -6   18 o   46.425   2.8571   28.353   3.4471   26.539   4.6550   30.555   5.1294   44.742   4.0271   48.015   4.1309 -3.273190 5.769066 
1 1 1  -11   -6   19 o   36.445   4.3344   17.749   4.0445   17.749   4.0445   0.0000   0.0000   36.445   4.3344  ?   ?  0.000000 4.334416 
1 1 1  -11   -6   21 o   22.921   4.0539   7.1436   2.3379   2.5170   3.3651   11.460   3.2504   15.839   5.9702   29.099   4.4158 -13.26017 7.425799 
1 1 1  -11   -6   22 o   89.925   2.3547  106.156   5.5298  106.351   7.9226  105.970   7.7220   89.756   3.3799   89.618   3.2994 0.1380157 4.723368 
1 1 1  -11   -6   23 o   92.273   2.3102  111.868   5.5670  105.238   7.7942  118.773   7.9541   89.195   3.3461   94.806   3.2126 -5.610321 4.638685 
1 1 1  -11   -6   24 o   54.184   2.0436   38.558   2.8918   33.811   4.3468   42.327   3.8732   50.396   3.3214   56.665   2.6173 -6.269295 4.228701 
1 1 1  -11   -6   25 o   18.068   3.8484   4.5287   1.7602   4.5287   1.7602   0.0000   0.0000   18.068   3.8484  ?   ?  0.000000 3.848416 
1 1 1  -11   -5    1 o  227.058   3.6859  674.885   21.856  661.911   30.317  688.924   31.538  224.593   5.1689  229.107   5.2711 -4.514435 7.382571 
1 1 1  -11   -5    2 o  299.563   4.3429  1175.82   33.975  1181.74   48.174  1169.96   47.924  299.796   6.1531  298.300   6.1519 1.496368 8.700891 
1 1 1  -11   -5    3 o   65.539   3.0642   56.184   5.2445   59.943   7.3783   52.346   7.4561   67.515   4.2056   63.032   4.5604 4.482998 6.203511 
1 1 1  -11   -5    4 o   29.615   4.4414   11.747   3.3291   11.358   4.7766   12.115   4.6423   28.815   6.5021   29.813   6.1661 -0.9981098 8.960870 
1 1 1  -11   -5    5 o   29.816   5.0027   11.978   3.7574   12.630   4.9711   11.109   5.7387   30.411   6.4588   28.511   7.5777 1.900255 9.956732 
1 1 1  -11   -5    6 o   48.178   3.3178   30.519   4.1489   32.789   5.9016   28.301   5.8339   49.796   4.5898   46.185   4.9122 3.611065 6.722793 
1 1 1  -11   -5    7 o   48.090   3.2833   30.407   4.0988   28.415   5.7555   32.457   5.8385   46.286   4.8328   49.539   4.5643 -3.253777 6.647410 
1 1 1  -11   -5    8 o  140.538   2.9809  258.420   10.940  262.546   15.553  254.378   15.393  141.514   4.2083  139.293   4.2316 2.221725 5.967913 
1 1 1  -11   -5    9 o   44.410   3.2684   25.958   3.7640   27.995   5.3222   23.919   5.3240   45.976   4.4900   42.401   4.8983 3.575649 6.644756 
1 1 1  -11   -5   10 f  129.018   2.8905  217.808   9.7390  218.325   13.678  217.276   13.870  129.041   4.0588  128.722   4.1261 0.3190765 5.787762 
1 1 1  -11   -5   11 o   86.806   2.7398   98.586   6.2111   91.764   8.5127  106.352   9.0825   83.665   3.8961   90.072   3.8612 -6.407913 5.485299 
1 1 1  -11   -5   12 f  233.858   3.6257  716.770   22.143  711.443   30.993  722.324   31.648  232.565   5.1029  234.314   5.1720 -1.748322 7.265637 
1 1 1  -11   -5   13 o  145.371   2.9220  276.645   11.093  281.160   15.745  272.196   15.631  146.370   4.1191  144.011   4.1563 2.358719 5.851656 
1 1 1  -11   -5   14 o   25.255   4.3732   8.6153   2.7798   8.7740   3.8593   8.4443   4.0075   25.282   5.9450   24.800   6.2033 0.4820328 8.592113 
1 1 1  -11   -5   17 o   62.686   2.7155   51.457   4.4454   56.409   6.3072   46.569   6.2664   65.450   3.7053   59.394   4.0645 6.056061 5.499916 
1 1 1  -11   -5   18 o   63.328   2.6720   52.532   4.4190   53.786   6.2052   51.242   6.2946   63.877   3.7360   62.318   3.8871 1.558594 5.391460 
1 1 1  -11   -5   19 o  113.272   2.6464  168.115   7.8283  176.279   11.188  160.285   10.957  115.801   3.6996  110.402   3.8004 5.398705 5.303791 
1 1 1  -11   -5   20 o   66.945   2.6084   58.750   4.5602   61.375   6.5120   56.224   6.3881   68.196   3.6700   65.245   3.7651 2.951271 5.257842 
1 1 1  -11   -5   21 o   51.517   2.7418   34.938   3.6755   35.003   5.2897   34.878   5.1107   51.338   3.9765   51.273   3.8448 0.6463242E-01 5.531244 
1 1 1  -11   -5   22 o   43.897   2.8453   25.454   3.2442   23.699   4.6918   27.062   4.4908   42.025   4.3374   45.057   3.8536 -3.031807 5.801985 
1 1 1  -11   -5   23 o   10.857   4.3678   0.7542   1.8983   3.2884   3.1983  -0.6240   2.3586   16.567   5.8858   10.240   4.5165 6.326319 7.419018 
1 1 1  -11   -5   24 o   13.089   3.6963   2.3400   1.3190   2.9339   2.8576   2.1792   1.4868   15.632   5.5624   12.815   4.0034 2.816463 6.853287 
1 1 1  -11   -5   25 o   32.287   2.3566   13.810   1.9734   12.097   3.2499   14.811   2.4836   29.695   4.3171   33.327   2.8820 -3.632368 5.190702 
1 1 1  -11   -5   26 o   53.413   2.0709   37.581   2.8887   33.581   4.2856   40.913   3.9107   50.055   3.2969   55.563   2.6951 -5.507580 4.258304 
1 1 1  -11   -4    1 o   83.960   3.0114   92.184   6.6029   86.230   9.1693   98.597   9.5160   81.021   4.3495   86.770   4.1995 -5.748245 6.045928 
1 1 1  -11   -4    2 o  168.725   3.2318  372.361   14.240  380.307   20.336  364.716   19.948  170.370   4.5706  166.840   4.5782 3.529770 6.469188 
1 1 1  -11   -4    3 o   87.688   2.9337  100.546   6.7182  100.192   9.5027  100.899   9.4993   87.471   4.1599   87.780   4.1438 -0.3089600 5.871640 
1 1 1  -11   -4    4 o   90.371   2.9469  106.798   6.9549  108.164   9.7964  105.410   9.8755   90.883   4.1275   89.713   4.2151 1.169632 5.899467 
1 1 1  -11   -4    5 o  109.088   2.9494  155.628   8.4023  156.586   11.717  154.614   12.055  109.345   4.1033  108.642   4.2490 0.7023239 5.906848 
1 1 1  -11   -4    6 o  156.942   4.4066  322.791   18.061  322.791   18.061   0.0000   0.0000  156.942   4.4066  ?   ?  0.000000 4.406592 
1 1 1  -11   -4    7 o  145.473   3.0374  276.840   11.539  265.922   15.787  289.365   16.908  142.451   4.2436  148.583   4.3575 -6.132050 6.082437 
1 1 1  -11   -4    8 o   83.430   2.8386   91.045   6.1847   87.961   8.6330   94.296   8.8647   81.933   4.0347   84.834   4.0013 -2.901619 5.682341 
1 1 1  -11   -4    9 o   82.966   2.8111   90.044   6.0907   89.875   8.5969   90.214   8.6304   82.813   3.9751   82.968   3.9831 -0.1553116 5.627359 
1 1 1  -11   -4   10 o   59.925   2.9054   46.987   4.5468   54.261   6.6841   40.721   6.2033   64.214   4.0058   55.553   4.3095 8.660809 5.883712 
1 1 1  -11   -4   11 o   59.012   2.9494   45.573   4.5453   47.504   6.5084   43.735   6.3504   60.038   4.1770   57.585   4.2529 2.453152 5.961110 
1 1 1  -11   -4   12 o  145.938   4.1602  279.423   15.855  279.423   15.855   0.0000   0.0000  145.938   4.1602  ?   ?  0.000000 4.160167 
1 1 1  -11   -4   13 o   70.475   2.7738   65.002   5.1050   64.480   7.1503   65.544   7.2909   70.003   3.9271   70.575   3.9720 -0.5712280 5.585592 
1 1 1  -11   -4   14 o   18.159   5.2104   4.4412   2.5998   2.0345   3.7088   6.7663   3.6453   15.874   6.1936   22.280   6.0907 -6.406404 8.686628 
1 1 1  -11   -4   15 o   59.648   6.3359   47.577   9.7185   47.577   9.7185   0.0000   0.0000   59.648   6.3359  ?   ?  0.000000 6.335944 
1 1 1  -11   -4   18 o  122.079   2.7612  195.243   8.8030  192.529   12.194  198.197   12.722  121.039   3.8577  122.785   3.9674 -1.746040 5.533681 
1 1 1  -11   -4   19 o  141.286   2.8539  261.688   10.530  254.424   14.464  269.878   15.360  139.052   3.9831  143.177   4.1078 -4.125778 5.721786 
1 1 1  -11   -4   20 o  126.020   2.7381  208.260   9.0112  208.219   12.721  208.301   12.767  125.738   3.8739  125.759   3.8874 -0.2088165E-01 5.488057 
1 1 1  -11   -4   21 o   48.026   3.0783   30.438   3.8405   25.006   5.3781   36.090   5.4860   43.149   4.8571   52.121   4.0625 -8.971924 6.332066 
1 1 1  -11   -4   22 o   61.507   2.7222   49.731   4.3727   46.171   6.1750   53.312   6.1929   58.897   4.0391   63.385   3.7580 -4.488129 5.516911 
1 1 1  -11   -4   23 o   77.479   2.6114   78.986   5.2838   78.613   7.7272   79.313   7.2414   76.955   3.8450   77.379   3.5834 -0.4249344 5.255945 
1 1 1  -11   -4   24 o   21.136   3.4080   6.0675   1.8172   7.6571   3.8226   5.6034   2.0655   23.209   6.1921   20.148   4.0656 3.061152 7.407525 
1 1 1  -11   -4   25 o   55.117   2.3504   40.034   3.3832   39.225   5.4202   40.551   4.3303   54.008   3.8686   55.230   3.0136 -1.222668 4.903891 
1 1 1  -11   -4   26 o   22.317   3.2504   6.7734   1.8387   4.5513   3.2897   7.7831   2.2174   18.203   5.9823   23.830   3.6819 -5.627131 7.024510 
1 1 1  -11   -4   27 o   17.208   5.6524   4.0951   2.9370   4.0951   2.9370   0.0000   0.0000   17.208   5.6524  ?   ?  0.000000 5.652388 
1 1 1  -11   -3    1 o   42.123   4.0269   23.437   4.3759   22.145   6.2478   24.681   6.1308   40.629   6.0749   43.019   5.5892 -2.390076 8.254901 
1 1 1  -11   -3    2 o  116.354   3.0040  177.016   9.1278  178.337   12.905  175.692   12.913  116.709   4.2339  115.838   4.2685 0.8712921 6.012186 
1 1 1  -11   -3    3 o  223.452   3.6323  653.285   21.197  644.473   29.591  662.572   30.378  221.723   5.1104  224.804   5.1743 -3.080673 7.272520 
1 1 1  -11   -3    4 o   79.553   3.0015   82.755   6.2358   85.219   8.9658   80.446   8.6787   80.558   4.2771   78.265   4.2622 2.293701 6.038162 
1 1 1  -11   -3    5 o  140.239   3.0396  257.192   11.132  265.274   16.031  249.665   15.471  142.316   4.3132  138.068   4.2906 4.248276 6.083839 
1 1 1  -11   -3    6 o   56.275   4.5096   41.763   6.5718   0.0000   0.0000   41.763   6.5718  ?   ?    56.275   4.5096 0.000000 4.509592 
1 1 1  -11   -3    7 o  145.444   3.0508  276.707   11.588  262.911   15.825  292.657   17.015  141.651   4.2778  149.440   4.3599 -7.788406 6.108042 
1 1 1  -11   -3    8 o   46.351   4.9790   28.515   5.9324   0.0000   0.0000   28.515   5.9324  ?   ?    46.351   4.9790 0.000000 4.978980 
1 1 1  -11   -3    9 o  126.512   2.9195  209.389   9.6457  216.987   13.801  202.132   13.487  128.667   4.1072  124.179   4.1587 4.488358 5.844999 
1 1 1  -11   -3   10 o  133.048   2.9306  231.622   10.182  223.175   13.984  241.154   14.856  130.470   4.1042  135.611   4.1947 -5.141434 5.868585 
1 1 1  -11   -3   11 o  101.320   2.8380  134.322   7.5093  136.344   10.586  132.274   10.653  101.979   3.9750  100.437   4.0616 1.542465 5.683105 
1 1 1  -11   -3   12 o  148.107   2.9774  287.115   11.516  280.399   15.922  294.483   16.677  146.196   4.1703  149.807   4.2628 -3.610779 5.963442 
1 1 1  -11   -3   13 o   42.821   3.3217   24.164   3.6855   18.466   4.9803   31.062   5.4796   37.090   5.2918   48.442   4.3788 -11.35234 6.868564 
1 1 1  -11   -3   14 o  166.511   3.0900  363.112   13.437  371.481   19.227  355.122   18.786  168.168   4.3780  164.424   4.3750 3.744064 6.189275 
1 1 1  -11   -3   15 o   92.055   2.7544  110.930   6.6217  109.750   9.1281  112.241   9.6202   91.459   3.8217   92.471   3.9837 -1.012772 5.520442 
1 1 1  -11   -3   16 o  157.648   3.0187  325.560   12.428  308.513   16.845  345.925   18.411  153.235   4.2093  162.227   4.3458 -8.992310 6.050165 
1 1 1  -11   -3   20 o   68.992   2.8684   62.446   5.1681   55.246   7.1491   70.327   7.4797   64.573   4.2634   72.961   3.9401 -8.387703 5.805255 
1 1 1  -11   -3   21 o   53.744   3.0216   38.074   4.2237   38.941   6.0816   37.265   5.8705   54.089   4.3420   52.918   4.2847 1.170975 6.100191 
1 1 1  -11   -3   22 o  107.334   3.9476  152.560   11.065  152.560   11.065   0.0000   0.0000  107.334   3.9476  ?   ?  0.000000 3.947639 
1 1 1  -11   -3   23 o   18.164   5.3754   4.5263   2.7293   5.2173   4.3152   4.0655   3.5237   20.081   6.8556   17.959   6.1927 2.121471 9.238487 
1 1 1  -11   -3   24 o   16.145   4.2006   3.6135   1.7880   5.4581   3.9766   3.1461   2.0018   20.091   6.5760   15.236   4.6253 4.854727 8.039700 
1 1 1  -11   -3   25 o   25.267   3.3163   8.6275   2.1354   6.0824   4.1066   9.5707   2.4999   20.856   6.6708   26.528   3.7101 -5.671246 7.633153 
1 1 1  -11   -3   26 o   38.397   2.7041   19.637   2.6943   21.152   4.5927   18.841   3.3269   39.172   4.5757   37.379   3.4469 1.793053 5.728742 
1 1 1  -11   -3   27 o   13.426   4.2421   2.4457   1.6645   4.7138   3.3855   1.7226   1.9116   18.347   6.0706   12.299   4.5256 6.048760 7.571899 
1 1 1  -11   -2    1 o  129.321   3.0636  218.666   10.346  235.613   15.180  203.962   14.139  134.150   4.3330  124.815   4.3378 9.335701 6.131199 
1 1 1  -11   -2    2 o  173.974   3.2782  395.814   14.894  397.176   21.024  394.440   21.103  174.143   4.6230  173.538   4.6564 0.6045837 6.561544 
1 1 1  -11   -2    3 o  296.581   4.3078  1151.62   33.365  1127.75   46.155  1177.74   48.288  293.117   6.0295  299.506   6.1736 -6.389099 8.629461 
1 1 1  -11   -2    4 o   56.929   3.3156   42.531   4.9080   47.513   7.0341   37.803   6.8514   60.063   4.5176   53.481   4.9620 6.581242 6.710441 
1 1 1  -11   -2    5 o  139.228   3.0669  253.487   11.151  246.925   15.541  260.452   16.010  137.313   4.3337  141.023   4.3471 -3.709793 6.138279 
1 1 1  -11   -2    6 o  173.842   4.5826  396.004   20.805  396.004   20.805   0.0000   0.0000  173.842   4.5826  ?   ?  0.000000 4.582633 
1 1 1  -11   -2    7 o  156.434   3.1249  320.113   12.766  331.609   18.470  309.597   17.665  159.073   4.4461  153.709   4.4007 5.364655 6.255721 
1 1 1  -11   -2    8 o   55.670   3.1979   40.684   4.6298   39.146   6.5345   42.233   6.5605   54.441   4.6404   56.583   4.4763 -2.142506 6.447511 
1 1 1  -11   -2    9 o   50.358   3.1828   33.318   4.1642   41.384   6.1857   26.633   5.6315   56.025   4.2597   44.783   4.8950 11.24235 6.488900 
1 1 1  -11   -2   10 o  132.234   4.1272  229.255   14.252  229.255   14.252   0.0000   0.0000  132.234   4.1272  ?   ?  0.000000 4.127153 
1 1 1  -11   -2   11 o   91.391   2.8300  109.284   6.7543  108.873   9.4688  109.708   9.6374   91.128   3.9788   91.472   4.0344 -0.3434830 5.666274 
1 1 1  -11   -2   12 o  115.620   2.8645  174.944   8.6492  172.658   12.044  177.379   12.429  114.739   4.0194  116.288   4.0927 -1.548904 5.736324 
1 1 1  -11   -2   13 o   65.589   2.9052   56.313   4.9762   57.135   6.9816   55.463   7.0947   65.862   4.0791   64.869   4.2107 0.9926529 5.862551 
1 1 1  -11   -2   14 o   33.579   3.9718   15.000   3.4155   11.046   4.6932   19.452   4.9801   28.346   6.4811   38.104   5.1354 -9.758787 8.269041 
1 1 1  -11   -2   15 o  201.909   3.3718  534.339   17.779  527.694   24.782  541.386   25.522  200.281   4.7380  202.837   4.8181 -2.555878 6.757433 
1 1 1  -11   -2   16 o   87.506   2.8273  100.269   6.4611  105.878   9.1146   94.604   9.1605   89.807   3.8863   84.861   4.1335 4.945618 5.673489 
1 1 1  -11   -2   17 o  177.048   3.1924  410.900   14.761  428.846   21.447  394.749   20.346  180.512   4.5495  173.202   4.4982 7.309586 6.397773 
1 1 1  -11   -2   18 o   79.005   4.0749   82.306   8.3789   0.0000   0.0000   82.306   8.3789  ?   ?    79.005   4.0749 0.000000 4.074901 
1 1 1  -11   -2   19 o   57.123   3.1139   42.938   4.6278   46.080   6.7790   40.197   6.3331   58.956   4.4355   55.040   4.4439 3.915344 6.278668 
1 1 1  -11   -2   20 f   86.128   2.9331   97.347   6.5972   97.193   9.6071   97.484   9.0753   85.817   4.2867   85.996   4.0410 -0.1790695 5.891155 
1 1 1  -11   -2   27 o   67.456   2.6195   60.462   4.6145   48.852   6.8488   70.114   6.2448   59.541   4.4364   72.269   3.3088 -12.72851 5.534440 
1 1 1  -11   -1    1 o  127.741   3.0604  213.341   10.209  214.749   14.431  211.930   14.445  128.081   4.3145  127.235   4.3473 0.8460922 6.124848 
1 1 1  -11   -1    2 o  233.463   3.7586  713.071   22.916  736.324   33.358  692.290   31.536  236.999   5.3897  229.825   5.2542 7.173325 7.526968 
1 1 1  -11   -1    3 o  260.187   3.9721  885.903   26.990  880.433   37.911  891.524   38.432  259.102   5.6028  260.720   5.6445 -1.618256 7.953074 
1 1 1  -11   -1    4 o  226.873   3.6639  673.402   21.708  656.969   30.082  691.258   31.357  223.876   5.1452  229.629   5.2289 -5.753616 7.335834 
1 1 1  -11   -1    5 f  155.512   3.1321  316.263   12.720  313.201   17.906  319.382   18.073  154.641   4.4338  156.160   4.4318 -1.518692 6.268904 
1 1 1  -11   -1    6 o  102.219   2.9715  136.635   7.9323  134.534   11.070  138.853   11.372  101.358   4.1821  102.969   4.2290 -1.610847 5.947655 
1 1 1  -11   -1    7 o  111.430   4.2077  162.651   12.244   0.0000   0.0000  162.651   12.244  ?   ?   111.430   4.2077 0.000000 4.207654 
1 1 1  -11   -1    8 o   86.204   2.9481   97.201   6.6369   95.151   9.2757   99.350   9.5004   85.216   4.1680   87.076   4.1778 -1.859306 5.901414 
1 1 1  -11   -1    9 o   82.949   2.9123   90.012   6.3089   85.652   8.7362   94.765   9.1204   80.731   4.1578   85.033   4.1071 -4.301727 5.844247 
1 1 1  -11   -1   10 f  154.388   3.0751  311.948   12.399  319.374   17.749  304.871   17.327  156.036   4.3557  152.453   4.3520 3.583450 6.157329 
1 1 1  -11   -1   11 o  196.463   3.3645  505.466   17.262  508.320   24.487  502.647   24.338  196.728   4.7663  195.628   4.7638 1.100143 6.738777 
1 1 1  -11   -1   12 o   69.744   2.9853   63.670   5.4374   68.289   7.8432   59.397   7.5447   72.024   4.1880   67.135   4.3263 4.888489 6.021263 
1 1 1  -11   -1   13 o  149.453   4.3144  293.288   16.839  293.288   16.839   0.0000   0.0000  149.453   4.3144  ?   ?  0.000000 4.314379 
1 1 1  -11   -1   14 o   59.617   3.0919   46.674   4.7972   44.977   6.6557   48.508   6.9206   58.347   4.4003   60.607   4.4026 -2.259251 6.224589 
1 1 1  -11   -1   15 o  269.120   4.0059  950.850   28.154  931.395   38.955  972.125   40.736  265.659   5.6149  271.337   5.7488 -5.677246 8.035942 
1 1 1  -11   -1   16 o  130.616   2.9480  223.471   10.056  213.232   13.730  235.317   14.769  127.398   4.1269  133.813   4.2262 -6.414955 5.906968 
1 1 1  -11   -1   17 o   69.239   3.0162   62.822   5.4538   65.827   7.7001   59.797   7.7256   70.637   4.1930   67.273   4.4221 3.364510 6.093893 
1 1 1  -11   -1   18 o   28.903   5.2035   11.366   3.7832   7.0468   5.3503   15.686   5.3502   23.321   7.6274   33.846   6.2844 -10.52462 9.882868 
1 1 1  -11   -1   19 o  162.366   3.1468  345.967   13.343  351.816   19.141  340.438   18.611  163.310   4.4880  160.666   4.4355 2.643616 6.309986 
1 1 1  -11   -1   20 o   30.000   4.9597   12.227   3.7500   11.080   5.3782   13.313   5.2316   28.162   7.2648   30.956   6.6682 -2.794279 9.861156 
1 1 1  -11   -1   21 o   88.790   2.9640  103.608   6.8729   94.249   9.4367  114.181   10.030   84.280   4.3018   92.929   4.1329 -8.648354 5.965366 
1 1 1  -11   -1   22 o  117.051   2.9442  180.408   9.0001  168.337   12.595  193.003   12.865  112.544   4.2853  120.604   4.0848 -8.060097 5.920198 
1 1 1  -11   -1   23 o   68.480   3.0851   61.936   5.5172   52.943   7.8811   70.580   7.7263   62.618   4.8574   72.684   4.0870 -10.06548 6.348047 
1 1 1  -11   -1   24 f   43.753   2.9180   25.416   3.3150   17.154   5.5714   29.944   4.1246   34.769   6.3707   47.386   3.3547 -12.61740 7.199984 
1 1 1  -11   -1   25 o   68.369   2.6595   61.823   4.7484   53.159   7.5761   67.428   6.0939   62.414   4.6821   71.165   3.2789 -8.750793 5.716056 
1 1 1  -11   -1   26 o   57.765   2.7488   44.309   4.1467   32.685   6.3636   52.886   5.4666   48.413   5.1105   62.775   3.3466 -14.36218 6.108722 
1 1 1  -11   -1   27 o   78.327   2.6569   81.612   5.4347   66.082   7.7981   96.280   7.5783   69.318   4.3294   84.556   3.4319 -15.23741 5.524637 
1 1 1  -11   -1   28 o   30.149   5.5276   13.321   4.1918   13.321   4.1918   0.0000   0.0000   30.149   5.5276  ?   ?  0.000000 5.527581 
1 1 1  -11    0    1 o  227.457   3.7088  676.806   22.031  670.035   30.791  683.908   31.535  226.113   5.2143  228.430   5.2863 -2.317383 7.425232 
1 1 1  -11    0    2 o  129.922   3.0751  220.692   10.434  217.578   14.551  223.987   14.969  128.922   4.3219  130.802   4.3820 -1.880127 6.154708 
1 1 1  -11    0    3 o  144.355   3.0917  272.463   11.655  277.940   16.700  267.262   16.275  145.701   4.3889  142.877   4.3617 2.823914 6.187670 
1 1 1  -11    0    4 o  151.248   3.1264  299.130   12.349  284.200   16.918  316.157   18.067  147.322   4.3973  155.379   4.4524 -8.056900 6.257808 
1 1 1  -11    0    5 o   60.684   3.2379   48.301   5.1129   48.907   7.2121   47.688   7.2494   60.932   4.5655   60.154   4.6509 0.7784805 6.517205 
1 1 1  -11    0    6 o  118.311   2.9733  183.045   9.1868  175.421   12.722  191.352   13.280  115.735   4.2092  120.877   4.2069 -5.141296 5.951069 
1 1 1  -11    0    7 o   35.343   6.1032   16.883   5.4295   16.883   5.4295   0.0000   0.0000   35.343   6.1032  ?   ?  0.000000 6.103217 
1 1 1  -11    0    8 o  144.595   3.0664  273.528   11.579  261.701   15.932  286.768   16.857  141.302   4.3176  147.908   4.3641 -6.606689 6.138945 
1 1 1  -11    0    9 o   19.278   5.9436   4.8810   3.2894   6.4917   4.8907   3.5504   4.4451   22.507   7.2885   18.603   6.8909 3.903866 10.03029 
1 1 1  -11    0   10 o  101.909   2.8994  135.891   7.7165  142.780   11.077  129.397   10.755  104.356   4.0647   99.337   4.1458 5.019287 5.806005 
1 1 1  -11    0   11 o   78.778   3.0174   81.231   6.2077   76.772   8.6313   86.008   8.9347   76.366   4.3459   80.857   4.2461 -4.491142 6.075892 
1 1 1  -11    0   12 o   50.266   3.5202   33.268   4.5919   35.208   6.4742   31.305   6.5139   51.530   4.8686   48.503   5.2250 3.026524 7.141706 
1 1 1  -11    0   13 o  135.421   3.0029  240.128   10.620  243.283   15.080  237.023   14.959  136.121   4.2422  134.354   4.2633 1.766586 6.014317 
1 1 1  -11    0   14 o   31.042   4.5248   12.927   3.5603   14.781   5.0181   11.049   5.0521   32.945   6.0556   28.314   6.8964 4.630997 9.177749 
1 1 1  -11    0   15 o  101.763   2.9659  135.636   7.8821  134.294   11.013  137.045   11.286  101.108   4.1709  102.129   4.2314 -1.021263 5.941473 
1 1 1  -11    0   16 o   87.941   2.9693  101.312   6.8193   90.137   9.1766  115.093   10.191   82.698   4.2635   93.583   4.1698 -10.88483 5.963667 
1 1 1  -11    0   17 o   70.483   3.1711   65.133   5.8370   61.159   8.2633   69.091   8.2463   67.979   4.6832   72.329   4.3864 -4.349548 6.416590 
1 1 1  -11    0   18 o   47.817   3.8231   30.246   4.7342   32.007   6.8226   28.612   6.5745   48.886   5.4361   46.160   5.5662 2.725677 7.780334 
1 1 1  -11    0   19 o   39.050   4.3013   20.342   4.3137   16.583   6.1928   23.884   6.0123   34.586   7.0943   42.068   5.6126 -7.482162 9.046005 
1 1 1  -11    0   20 o   91.880   3.0995  110.897   7.4373   96.989   10.303  126.029   10.746   85.489   4.6323   97.700   4.2119 -12.21085 6.260815 
1 1 1  -11    0   21 o   15.388   6.1019   1.8009   3.6513  -0.1609   5.4838   3.3633   4.8939   16.394   7.0624   18.666   7.1601 -2.271389 10.05706 
1 1 1  -11    0   22 o   88.050   3.0731  102.223   7.0665   97.444   10.346  106.403   9.6752   85.314   4.6611   89.481   4.1404 -4.166206 6.234434 
1 1 1  -11    0   23 o   14.291   5.9514   0.8382   3.6802   4.8303   5.7896  -1.8686   4.7674   20.739   7.8275   13.929   6.2635 6.809335 10.02507 
1 1 1  -11    0   24 o   64.662   2.7718   55.244   4.6806   46.719   7.6247   60.399   5.9293   58.487   5.0412   67.424   3.3674 -8.936565 6.062409 
1 1 1  -11    0   25 o   62.087   2.7567   51.079   4.4697   52.524   7.6153   50.320   5.5207   61.921   4.7454   61.275   3.4641 0.6462822 5.875304 
1 1 1  -11    0   26 o   59.812   2.8642   47.618   4.4739   39.382   7.0297   53.226   5.8002   53.089   5.1344   62.826   3.5497 -9.736668 6.242004 
1 1 1  -11    0   27 o   31.154   3.7057   13.317   2.9558   5.9704   4.7288   18.028   3.7867   20.435   7.1667   36.133   4.0847 -15.69854 8.248997 
1 1 1  -11    0   28 f   36.464   4.3088   18.654   4.0237   18.171   5.0288   19.515   6.7084   35.134   5.6740   34.976   7.5645 0.1583710 9.455991 
1 1 1  -11    1    1 o  103.590   3.0598  140.300   8.2775  136.433   11.541  144.396   11.878  102.087   4.3290  105.024   4.3309 -2.936867 6.123452 
1 1 1  -11    1    2 o  125.239   3.0636  205.073   10.020  197.527   13.920  213.188   14.435  122.833   4.3393  127.610   4.3314 -4.777145 6.131129 
1 1 1  -11    1    3 o  143.971   3.1419  271.037   11.813  261.819   16.303  281.226   17.141  141.404   4.4149  146.546   4.4789 -5.141159 6.288986 
1 1 1  -11    1    4 o  159.901   3.1935  334.374   13.336  321.273   18.334  349.091   19.432  156.620   4.4826  163.252   4.5579 -6.631607 6.392806 
1 1 1  -11    1    5 o  108.683   2.9968  154.459   8.5057  143.410   11.687  166.901   12.402  104.645   4.2767  112.896   4.2065 -8.251099 5.998711 
1 1 1  -11    1    6 o  136.895   3.0736  245.106   10.988  244.017   15.488  246.210   15.592  136.479   4.3455  137.089   4.3553 -0.6107178 6.152370 
1 1 1  -11    1    7 o  121.622   3.0073  193.483   9.5518  195.746   13.574  191.264   13.443  122.225   4.2527  120.817   4.2608 1.407974 6.019903 
1 1 1  -11    1    8 o  101.349   3.4345  134.460   9.0902  139.933   15.691  131.696   11.152  102.982   5.8586  100.235   4.2604 2.747810 7.243930 
1 1 1  -11    1    9 o   72.310   4.4977   68.860   8.4514   0.0000   0.0000   68.860   8.4514  ?   ?    72.310   4.4977 0.000000 4.497730 
1 1 1  -11    1   10 o  130.780   3.0086  223.848   10.275  216.944   14.289  231.242   14.787  128.599   4.2546  132.768   4.2649 -4.168823 6.024194 
1 1 1  -11    1   11 o  156.849   3.1428  322.103   12.874  303.888   17.493  343.625   19.014  152.153   4.4023  161.776   4.5006 -9.623154 6.295705 
1 1 1  -11    1   12 o   97.420   2.9248  124.237   7.4412  127.011   10.514  121.454   10.533   98.384   4.0922   96.196   4.1927 2.188011 5.858704 
1 1 1  -11    1   13 o   95.038   2.9255  118.259   7.2609  120.626   10.317  115.937   10.220   95.856   4.1215   93.969   4.1647 1.886818 5.859318 
1 1 1  -11    1   14 o   55.939   3.3880   41.167   4.9260   41.027   6.9903   41.306   6.9428   55.624   4.8610   55.823   4.8093 -0.1991310 6.838043 
1 1 1  -11    1   15 o   58.035   3.3828   44.308   5.1047   38.961   6.8607   50.939   7.6403   54.175   4.9024   62.030   4.7526 -7.855461 6.827877 
1 1 1  -11    1   16 o   79.555   3.1110   82.949   6.4635   79.237   8.9234   87.047   9.3749   77.484   4.4282   81.222   4.4365 -3.738846 6.268333 
1 1 1  -11    1   17 o   38.813   4.4777   20.095   4.4555   21.259   6.6203   19.132   6.0238   39.467   6.6602   37.457   6.3872 2.010307 9.227971 
1 1 1  -11    1   18 o   76.046   3.3135   75.920   6.5804   72.831   9.4283   78.854   9.1885   74.091   4.9004   77.182   4.5792 -3.090782 6.706916 
1 1 1  -11    1   19 o   48.934   3.8813   31.721   4.9192   30.165   7.2874   33.024   6.6675   47.225   6.0478   49.654   5.2199 -2.428692 7.988942 
1 1 1  -11    1   20 o   91.825   3.2217  110.866   7.7257  107.299   10.924  114.435   10.927   89.879   4.6702   92.987   4.4999 -3.107491 6.485330 
1 1 1  -11    1   21 o   79.002   3.3062   82.255   6.8212   78.096   9.8999   86.015   9.4118   76.378   4.9907   80.352   4.5033 -3.974319 6.722157 
1 1 1  -11    1   22 o   20.068   6.4917   5.4045   3.8806   5.5732   6.2728   5.2998   4.9391   21.951   8.1751   20.638   7.3162 1.313000 10.97080 
1 1 1  -11    1   23 o   21.606   4.7168   6.5090   2.5868   8.8001   6.3349   6.0506   2.8338   25.056   8.3048   20.749   5.2311 4.306984 9.814967 
1 1 1  -11    1   24 o   32.826   3.6616   14.547   3.0854   11.061   5.7805   15.936   3.6486   27.336   7.7444   34.215   4.1696 -6.878864 8.795543 
1 1 1  -11    1   25 o   50.094   2.9891   33.488   3.8925   28.427   6.5990   36.189   4.8205   44.841   5.7690   51.843   3.5824 -7.001862 6.790783 
1 1 1  -11    1   26 o   56.117   2.8812   42.082   4.2082   37.290   6.6098   45.348   5.4570   51.672   4.9592   57.877   3.6287 -6.205601 6.144998 
1 1 1  -11    1   27 o   52.594   2.9444   37.153   4.0279   27.433   5.7144   46.751   5.6784   43.969   5.0693   58.535   3.7341 -14.56593 6.296154 
1 1 1  -11    1   28 o   34.560   3.8452   16.595   3.4116   12.065   4.7723   21.330   4.8790   27.786   6.6628   38.506   4.9677 -10.71951 8.310934 
1 1 1  -11    2    1 o   43.701   4.0290   25.206   4.5464   22.617   6.3147   27.993   6.5508   41.074   6.0699   45.864   5.5846 -4.790390 8.248135 
1 1 1  -11    2    2 o  174.048   3.3390  396.201   15.177  399.708   21.523  392.733   21.404  174.675   4.7182  173.142   4.7337 1.532486 6.683495 
1 1 1  -11    2    3 o  162.138   4.5845  344.370   19.412  344.370   19.412   0.0000   0.0000  162.138   4.5845  ?   ?  0.000000 4.584539 
1 1 1  -11    2    4 o  134.121   3.0983  235.248   10.852  219.283   14.747  254.107   16.028  129.392   4.3640  139.284   4.4063 -9.891861 6.201629 
1 1 1  -11    2    5 o   92.758   3.0242  112.525   7.3258  104.083   10.011  122.258   10.749   89.140   4.3003   96.612   4.2603 -7.472572 6.053377 
1 1 1  -11    2    6 o  156.922   3.1825  322.147   13.042  320.617   18.323  323.719   18.568  156.403   4.4861  157.152   4.5242 -0.7495575 6.371303 
1 1 1  -11    2    7 o   89.456   3.0187  104.687   7.0521   96.882   9.7684  113.183   10.191   85.858   4.3711   92.933   4.1992 -7.075096 6.061325 
1 1 1  -11    2    8 o   78.842   6.8222   82.614   13.908   82.614   13.908   0.0000   0.0000   78.842   6.8222  ?   ?  0.000000 6.822175 
1 1 1  -11    2    9 f   44.392   3.8442   26.018   4.4126   24.698   6.1174   27.449   6.3711   42.973   5.5829   45.356   5.4906 -2.383102 7.830430 
1 1 1  -11    2   10 o   42.928   3.7698   24.338   4.1834   22.349   5.8228   26.459   6.0141   40.828   5.6093   44.546   5.2720 -3.717571 7.697966 
1 1 1  -11    2   11 o   84.158   4.3828   93.234   9.5992   93.234   9.5992   0.0000   0.0000   84.158   4.3828  ?   ?  0.000000 4.382828 
1 1 1  -11    2   12 o  147.178   3.1227  283.697   12.002  290.126   17.200  277.595   16.757  148.611   4.4318  145.369   4.4139 3.241425 6.254879 
1 1 1  -11    2   13 o   74.666   3.1607   73.037   6.1631   60.988   8.2167   88.534   9.3187   67.943   4.6590   81.970   4.3689 -14.02735 6.386980 
1 1 1  -11    2   14 o   33.253   4.6591   14.826   3.9350   15.009   5.5847   14.645   5.5455   33.069   6.6962   32.653   6.7270 0.4165649 9.491687 
1 1 1  -11    2   15 o   77.038   3.1929   77.790   6.4237   80.920   9.1994   74.812   8.9738   78.296   4.5183   75.260   4.5877 3.035561 6.439126 
1 1 1  -11    2   16 o   55.820   3.6807   41.083   5.3355   45.956   7.8304   36.860   7.2896   58.794   5.1519   52.559   5.3869 6.234489 7.453903 
1 1 1  -11    2   17 o  120.301   3.1594  189.833   9.9259  191.910   14.177  187.835   13.902  120.678   4.4985  119.399   4.4583 1.278236 6.333491 
1 1 1  -11    2   18 o  190.151   3.4483  475.063   17.124  466.835   24.001  483.593   24.437  187.911   4.8909  191.253   4.8928 -3.342056 6.918122 
1 1 1  -11    2   19 o   44.110   4.3043   25.927   4.8952   23.274   7.2439   28.156   6.6410   41.090   7.0016   45.658   5.6933 -4.568737 9.024220 
1 1 1  -11    2   20 o   28.414   6.1969   11.235   4.4689   10.998   6.6979   11.425   5.9995   28.082   8.4461   28.484   7.8248 -0.4022865 11.51368 
1 1 1  -11    2   21 o   13.795   5.9160  -0.0270   3.8162  -1.4950   6.1883   0.8738   4.8478   16.441   7.2803   16.212   6.7971 0.2291431 9.960036 
1 1 1  -11    2   22 o   59.600   3.6535   47.301   5.6592   53.462   8.7426   42.857   7.4246   62.685   5.3930   56.197   5.1150 6.488342 7.432825 
1 1 1  -11    2   23 o   56.407   3.0423   42.227   4.4651   40.700   8.0479   42.906   5.3668   54.263   5.7676   56.663   3.6462 -2.399994 6.823483 
1 1 1  -11    2   24 o   55.946   3.1002   41.699   4.5118   40.072   8.0098   42.455   5.4605   53.528   5.8239   56.200   3.7419 -2.672363 6.922338 
1 1 1  -11    2   25 o   31.797   3.9369   13.845   3.1992   6.9990   5.6328   17.105   3.8870   22.231   7.8204   35.234   4.3144 -13.00284 8.931561 
1 1 1  -11    2   26 o   32.205   3.8993   14.280   3.2127   12.797   5.7372   14.958   3.8777   28.623   7.5620   32.613   4.6877 -3.989452 8.897065 
1 1 1  -11    2   27 f   27.487   4.3569   10.672   3.0232   5.3783   4.5624   14.816   4.0367   19.463   7.0173   32.149   4.9683 -12.68562 8.598087 
1 1 1  -11    2   28 o   21.119   5.5746   6.7532   3.1196   3.2847   4.5391   9.8579   4.2945   16.927   6.7736   25.040   6.5076 -8.113226 9.393144 
1 1 1  -11    3    2 o  141.466   3.1790  261.739   11.745  265.499   16.751  258.103   16.471  142.363   4.5056  140.367   4.4932 1.995575 6.363153 
1 1 1  -11    3    3 o   27.929   5.6334   10.604   3.9671   10.841   5.4375   10.335   5.8007   28.170   7.3233   27.612   7.7354 0.5575237 10.65210 
1 1 1  -11    3    4 o  127.455   3.1181  212.479   10.379  208.624   14.414  216.629   14.956  126.190   4.3739  128.580   4.4540 -2.390411 6.242534 
1 1 1  -11    3    5 o   85.320   3.0949   95.226   6.8960  103.128   9.9744   87.989   9.5445   88.715   4.3052   81.812   4.4844 6.903297 6.216437 
1 1 1  -11    3    6 o   25.853   5.8091   9.1334   3.8264   6.7852   5.3576   11.578   5.4668   23.176   7.6353   29.057   7.2327 -5.881054 10.51711 
1 1 1  -11    3    7 o   92.880   4.3425  113.121   10.533   0.0000   0.0000  113.121   10.533  ?   ?    92.880   4.3425 0.000000 4.342545 
1 1 1  -11    3    8 o  122.149   4.3420  195.722   13.851  195.722   13.851   0.0000   0.0000  122.149   4.3420  ?   ?  0.000000 4.341951 
1 1 1  -11    3   10 o   74.556   3.1723   72.788   6.1767   75.058   8.8671   70.649   8.6091   75.467   4.5199   73.208   4.5252 2.259109 6.395850 
1 1 1  -11    3   11 o  204.651   3.5133  548.910   18.777  554.805   26.791  543.219   26.323  205.359   4.9956  203.214   4.9601 2.144775 7.039786 
1 1 1  -11    3   12 o  167.246   3.2504  366.501   14.197  365.636   19.974  367.385   20.183  166.765   4.5863  167.154   4.6235 -0.3890228 6.512352 
1 1 1  -11    3   13 o   19.634   6.3127   4.9776   3.6738   8.8614   5.3481   1.5074   5.0553   25.572   7.5125   17.301   7.0662 8.271149 10.31353 
1 1 1  -11    3   14 o   84.240   3.1324   92.998   6.8911   83.650   9.4432  103.647   10.079   79.606   4.5614   88.785   4.3469 -9.178467 6.300896 
1 1 1  -11    3   15 o   78.497   3.2142   80.784   6.5890   85.289   9.5554   76.700   9.0979   80.363   4.5719   76.191   4.5939 4.171524 6.481190 
1 1 1  -11    3   16 o   66.452   3.5031   58.124   6.0578   61.783   8.8560   54.907   8.3047   68.242   5.0042   64.316   4.9833 3.925941 7.062201 
1 1 1  -11    3   17 o   26.369   6.4723   9.6271   4.4239   12.281   6.8257   7.7048   5.8092   29.739   8.4121   24.302   7.9478 5.436739 11.57286 
1 1 1  -11    3   18 o  110.536   3.2445  160.478   9.3659  152.185   13.115  169.109   13.380  107.305   4.6799  113.158   4.5278 -5.852905 6.511703 
1 1 1  -11    3   19 o   45.505   4.3964   27.629   5.1594   36.649   8.0209   21.263   6.7386   52.038   6.0128   39.235   6.8244 12.80258 9.095388 
1 1 1  -11    3   20 o   20.193   6.8980   5.1640   4.3688   2.3301   6.6397   7.3277   5.8015   19.737   8.0839   23.643   7.9497 -3.905916 11.33782 
1 1 1  -11    3   21 f   37.844   4.9870   19.504   4.8087   26.864   7.5872   14.564   6.2167   43.815   6.8555   31.829   7.5865 11.98619 10.22511 
1 1 1  -11    3   22 o   41.533   4.7084   23.459   5.0168   23.016   7.8889   23.760   6.5005   39.810   7.8670   41.211   6.2350 -1.400795 10.03816 
1 1 1  -11    3   23 o   74.524   2.9839   73.565   5.8072   68.534   9.7450   76.335   7.2316   70.674   5.3189   75.643   3.6608 -4.969215 6.456953 
1 1 1  -11    3   24 o   12.487   5.0127   1.1612   2.4944   3.7624   5.8535   0.5840   2.7573   19.365   7.7111   12.265   5.1333 7.099976 9.263424 
1 1 1  -11    3   25 o   58.626   3.1051   46.068   4.7370   40.770   7.8669   49.082   5.9332   53.525   5.7165   60.139   3.7973 -6.613991 6.862784 
1 1 1  -11    3   26 o   31.841   4.1082   14.083   3.3364   6.6984   5.8226   17.693   4.0710   21.548   7.9031   35.549   4.4850 -14.00072 9.087023 
1 1 1  -11    3   27 o   17.370   5.5891   4.3864   2.8794   1.7924   4.5499   6.1193   3.7189   15.678   6.5797   20.086   6.3401 -4.407710 9.137273 
1 1 1  -11    3   28 o   28.763   4.7531   12.040   3.4455   7.2899   4.9090   16.653   4.8373   21.281   7.3110   33.161   5.7968 -11.87924 9.330279 
1 1 1  -11    4    1 o  105.321   3.1414  145.091   8.6404  142.176   12.201  148.024   12.238  104.165   4.4852  106.292   4.4086 -2.126892 6.289111 
1 1 1  -11    4    2 o  159.084   3.2810  331.093   13.631  320.585   18.840  342.635   19.746  156.394   4.6129  161.674   4.6766 -5.280472 6.568824 
1 1 1  -11    4    3 o   77.518   3.2279   78.616   6.5346   74.711   9.1250   82.728   9.3621   75.347   4.6603   79.317   4.5386 -3.969482 6.505143 
1 1 1  -11    4    4 o   77.916   3.1869   79.429   6.4846   78.462   9.1345   80.412   9.2072   77.227   4.5493   78.187   4.5285 -0.9598312 6.419014 
1 1 1  -11    4    5 o  142.339   3.1962  265.123   11.881  251.993   16.286  280.059   17.371  138.624   4.4988  146.132   4.5518 -7.508392 6.399794 
1 1 1  -11    4    6 o  121.802   3.1126  194.147   9.9007  196.288   14.201  192.121   13.811  122.332   4.4451  121.036   4.3693 1.296463 6.232914 
1 1 1  -11    4    7 o  145.308   3.2013  276.400   12.148  279.246   17.261  273.607   17.100  145.869   4.5310  144.388   4.5350 1.481049 6.410677 
1 1 1  -11    4    8 o  116.716   3.0978  178.333   9.4421  185.229   13.658  172.019   13.068  118.797   4.4024  114.487   4.3708 4.310005 6.203582 
1 1 1  -11    4    9 o   80.548   4.5226   85.469   9.4750   0.0000   0.0000   85.469   9.4750  ?   ?    80.548   4.5226 0.000000 4.522649 
1 1 1  -11    4   10 o  154.652   3.2604  313.295   13.168  299.050   18.160  329.089   19.122  150.857   4.6096  158.248   4.6270 -7.391510 6.531309 
1 1 1  -11    4   11 o   93.526   3.1338  114.582   7.6542  108.594   10.576  121.166   11.091   90.902   4.4553   96.024   4.4228 -5.122276 6.277804 
1 1 1  -11    4   12 o   42.895   4.2994   24.416   4.7514   16.004   6.3592   35.047   7.1490   34.060   7.3638   51.272   5.4214 -17.21165 9.144241 
1 1 1  -11    4   13 o   50.462   3.9210   33.636   5.1266   35.424   7.2005   31.798   7.3007   51.531   5.4325   48.706   5.8572 2.825272 7.988644 
1 1 1  -11    4   14 o   91.198   3.2212  109.041   7.6717  106.084   10.869  111.977   10.830   89.638   4.6589   92.242   4.4960 -2.603317 6.474520 
1 1 1  -11    4   15 o   56.565   3.8240   42.224   5.6157   34.092   7.9146   50.468   7.9693   50.345   6.1474   61.652   4.9925 -11.30732 7.919364 
1 1 1  -11    4   16 o  124.622   3.3251  203.848   10.822  205.607   15.412  202.139   15.198  124.829   4.7278  123.779   4.7015 1.050041 6.667577 
1 1 1  -11    4   17 o  111.462   3.3210  163.193   9.6669  168.620   14.087  158.363   13.290  112.943   4.7760  109.489   4.6479 3.453682 6.664316 
1 1 1  -11    4   18 o   33.455   5.9453   15.351   5.0040   10.463   7.4541   19.361   6.7514   27.854   8.9958   37.336   7.1851 -9.481279 11.51299 
1 1 1  -11    4   19 o   22.135   7.1402   6.5104   4.6971   10.526   7.8357   4.2580   5.8683   27.927   9.2353   20.597   7.8549 7.329668 12.12401 
1 1 1  -11    4   20 o   81.650   3.4711   88.046   7.4014   87.188   11.117   88.729   9.9192   80.479   5.3197   81.464   4.6821 -0.9847641 7.086689 
1 1 1  -11    4   21 o   47.711   4.4833   30.702   5.5206   21.849   8.2099   38.010   7.4587   38.649   8.3758   52.731   5.4971 -14.08242 10.01861 
1 1 1  -11    4   22 o   46.184   4.4133   28.894   5.2580   24.832   7.9388   32.068   7.0180   41.346   7.6336   48.124   5.6945 -6.778645 9.523648 
1 1 1  -11    4   23 f   32.153   4.2195   14.145   3.4576   14.759   7.1617   13.959   3.9482   31.065   8.5556   31.682   4.9323 -0.6170540 9.875501 
1 1 1  -11    4   24 o   33.585   4.0958   15.485   3.5179   7.6044   7.0197   18.127   4.0652   23.372   8.6592   36.251   4.3831 -12.87896 9.705313 
1 1 1  -11    4   25 o   18.199   5.3560   4.7752   2.7162   10.766   6.0760   3.2790   3.0365   26.092   8.0835   15.977   5.7287 10.11526 9.907594 
1 1 1  -11    4   26 o   30.999   4.3359   13.510   3.4141   15.040   5.6612   12.635   4.2799   31.016   7.1374   29.171   5.8221 1.845074 9.210830 
1 1 1  -11    4   27 o   18.119   5.6705   4.9026   2.9814   3.0418   4.5768   6.2743   3.9295   16.707   6.7606   20.152   6.5339 -3.444666 9.402020 
1 1 1  -11    4   28 o   34.972   4.2458   17.426   3.7982   14.311   5.3264   20.648   5.4177   29.610   6.9988   36.849   5.8233 -7.238861 9.104659 
1 1 1  -11    5    1 o  134.812   3.2206  237.802   11.339  239.364   16.029  236.237   16.041  135.117   4.5426  134.228   4.5762 0.8894653 6.448002 
1 1 1  -11    5    2 o  284.309   4.2855  1059.42   31.819  1058.56   44.886  1060.29   45.113  283.666   6.0591  283.889   6.0850 -0.2238159 8.587183 
1 1 1  -11    5    3 o   82.711   3.2721   89.531   7.0678   92.941   10.191   86.372   9.8103   84.045   4.6616   81.012   4.6566 3.033287 6.588937 
1 1 1  -11    5    4 o   68.208   3.3967   60.905   6.0504   56.450   8.4182   65.666   8.7021   65.385   4.9671   70.580   4.7488 -5.194740 6.871889 
1 1 1  -11    5    5 f   83.857   3.2029   92.045   7.0141   92.109   9.8577   91.980   9.9823   83.664   4.5286   83.596   4.5901 0.6800079E-01 6.448036 
1 1 1  -11    5    6 o   89.677   3.1564  105.274   7.3921  102.696   10.432  107.874   10.476   88.338   4.5374   90.667   4.4243 -2.328697 6.337393 
1 1 1  -11    5    7 o   70.368   3.3127   64.850   6.0876   60.413   8.3783   69.812   8.8603   67.645   4.7734   72.754   4.6883 -5.108902 6.690677 
1 1 1  -11    5    8 o   77.812   3.3039   79.306   6.7138   78.093   9.4435   80.546   9.5469   76.947   4.7222   78.155   4.6993 -1.207420 6.662079 
1 1 1  -11    5    9 o  202.237   5.0942  538.247   26.905  538.247   26.905   0.0000   0.0000  202.237   5.0942  ?   ?  0.000000 5.094211 
1 1 1  -11    5   10 o   28.133   5.7793   10.822   4.1041   8.7943   5.5692   13.232   6.0714   25.580   7.7035   30.941   7.5747 -5.361197 10.80367 
1 1 1  -11    5   11 o  126.501   3.2060  209.700   10.591  187.447   14.109  238.428   16.031  119.390   4.5253  134.644   4.5591 -15.25340 6.423681 
1 1 1  -11    5   12 f   98.345   4.5086  127.234   11.580  127.234   11.580   0.0000   0.0000   98.345   4.5086  ?   ?  0.000000 4.508643 
1 1 1  -11    5   13 o   17.214   6.4694   2.9294   3.9459   3.9500   5.9449   2.1256   5.2755   20.608   7.8948   18.136   7.2865 2.471895 10.74341 
1 1 1  -11    5   14 f   39.654   4.7805   21.018   4.8507   16.511   7.1257   24.910   6.6219   34.431   8.0661   42.945   6.0739 -8.513596 10.09717 
1 1 1  -11    5   15 o   45.604   4.7254   27.719   5.5461   42.189   8.6513   17.623   7.2265   56.077   6.0006   35.554   7.9790 20.52322 9.983523 
1 1 1  -11    5   16 o  104.729   3.4300  144.100   9.3811  147.893   13.801  140.843   12.790  105.735   4.9980  103.250   4.7435 2.484688 6.890653 
1 1 1  -11    5   17 o   96.431   3.5228  122.309   8.8714  107.267   12.533  137.414   12.559   89.724   5.3734  101.919   4.7186 -12.19522 7.151185 
1 1 1  -11    5   18 o  120.625   3.4449  191.568   10.852  181.972   15.537  200.710   15.164  116.999   5.0848  123.026   4.7198 -6.027306 6.937743 
1 1 1  -11    5   19 o   66.963   3.9642   59.542   6.9015   53.762   10.088   64.628   9.4626   62.848   6.2282   69.344   5.2646 -6.495800 8.155134 
1 1 1  -11    5   20 o   58.305   4.1359   45.458   6.2567   41.024   9.6340   48.693   8.2279   54.218   6.9652   59.906   5.3145 -5.687847 8.761107 
1 1 1  -11    5   21 o   29.458   6.4181   12.388   4.7980   15.092   7.5246   10.535   6.2284   31.783   8.7765   26.920   8.1555 4.862223 11.98075 
1 1 1  -11    5   22 o   32.391   4.2163   14.321   3.4820   13.214   7.7032   14.605   3.9036   29.489   9.0961   32.538   4.7325 -3.049505 10.25356 
1 1 1  -11    5   23 o   16.044   5.8595   3.0982   3.1959  -0.7155   7.0185   4.0958   3.5896   17.397   7.7260   17.738   6.2426 -0.3416100 9.932795 
1 1 1  -11    5   27 o   48.201   3.5850   32.164   4.4804   22.140   6.0797   44.079   6.6283   37.708   6.4028   55.464   4.6181 -17.75627 7.894478 
1 1 1  -11    5   28 o   39.926   3.9985   22.550   4.1131   12.481   5.6123   34.232   6.0454   26.849   7.6395   48.432   4.8446 -21.58323 9.046099 
1 1 1  -11    6    1 f  234.134   3.8590  718.225   23.596  734.201   33.943  703.284   32.824  236.312   5.5000  231.302   5.4340 5.010132 7.731626 
1 1 1  -11    6    2 o   90.884   3.2014  108.113   7.5984  111.396   10.869  104.975   10.626   92.145   4.5168   89.329   4.5704 2.815445 6.425718 
1 1 1  -11    6    3 o   96.942   3.2011  123.016   8.1040  123.318   11.542  122.723   11.381   96.937   4.5592   96.708   4.5065 0.2285767 6.410518 
1 1 1  -11    6    4 o   66.367   3.4437   57.841   5.9480   57.618   8.4460   58.061   8.3779   66.042   4.9327   66.307   4.8724 -0.2640915 6.933324 
1 1 1  -11    6    5 o  111.541   3.1818  162.897   9.2684  158.647   13.088  167.172   13.127  109.920   4.5593  112.849   4.4542 -2.928841 6.373978 
1 1 1  -11    6    6 o  170.756   3.3915  381.961   15.124  369.151   21.000  395.764   21.799  167.598   4.7980  173.531   4.8102 -5.933121 6.794028 
1 1 1  -11    6    7 o  102.107   3.2187  136.551   8.5828  125.497   11.825  148.856   12.476   97.728   4.6335  106.455   4.4878 -8.727844 6.450511 
1 1 1  -11    6    8 o   48.455   4.0536   31.026   5.0823   31.973   7.1537   30.060   7.2219   48.916   5.7072   47.358   5.9721 1.558010 8.260646 
1 1 1  -11    6    9 o  114.212   3.2552  170.929   9.7093  179.612   13.665  162.076   13.798  116.894   4.4764  110.993   4.7602 5.900970 6.534333 
1 1 1  -11    6   10 o  110.841   3.1965  161.000   9.2526  152.931   12.763  169.937   13.433  107.832   4.5323  113.671   4.5250 -5.838745 6.404481 
1 1 1  -11    6   11 o  109.460   3.2281  157.058   9.2277  153.596   12.883  160.705   13.223  108.037   4.5663  110.506   4.5820 -2.468933 6.468827 
1 1 1  -11    6   12 o  158.887   3.3493  331.094   13.898  325.890   19.598  336.358   19.711  157.278   4.7715  159.798   4.7232 -2.520264 6.713806 
1 1 1  -11    6   13 o  129.161   3.2804  218.813   11.065  223.350   16.046  214.701   15.279  130.181   4.7199  127.669   4.5825 2.511696 6.578524 
1 1 1  -11    6   14 o   37.830   5.4701   19.316   5.2473   16.527   7.8000   21.621   7.0920   34.340   8.6902   39.677   7.1053 -5.336742 11.22522 
1 1 1  -11    6   15 f  139.580   3.4261  255.933   12.489  252.836   17.696  259.006   17.628  138.299   4.8996  140.004   4.8212 -1.704407 6.873925 
1 1 1  -11    6   16 o   94.028   3.5788  116.306   8.7879  117.806   12.790  114.964   12.095   94.101   5.2252   93.030   4.9966 1.071259 7.229711 
1 1 1  -11    6   17 o   22.913   7.2926   7.0174   4.9124   4.7591   7.9601   8.4065   6.2431   23.059   9.0519   25.154   8.2399 -2.094746 12.24067 
1 1 1  -11    6   18 o  145.983   3.5838  281.172   13.663  275.334   19.626  286.663   19.032  143.624   5.2327  146.706   4.9675 -3.082596 7.215044 
1 1 1  -11    6   22 o   32.797   4.3496   14.779   3.6336   23.318   7.9818   12.547   4.0810   39.360   8.0370   29.763   5.4513 9.596203 9.711339 
1 1 1  -11    6   23 o   13.371   5.3501   1.4673   2.8314  -0.8206   6.7049   1.9638   3.1236   16.814   7.5038   14.409   5.6658 2.405334 9.402575 
1 1 1  -11    6   24 o   31.994   4.2699   14.272   3.4785   7.9986   6.3950   16.908   4.1454   23.037   8.3077   34.642   4.7039 -11.60530 9.546936 
1 1 1  -11    6   25 o   20.971   5.6345   6.5806   3.1517   1.1980   5.2729   9.5725   3.9312   16.066   6.9230   25.120   6.0620 -9.054220 9.201950 
1 1 1  -11    6   26 o   43.982   3.7297   26.858   4.2436   16.179   5.7406   39.724   6.3012   31.631   7.1210   52.741   4.6215 -21.10977 8.489200 
1 1 1  -11    6   27 o   28.052   7.7653   13.661   5.8824   13.661   5.8824   0.0000   0.0000   28.052   7.7653  ?   ?  0.000000 7.765326 
1 1 1  -11    7    1 o  170.810   3.4553  382.153   15.413  394.720   22.397  370.846   21.244  173.313   4.9483  168.013   4.8418 5.300522 6.923092 
1 1 1  -11    7    2 o  112.740   3.2357  166.429   9.5268  161.618   13.329  171.453   13.622  110.941   4.6005  114.271   4.5646 -3.330704 6.480751 
1 1 1  -11    7    3 o  113.685   3.2317  169.245   9.5945  168.165   13.580  170.323   13.558  113.156   4.5954  113.885   4.5585 -0.7290955 6.472825 
1 1 1  -11    7    4 o   15.777   6.2997   1.6528   3.9166   3.1102   5.7154   0.3625   5.3779   19.635   7.6810   16.847   7.1161 2.788502 10.47080 
1 1 1  -11    7    5 f   38.895   4.6079   20.151   4.5895   19.652   6.4734   20.654   6.5078   37.991   6.7731   39.000   6.6268 -1.009132 9.475709 
1 1 1  -11    7    6 o  188.566   3.5212  466.059   17.340  459.537   24.304  472.821   24.748  186.889   4.9796  189.565   4.9991 -2.676453 7.055980 
1 1 1  -11    7    7 o  129.283   3.2604  218.995   11.008  197.279   14.737  246.401   16.556  122.497   4.6067  136.896   4.6310 -14.39888 6.532055 
1 1 1  -11    7    8 f   39.676   4.6969   20.994   4.7722   18.878   6.6081   23.300   6.8990   37.113   7.0762   41.443   6.5955 -4.329426 9.673321 
1 1 1  -11    7    9 o   51.690   3.9565   35.287   5.3003   37.915   7.5799   32.773   7.4144   53.316   5.5240   49.461   5.8536 3.855003 8.048594 
1 1 1  -11    7   10 o   90.265   4.7611  107.601   11.184   0.0000   0.0000  107.601   11.184  ?   ?    90.265   4.7611 0.000000 4.761108 
1 1 1  -11    7   11 o   58.422   3.8898   45.033   5.9009   46.278   8.6353   43.943   8.0823   58.889   5.6857   57.420   5.4554 1.468979 7.879601 
1 1 1  -11    7   12 o   56.828   4.2582   42.726   6.2735   52.734   9.7235   35.588   8.2113   62.797   6.0022   51.424   6.2423 11.37341 8.659801 
1 1 1  -11    7   17 o  101.309   3.6554  135.426   9.6710  126.693   13.806  143.839   13.551   97.225   5.4595  103.941   4.9924 -6.715927 7.397952 
1 1 1  -11    7   18 o   25.487   7.4401   9.1531   5.2603   20.735   9.1329   3.4034   6.4349   37.566   9.3471   20.258   8.0792 17.30787 12.35484 
1 1 1  -11    7   19 o   16.341   6.7253   1.5210   4.6232  -6.6810   7.5028   6.5415   5.8700   15.509   7.2835   22.522   7.9768 -7.012742 10.80175 
1 1 1  -11    7   20 o   32.186   6.5133   14.840   5.2867   2.6450   8.2217   23.438   6.9030   21.048   8.8397   40.536   6.7588 -19.48796 11.12753 
1 1 1  -11    7   21 o   18.694   6.9203   4.2163   4.4816   0.3035   7.2367   6.6504   5.7078   18.375   8.0130   22.161   7.8640 -3.785799 11.22722 
1 1 1  -11    7   22 o   29.306   4.7940   12.061   3.5422   20.442   7.8633   9.9275   3.9675   36.112   8.4823   26.073   5.9571 10.03867 10.36515 
1 1 1  -11    7   23 o   12.224   5.1801   0.4775   2.8647  -3.2097   5.8971   1.6163   3.2773   14.367   6.6492   14.130   5.7198 0.2376108 8.770805 
1 1 1  -11    7   24 o   16.350   5.6328   3.6803   2.9150   3.3554   5.6714   3.7969   3.3982   18.201   7.4649   16.831   6.0576 1.370361 9.613493 
1 1 1  -11    7   25 o   15.029   5.6164   2.8485   2.9657   0.2510   4.5528   4.7630   3.9087   14.330   6.2993   18.154   6.5006 -3.824244 9.052041 
1 1 1  -11    7   26 o   27.187   5.4851   11.250   3.7601   3.4214   5.2713   19.360   5.3651   17.301   7.1568   35.394   6.0198 -18.09374 9.351864 
1 1 1  -11    7   27 o   19.590   6.1918   6.1287   3.5460  -0.6527   5.0817   12.564   4.9505   14.043   6.3759   27.440   6.9119 -13.39621 9.403494 
1 1 1  -11    8   11 o   96.638   3.4793  122.589   8.7808  125.127   12.714  120.273   12.142   97.231   5.0243   95.355   4.8922 1.875710 7.012620 
1 1 1  -11    8   12 o  191.255   3.6770  480.670   18.365  500.129   27.032  463.987   25.029  194.414   5.3241  187.353   5.1155 7.061478 7.383388 
1 1 1  -11    8   13 o   98.290   3.6297  127.024   9.3170  123.858   13.504  129.900   12.872   96.518   5.3786   98.972   4.9961 -2.453293 7.341060 
1 1 1  -11    8   14 o   85.877   3.6855   97.074   8.2654  102.227   12.333   92.872   11.137   87.562   5.4198   83.535   5.1298 4.026825 7.462533 
1 1 1  -11    8   15 o   26.007   7.4061   9.3980   5.2724   22.929   8.7849   1.7804   6.5915   40.224   8.6220   19.359   8.0052 20.86469 11.76529 
1 1 1  -11    8   16 o   24.655   7.6216   8.3353   5.4048   20.449   9.0721   1.6701   6.7295   37.616   9.2901   19.370   8.0554 18.24600 12.29619 
1 1 1  -11    8   17 o   28.124   7.4055   11.265   5.5140   15.327   8.8735   8.7102   7.0378   32.443   9.7134   25.584   8.7550 6.858091 13.07670 
1 1 1  -11    8   18 o   95.950   3.6423  122.198   9.1268  126.799   13.902  118.713   12.100   96.579   5.5348   93.807   4.9566 2.772064 7.429832 
1 1 1  -11    8   19 f   29.659   7.0051   12.774   5.3393   19.232   8.7203   8.9006   6.7531   35.481   9.2985   25.173   8.5763 10.30819 12.64973 
1 1 1  -11    8   20 o   50.342   4.7527   34.698   6.1745   35.705   9.3045   33.906   8.2537   49.516   7.4242   48.713   6.6626 0.8026695 9.975406 
1 1 1  -11    8   21 o   31.362   4.6126   13.685   3.6650   8.4345   7.5514   15.303   4.1918   24.371   8.9907   33.020   5.0190 -8.648918 10.29679 
1 1 1  -11    8   22 o   83.936   3.1751   94.479   6.9598   67.422   10.334  116.939   9.4153   68.629   5.8208   92.776   3.8860 -24.14645 6.998778 
1 1 1  -11    8   23 o   15.148   5.5055   2.9172   2.8165  -6.4794   5.2479   6.7188   3.3379   11.849   5.7089   21.182   5.8439 -9.333285 8.169625 
1 1 1  -11    8   24 o   16.164   5.7336   3.5886   3.0339   3.6669   5.1297   3.5464   3.7625   17.805   7.1740   16.628   6.3019 1.177359 9.548804 
1 1 1  -11    8   25 o   17.705   5.8419   4.7319   3.1360   2.0073   4.5736   7.1494   4.3082   15.570   6.5688   21.033   6.8428 -5.463153 9.485383 
1 1 1  -11    8   26 o   14.362   5.7409   2.2948   3.2566   0.5567   4.8154   3.7596   4.4208   14.538   6.4306   16.888   6.7086 -2.350384 9.292950 
1 1 1  -11    9    1 o   64.590   3.8658   54.929   6.4908   46.058   9.0100   64.501   9.3588   58.767   5.9528   69.798   5.1711 -11.03056 7.885237 
1 1 1  -11    9    2 o   48.152   4.3005   30.697   5.3510   21.605   7.2983   41.266   7.8686   39.733   7.3026   55.681   5.4823 -15.94793 9.131514 
1 1 1  -11    9    3 o   59.969   3.8662   47.390   6.0225   61.834   9.0265   35.802   8.0853   68.330   5.0951   51.691   6.1075 16.63888 7.953710 
1 1 1  -11    9    4 o   63.215   3.8339   52.640   6.2994   46.923   8.8292   58.568   8.9903   59.328   5.7717   66.455   5.2224 -7.126678 7.783642 
1 1 1  -11    9    5 o  141.033   3.4051  260.815   12.541  254.792   17.369  267.376   18.128  139.111   4.7810  142.482   4.8719 -3.371506 6.825901 
1 1 1  -11    9    6 o  112.875   3.3598  167.073   9.9038  151.982   13.467  184.848   14.615  107.420   4.8006  118.483   4.7235 -11.06306 6.734746 
1 1 1  -11    9    7 o   91.418   3.3808  109.617   8.0713  122.948   11.839   98.039   11.033   96.618   4.6920   86.103   4.9270 10.51501 6.803693 
1 1 1  -11    9    8 o   31.302   5.8002   13.370   4.5668   7.8398   6.4800   18.826   6.4370   24.900   8.4015   37.043   6.9080 -12.14391 10.87689 
1 1 1  -11    9    9 o   41.928   5.0857   23.538   5.4547   18.425   7.8514   28.309   7.5837   36.316   8.4393   45.706   6.5399 -9.390812 10.67667 
1 1 1  -11    9   10 o   45.047   4.8383   27.076   5.6027   25.796   8.0525   28.277   7.8004   43.356   7.3761   45.605   6.7538 -2.248852 10.00099 
1 1 1  -11    9   11 o   99.671   3.6429  130.565   9.4823  145.321   14.525  119.606   12.518  104.635   5.3333   94.979   5.0649 9.655579 7.355039 
1 1 1  -11    9   12 o   34.818   6.7838   16.748   5.9466   16.669   9.0353   16.808   7.8985   34.349   9.6652   34.511   8.7512 -0.1620064 13.03834 
1 1 1  -11    9   13 o   46.011   5.1565   28.424   6.0894   20.742   9.1666   34.492   8.1466   38.140   9.2893   50.418   6.3265 -12.27802 11.23905 
1 1 1  -11    9   14 o   55.940   4.6504   41.739   6.7321   43.139   9.9787   40.569   9.1204   56.172   6.9508   54.594   6.5263 1.577309 9.534419 
1 1 1  -11    9   15 o   41.240   5.6646   23.166   5.9397   25.712   9.5160   21.541   7.6025   42.367   8.8845   39.090   7.7211 3.276653 11.77069 
1 1 1  -11    9   16 o   18.288   7.3478   2.4874   5.3649   2.6734   8.5302   2.3656   6.9006   21.846   9.0760   19.950   8.2143 1.895662 12.24129 
1 1 1  -11    9   17 o   55.733   4.6469   41.913   6.7019   46.161   10.561   39.048   8.6718   57.267   7.2221   53.032   6.3902 4.235168 9.643317 
1 1 1  -11    9   18 o   61.596   4.4076   51.220   7.0432   56.334   10.738   47.359   9.3308   63.380   6.5835   58.280   6.2271 5.100471 9.061935 
1 1 1  -11    9   19 o   35.846   6.0661   18.266   5.4761   10.892   8.0089   24.739   7.5044   27.148   9.3377   41.201   7.2387 -14.05299 11.81485 
1 1 1  -11    9   20 o   59.673   4.1626   48.435   6.4463   41.957   9.5582   53.840   8.7307   53.630   6.9907   62.074   5.4407 -8.443611 8.858371 
1 1 1  -11    9   21 o   20.341   8.1935   4.5909   6.6895   4.5909   6.6895   0.0000   0.0000   20.341   8.1935  ?   ?  0.000000 8.193523 
1 1 1  -11    9   22 o   61.670   3.3164   51.512   5.3215   41.969   8.3039   58.162   6.9320   53.469   6.0534   64.926   4.1095 -11.45694 7.316548 
1 1 1  -11    9   23 o   36.230   4.0998   18.376   3.8108   8.7321   5.6793   26.274   5.1396   23.191   7.8652   42.998   4.6511 -19.80696 9.137490 
1 1 1  -11    9   24 o   44.104   5.7484   29.361   6.4635   29.361   6.4635   0.0000   0.0000   44.104   5.7484  ?   ?  0.000000 5.748439 
1 1 1  -11    9   25 o   19.970   5.9050   6.3230   3.2948  -0.6258   4.6416   13.380   4.6776   13.521   6.1207   28.816   6.3838 -15.29551 8.843919 
1 1 1  -11   10    1 f   23.621   6.7808   7.5797   4.4022   13.813   6.7421   2.9469   5.8123   31.562   8.1300   19.561   7.7169 12.00093 11.20928 
1 1 1  -11   10    2 o  100.202   3.4047  131.663   8.9093  127.186   12.497  136.290   12.705   98.267   4.8696  101.739   4.7819 -3.471855 6.824962 
1 1 1  -11   10    3 o   82.293   3.5759   88.853   7.6850  106.276   11.346   74.085   10.446   89.690   4.8622   74.729   5.3887 14.96072 7.258073 
1 1 1  -11   10    4 o   58.549   4.0171   45.250   6.1050   41.866   8.5364   48.793   8.7345   55.940   5.9339   60.514   5.5902 -4.573463 8.152376 
1 1 1  -11   10    5 o   27.483   6.8230   10.436   4.8744   4.4310   6.6583   17.371   7.1554   21.776   8.3520   35.361   7.9426 -13.58517 11.52566 
1 1 1  -11   10    6 o   61.831   3.9957   50.456   6.4175   48.468   9.2106   52.331   8.9465   60.208   5.9351   62.677   5.5221 -2.469711 8.106762 
1 1 1  -11   10    7 o   13.536   6.0311  -1.6294   4.3121  -5.4586   6.6584   1.1367   5.6591   15.210   7.0483   17.795   7.3926 -2.584811 10.21418 
1 1 1  -11   10    8 o  148.246   3.4701  288.525   13.434  291.620   19.272  285.599   18.737  148.619   4.9656  147.105   4.8773 1.513687 6.960273 
1 1 1  -11   10    9 o   84.948   3.7426   94.857   8.3029   97.589   12.013   92.359   11.488   85.694   5.3956   83.382   5.3034 2.311836 7.565614 
1 1 1  -11   10   10 o   73.936   4.0240   72.190   7.7406   58.487   11.066   85.318   10.831   65.901   6.5153   80.107   5.2057 -14.20550 8.339547 
1 1 1  -11   10   11 o  143.055   5.0128  271.109   18.728   0.0000   0.0000  271.109   18.728  ?   ?   143.055   5.0128 0.000000 5.012844 
1 1 1  -11   10   12 o   35.806   6.5081   17.684   5.8615   16.995   8.6736   18.263   7.9520   34.531   9.3765   35.882   8.5986 -1.350258 12.72217 
1 1 1  -11   10   13 o  117.699   3.6296  182.610   11.156  184.685   16.447  180.842   15.183  117.717   5.3501  116.642   4.9845 1.074959 7.312243 
1 1 1  -11   10   14 o   45.120   5.7347   27.709   6.6046   25.401   10.053   29.461   8.7608   41.853   9.4240   45.896   7.5735 -4.042435 12.09010 
1 1 1  -11   10   15 o   66.146   4.4460   58.521   7.6354   55.541   11.515   60.860   10.200   63.294   7.0882   66.867   5.9018 -3.573853 9.223559 
1 1 1  -11   10   16 o   27.632   7.4146   11.040   5.4618   3.1258   8.4699   16.673   7.1461   21.812   9.0514   33.697   8.1986 -11.88518 12.21250 
1 1 1  -11   10   17 o   13.048   6.0344  -3.4206   4.8452   1.3979   8.1567  -6.0480   6.0230   20.212   8.6581   13.607   6.4318 6.605044 10.78568 
1 1 1  -11   10   18 o   49.147   5.0918   33.310   6.4405   29.098   9.7899   36.524   8.5515   43.650   8.8901   50.596   6.6317 -6.945393 11.09110 
1 1 1  -11   10   19 o   53.276   4.6180   39.015   6.3616   40.129   9.5271   38.119   8.5459   52.291   7.1649   51.435   6.5078 0.8564606 9.679197 
1 1 1  -11   10   20 o   96.271   3.1903  124.288   8.0208   94.346   11.735  150.545   10.989   81.602   5.5392  105.164   4.0011 -23.56237 6.833127 
1 1 1  -11   10   21 o   47.016   3.6945   30.262   4.4997   17.227   7.0095   39.399   5.8684   32.434   8.2547   53.294   4.2518 -20.85990 9.285336 
1 1 1  -11   10   22 o   24.155   5.5421   8.7398   3.4219   2.7859   5.6836   12.125   4.2857   17.566   7.3621   28.289   5.9878 -10.72235 9.489667 
1 1 1  -11   10   23 o   23.634   5.6856   8.5939   3.4665   4.5293   5.0763   12.146   4.7451   18.282   7.2120   27.484   6.6770 -9.202158 9.828310 
1 1 1  -11   10   24 o   43.780   3.8926   27.116   4.4041   13.836   6.0530   42.054   6.4197   27.729   7.9486   53.774   4.6161 -26.04540 9.191729 
1 1 1  -11   11    1 o   93.638   3.5285  115.057   8.6286  102.505   11.786  129.553   12.667   87.992   5.1515   99.137   4.8925 -11.14467 7.104568 
1 1 1  -11   11    2 o   68.308   3.9748   61.520   7.0599   63.779   10.086   59.351   9.8850   69.226   5.6280   66.741   5.7269 2.485184 8.029437 
1 1 1  -11   11    3 o  136.226   3.4511  243.517   12.278  233.053   16.933  255.117   17.828  132.941   4.8774  139.083   4.9083 -6.142334 6.919538 
1 1 1  -11   11    4 o  118.764   3.4151  185.093   10.592  188.061   15.040  182.171   14.920  119.419   4.8225  117.525   4.8613 1.894363 6.847543 
1 1 1  -11   11    5 o   68.350   3.9187   61.614   6.9657   54.712   9.6178   69.228   10.102   64.002   5.8178   72.155   5.4001 -8.153305 7.937791 
1 1 1  -11   11    6 o   97.161   3.6076  124.004   9.1539  127.621   13.246  120.698   12.664   98.126   5.1876   95.444   5.0994 2.682076 7.274282 
1 1 1  -11   11    7 o  150.864   3.5875  299.033   14.134  310.694   20.683  288.815   19.360  153.271   5.1672  147.831   5.0148 5.440720 7.200547 
1 1 1  -11   11    8 f   37.271   5.9952   18.914   5.6376   25.622   9.1468   14.805   7.1591   42.823   8.4789   32.481   8.3831 10.34177 11.92344 
1 1 1  -11   11    9 o   67.978   4.1693   61.155   7.3658   67.263   10.979   56.155   9.9330   70.819   5.9926   64.678   5.9473 6.140862 8.442864 
1 1 1  -11   11   10 o  126.711   3.6326  211.373   12.021  226.343   17.898  199.071   16.225  130.542   5.2499  122.494   5.0718 8.047806 7.299613 
1 1 1  -11   11   11 f  138.350   5.2990  254.675   19.145  254.675   19.145   0.0000   0.0000  138.350   5.2990  ?   ?  0.000000 5.298985 
1 1 1  -11   11   12 o   52.036   4.9781   36.343   6.6824   27.972   9.3765   44.983   9.5259   44.465   8.3822   57.447   6.4617 -12.98263 10.58377 
1 1 1  -11   11   13 o   29.841   7.4401   12.657   5.7780   2.4670   9.1606   19.390   7.4461   22.404   9.3647   36.873   7.9653 -14.46975 12.29400 
1 1 1  -11   11   14 o   58.471   4.7963   46.033   7.2594   41.843   10.867   49.410   9.7554   54.364   7.8842   59.942   6.3275 -5.577770 10.10933 
1 1 1  -11   11   15 o   42.562   5.5786   25.005   6.0514   14.843   8.8404   33.966   8.3011   31.449   9.7517   49.206   6.6285 -17.75692 11.79116 
1 1 1  -11   11   16 o   43.491   5.5570   26.261   6.1673   21.815   9.6806   29.298   8.0011   37.425   9.7920   45.232   6.9995 -7.807682 12.03646 
1 1 1  -11   11   17 o   50.552   4.9278   35.154   6.4227   18.094   8.9764   53.050   9.1938   33.773   9.6790   61.636   5.7792 -27.86303 11.27313 
1 1 1  -11   11   18 o   14.710   6.4098  -0.0492   4.6228  -1.4310   7.3634   0.8496   5.9391   17.317   7.7858   17.072   7.3519 0.2451973 10.70838 
1 1 1  -11   11   19 o   15.361   6.5386   1.0110   4.5991   1.0998   7.0818   0.9462   6.0482   18.186   7.9287   17.030   7.3763 1.155993 10.82931 
1 1 1  -11   11   20 o   54.562   5.9141   43.534   8.2921   43.534   8.2921   0.0000   0.0000   54.562   5.9141  ?   ?  0.000000 5.914099 
1 1 1  -11   11   21 o   17.685   5.9468   4.5480   3.2465  -1.4700   5.7795   7.3223   3.9241   14.825   6.7572   21.723   6.4494 -6.898212 9.340998 
1 1 1  -11   11   22 o   38.036   6.4518   22.625   6.1796   22.625   6.1796   0.0000   0.0000   38.036   6.4518  ?   ?  0.000000 6.451828 
1 1 1  -11   11   23 o   9.7401   4.5696  -2.2601   2.9408  -2.8486   4.6703  -1.8735   3.7855   12.247   5.7497   11.487   5.3201 0.7596178 7.833382 
1 1 1  -11   11   24 o   34.638   4.4644   17.589   3.9445   10.150   5.3962   26.124   5.7802   23.630   7.6563   41.195   5.5109 -17.56511 9.433389 
1 1 1  -11   12    1 o   88.298   3.6963  102.417   8.5235  102.510   12.206  102.328   11.908   87.897   5.3426   87.852   5.2136 0.4522705E-01 7.464963 
1 1 1  -11   12    2 o   85.571   3.7228   96.208   8.3193  102.978   11.832   89.588   11.699   88.134   5.1634   82.101   5.4882 6.032402 7.535293 
1 1 1  -11   12    3 o   67.915   3.9414   60.860   6.9605   55.242   9.6619   66.922   10.036   64.292   5.8175   70.901   5.4623 -6.608955 7.980014 
1 1 1  -11   12    4 o   69.062   4.0834   62.990   7.3320   58.428   10.380   67.533   10.358   66.045   6.0865   71.169   5.6189 -5.124245 8.283517 
1 1 1  -11   12    5 o  102.351   3.6464  137.700   9.7464  142.405   14.176  133.483   13.422  103.587   5.2574  100.317   5.1405 3.269974 7.352942 
1 1 1  -11   12    6 o   82.227   3.8777   88.995   8.3269   90.926   12.242   87.332   11.360   82.545   5.7140   80.982   5.4023 1.562889 7.863510 
1 1 1  -11   12    7 o  122.701   3.6532  198.099   11.706  185.837   16.482  210.579   16.629  118.335   5.3335  126.071   5.0508 -7.736031 7.345539 
1 1 1  -11   12    8 o   76.244   4.1680   76.952   8.2675   79.646   12.105   74.598   11.318   76.993   6.0696   74.571   5.8592 2.422462 8.436216 
1 1 1  -11   12    9 o   48.747   7.0571   32.649   8.7226   0.0000   0.0000   32.649   8.7226  ?   ?    48.747   7.0571 0.000000 7.057150 
1 1 1  -11   12   10 o   43.007   5.6548   25.119   6.1972   28.760   9.6003   22.518   8.1142   45.108   8.4605   39.932   8.0587 5.175781 11.68432 
1 1 1  -11   12   11 o   52.940   5.1693   37.748   7.0556   28.852   10.301   45.609   9.6838   44.780   9.1185   57.744   6.5367 -12.96432 11.21944 
1 1 1  -11   12   12 o   49.829   5.4123   33.705   6.9297   29.583   10.375   37.025   9.3111   45.133   9.1165   51.582   7.1003 -6.448689 11.55527 
1 1 1  -11   12   13 o   33.558   6.9821   16.056   5.9197   21.271   9.3942   12.620   7.6238   37.679   9.5381   29.441   9.0438 8.238098 13.14406 
1 1 1  -11   12   14 o   14.381   6.4210  -1.4715   4.9158   3.2692   7.9747  -4.3769   6.2430   21.310   8.8080   14.730   6.8255 6.580595 11.14308 
1 1 1  -11   12   15 o   19.686   7.5082   4.3720   5.3621   14.077   8.6611  -1.6599   6.8280   30.263   9.6887   16.838   7.5393 13.42507 12.27648 
1 1 1  -11   12   16 o   14.224   6.3832  -1.4909   4.9243   0.3547   7.7027  -2.7666   6.4039   18.827   8.2369   15.571   7.1033 3.256413 10.87674 
1 1 1  -11   12   17 o   24.195   7.3164   8.7996   5.0160   9.5796   7.7044   8.2257   6.6085   25.311   9.1199   23.765   8.4587 1.545940 12.43873 
1 1 1  -11   12   18 o   38.559   5.7437   21.531   5.6073   14.691   7.8784   28.553   7.9823   29.613   9.2097   43.271   7.3252 -13.65804 11.76761 
1 1 1  -11   12   19 o   28.861   5.0489   12.044   3.6669   2.3197   6.0492   17.693   4.6105   17.706   7.5168   35.007   5.2012 -17.30146 9.140816 
1 1 1  -11   12   20 o   21.917   5.8725   7.3392   3.4292   11.421   6.2113   5.5497   4.1127   25.928   8.1948   19.266   6.6877 6.662111 10.57732 
1 1 1  -11   12   21 o   17.199   6.0330   4.3479   3.3511  -0.8144   5.0834   8.3156   4.4566   14.108   6.3941   22.527   6.9137 -8.419457 9.417226 
1 1 1  -11   12   22 o   20.837   6.2309   7.0583   3.6530   4.8563   5.4556   8.8480   4.9184   18.348   7.3964   22.572   7.3091 -4.223640 10.39852 
1 1 1  -11   13    1 o  111.860   3.6128  164.461   10.554  174.325   15.202  155.283   14.664  114.802   5.0705  108.319   5.1837 6.482925 7.251225 
1 1 1  -11   13    2 f   24.463   7.7077   7.9948   5.4982   3.9625   8.0016   11.602   7.5679   22.640   9.0154   29.148   9.0200 -6.508276 12.75296 
1 1 1  -11   13    3 o   47.178   5.1207   29.807   6.2077   28.166   9.1888   31.184   8.4196   45.026   8.1130   47.788   6.9501 -2.762516 10.68287 
1 1 1  -11   13    4 o   49.767   5.2175   33.184   6.6802   30.355   9.6865   35.750   9.2248   46.701   8.2438   51.150   7.0971 -4.449108 10.87793 
1 1 1  -11   13    5 o  111.615   5.1877  165.332   15.121   0.0000   0.0000  165.332   15.121  ?   ?   111.615   5.1877 0.000000 5.187700 
1 1 1  -11   13    6 o   72.030   4.2084   68.747   7.8819   58.683   11.212   78.580   11.083   65.812   6.6130   76.618   5.5771 -10.80584 8.650758 
1 1 1  -11   13    7 o   16.082   7.0411  -0.9886   5.6375  -2.6891   8.6853   0.2493   7.4107   19.167   8.5482   19.284   8.2564 -0.1169510 11.88446 
1 1 1  -11   13    8 o   45.716   5.7671   28.380   6.7321   26.544   10.038   29.881   9.0759   43.010   9.2141   46.240   7.7930 -3.229889 12.06776 
1 1 1  -11   13    9 f   28.802   8.0146   11.768   6.2491   14.525   9.4718   9.6426   8.3157   31.961   10.121   27.210   9.5059 4.751421 13.88548 
1 1 1  -11   13   10 o   30.374   7.5555   13.171   5.9685   11.499   8.7183   14.647   8.1881   28.893   9.7451   31.794   9.2829 -2.900917 13.45881 
1 1 1  -11   13   11 o   23.855   7.6795   7.8412   5.4356   9.9273   8.6704   6.4904   6.9769   27.283   9.6912   23.315   8.6338 3.967966 12.97929 
1 1 1  -11   13   12 o   53.187   6.6036   39.589   8.9750   0.0000   0.0000   39.589   8.9750  ?   ?    53.187   6.6036 0.000000 6.603590 
1 1 1  -11   13   13 o   14.030   6.3443  -2.0886   4.9716  -1.2037   8.3054  -2.5827   6.2064   18.862   8.3893   15.560   7.0573 3.302569 10.96293 
1 1 1  -11   13   14 o   21.680   7.6699   6.3233   5.4256   10.566   8.4587   3.3576   7.0721   26.908   9.5706   20.271   8.3275 6.636431 12.68636 
1 1 1  -11   13   15 o   29.746   6.9408   13.152   5.2933   4.0630   7.6762   21.393   7.3089   21.072   8.6684   37.697   7.6849 -16.62445 11.58447 
1 1 1  -11   13   16 o   17.372   6.9466   2.9563   4.7701  -1.2369   7.3539   6.0020   6.2675   17.257   7.7678   21.378   8.1260 -4.120487 11.24149 
1 1 1  -11   13   17 o   22.130   7.1512   7.4415   4.7101   4.8023   7.0472   9.5723   6.3321   20.524   8.3582   24.578   8.3050 -4.054274 11.78275 
1 1 1  -11   13   18 o   39.944   4.6699   22.628   4.7795   24.834   6.7440   20.401   6.7746   40.360   6.6286   35.804   7.4861 4.555397 9.998988 
1 1 1  -11   13   19 o   41.476   6.4979   26.488   6.8070   16.781   8.7464   41.398   10.840   29.738   9.7535   49.203   8.7573 -19.46521 13.10809 
1 1 1  -11   13   21 o   34.217   9.6257   23.987   8.9628   23.987   8.9628   0.0000   0.0000   34.217   9.6257  ?   ?  0.000000 9.625706 
1 1 1  -11   13   22 o   19.857   6.0430   6.4655   3.4139   2.6654   4.9794   9.8363   4.6897   15.968   6.8005   23.645   7.0574 -7.676558 9.800724 
1 1 1  -11   14    1 o   64.788   4.4249   55.719   7.4420   53.425   10.374   58.151   10.681   62.873   6.4080   65.653   6.3075 -2.780647 8.991529 
1 1 1  -11   14    2 o   69.374   4.3886   63.857   7.9100   66.692   11.460   61.277   10.932   70.322   6.3073   67.392   6.2836 2.929024 8.903138 
1 1 1  -11   14    3 o  141.349   3.7291  263.274   13.765  272.520   20.234  255.309   18.781  143.091   5.4148  138.606   5.1886 4.484711 7.499398 
1 1 1  -11   14    4 o   15.227   6.8342  -2.3394   5.6464 -17.1399   8.2432   10.743   7.7501   13.386   6.5986   28.166   9.1785 -14.78036 11.30426 
1 1 1  -11   14    5 o  102.730   3.9002  139.344   10.464  139.689   15.256  139.038   14.378  102.049   5.7480  101.960   5.4194 0.8900452E-01 7.899929 
1 1 1  -11   14    6 o   62.236   4.8712   51.830   7.8540   46.393   11.806   56.147   10.520   57.662   8.0604   64.264   6.3512 -6.602650 10.26195 
1 1 1  -11   14    7 o  109.026   3.9382  157.307   11.213  149.218   15.929  165.251   15.787  105.214   5.8199  111.075   5.4423 -5.860558 7.968102 
1 1 1  -11   14    8 o   34.813   7.3332   17.202   6.4564   18.551   10.046   16.253   8.4276   35.395   10.267   33.353   9.3168 2.041843 13.86421 
1 1 1  -11   14    9 o   43.838   5.9480   26.499   6.6337   22.673   10.186   29.318   8.7418   38.841   9.9861   45.420   7.6412 -6.578743 12.57418 
1 1 1  -11   14   10 o   19.767   7.8559   3.5132   6.0648  -2.9209   9.2600   8.3463   8.0256   19.237   8.6824   25.391   9.2837 -6.154072 12.71110 
1 1 1  -11   14   11 o   71.453   4.3527   68.840   8.0835   61.107   11.936   75.391   10.986   65.636   7.0754   73.948   5.7338 -8.312355 9.107037 
1 1 1  -11   14   12 o   26.887   9.6396   10.404   8.5973   10.404   8.5973   0.0000   0.0000   26.887   9.6396  ?   ?  0.000000 9.639604 
1 1 1  -11   14   13 o   26.138   7.6743   10.245   5.5824   0.9793   7.8468   19.741   7.9434   19.320   8.3849   35.729   8.6137 -16.40961 12.02092 
1 1 1  -11   14   14 o   19.506   7.3075   4.7707   5.0265   0.0794   7.2113   9.2039   7.0102   17.943   7.9064   24.829   8.7248 -6.886444 11.77433 
1 1 1  -11   14   15 o   23.791   7.4264   8.6911   5.1175  -3.2067   7.3912   19.646   7.0924   16.201   7.4789   35.390   7.8768 -19.18883 10.86171 
1 1 1  -11   14   18 o   13.186   5.4829   1.2343   3.1168   4.3425   5.6198  -0.1464   3.7456   18.536   7.4946   12.842   5.6765 5.693176 9.401721 
1 1 1  -11   14   19 o   22.344   6.0333   7.9521   3.6030   2.3429   5.1292   13.416   5.0623   16.201   6.9009   28.476   6.8834 -12.27476 9.747021 
1 1 1  -11   14   20 o   34.308   4.7839   17.540   4.1696   15.115   5.9231   19.922   5.8706   28.962   7.6989   34.642   6.7317 -5.680309 10.22687 
1 1 1  -11   14   21 o   15.778   6.0520   3.5664   3.4962  -0.3115   4.9156   7.5360   4.9735   13.756   6.2553   20.542   7.3353 -6.786074 9.640258 
1 1 1  -11   15    1 o   41.763   6.0026   23.826   6.3585   21.644   9.3697   25.689   8.6572   38.731   9.3661   42.711   8.0569 -3.979462 12.35469 
1 1 1  -11   15    2 o   17.884   7.4197   1.4158   5.6898   6.3465   8.5367  -2.5254   7.6321   24.659   9.4573   17.877   7.9901 6.782204 12.38070 
1 1 1  -11   15    3 f   47.147   5.7814   30.230   6.9691   15.533   9.9664   44.292   9.7489   32.949   10.377   56.851   6.6947 -23.90142 12.34889 
1 1 1  -11   15    4 o   17.053   7.2268   0.6068   5.5754  -3.1982   9.2025   2.8134   7.0080   19.377   8.7089   20.469   8.3354 -1.092022 12.05498 
1 1 1  -11   15    5 o   43.786   6.3236   26.455   7.0215   21.505   10.402   30.598   9.5165   38.038   10.243   46.399   8.1511 -8.360928 13.09077 
1 1 1  -11   15    6 o   45.138   6.1877   28.121   7.1020   11.006   10.169   44.417   9.9227   28.891   10.467   56.588   6.8543 -27.69773 12.51184 
1 1 1  -11   15    7 o   46.852   5.8632   30.236   7.0168   19.922   10.380   38.914   9.5217   36.188   10.419   52.642   7.1078 -16.45388 12.61285 
1 1 1  -11   15    8 o   9.6139   4.8116 -13.6565   5.0892 -12.9451   8.1399 -14.1130   6.5208   14.140   6.8828   11.643   5.7635 2.497088 8.977259 
1 1 1  -11   15    9 o   59.297   4.8339   47.868   7.4205   50.840   11.275   45.597   9.8561   59.556   7.4093   56.772   6.7820 2.784096 10.04462 
1 1 1  -11   15   10 o   16.844   7.2704   0.3949   5.8352  -6.0217   9.7220   4.0081   7.2953   18.113   8.4353   20.998   8.5220 -2.885513 11.99076 
1 1 1  -11   15   11 o   26.119   8.0610   10.250   6.0488   4.3071   9.2705   14.656   7.9820   22.547   9.4224   30.549   9.2275 -8.001823 13.18814 
1 1 1  -11   15   14 o   14.766   6.6364  -1.0361   5.3441 -14.4687   9.5853   5.0224   6.4374   14.715   7.2266   20.267   8.0814 -5.552155 10.84124 
1 1 1  -11   15   15 o   32.901   5.2520   15.750   4.3609   12.871   6.0537   18.857   6.2873   27.933   7.9294   34.617   7.1898 -6.684332 10.70366 
1 1 1  -11   15   16 o   23.451   6.3777   8.6316   4.0092   12.370   5.7037   4.9804   5.6365   27.197   7.6885   19.209   7.5927 7.987345 10.80567 
1 1 1  -11   15   17 o   20.073   6.4062   6.3650   3.7888   3.2018   5.1682   10.040   5.5707   17.103   7.0817   24.143   7.7745 -7.039812 10.51635 
1 1 1  -11   15   18 o   37.355   4.3475   20.202   4.1619   14.881   5.7780   25.939   5.9998   29.182   7.5311   40.956   5.7693 -11.77459 9.486925 
1 1 1  -11   15   19 f   27.673   5.4100   11.956   3.7695   7.9245   5.2716   16.174   5.3922   20.967   7.5450   30.802   6.8773 -9.835451 10.20903 
1 1 1  -11   15   20 o   26.681   5.9120   11.612   4.0110   4.7858   5.3466   20.398   6.0660   17.715   7.2547   34.316   7.0058 -16.60112 10.08524 
1 1 1  -11   16    1 o  109.325   3.9165  158.430   11.182  151.679   16.035  164.821   15.601  105.874   5.8218  110.769   5.3931 -4.894753 7.935864 
1 1 1  -11   16    2 o  108.810   3.9543  157.124   11.236  160.842   16.433  153.859   15.399  108.951   5.7963  106.718   5.5445 2.232605 8.021088 
1 1 1  -11   16    3 o   40.447   6.4559   22.832   6.5900   26.624   9.9297   19.847   8.8097   42.496   9.2131   36.599   9.2213 5.896393 13.03504 
1 1 1  -11   16    4 o   47.550   5.6449   31.050   6.8728   27.401   10.722   33.595   8.9542   42.642   9.8298   48.748   7.2546 -6.105927 12.21700 
1 1 1  -11   16    5 o   26.759   7.9905   10.382   6.0107   9.8616   9.2094   10.769   7.9334   27.154   9.9423   27.491   9.2960 -0.3365269 13.61117 
1 1 1  -11   16    6 o   44.757   5.6538   27.781   6.4610   31.611   10.243   25.251   8.3260   46.006   8.8471   41.495   7.9730 4.511375 11.90965 
1 1 1  -11   16    7 o   43.028   13.650   33.099   17.221   33.099   17.221   0.0000   0.0000   43.028   13.650  ?   ?  0.000000 13.64989 
1 1 1  -11   16   10 o   45.514   6.2872   29.855   7.2736   25.180   13.404   31.806   8.6595   37.178   12.068   46.185   7.4316 -9.007267 14.17303 
1 1 1  -11   16   11 o   73.388   6.5541   78.458   12.429   78.458   12.429   0.0000   0.0000   73.388   6.5541  ?   ?  0.000000 6.554075 
1 1 1  -11   16   12 o   18.677   7.3741   4.0630   5.3112   15.096   8.3890  -3.3178   6.8615   29.600   9.5415   15.441   7.1554 14.15822 11.92649 
1 1 1  -11   16   13 f   18.194   7.1065   4.0869   4.8868  -3.8201   8.8580   7.5463   5.8590   17.088   7.9892   22.125   7.9551 -5.037310 11.27431 
1 1 1  -11   16   14 o   22.179   6.5908   7.7271   4.0967   6.6146   5.7184   8.9002   5.8720   20.864   7.7985   23.235   7.9952 -2.371454 11.16876 
1 1 1  -11   16   15 o   32.057   7.4141   16.971   6.0832   16.971   6.0832   0.0000   0.0000   32.057   7.4141  ?   ?  0.000000 7.414085 
1 1 1  -11   16   16 o   20.671   6.4196   6.9070   3.8295   2.0948   5.1442   12.889   5.7353   16.028   6.8711   27.099   7.7269 -11.07115 10.34009 
1 1 1  -11   16   17 o   26.568   5.8045   11.226   3.9148  -0.1087   5.1080   27.361   6.0944   14.221   6.4307   41.917   5.7163 -27.69604 8.604126 
1 1 1  -11   16   18 o   14.776   5.8886   2.7903   3.4164   4.1064   5.0482   1.6782   4.6405   17.063   7.0257   14.799   6.4356 2.264189 9.527703 
1 1 1  -11   17    1 o   26.389   10.685   7.2146   11.439  -4.9234   16.983   17.295   15.476   24.916   11.441   33.921   12.799 -9.005339 17.16732 
1 1 1  -11   17    5 o   39.499   8.3279   23.580   8.3198   46.335   14.131   11.508   10.293   53.959   10.405   28.131   10.473 25.82790 14.76324 
1 1 1  -11   17    6 o   24.018   7.6420   8.4741   5.3946   7.0535   8.9697   9.2792   6.7523   24.162   9.5693   25.133   8.5758 -0.9706860 12.84969 
1 1 1  -11   17    7 o   50.438   5.1802   35.436   6.7265   34.334   10.144   36.301   8.9863   47.278   8.5296   49.743   7.1208 -2.465401 11.11126 
1 1 1  -11   17    8 o   39.538   6.1553   22.625   6.1488   27.891   9.1353   18.263   8.3140   42.180   8.5851   33.506   9.2143 8.674686 12.59393 
1 1 1  -11   17    9 o   30.877   7.0234   14.515   5.5356   17.635   8.3868   12.106   7.3686   32.461   9.3711   27.333   8.9518 5.128500 12.95967 
1 1 1  -11   17   10 o   16.159   6.8538   1.5093   5.0220   5.4806   7.7798  -1.3277   6.5754   21.394   8.7552   16.085   7.2827 5.309793 11.38822 
1 1 1  -11   17   11 o   30.645   6.6239   14.461   5.1465   15.739   7.3534   13.234   7.2053   30.305   8.7824   27.776   8.8312 2.528381 12.45475 
1 1 1  -11   17   12 o   14.314   6.0844   1.1205   3.9721   3.7907   5.9240  -1.0604   5.3539   18.458   7.6067   14.501   6.5681 3.956977 10.04997 
1 1 1  -11   17   13 o   14.656   6.4880   0.2299   4.9110   1.0828   8.5901  -0.1843   5.9857   18.443   8.3397   15.582   7.0115 2.860900 10.89545 
1 1 1  -11   17   14 o   13.851   5.9199   1.1206   3.7979  -0.4029   5.1855   2.8836   5.5781   14.396   6.4974   17.035   7.2243 -2.639079 9.716310 
1 1 1  -11   17   15 o   12.481   5.5088   0.1538   3.5151   2.2975   4.8338  -2.2521   5.1209   15.708   6.6953   13.070   6.0987 2.637629 9.056543 
1 1 1  -11   17   16 o   16.712   6.1520   4.3174   3.5329   3.8299   5.3560   4.6928   4.7005   17.019   7.1406   17.500   6.9284 -0.4808083 9.949364 
1 1 1  -11   17   17 o   29.808   5.4213   14.028   4.0647   4.8722   5.6806   23.634   5.8185   17.802   7.4021   38.081   6.0532 -20.27892 9.562063 
1 1 1  -11   18    1 o   13.329   6.2025  -3.8937   5.2390 -11.5443   8.3261   1.1207   6.7407   14.584   7.0665   18.323   7.8606 -3.739832 10.56996 
1 1 1  -11   18    2 o   65.194   4.6257   58.108   7.8245   55.536   11.557   60.284   10.632   61.729   7.3114   65.172   6.3263 -3.442558 9.668434 
1 1 1  -11   18    3 f   29.822   7.6231   13.476   5.9596   11.269   9.1385   15.109   7.8612   27.324   9.9192   30.899   9.1169 -3.574366 13.47255 
1 1 1  -11   18    4 o   40.953   6.1892   24.156   6.4129   21.609   9.8105   26.056   8.4740   36.083   10.043   41.230   8.1591 -5.146885 12.93924 
1 1 1  -11   18    5 o   21.201   7.3724   6.3727   4.9990   2.0278   7.8855   9.2922   6.4639   19.684   8.4742   24.739   8.3909 -5.054859 11.92555 
1 1 1  -11   18    6 o   28.369   7.5153   12.488   5.6567   11.087   8.5828   13.564   7.5214   26.429   9.6100   28.816   9.0047 -2.387379 13.16953 
1 1 1  -11   18    7 f   17.765   7.2295   3.0711   5.2676   1.3501   7.8789   4.4621   7.0834   18.916   8.3018   20.311   8.3379 -1.394983 11.76612 
1 1 1  -11   18    8 o   22.435   7.4933   7.8043   5.1542   17.545   8.4678   2.0718   6.4962   31.597   9.4952   17.979   7.7147 13.61835 12.23419 
1 1 1  -11   18    9 o   17.597   6.9460   3.6962   4.7114  -0.0219   7.0813   6.6494   6.3109   17.066   7.6570   21.255   8.1363 -4.189110 11.17267 
1 1 1  -11   18   10 o   14.593   6.1728   1.3486   4.0557   0.2230   6.0104   2.2896   5.4953   15.979   7.1198   16.885   7.1660 -0.9054651 10.10167 
1 1 1  -11   18   11 f   16.299   6.4076   3.2582   3.9943   6.0549   5.6486   0.4612   5.6489   20.011   7.6886   15.598   6.9290 4.413045 10.35020 
1 1 1  -11   18   12 o   23.225   6.5765   8.8078   4.1695   7.2756   5.7144   10.552   6.0975   20.933   7.8014   24.251   8.1499 -3.317696 11.28200 
1 1 1  -11   18   13 o   17.259   7.2124   3.6807   5.4318   3.6807   5.4318   0.0000   0.0000   17.259   7.2124  ?   ?  0.000000 7.212402 
1 1 1  -11   18   14 o   12.584   5.6558  -0.2075   3.8810   5.7312   5.4630  -6.2584   5.5144   18.716   7.4504   11.701   5.6886 7.014778 9.373862 
1 1 1  -11   18   15 o   18.959   6.1657   6.0535   3.4979   10.697   5.6080   3.0968   4.4751   23.442   7.8159   15.728   6.5573 7.714532 10.20223 
1 1 1  -11   19    1 o   30.032   7.2039   13.746   5.5774   10.630   9.3461   15.469   6.9508   26.320   9.9425   31.205   8.3607 -4.884827 12.99059 
1 1 1  -11   19    2 o   17.886   7.2143   3.1388   5.1933   3.3534   8.6395   3.0174   6.4985   20.889   8.9283   18.973   7.9053 1.915829 11.92513 
1 1 1  -11   19    3 o   31.055   6.9332   14.728   5.4806   21.111   9.0973   11.092   6.8665   35.121   9.6304   26.211   8.6442 8.910221 12.94093 
1 1 1  -11   19    4 f   18.703   7.2952   4.2622   5.1443   4.4782   8.5792   4.1410   6.4280   21.185   8.9703   19.530   7.9713 1.655005 12.00036 
1 1 1  -11   19    5 o   29.778   7.2604   13.998   5.5951   15.465   8.7339   12.977   7.2866   29.430   9.7511   27.618   8.8915 1.812225 13.19630 
1 1 1  -11   19    6 o   40.450   5.5593   23.979   5.7174   19.650   8.5290   27.512   7.7049   33.176   9.4099   41.808   7.3239 -8.631481 11.92415 
1 1 1  -11   19    7 o   15.299   6.4355   1.6962   4.3691   4.3194   6.7032  -0.2414   5.7609   19.362   8.0449   15.467   6.9254 3.894709 10.61517 
1 1 1  -11   19    8 o   23.610   6.9228   9.0476   4.5453   10.656   6.6533   7.6404   6.2242   24.626   8.5084   21.719   8.1326 2.906349 11.76997 
1 1 1  -11   19    9 o   18.567   6.6739   5.2132   4.1235  -0.3510   5.7332   11.176   5.9349   15.126   6.8289   25.250   8.0136 -10.12376 10.52861 
1 1 1  -11   19   10 o   9.1309   4.4888  -6.4925   3.7280   1.0934   5.4612 -13.1120   5.1015   15.574   6.8706   9.3339   4.6918 6.240118 8.319765 
1 1 1  -11   19   11 o   12.782   5.6898   0.0114   3.8285  -4.3196   5.4488   4.2343   5.3804   12.483   5.9618   17.622   7.2542 -5.139203 9.389714 
1 1 1  -11   19   12 o   18.541   6.6497   5.7274   4.0915   2.9146   5.6779   8.7656   5.9011   16.518   7.1508   21.514   7.9456 -4.995422 10.68954 
1 1 1  -11   19   13 o   15.637   6.3253   3.3367   4.0048   0.7218   5.3531   6.6606   6.0353   14.637   6.6041   19.257   7.7736 -4.620239 10.20016 
1 1 1  -11   19   14 o   19.829   6.6917   7.0359   4.1109  -4.3286   5.8303   18.272   5.7972   12.555   6.0409   31.821   7.1504 -19.26624 9.360624 
1 1 1  -11   20    1 o   42.298   5.5090   26.056   5.9410   34.754   9.6772   20.796   7.5262   46.135   8.3389   35.484   8.2740 10.65092 11.74714 
1 1 1  -11   20    2 o   13.149   6.0173  -1.8238   4.6427  -7.1202   7.6857   1.2193   5.8257   14.610   7.0053   16.584   7.2112 -1.973862 10.05361 
1 1 1  -11   20    3 o   18.208   7.0344   4.3650   4.7476   3.3173   7.1123   5.2070   6.3762   18.976   8.1056   19.907   8.0063 -0.9310780 11.39304 
1 1 1  -11   20    4 o   26.131   7.2510   11.183   5.1225   5.1972   7.9133   15.500   6.7205   20.505   8.6451   29.939   8.3045 -9.433680 11.98763 
1 1 1  -11   20    5 o   23.100   7.0826   8.7453   4.6783  -0.7528   6.5919   18.384   6.6406   15.868   7.2265   32.991   7.8258 -17.12264 10.65205 
1 1 1  -11   20    6 o   12.998   5.8067  -0.3809   4.0257   7.7185   6.1215  -6.5532   5.3438   21.567   8.0672   11.690   5.6636 9.876917 9.856839 
1 1 1  -11   20    7 o   19.520   6.7667   6.1006   4.2098   6.5413   5.9040   5.6449   6.0044   20.195   7.8326   19.432   7.7855 0.7633228 11.04371 
1 1 1  -11   20    8 o   16.017   6.3511   3.3304   3.9556  -0.3419   5.4629   7.3778   5.7352   14.547   6.6070   20.689   7.7948 -6.141171 10.21822 
1 1 1  -11   20    9 o   20.177   6.6608   6.9173   4.0766   10.062   5.7323   3.6998   5.7987   23.112   7.9014   17.266   7.3456 5.845963 10.78844 
1 1 1  -11   20   10 o   31.627   5.7010   15.985   4.5355   13.306   6.2484   18.969   6.5939   25.835   8.2250   31.706   7.9719 -5.870720 11.45433 
1 1 1  -11   20   11 o   21.949   6.7008   8.5897   4.1928   1.7460   5.6787   16.792   6.2169   15.465   6.9034   29.499   7.9084 -14.03409 10.49761 
1 1 1  -11   20   12 o   14.155   6.0695   1.9130   4.0157   5.6162   5.5383  -2.1921   5.8310   18.057   7.3879   13.398   6.3315 4.658788 9.729739 
1 1 1  -11   21    1 o   18.314   6.9494   4.8024   4.5789   3.5216   6.9019   5.8091   6.1195   18.600   7.9659   19.921   7.8995 -1.321108 11.21864 
1 1 1  -11   21    2 o   14.541   6.1996   1.3649   4.1465   0.9247   6.3654   1.6894   5.4651   16.469   7.3334   16.155   7.0046 0.3134842 10.14113 
1 1 1  -11   21    3 o   15.074   6.3063   2.0381   4.1590   1.3090   6.0136   2.7065   5.7581   16.278   7.1939   17.016   7.2814 -0.7381039 10.23575 
1 1 1  -11   21    4 o   23.596   6.7460   9.2993   4.3656   9.2837   6.3031   9.3137   6.0524   22.624   8.2341   22.722   8.0942 -0.9739685E-01 11.54626 
1 1 1  -11   21    5 o   9.7321   4.7377  -5.4062   3.8601  -8.5060   5.2158  -1.6524   5.7398   10.658   5.2530   14.066   6.5272 -3.407531 8.378473 
1 1 1  -11   21    6 o   13.102   5.7538   0.5822   3.7898  -1.5299   5.1208   3.1399   5.6351   13.325   6.1772   16.740   7.1844 -3.414916 9.474870 
1 1 1  -11   21    7 o   27.068   6.2488   12.227   4.3277   10.379   5.8832   14.406   6.3887   23.033   7.9985   26.934   8.2797 -3.900833 11.51214 
1 1 1  -11   21    8 o   12.036   5.5024  -0.7574   3.8681   6.6898   5.7642  -6.8583   5.2172   19.208   7.6509   10.982   5.3808 8.225660 9.353557 
1 1 1  -11   21    9 o   11.505   5.3152  -1.2305   3.7444  -5.5113   5.1549   3.5509   5.4480   11.330   5.5063   16.457   7.0635 -5.126553 8.956113 
1 1 1  -11   22    1 o   20.488   6.7644   7.1492   4.2043   6.0709   5.9238   8.2436   5.9680   19.264   7.7278   21.237   7.9612 -1.972424 11.09501 
1 1 1  -11   22    2 o   34.461   5.4489   18.469   4.7408   15.107   6.3597   22.673   7.1122   28.060   8.1777   35.243   7.9203 -7.183105 11.38447 
1 1 1  -11   22    3 o   8.3169   4.1411  -7.6468   3.5640  -8.5880   4.6863  -6.3556   5.4888   9.7823   4.8501   11.585   5.6417 -1.802403 7.439898 
1 1 1  -11   22    4 o   12.368   5.6005  -0.3561   3.8892   1.5677   5.2204  -2.7557   5.8305   15.073   6.6799   13.306   6.3010 1.766747 9.182800 
1 1 1  -11   22    5 o   14.066   6.0179   1.8049   3.9319   5.2126   5.6462  -1.4036   5.4787   17.893   7.4049   13.511   6.3057 4.382206 9.725953 
1 1 1  -11   22    6 o   13.084   5.7463   0.8957   3.7807  -1.4406   5.0322   3.9234   5.7286   12.967   6.0487   16.829   7.2337 -3.862425 9.429394 
1 1 1  -11   23    1 o   14.397   6.1219   2.0999   4.0242  -1.3451   5.2411   7.0477   6.2811   13.288   6.1900   19.417   7.8973 -6.129602 10.03415 
1 1 1  -11   23    2 o   13.043   5.8476   0.3565   4.1217  -2.6464   5.6152   3.8644   6.0691   12.991   6.1610   16.908   7.3563 -3.917222 9.595453 
1 1 1  -10  -23    1 o   19.175   6.6860   5.5276   4.1128   7.3641   5.9075   3.8002   5.7295   21.570   7.9530   18.261   7.4979 3.308771 10.93019 
1 1 1  -10  -23    2 o   33.744   5.8189   17.105   4.9425   11.935   7.0533   22.093   6.9280   26.049   8.7654   37.016   7.4251 -10.96643 11.48760 
1 1 1  -10  -23    3 o   19.087   6.7286   5.4034   4.1720   0.8706   5.9735   9.7199   5.8292   16.396   7.2114   24.154   7.9645 -7.758413 10.74420 
1 1 1  -10  -23    4 o   26.963   6.1494   11.157   4.2341   13.050   6.2613   9.5623   5.7476   27.776   8.1197   24.050   7.9075 3.726278 11.33393 
1 1 1  -10  -23    5 o   15.195   6.1465   2.2342   3.7815   0.9226   5.4148   3.4830   5.2834   15.901   6.9328   17.786   7.2394 -1.884487 10.02361 
1 1 1  -10  -23    6 o   40.180   4.5743   22.908   4.7143   17.807   6.3620   29.120   7.0205   33.208   7.5117   43.893   6.3057 -10.68484 9.807497 
1 1 1  -10  -23    8 o   18.078   6.4368   4.6580   3.8271   5.6946   5.4419   3.6436   5.3832   19.963   7.5758   18.020   7.3179 1.943012 10.53307 
1 1 1  -10  -23    9 o   14.780   6.1022   1.7784   3.8216   7.3598   5.5885  -3.1242   5.2377   21.691   7.7724   13.242   6.1752 8.448545 9.926883 
1 1 1  -10  -23   10 o   11.021   5.0859  -1.9658   3.4142  -5.4515   4.5931   2.3382   5.1039   11.171   5.3718   16.650   6.9773 -5.479202 8.805617 
1 1 1  -10  -23   11 o   25.543   6.0620   9.9966   3.9831   15.097   5.6518   4.9640   5.6142   30.715   7.1755   19.308   7.5948 11.40616 10.44843 
1 1 1  -10  -23   12 o   16.368   6.2297   3.3801   3.6866  -1.1697   5.1799   8.0503   5.2479   14.232   6.4520   22.395   7.5607 -8.162908 9.939445 
1 1 1  -10  -23   13 o   19.038   6.9422   5.2656   4.4834   3.9307   5.1045   9.7723   9.3789   18.005   7.1908   24.162   9.7127 -6.157473 12.08491 
1 1 1  -10  -23   14 o   12.308   5.4604  -0.3984   3.4973  -0.0743   4.7017  -0.7999   5.2327   14.301   6.3386   14.494   6.5355 -0.1926708 9.104428 
1 1 1  -10  -22    1 o   24.034   6.6818   8.9170   4.3454   1.1808   6.0824   16.982   6.2103   16.989   7.3777   32.808   7.4219 -15.81952 10.46499 
1 1 1  -10  -22    2 o   25.315   6.3405   9.7233   4.1828   6.5586   5.7191   13.363   6.1332   21.284   7.8286   28.792   7.9125 -7.507868 11.13082 
1 1 1  -10  -22    3 o   45.112   4.3688   28.297   5.0825   24.201   7.2753   32.201   7.1032   39.649   7.2950   47.016   5.9160 -7.367210 9.392368 
1 1 1  -10  -22    4 o   35.136   4.7837   17.439   4.2753   17.249   6.3080   17.601   5.8145   33.266   7.4465   34.090   6.7699 -0.8230591 10.06394 
1 1 1  -10  -22    6 o   15.045   5.9324   2.2558   3.4333   3.9940   5.2799   0.9823   4.5193   18.650   7.3559   15.187   6.4735 3.463525 9.798719 
1 1 1  -10  -22    7 o   24.254   5.8937   8.7354   3.6964   8.1654   5.3970   9.2390   5.0730   23.092   7.6660   24.415   7.3521 -1.323061 10.62171 
1 1 1  -10  -22    8 o   14.307   5.8114   1.6507   3.3956  -8.9128   4.7247   12.936   4.8835   10.199   5.0216   29.261   6.5535 -19.06168 8.256232 
1 1 1  -10  -22    9 o   34.236   4.8860   16.617   4.2445   14.706   5.9839   18.552   6.0216   30.600   7.5376   34.982   6.8364 -4.382767 10.17599 
1 1 1  -10  -22   10 o   47.248   3.9906   30.708   4.8779   29.430   6.9415   31.955   6.8562   44.805   6.0903   47.015   5.7006 -2.210663 8.341966 
1 1 1  -10  -22   11 o   30.119   5.2074   13.104   3.9478   14.160   5.5720   12.039   5.5942   30.129   7.1830   27.523   7.5540 2.606047 10.42391 
1 1 1  -10  -22   12 o   24.601   5.7716   9.0306   3.6440   9.3599   4.8773   8.6145   5.4825   24.427   7.1738   23.395   7.7245 1.031986 10.54185 
1 1 1  -10  -22   13 o   12.458   5.3792   0.2267   3.1963   0.9961   4.4558  -0.5890   4.5876   14.974   6.4064   13.947   6.2169 1.026880 8.927053 
1 1 1  -10  -22   14 o   24.351   5.5706   8.8430   3.4658   11.828   4.9851   6.0504   4.8217   27.419   6.9522   20.230   7.2226 7.188765 10.02488 
1 1 1  -10  -22   15 o   13.583   5.6822   1.1399   3.3764   3.0957   4.4089  -1.6340   5.2506   16.746   6.6846   14.111   6.4352 2.635225 9.278825 
1 1 1  -10  -22   16 o   14.288   5.8329   1.7411   3.4427   3.3157   4.6899  -0.0988   5.0696   17.182   6.8819   14.823   6.5755 2.358657 9.518244 
1 1 1  -10  -22   17 o   17.827   6.1394   4.6001   3.4627   8.7896   4.7150  -0.3052   5.1019   23.444   7.0944   14.694   6.5526 8.749556 9.657472 
1 1 1  -10  -21    1 o   16.482   5.9769   3.4264   3.3166  -0.0764   4.9676   6.2436   4.4550   15.076   6.6048   20.800   6.9664 -5.723392 9.599717 
1 1 1  -10  -21    2 o   41.167   6.9500   25.164   7.2059   25.164   7.2059   0.0000   0.0000   41.167   6.9500  ?   ?  0.000000 6.949986 
1 1 1  -10  -21    4 o   48.466   3.8719   31.917   4.8597   29.270   7.3368   33.986   6.4868   44.913   6.4394   49.330   5.1094 -4.416786 8.220162 
1 1 1  -10  -21    5 o   27.341   5.1548   10.635   3.5456   8.7412   5.5563   11.935   4.6051   24.141   7.7635   28.472   6.3545 -4.330454 10.03255 
1 1 1  -10  -21    6 o   20.783   6.1464   6.2704   3.5693   0.6025   5.5951   10.160   4.6349   16.462   7.1126   26.093   6.7506 -9.630219 9.806056 
1 1 1  -10  -21    7 o   65.935   3.4609   58.462   5.9384   57.046   8.9403   59.579   7.9441   63.815   5.4157   65.804   4.6527 -1.989216 7.139821 
1 1 1  -10  -21    8 o   59.688   3.5275   48.002   5.4742   44.101   8.1248   51.245   7.4080   55.883   5.6445   60.971   4.6884 -5.087841 7.337691 
1 1 1  -10  -21   10 o   20.926   5.5308   6.3544   3.0683   2.4857   5.1013   8.5473   3.8407   17.329   7.0903   24.087   6.0993 -6.758146 9.352775 
1 1 1  -10  -21   11 o   29.484   4.8167   12.251   3.5807   15.941   5.8102   9.9913   4.5467   32.525   7.0441   25.803   6.6911 6.722662 9.715499 
1 1 1  -10  -21   12 o   38.284   4.0767   20.130   4.0131   11.302   5.6885   28.878   5.6625   26.999   7.6942   45.497   4.8401 -18.49743 9.089979 
1 1 1  -10  -21   13 o   68.112   4.5776   64.120   8.0951   0.0000   0.0000   64.120   8.0951  ?   ?    68.112   4.5776 0.000000 4.577578 
1 1 1  -10  -21   14 o   23.802   5.4333   8.2700   3.3029   7.2558   4.6240   9.3265   4.7196   21.998   7.0831   24.682   6.9995 -2.684629 9.958110 
1 1 1  -10  -21   15 o   29.403   4.6869   12.249   3.4781   10.906   4.8100   13.722   5.0354   26.628   6.8709   30.106   6.5876 -3.478132 9.518725 
1 1 1  -10  -21   16 o   11.327   5.0604  -0.7899   3.0580  -3.1955   3.6900   4.4844   5.4639   10.846   5.0982   19.098   7.4987 -8.251210 9.067644 
1 1 1  -10  -21   18 o   29.480   5.1862   12.669   3.8470   16.085   5.3572   9.0325   5.5277   32.364   6.5629   23.673   7.7534 8.690928 10.15809 
1 1 1  -10  -21   19 o   15.256   5.8036   2.7920   3.1984   3.3393   4.2050   2.0408   4.9266   16.815   6.5854   16.285   6.8412 0.5294666 9.495807 
1 1 1  -10  -20    2 o   46.532   3.9459   29.292   4.7499   26.855   7.3683   31.025   6.2132   43.144   6.7618   47.361   5.1041 -4.217308 8.471928 
1 1 1  -10  -20    3 o   36.679   4.1935   18.343   3.9447   19.056   6.1151   17.836   5.1623   36.286   6.7000   35.521   5.7625 0.7649384 8.837216 
1 1 1  -10  -20    4 o   45.868   3.8658   28.387   4.5875   27.014   7.1265   29.359   5.9947   43.522   6.4666   46.137   5.0583 -2.614620 8.209985 
1 1 1  -10  -20    5 o   32.801   4.4743   14.779   3.7327   20.546   6.4407   11.862   4.5803   37.718   6.7883   28.670   6.2903 9.048079 9.254642 
1 1 1  -10  -20    6 o   57.363   3.5082   44.046   5.2302   43.871   8.0923   44.171   6.8542   56.216   5.5861   56.924   4.6514 -0.7082138 7.269121 
1 1 1  -10  -20    7 o   18.262   5.8276   4.5836   3.1354   2.0117   4.7679   6.5432   4.1619   16.786   6.8598   21.467   6.6966 -4.681055 9.586558 
1 1 1  -10  -20    8 o   59.108   3.3308   46.668   5.1205   40.718   7.6011   51.612   6.9286   54.188   5.4450   61.703   4.3271 -7.515392 6.955019 
1 1 1  -10  -20   10 o   39.521   3.8839   21.157   3.9568   23.456   6.2198   19.595   5.1283   40.658   6.0415   37.400   5.4076 3.258144 8.108088 
1 1 1  -10  -20   11 o   29.375   5.0048   12.095   3.7017   14.558   5.9055   10.502   4.7509   31.235   7.3603   26.688   6.7978 4.546827 10.01921 
1 1 1  -10  -20   12 o   74.680   4.2924   75.780   8.3362   0.0000   0.0000   75.780   8.3362  ?   ?    74.680   4.2924 0.000000 4.292378 
1 1 1  -10  -20   13 o   37.047   4.0100   18.730   3.8178   18.808   5.7480   18.668   5.1069   36.029   6.3406   36.292   5.5659 -0.2634010 8.437020 
1 1 1  -10  -20   14 o   59.413   3.2725   47.339   5.0580   42.029   7.3728   52.060   6.9520   54.876   5.2070   61.709   4.3415 -6.832294 6.779480 
1 1 1  -10  -20   16 o   14.483   5.8388   1.7213   3.4002   0.4005   3.7822   7.2857   7.7635   13.737   5.8904   23.215   8.9878 -9.477663 10.74608 
1 1 1  -10  -20   17 o   17.013   5.9321   3.8909   3.2376   2.0681   4.2660   6.3670   4.9721   15.890   6.4907   21.020   7.3500 -5.129617 9.805728 
1 1 1  -10  -20   18 o   23.799   5.4278   8.3092   3.2987   18.046   4.5908  -2.0840   4.7430   35.564   5.0879   13.297   6.0839 22.26757 7.930983 
1 1 1  -10  -20   19 o   9.7281   4.5261  -2.1234   2.7881  -3.5096   3.6554  -0.1954   4.3110   10.596   5.0091   13.870   6.1123 -3.273698 7.902594 
1 1 1  -10  -20   20 o   13.715   5.8005   0.9383   3.5804   0.9383   3.5804   0.0000   0.0000   13.715   5.8005  ?   ?  0.000000 5.800511 
1 1 1  -10  -19    1 o   49.829   3.8299   33.292   4.9457   27.237   7.3024   38.423   6.7220   43.929   6.5669   53.126   4.9003 -9.197678 8.193727 
1 1 1  -10  -19    2 o   33.716   4.6108   15.539   3.9534   14.677   5.9094   16.236   5.3189   31.808   7.2723   33.895   6.2388 -2.086386 9.581714 
1 1 1  -10  -19    3 o   42.080   3.9159   23.791   4.2538   24.733   6.6339   23.133   5.5435   42.050   6.2294   41.018   5.2990 1.031918 8.178316 
1 1 1  -10  -19    4 o   41.207   3.8627   22.797   4.1083   26.227   6.5291   20.549   5.2858   43.483   5.9021   38.605   5.3899 4.878330 7.992887 
1 1 1  -10  -19    5 o   63.395   3.2820   53.357   5.4149   56.870   8.4739   50.932   7.0397   64.741   5.0520   61.527   4.4105 3.213993 6.706336 
1 1 1  -10  -19    6 o   52.090   3.4096   36.117   4.6126   35.911   7.1429   36.265   6.0412   51.211   5.4234   51.833   4.5078 -0.6221733 7.052218 
1 1 1  -10  -19    7 o   44.009   3.6584   25.904   4.1665   21.824   6.3401   29.005   5.5278   39.416   6.3770   46.266   4.6374 -6.850208 7.884929 
1 1 1  -10  -19    8 o   17.356   5.5612   4.0384   2.8530   4.3389   4.4146   3.8229   3.7386   18.996   6.8945   17.754   6.3576 1.241467 9.378312 
1 1 1  -10  -19    9 o   19.877   5.6789   5.5322   3.0948   3.7570   5.2053   6.5027   3.8489   19.096   7.3690   21.506   6.3878 -2.409147 9.752277 
1 1 1  -10  -19   10 o   39.010   3.7454   20.443   3.7687   23.938   6.1559   18.348   4.7664   41.469   5.8465   36.485   5.1453 4.984169 7.788167 
1 1 1  -10  -19   11 o   24.028   5.0806   8.0982   3.0884   14.845   5.4086   4.8338   3.7621   32.163   6.6585   19.068   6.4017 13.09525 9.236715 
1 1 1  -10  -19   12 o   28.780   4.5922   11.421   3.3355   8.6178   5.2726   13.292   4.3067   24.445   7.5231   30.752   5.5675 -6.307789 9.359141 
1 1 1  -10  -19   14 o   24.629   5.1667   8.5806   3.2171   5.6304   4.9341   10.762   4.2431   20.637   7.3128   27.322   6.1008 -6.685616 9.523510 
1 1 1  -10  -19   15 o   54.475   5.0459   40.956   7.0969   40.956   7.0969   0.0000   0.0000   54.475   5.0459  ?   ?  0.000000 5.045890 
1 1 1  -10  -19   16 o   45.438   3.3254   27.720   3.9187   26.080   5.8635   29.045   5.2679   43.167   5.3135   46.036   4.4366 -2.869514 6.922159 
1 1 1  -10  -19   17 o   41.391   3.6891   23.225   3.9459   24.603   5.3169   21.536   5.8873   42.020   4.9394   38.707   6.0197 3.312935 7.786766 
1 1 1  -10  -19   18 o   21.399   5.3204   6.6210   2.9607   5.0150   3.7246   9.3774   4.8795   18.957   6.3697   24.902   7.1361 -5.944670 9.565442 
1 1 1  -10  -19   19 o   27.269   4.4838   10.446   3.0820   14.553   4.2754   6.0033   4.4469   31.878   5.3234   20.439   6.9595 11.43944 8.762041 
1 1 1  -10  -19   20 o   31.085   3.8834   13.347   3.0837   17.862   4.2052   8.0947   4.5354   35.646   4.6264   23.002   6.9574 12.64478 8.355184 
1 1 1  -10  -18    1 o   92.407   3.2302  112.794   7.7951  103.951   11.432  120.477   10.656   87.878   5.0022   95.086   4.2914 -7.207504 6.590737 
1 1 1  -10  -18    2 o   65.565   3.3845   56.969   5.7754   62.222   9.1424   53.481   7.4501   67.869   5.1977   63.146   4.5482 4.722878 6.906678 
1 1 1  -10  -18    3 o   60.429   3.4185   48.416   5.3727   43.052   8.1158   52.602   7.1683   56.250   5.5991   62.688   4.4066 -6.437538 7.125213 
1 1 1  -10  -18    4 o   53.482   3.5214   37.984   4.8909   44.938   8.0092   33.850   6.1763   57.579   5.3890   50.117   4.7768 7.461510 7.201325 
1 1 1  -10  -18    5 o   10.735   4.7463  -0.7539   2.6201  -4.1015   4.4425   1.0317   3.2445   12.084   5.6525   13.825   5.6553 -1.740156 7.995792 
1 1 1  -10  -18    6 o   34.362   4.0732   15.887   3.5840   12.780   5.8186   17.786   4.5496   29.879   7.4754   36.147   4.9495 -6.268677 8.965432 
1 1 1  -10  -18    7 o   11.917   4.9263   0.5925   2.4950   5.1214   4.7310  -1.1525   2.9366   20.314   7.1648   11.077   4.9531 9.236839 8.710178 
1 1 1  -10  -18    8 o   66.413   3.1905   58.210   5.5336   63.005   8.6951   54.946   7.1738   68.443   4.8970   64.108   4.3100 4.334518 6.523542 
1 1 1  -10  -18    9 o   10.139   4.4970  -0.7608   2.3707  -2.3003   4.5578  -0.1898   2.7757   13.347   6.0516   11.624   5.0160 1.723282 7.860122 
1 1 1  -10  -18   10 o   9.2511   4.2953  -2.1102   2.4905  -5.4097   4.4157  -0.5710   3.0159   11.346   5.4043   11.749   5.1469 -0.4037380 7.463028 
1 1 1  -10  -18   13 o   54.440   3.1393   39.324   4.4443   46.699   7.4355   35.225   5.5436   58.704   4.8947   51.196   4.1828 7.507298 6.438492 
1 1 1  -10  -18   14 o   44.472   3.3688   26.381   3.8835   28.813   6.2705   24.867   4.9463   45.789   5.3443   42.821   4.4900 2.968399 6.980101 
1 1 1  -10  -18   15 o   63.900   4.6122   55.306   7.6450   55.306   7.6450   0.0000   0.0000   63.900   4.6122  ?   ?  0.000000 4.612228 
1 1 1  -10  -18   16 o   11.984   4.8594   0.9172   2.3699  -2.1782   3.6545   3.1634   3.1132   11.653   5.3350   16.148   5.7995 -4.495435 7.880129 
1 1 1  -10  -18   17 o   44.267   5.0338   27.081   5.7157   27.081   5.7157   0.0000   0.0000   44.267   5.0338  ?   ?  0.000000 5.033781 
1 1 1  -10  -18   18 o   9.4251   4.3871  -2.1928   2.6244  -0.2311   3.3989  -5.0888   4.1298   12.631   5.5002   10.823   5.1750 1.807575 7.552002 
1 1 1  -10  -18   19 o   38.136   3.3839   19.619   3.3352   15.362   4.3371   25.778   5.2172   32.982   5.2082   43.156   4.7055 -10.17361 7.019017 
1 1 1  -10  -18   20 o   30.859   3.9760   13.094   3.1296   18.236   4.4247   7.9452   4.4273   36.113   4.8113   23.079   6.8500 13.03386 8.370911 
1 1 1  -10  -18   21 o   26.842   5.4746   10.463   3.7077   10.463   3.7077   0.0000   0.0000   26.842   5.4746  ?   ?  0.000000 5.474649 
1 1 1  -10  -17    1 o   22.956   5.6794   7.3321   3.3861   9.3593   5.5010   6.0955   4.2966   25.903   7.6219   21.358   6.8226 4.544910 10.22942 
1 1 1  -10  -17    2 o   72.410   3.2782   69.031   6.1992   56.624   8.8320   81.079   8.7034   64.968   5.2504   78.138   4.2814 -13.17010 6.774766 
1 1 1  -10  -17    3 o   96.543   3.0749  122.562   7.7527  114.900   11.212  129.581   10.731   93.071   4.6130   98.985   4.1514 -5.914162 6.205954 
1 1 1  -10  -17    4 o   51.632   3.4326   35.259   4.6021   33.251   7.0508   36.750   6.0746   49.626   5.5347   52.488   4.4743 -2.862183 7.117067 
1 1 1  -10  -17    5 o   70.573   3.1622   65.505   5.8281   69.274   8.9881   62.770   7.6557   72.087   4.8019   68.751   4.2852 3.335907 6.435912 
1 1 1  -10  -17    6 o   64.796   3.1969   55.230   5.4097   46.491   7.9614   62.725   7.3733   58.868   5.2332   68.766   4.1248 -9.897816 6.663383 
1 1 1  -10  -17    7 o   60.398   3.2649   48.147   5.1307   47.052   7.6510   49.042   6.9163   59.285   4.9880   60.700   4.3927 -1.414463 6.646529 
1 1 1  -10  -17    8 o   72.918   3.1038   69.939   5.9105   65.883   8.7515   73.341   8.0145   70.261   4.7982   74.346   4.1443 -4.085709 6.340212 
1 1 1  -10  -17    9 o   89.381   3.0178  105.080   7.0441   96.859   10.177  112.641   9.7597   85.292   4.5859   92.273   4.0501 -6.980530 6.118301 
1 1 1  -10  -17   11 o   33.794   3.9519   15.322   3.4218   11.451   5.2492   18.183   4.5123   28.424   7.0941   36.629   4.8353 -8.205551 8.585256 
1 1 1  -10  -17   12 o   74.265   2.9624   72.639   5.7454   76.327   8.8959   70.000   7.5255   75.568   4.5286   72.547   3.9874 3.020897 6.033866 
1 1 1  -10  -17   13 o   18.652   5.2598   4.8043   2.6728   3.6088   4.6461   5.3957   3.2676   18.530   7.0077   19.805   5.8864 -1.274788 9.151883 
1 1 1  -10  -17   14 o   87.939   2.8418  101.906   6.5264  101.431   9.8442  102.278   8.7176   87.213   4.3222   87.784   3.8027 -0.5704498 5.756882 
1 1 1  -10  -17   15 o   17.320   5.0763   4.1204   2.4444   4.1579   4.1588   4.1007   3.0213   18.602   6.7007   17.596   5.7306 1.006126 8.817000 
1 1 1  -10  -17   16 o   61.684   2.9439   50.262   4.7423   39.015   6.7914   60.964   6.6249   53.599   4.9063   67.588   3.7684 -13.98837 6.186448 
1 1 1  -10  -17   17 o   52.553   3.0230   36.668   4.1314   42.030   6.4390   32.916   5.3863   55.754   4.4596   49.394   4.2159 6.360001 6.136959 
1 1 1  -10  -17   18 o   28.575   3.6120   11.058   2.6353   10.963   4.0728   11.126   3.4563   27.737   5.8088   28.278   4.8551 -0.5406590 7.570616 
1 1 1  -10  -17   19 o   15.865   5.4266   3.2600   2.7037   5.7503   3.3723  -1.2213   4.5238   20.112   5.9805   13.805   6.1622 6.306568 8.587153 
1 1 1  -10  -17   20 o   45.982   3.0626   28.266   3.6567   34.044   5.1678   22.473   5.1748   50.095   3.9831   40.169   5.0442 9.925758 6.427224 
1 1 1  -10  -17   21 o   33.805   3.6139   15.528   3.1410   18.691   4.2959   11.894   4.6042   36.716   4.5799   28.409   6.3638 8.306784 7.840512 
1 1 1  -10  -16    1 o   92.312   3.2078  111.941   7.7333  116.897   11.702  108.099   10.304   93.871   4.7895   90.484   4.3604 3.386299 6.477110 
1 1 1  -10  -16    2 o   99.749   3.1772  130.667   8.2766  119.694   11.922  140.875   11.499   94.999   4.8214  103.337   4.2610 -8.337769 6.434408 
1 1 1  -10  -16    3 o   50.399   3.6955   33.595   4.8301   26.733   7.2271   39.134   6.4933   44.312   6.4333   54.231   4.6291 -9.919956 7.925686 
1 1 1  -10  -16    4 o   30.103   4.6846   12.248   3.5630   11.275   5.5980   12.911   4.6195   28.437   7.4490   30.642   5.9875 -2.204435 9.557089 
1 1 1  -10  -16    5 o   33.141   4.5798   14.771   3.8579   12.041   6.0368   16.655   5.0157   29.361   7.7569   34.981   5.6857 -5.619936 9.617562 
1 1 1  -10  -16    6 o   48.347   3.5728   30.901   4.4791   40.507   7.1701   24.752   5.7361   55.093   5.0394   42.915   5.2261 12.17805 7.259982 
1 1 1  -10  -16    7 o   77.858   3.0450   79.564   6.1913   79.988   9.4510   79.245   8.1944   77.657   4.6821   77.442   4.0660 0.2149277 6.201133 
1 1 1  -10  -16    9 o   71.410   3.1118   66.967   5.8032   67.003   8.9101   66.941   7.6476   70.986   4.8352   71.124   4.1352 -0.1382980 6.362287 
1 1 1  -10  -16   10 o   85.119   2.9367   95.113   6.5280   91.573   9.7384   98.002   8.7971   83.103   4.5040   86.225   3.9067 -3.121735 5.962285 
1 1 1  -10  -16   11 o   46.268   3.4595   28.329   4.1499   24.522   6.3573   31.156   5.4781   42.472   5.8901   48.347   4.3865 -5.874874 7.344004 
1 1 1  -10  -16   12 f   15.748   5.2540   3.1329   2.5340   7.7066   4.2982   0.6965   3.1371   23.589   6.6764   13.330   5.5183 10.25856 8.661733 
1 1 1  -10  -16   13 o   23.000   4.7832   7.2857   2.7793   7.3725   4.4756   7.2313   3.5459   23.133   6.8921   22.792   5.9084 0.3414364 9.078059 
1 1 1  -10  -16   14 o  123.305   2.9223  200.070   9.4103  187.861   13.428  211.853   13.192  118.940   4.3230  126.462   3.9943 -7.521317 5.885803 
1 1 1  -10  -16   15 o   38.137   3.3868   19.356   3.3380   22.048   5.3066   17.593   4.2940   40.254   5.1672   36.032   4.6733 4.221516 6.967076 
1 1 1  -10  -16   16 o   71.423   2.7525   67.169   5.1342   70.970   7.8263   64.297   6.8025   72.930   4.1261   69.534   3.7601 3.396339 5.582366 
1 1 1  -10  -16   17 o   31.327   3.6614   13.191   2.9390   13.065   4.8288   13.265   3.7040   30.408   6.2883   31.138   4.7015 -0.7296066 7.851532 
1 1 1  -10  -16   18 o   38.131   3.0960   19.354   3.0563   18.287   4.6984   20.136   4.0241   36.481   5.0686   38.645   4.0473 -2.164204 6.486284 
1 1 1  -10  -16   19 o   49.138   3.3815   32.229   4.3129   31.402   5.5141   33.532   6.9221   48.127   4.4372   49.289   5.4699 -1.162155 7.043331 
1 1 1  -10  -16   20 o   48.636   3.6992   31.802   4.6633   33.861   5.4268   25.992   9.1175   49.991   4.1955   41.351   8.7176 8.640205 9.674694 
1 1 1  -10  -16   21 o   45.721   4.4690   28.618   5.2678   0.0000   0.0000   28.618   5.2678  ?   ?    45.721   4.4690 0.000000 4.468987 
1 1 1  -10  -16   22 o   12.101   4.5929   1.5031   2.0003   2.4932   2.6877   0.2738   2.9949   14.594   5.3669   12.339   5.2650 2.254543 7.518223 
1 1 1  -10  -15    1 o   57.199   4.7505   43.460   7.0320   0.0000   0.0000   43.460   7.0320  ?   ?    57.199   4.7505 0.000000 4.750548 
1 1 1  -10  -15    2 o   75.924   3.1624   75.616   6.2703   71.841   9.2492   78.827   8.5296   73.626   4.8373   77.264   4.2435 -3.638428 6.434815 
1 1 1  -10  -15    3 o   96.411   3.0788  121.895   7.7518  121.650   11.460  122.101   10.525   96.068   4.5679   96.318   4.1842 -0.2505035 6.194616 
1 1 1  -10  -15    4 o   39.839   4.0213   21.083   4.1265   19.264   6.3881   22.385   5.4057   37.481   6.7757   40.844   5.1848 -3.362762 8.531828 
1 1 1  -10  -15    5 o   49.395   3.4505   32.183   4.4231   35.628   7.0550   29.952   5.6775   51.648   5.3060   47.444   4.6417 4.203457 7.049748 
1 1 1  -10  -15    8 o   93.166   4.4545  114.383   10.838  114.383   10.838   0.0000   0.0000   93.166   4.4545  ?   ?  0.000000 4.454545 
1 1 1  -10  -15    9 f   80.733   2.9605   85.461   6.2418   84.551   9.3265   86.199   8.4003   79.965   4.4842   80.946   3.9738 -0.9810562 5.991536 
1 1 1  -10  -15   10 o   74.342   2.9667   72.483   5.7597   71.046   8.6482   73.627   7.7213   73.252   4.5432   74.695   3.9725 -1.443596 6.035046 
1 1 1  -10  -15   11 o   40.118   3.4754   21.305   3.6052   19.893   5.4290   22.420   4.8219   38.336   5.5870   40.963   4.5862 -2.626579 7.228259 
1 1 1  -10  -15   12 o   52.337   3.1070   36.085   4.2276   37.880   6.5917   34.830   5.5100   53.313   4.7854   51.236   4.1537 2.076900 6.336720 
1 1 1  -10  -15   13 o  125.691   2.8946  207.339   9.5014  219.426   14.340  197.880   12.686  128.921   4.2592  122.518   3.9648 6.403664 5.818974 
1 1 1  -10  -15   14 o   58.149   2.9356   44.521   4.4435   43.646   6.8737   45.149   5.8240   57.219   4.6400   58.388   3.8409 -1.169220 6.023468 
1 1 1  -10  -15   15 o   67.021   2.7828   59.005   4.8707   59.170   7.3561   58.875   6.4996   66.722   4.2437   66.684   3.7475 0.3856659E-01 5.661483 
1 1 1  -10  -15   16 o  148.378   2.9692  289.759   11.505  269.535   16.010  311.359   16.546  142.490   4.3023  153.243   4.1344 -10.75275 5.966821 
1 1 1  -10  -15   17 o   49.916   2.8095   32.896   3.6475   34.332   5.7057   31.903   4.7434   50.615   4.3590   48.947   3.7390 1.667938 5.742946 
1 1 1  -10  -15   18 o   12.220   4.5058   1.5974   1.8962   3.9876   3.4410   0.5549   2.2724   17.778   6.1203   11.392   4.7047 6.385836 7.719551 
1 1 1  -10  -15   20 o   11.055   4.7514  -0.0597   2.4713   1.6001   3.0673  -3.1305   4.1721   14.094   5.5915   12.060   5.5853 2.034787 7.903172 
1 1 1  -10  -15   21 o   28.751   3.6904   11.211   2.7069   11.984   3.5059   10.071   4.2595   29.413   4.7242   26.412   6.2693 3.001194 7.849991 
1 1 1  -10  -15   22 o   40.941   2.7288   22.298   2.9009   25.732   4.0845   18.804   4.1207   43.702   3.6112   37.049   4.3412 6.652802 5.646860 
1 1 1  -10  -15   23 o   34.638   3.4629   16.228   3.0905   16.228   3.0905   0.0000   0.0000   34.638   3.4629  ?   ?  0.000000 3.462941 
1 1 1  -10  -14    1 o   75.496   4.9094   75.432   9.6268   75.432   9.6268   0.0000   0.0000   75.496   4.9094  ?   ?  0.000000 4.909404 
1 1 1  -10  -14    2 o   56.604   3.4347   42.177   5.0532   35.660   7.5728   47.408   6.7846   51.635   5.7115   59.881   4.3687 -8.246189 7.190696 
1 1 1  -10  -14    3 o   22.021   5.8645   6.6379   3.4328   4.1779   5.3666   8.3415   4.4659   20.222   7.5556   24.669   6.7405 -4.446699 10.12525 
1 1 1  -10  -14    4 o   47.833   3.8302   30.228   4.7444   26.878   7.1549   32.857   6.3383   44.617   6.3171   49.697   4.9495 -5.079700 8.025147 
1 1 1  -10  -14    6 o   77.856   3.0491   79.427   6.1995   78.554   9.2606   80.136   8.3455   77.118   4.6195   77.985   4.1123 -0.8670425 6.184719 
1 1 1  -10  -14    7 o   74.876   3.0045   73.460   5.8751   72.944   8.8234   73.871   7.8746   74.308   4.5689   74.874   4.0421 -0.5658493 6.100310 
1 1 1  -10  -14    8 o  191.564   3.3725  481.315   16.872  494.527   24.839  469.999   22.988  193.693   4.9106  188.917   4.6595 4.776047 6.769405 
1 1 1  -10  -14    9 o  110.242   2.9205  159.245   8.4083  154.594   12.219  163.429   11.588  108.399   4.3163  111.516   3.9792 -3.117203 5.870595 
1 1 1  -10  -14   10 o  143.491   3.0221  269.897   11.325  265.405   16.240  274.149   15.800  141.990   4.3795  144.359   4.1910 -2.369095 6.061763 
1 1 1  -10  -14   11 o  118.440   2.8620  183.842   8.8525  188.950   13.189  179.654   11.942  119.820   4.2150  116.899   3.9118 2.921188 5.750518 
1 1 1  -10  -14   12 o   90.007   2.8079  106.171   6.6001  110.459   9.8757  102.710   8.8726   91.614   4.1278   88.388   3.8438 3.225922 5.640346 
1 1 1  -10  -14   13 o   75.569   2.8119   74.863   5.5494   74.292   8.3300   75.318   7.4411   74.970   4.2723   75.681   3.7649 -0.7110291 5.694532 
1 1 1  -10  -14   14 o   40.469   3.2454   21.644   3.4011   25.977   5.4702   18.913   4.3424   44.070   4.8322   37.589   4.5138 6.480183 6.612499 
1 1 1  -10  -14   15 f   28.385   4.2211   10.858   3.0338   4.4257   4.4974   16.229   4.1096   19.504   6.9742   34.733   4.6472 -15.22880 8.380704 
1 1 1  -10  -14   16 o  193.577   4.6948  496.760   23.734  496.760   23.734   0.0000   0.0000  193.577   4.6948  ?   ?  0.000000 4.694827 
1 1 1  -10  -14   17 o   71.217   2.6389   66.604   4.9079   61.081   7.2014   71.395   6.7067   67.815   4.0853   73.578   3.4903 -5.762947 5.373320 
1 1 1  -10  -14   19 o   43.954   2.7373   25.529   3.1264   25.548   4.8451   25.516   4.0925   43.593   4.3125   43.751   3.6142 -0.1585808 5.626691 
1 1 1  -10  -14   20 o   53.640   2.9437   38.082   4.1078   35.942   5.3212   41.239   6.4625   51.823   3.9618   55.339   4.5110 -3.515556 6.003757 
1 1 1  -10  -14   21 o   27.052   3.7845   9.9265   2.6004   14.268   3.4667   4.3404   3.9323   32.404   4.1951   18.559   6.5335 13.84516 7.764393 
1 1 1  -10  -14   22 o   74.052   2.3495   72.273   4.5436   86.781   6.6133   59.302   6.2531   80.855   3.1320   66.569   3.6104 14.28526 4.779587 
1 1 1  -10  -14   23 o   45.979   2.2297   27.872   2.6773   31.192   3.3157   21.652   4.5387   48.482   2.6286   39.742   4.4494 8.739201 5.167830 
1 1 1  -10  -13    1 o  126.532   3.0880  209.730   10.204  209.357   14.885  210.061   14.016  126.189   4.5167  126.451   4.2442 -0.2625198 6.197897 
1 1 1  -10  -13    2 o   34.415   5.5292   16.003   4.8010   0.0000   0.0000   16.003   4.8010  ?   ?    34.415   5.5292 0.000000 5.529151 
1 1 1  -10  -13    4 o  182.164   3.3350  434.893   15.865  428.521   22.651  441.030   22.229  180.469   4.8060  183.129   4.6481 -2.659988 6.686012 
1 1 1  -10  -13    5 o   68.001   3.0016   60.560   5.3305   65.280   8.1116   56.973   7.0718   70.340   4.4385   65.740   4.1403 4.600159 6.069791 
1 1 1  -10  -13    6 o  147.100   3.0650  283.428   11.774  271.340   16.577  295.733   16.726  143.688   4.4178  150.040   4.2687 -6.351761 6.143133 
1 1 1  -10  -13    7 o  107.722   2.9145  151.952   8.1991  140.396   11.627  163.384   11.564  103.371   4.3069  111.565   3.9691 -8.194321 5.856910 
1 1 1  -10  -13    8 o  148.121   3.0485  287.391   11.792  289.294   17.195  285.700   16.202  148.348   4.4385  147.474   4.2069 0.8743744 6.115381 
1 1 1  -10  -13    9 o   34.234   3.7590   15.560   3.3053   14.991   5.0962   15.974   4.3426   33.162   6.1097   34.484   4.9652 -1.322304 7.872881 
1 1 1  -10  -13   10 o  111.439   2.8483  162.634   8.2893  162.538   12.205  162.716   11.294  111.214   4.2021  111.327   3.8846 -0.1123581 5.722609 
1 1 1  -10  -13   11 o   77.666   2.7900   78.996   5.6589   71.254   8.1234   86.296   7.8876   73.498   4.2503   81.081   3.7250 -7.582924 5.651662 
1 1 1  -10  -13   12 o   98.257   2.7588  126.454   7.0791  117.531   10.164  134.859   9.8652   94.550   4.1165  101.342   3.7276 -6.792229 5.553368 
1 1 1  -10  -13   13 o   81.657   2.7644   87.356   5.8951   96.299   9.0549   80.777   7.7665   85.572   4.0519   78.407   3.7929 7.164696 5.550166 
1 1 1  -10  -13   14 o  121.042   2.7912  191.992   8.8230  189.484   12.773  194.282   12.202  120.006   4.0755  121.567   3.8435 -1.560867 5.601985 
1 1 1  -10  -13   15 o   22.096   4.7229   6.6880   2.6427   3.3564   4.0576   9.1422   3.4825   17.813   6.5867   25.813   5.3422 -7.999832 8.480736 
1 1 1  -10  -13   16 o   65.718   2.6571   56.619   4.5603   49.828   6.6177   62.760   6.2930   61.340   4.1557   69.003   3.5037 -7.663029 5.435575 
1 1 1  -10  -13   18 o   59.780   2.5597   46.899   3.9961   48.231   6.0614   45.875   5.3146   60.308   3.8690   58.900   3.4705 1.408443 5.197431 
1 1 1  -10  -13   19 o   39.626   2.8266   20.759   2.9059   18.135   4.4551   22.701   3.8337   36.592   4.7760   41.298   3.5904 -4.706474 5.975008 
1 1 1  -10  -13   20 o   80.879   2.3837   85.936   5.0348   85.860   7.4607   86.000   6.8225   80.546   3.5468   80.702   3.2372 -0.1558456 4.801980 
1 1 1  -10  -13   21 o   30.482   3.3867   12.448   2.6503   11.593   3.4102   13.751   4.2117   29.081   4.6467   31.525   5.3041 -2.443398 7.051605 
1 1 1  -10  -13   22 o   63.930   2.1801   53.731   3.6397   53.921   4.9029   53.499   5.4324   63.866   2.9396   63.436   3.2904 0.4296913 4.412285 
1 1 1  -10  -12    3 o   83.874   2.9412   92.100   6.4424   87.864   9.2156   96.150   9.0098   81.684   4.3356   85.600   4.0304 -3.915855 5.919625 
1 1 1  -10  -12    4 o   67.806   4.4258   60.643   7.7941   60.643   7.7941   0.0000   0.0000   67.806   4.4258  ?   ?  0.000000 4.425818 
1 1 1  -10  -12    5 o   67.692   2.9974   59.996   5.2987   61.534   7.9428   58.763   7.1128   68.296   4.4781   66.790   4.0976 1.505486 6.069952 
1 1 1  -10  -12    6 f  184.363   3.2964  445.301   15.871  444.311   22.755  446.240   22.147  183.833   4.7398  184.267   4.6023 -0.4346619 6.606638 
1 1 1  -10  -12    7 o   43.265   3.4119   24.681   3.8237   20.944   5.6443   27.850   5.1983   39.470   5.6358   45.839   4.3963 -6.369064 7.147742 
1 1 1  -10  -12    8 f   83.707   2.8023   91.719   6.1259   96.918   9.1479   87.493   8.2483   85.929   4.0765   81.665   3.8675 4.263840 5.619209 
1 1 1  -10  -12    9 o   78.137   2.7806   79.920   5.6741   77.629   8.2840   81.944   7.7877   76.784   4.1466   79.039   3.7729 -2.255417 5.606122 
1 1 1  -10  -12   10 o   53.875   3.0003   38.129   4.2046   35.483   6.2204   40.355   5.7053   51.740   4.6533   55.309   3.9765 -3.568275 6.120919 
1 1 1  -10  -12   11 o   54.699   2.9421   39.294   4.1873   40.630   6.4384   38.316   5.5123   55.415   4.4875   53.886   3.9445 1.528973 5.974650 
1 1 1  -10  -12   12 o  139.571   2.9074  255.122   10.597  273.255   16.003  240.959   14.143  144.203   4.2494  135.463   3.9978 8.740280 5.834338 
1 1 1  -10  -12   13 o  159.954   4.3566  336.469   18.198  336.469   18.198   0.0000   0.0000  159.954   4.3566  ?   ?  0.000000 4.356567 
1 1 1  -10  -12   14 o   67.983   2.6946   60.528   4.7840   65.899   7.3173   56.518   6.3224   70.702   3.9792   65.503   3.7112 5.199333 5.441209 
1 1 1  -10  -12   15 o   69.261   2.6475   62.834   4.7887   58.344   6.9891   66.806   6.5742   66.483   4.0447   71.331   3.5292 -4.847748 5.367911 
1 1 1  -10  -12   17 o   23.495   3.9590   7.4641   2.3428   4.4365   3.5446   9.8129   3.1220   18.695   6.2129   26.892   4.6114 -8.197937 7.737230 
1 1 1  -10  -12   18 o   33.854   2.9769   15.163   2.6052   15.394   4.1192   15.009   3.3633   33.768   4.8067   33.522   3.9157 0.2464142 6.199781 
1 1 1  -10  -12   19 o  108.544   3.6402  155.394   10.319  155.394   10.319   0.0000   0.0000  108.544   3.6402  ?   ?  0.000000 3.640189 
1 1 1  -10  -12   20 o   14.205   4.0634   2.7397   1.5834   2.1798   2.7493   3.0177   1.9369   14.490   5.4091   15.003   4.5486 -0.5136814 7.067346 
1 1 1  -10  -12   21 o   65.132   2.4064   55.742   4.0932   58.343   5.5382   52.612   6.0764   66.476   3.1901   62.900   3.7157 3.576729 4.897261 
1 1 1  -10  -11    1 o   60.603   3.2079   48.231   5.0589   53.899   7.7585   44.040   6.6725   63.881   4.6833   57.743   4.4594 6.137749 6.466800 
1 1 1  -10  -11    2 o  116.281   2.9955  177.001   9.0964  176.371   13.164  177.577   12.584  115.912   4.3488  116.337   4.1419 -0.4243240 6.005636 
1 1 1  -10  -11    3 o  262.273   5.6108  906.105   38.430   0.0000   0.0000  906.105   38.430  ?   ?   262.273   5.6108 0.000000 5.610813 
1 1 1  -10  -11    4 o  146.608   3.0662  281.397   11.740  287.372   17.167  276.148   16.091  147.943   4.4432  145.060   4.2475 2.883591 6.146786 
1 1 1  -10  -11    5 o   72.758   2.9262   69.290   5.5600   77.201   8.4021   63.126   7.4159   76.586   4.2172   69.244   4.1195 7.341469 5.895336 
1 1 1  -10  -11    6 o   57.641   3.0215   43.615   4.5324   48.942   7.0219   39.810   5.9342   60.892   4.4465   54.925   4.1682 5.966965 6.094666 
1 1 1  -10  -11    7 f   84.413   2.7923   93.251   6.1555   94.480   8.9869   92.165   8.4484   84.863   4.0551   83.835   3.8588 1.027512 5.597686 
1 1 1  -10  -11    8 o   90.037   2.7952  106.095   6.5726  101.684   9.3835  110.343   9.2090   88.032   4.0816   91.729   3.8442 -3.696587 5.606914 
1 1 1  -10  -11    9 o  140.250   2.9172  257.499   10.685  253.509   15.136  261.462   15.085  138.975   4.1703  141.152   4.0924 -2.176605 5.842885 
1 1 1  -10  -11   10 o   32.283   5.7117   14.142   4.6392   14.142   4.6392   0.0000   0.0000   32.283   5.7117  ?   ?  0.000000 5.711666 
1 1 1  -10  -11   11 o   42.698   3.2187   24.017   3.5627   23.204   5.3595   24.662   4.7688   41.696   5.0230   43.125   4.2914 -1.428623 6.606557 
1 1 1  -10  -11   12 o   18.074   4.9977   4.4296   2.4381   2.4098   3.8086   5.8319   3.1735   16.444   6.3145   20.704   5.6925 -4.259558 8.501588 
1 1 1  -10  -11   13 o   36.300   3.2478   17.404   3.0463   14.484   4.5592   19.760   4.0944   32.698   5.5368   38.573   4.1287 -5.875469 6.906717 
1 1 1  -10  -11   14 o  113.493   2.6998  168.635   8.0019  174.821   11.842  163.438   10.855  115.387   3.9298  111.598   3.7246 3.788391 5.414421 
1 1 1  -10  -11   16 o   18.797   4.5402   4.8402   2.2037   1.0166   3.4935   7.3672   2.8400   14.373   5.8726   23.212   4.8418 -8.839027 7.611214 
1 1 1  -10  -11   17 o   21.884   4.0782   6.5023   2.2450   8.3209   3.7736   5.5060   2.7930   24.557   5.9472   20.042   5.2672 4.515104 7.944392 
1 1 1  -10  -11   18 o   74.538   3.6199   73.062   7.0464   73.062   7.0464   0.0000   0.0000   74.538   3.6199  ?   ?  0.000000 3.619912 
1 1 1  -10  -11   19 f  108.507   2.4637  154.330   6.9812  151.306   10.027  157.176   9.7260  107.209   3.5812  109.311   3.4070 -2.101883 4.942994 
1 1 1  -10  -11   20 o   67.265   3.2939   59.583   5.7862   59.583   5.7862   0.0000   0.0000   67.265   3.2939  ?   ?  0.000000 3.293931 
1 1 1  -10  -11   21 o   66.428   2.2451   57.900   3.8948   60.282   5.3267   55.163   5.7094   67.649   3.0151   64.551   3.3988 3.097862 4.543427 
1 1 1  -10  -10    1 o   60.678   3.0945   48.317   4.8873   51.131   7.1397   45.836   6.7042   62.268   4.4192   58.944   4.3866 3.324448 6.226737 
1 1 1  -10  -10    2 o  118.469   2.9805  183.669   9.2213  180.334   13.149  186.898   12.936  117.248   4.2942  119.381   4.1492 -2.133301 5.971256 
1 1 1  -10  -10    3 o  118.489   4.2466  184.150   13.141  184.150   13.141   0.0000   0.0000  118.489   4.2466  ?   ?  0.000000 4.246598 
1 1 1  -10  -10    4 o   25.672   4.7462   8.9264   3.0648   8.1923   4.3569   9.6454   4.3120   24.510   6.6415   26.522   6.3160 -2.012325 9.165267 
1 1 1  -10  -10    5 o  175.318   3.2060  402.384   14.678  407.257   21.065  397.783   20.465  176.141   4.5793  174.095   4.5013 2.045395 6.421170 
1 1 1  -10  -10    6 o  215.402   3.5028  607.745   19.704  594.786   27.474  621.470   28.275  212.765   4.9446  217.476   4.9785 -4.711014 7.016728 
1 1 1  -10  -10    7 o   86.089   2.7972   96.972   6.2887   98.735   9.0873   95.351   8.7118   86.775   4.0100   85.284   3.9116 1.491119 5.601837 
1 1 1  -10  -10    8 o  174.202   3.1563  397.315   14.359  415.010   21.051  381.917   19.636  177.785   4.5339  170.576   4.4080 7.209717 6.323564 
1 1 1  -10  -10    9 o   70.487   2.7815   65.016   5.1202   65.442   7.4554   64.635   7.0443   70.515   4.0657   70.105   3.8625 0.4103317 5.607953 
1 1 1  -10  -10   10 o   44.670   3.1324   26.256   3.6310   27.204   5.4250   25.487   4.8871   45.269   4.6551   43.853   4.3236 1.415802 6.353225 
1 1 1  -10  -10   11 o  100.194   2.7121  131.371   7.0965  128.541   10.043  134.193   10.029   98.995   3.8848  101.158   3.7961 -2.162888 5.431609 
1 1 1  -10  -10   12 o   46.038   2.9241   27.859   3.4973   30.134   5.1303   25.885   4.7802   47.734   4.1570   44.209   4.1903 3.524849 5.902507 
1 1 1  -10  -10   13 o  115.926   2.7032  175.890   8.1837  167.799   11.331  184.714   11.833  113.095   3.8363  118.662   3.8184 -5.566193 5.412722 
1 1 1  -10  -10   15 o  160.031   2.9357  335.427   12.269  341.300   17.714  330.012   17.009  161.166   4.2087  158.502   4.1092 2.664322 5.882065 
1 1 1  -10  -10   16 o   58.264   2.5633   44.441   3.9002   46.087   5.7847   43.070   5.2812   59.127   3.7659   57.182   3.5541 1.945324 5.178175 
1 1 1  -10  -10   17 o   93.687   2.4727  114.917   6.0499  122.454   8.9958  108.692   8.1748   96.572   3.5669   91.001   3.4398 5.570786 4.955340 
1 1 1  -10  -10   18 f   72.974   2.4140   69.728   4.6005   66.398   6.6852   72.724   6.3406   70.996   3.6177   74.439   3.2616 -3.443558 4.870929 
1 1 1  -10  -10   19 o  109.146   2.4237  156.063   6.9084  153.806   9.8047  158.287   9.7354  108.169   3.4709  109.749   3.3967 -1.579971 4.856402 
1 1 1  -10  -10   20 o   62.316   2.2084   50.871   3.5939   50.952   5.2105   50.798   4.9635   62.170   3.2203   62.179   3.0567 -0.8716583E-02 4.440011 
1 1 1  -10  -10   21 f   75.953   2.0412   75.592   4.0487   77.572   5.8136   73.726   5.6417   76.805   2.8984   74.879   2.8851 1.925919 4.089543 
1 1 1  -10   -9    1 o   87.410   2.9721   99.972   6.7847  101.625   9.8724   98.493   9.3397   88.032   4.2942   86.679   4.1259 1.353104 5.955149 
1 1 1  -10   -9    2 f   32.546   4.0787   14.099   3.3905   12.931   4.9718   15.114   4.6357   30.766   6.3966   33.478   5.4929 -2.711708 8.431382 
1 1 1  -10   -9    3 o  124.915   2.9510  204.151   9.6267  204.284   13.677  204.021   13.552  124.829   4.1955  124.753   4.1597 0.7605743E-01 5.908091 
1 1 1  -10   -9    4 o  171.649   4.4943  386.499   20.146   0.0000   0.0000  386.499   20.146  ?   ?   171.649   4.4943 0.000000 4.494252 
1 1 1  -10   -9    5 o  209.609   3.4540  575.286   18.907  580.443   26.939  570.279   26.542  210.252   4.9063  208.410   4.8767 1.841888 6.917649 
1 1 1  -10   -9    6 o   28.695   4.1537   11.017   3.0221   7.7002   4.3545   14.099   4.1977   23.837   6.7107   32.368   5.1376 -8.531286 8.451482 
1 1 1  -10   -9    7 o  113.798   2.7875  169.411   8.2841  166.393   11.599  172.554   11.836  112.675   3.9418  114.742   3.9498 -2.066322 5.580208 
1 1 1  -10   -9    8 f   89.391   2.7490  104.534   6.4175   99.805   8.9811  109.468   9.1735   87.260   3.9411   91.395   3.8434 -4.135170 5.504937 
1 1 1  -10   -9    9 o   78.876   2.7241   81.391   5.6112   74.981   7.7601   88.414   8.1233   75.527   3.9480   82.137   3.7870 -6.610298 5.470696 
1 1 1  -10   -9   10 o  123.150   2.7700  198.438   8.9088  205.564   12.816  191.777   12.392  125.214   3.9193  120.941   3.9236 4.272247 5.545777 
1 1 1  -10   -9   11 o   61.921   2.6937   50.168   4.3559   54.653   6.2719   45.988   6.0543   64.462   3.7417   59.087   3.9462 5.374962 5.438124 
1 1 1  -10   -9   12 o   42.390   3.0083   23.643   3.3087   26.848   4.8597   20.873   4.5174   45.040   4.1792   39.625   4.4419 5.415173 6.098918 
1 1 1  -10   -9   15 o  165.324   4.1515  358.943   17.924  358.943   17.924   0.0000   0.0000  165.324   4.1515  ?   ?  0.000000 4.151493 
1 1 1  -10   -9   16 o  112.603   2.5450  165.946   7.4841  166.293   10.639  165.607   10.530  112.587   3.6185  112.359   3.5885 0.2281570 5.096168 
1 1 1  -10   -9   17 f  125.894   2.5957  207.510   8.5340  193.246   11.632  224.135   12.559  121.327   3.6713  130.663   3.6804 -9.335495 5.198421 
1 1 1  -10   -9   18 o  143.214   2.6717  268.669   9.9924  265.066   14.080  272.325   14.183  142.020   3.7963  143.957   3.7726 -1.937057 5.352106 
1 1 1  -10   -9   19 o  125.166   2.4941  205.213   8.1526  190.617   11.116  222.198   11.992  120.443   3.5342  130.039   3.5313 -9.595673 4.996041 
1 1 1  -10   -9   20 o   35.997   2.4220   17.055   2.2636   17.515   3.3823   16.682   3.0464   36.309   3.6151   35.474   3.3273 0.8346977 4.913271 
1 1 1  -10   -9   21 o   67.177   2.8622   59.280   5.0213   59.280   5.0213   0.0000   0.0000   67.177   2.8622  ?   ?  0.000000 2.862206 
1 1 1  -10   -8    1 o  161.126   3.1557  339.680   13.279  331.445   18.509  348.414   19.061  159.001   4.4575  163.018   4.4774 -4.016449 6.317901 
1 1 1  -10   -8    2 o   32.823   4.1522   14.339   3.4796   18.408   5.0771   10.735   4.7783   37.057   5.4054   27.995   6.6367 9.061350 8.559472 
1 1 1  -10   -8    3 o  112.319   2.8640  164.997   8.4009  160.570   11.700  169.709   12.070  110.712   4.0465  113.818   4.0609 -3.105598 5.732768 
1 1 1  -10   -8    4 o  126.630   4.0966  210.086   13.547  210.086   13.547   0.0000   0.0000  126.630   4.0966  ?   ?  0.000000 4.096631 
1 1 1  -10   -8    5 o   71.512   2.8882   66.889   5.3939   71.827   7.8070   62.380   7.4609   73.932   4.0590   68.871   4.1678 5.061096 5.817773 
1 1 1  -10   -8    6 o   78.923   2.7820   81.467   5.7340   83.956   8.1978   79.082   8.0232   80.055   3.9211   77.593   3.9727 2.462418 5.581898 
1 1 1  -10   -8    7 f  250.355   3.7856  820.997   24.751  827.999   35.193  814.145   34.815  251.023   5.3685  248.918   5.3557 2.105255 7.583142 
1 1 1  -10   -8    8 o  174.292   3.1310  397.552   14.251  403.071   20.247  392.133   20.063  175.302   4.4226  172.904   4.4433 2.398605 6.269134 
1 1 1  -10   -8    9 o  110.739   2.7450  160.414   7.9384  159.867   11.126  160.981   11.330  110.454   3.8572  110.832   3.9144 -0.3784714 5.495494 
1 1 1  -10   -8   10 o   47.066   2.9769   29.104   3.6402   30.334   5.1842   27.908   5.1125   47.914   4.1851   45.925   4.3132 1.988750 6.009915 
1 1 1  -10   -8   11 o  181.397   3.1162  430.745   14.762  439.460   21.158  422.477   20.607  182.988   4.4275  179.423   4.3979 3.564392 6.240502 
1 1 1  -10   -8   12 o   73.780   2.6433   71.218   5.0932   75.876   7.2648   66.715   7.1425   76.088   3.6561   71.229   3.8540 4.858475 5.312273 
1 1 1  -10   -8   14 o  266.542   3.8445  931.856   26.761  935.705   37.952  928.050   37.741  266.487   5.4533  265.398   5.4453 1.088837 7.706481 
1 1 1  -10   -8   15 o  135.527   3.8213  240.960   13.525  240.960   13.525   0.0000   0.0000  135.527   3.8213  ?   ?  0.000000 3.821280 
1 1 1  -10   -8   16 f  139.511   2.7092  254.778   9.8706  255.574   13.909  253.970   14.010  139.558   3.8163  139.112   3.8563 0.4458923 5.425434 
1 1 1  -10   -8   17 o   22.713   3.6836   6.9413   2.1101   7.0388   3.0760   6.8545   2.9001   22.653   5.2946   22.367   5.0806 0.2857761 7.337919 
1 1 1  -10   -8   18 o   62.380   2.3542   50.928   3.8351   55.971   5.5783   46.408   5.2813   65.242   3.2845   59.374   3.4205 5.868710 4.742120 
1 1 1  -10   -8   19 o  101.156   2.3433  133.955   6.1904  132.160   8.6585  135.831   8.8539  100.350   3.3039  101.729   3.3327 -1.379356 4.692830 
1 1 1  -10   -8   20 o   37.012   2.4399   18.023   2.3451   17.155   3.3971   18.813   3.2414   35.931   3.6719   37.700   3.3264 -1.768921 4.954574 
1 1 1  -10   -8   21 o  100.857   3.1090  133.669   8.1888  133.669   8.1888   0.0000   0.0000  100.857   3.1090  ?   ?  0.000000 3.109005 
1 1 1  -10   -7    1 o   34.203   4.0396   15.530   3.5386   16.652   5.0291   14.430   4.9799   35.177   5.6669   32.626   6.0681 2.551517 8.302752 
1 1 1  -10   -7    2 o  165.510   3.1391  358.287   13.568  363.405   19.345  353.332   19.035  166.549   4.4476  164.226   4.4384 2.323181 6.283344 
1 1 1  -10   -7    3 o   90.196   2.8668  106.375   6.7527  109.923   9.6914  103.028   9.4141   91.625   4.0502   88.704   4.0639 2.921066 5.737547 
1 1 1  -10   -7    4 o  100.255   4.0165  131.603   10.516  131.603   10.516   0.0000   0.0000  100.255   4.0165  ?   ?  0.000000 4.016504 
1 1 1  -10   -7    5 o  140.493   4.2403  258.548   15.558   0.0000   0.0000  258.548   15.558  ?   ?   140.493   4.2403 0.000000 4.240292 
1 1 1  -10   -7    6 o  154.181   3.0387  310.929   12.235  308.544   17.071  313.449   17.546  153.463   4.2595  154.667   4.3438 -1.204666 6.083801 
1 1 1  -10   -7    7 o   49.787   3.0965   32.551   4.0061   31.026   5.6230   34.123   5.7089   48.445   4.4958   50.844   4.3411 -2.398819 6.249604 
1 1 1  -10   -7    8 o   52.075   2.9641   35.589   4.0144   38.420   5.6754   32.754   5.6792   54.001   4.0540   49.790   4.4134 4.210567 5.992687 
1 1 1  -10   -7    9 o   59.160   2.8205   45.780   4.3577   47.119   6.2043   44.476   6.1218   59.834   3.9935   58.116   4.0590 1.717770 5.694204 
1 1 1  -10   -7   10 o  147.143   2.9031  283.272   11.156  287.839   15.861  278.801   15.693  148.179   4.0987  145.831   4.1206 2.347977 5.811975 
1 1 1  -10   -7   11 o  187.424   3.1650  459.815   15.491  460.563   21.828  459.056   21.988  187.349   4.4615  187.034   4.5017 0.3149719 6.338000 
1 1 1  -10   -7   13 o  161.170   4.1053  340.788   17.279  315.416   23.337  371.574   25.707  154.699   5.7765  167.883   5.8634 -13.18430 8.230929 
1 1 1  -10   -7   14 o  127.027   2.6769  211.143   8.8803  218.362   12.751  204.344   12.375  129.045   3.7837  124.833   3.7958 4.212646 5.359513 
1 1 1  -10   -7   15 o  242.920   3.5965  773.635   22.816  775.689   32.232  771.573   32.302  242.757   5.0842  242.103   5.1090 0.6543884 7.207705 
1 1 1  -10   -7   16 o  145.078   2.7261  275.504   10.329  268.192   14.257  283.581   14.984  142.972   3.8185  147.001   3.9030 -4.028946 5.460270 
1 1 1  -10   -7   17 o  124.150   2.5574  201.724   8.2917  197.659   11.459  206.192   12.013  122.759   3.5745  125.366   3.6691 -2.606552 5.122440 
1 1 1  -10   -7   18 o  153.934   2.7464  310.329   11.041  298.603   14.979  324.278   16.337  150.793   3.8036  157.100   3.9820 -6.306656 5.506710 
1 1 1  -10   -7   19 o  114.512   2.4102  171.672   7.2076  165.710   9.9350  178.297   10.472  112.364   3.3857  116.544   3.4408 -4.179840 4.827223 
1 1 1  -10   -7   20 o   87.663   2.2410  100.602   5.1304  104.236   7.3571   97.162   7.1580   89.119   3.1611   86.039   3.1857 3.080338 4.487934 
1 1 1  -10   -7   21 o   41.330   2.3481   22.451   2.5240   20.524   3.6485   24.219   3.4952   39.332   3.5917   42.825   3.1473 -3.493038 4.775500 
1 1 1  -10   -6    1 o  151.135   3.0803  298.666   12.158  301.224   17.288  296.163   17.100  151.677   4.3645  150.398   4.3538 1.278824 6.164767 
1 1 1  -10   -6    2 o  114.545   2.9003  171.527   8.6760  165.214   11.978  178.496   12.584  112.352   4.0823  116.778   4.1264 -4.425743 5.804456 
1 1 1  -10   -6    3 o   69.727   2.9532   63.563   5.3776   67.596   7.7489   59.815   7.4690   71.743   4.1536   67.462   4.2614 4.280853 5.950794 
1 1 1  -10   -6    4 o  117.965   2.8773  181.924   8.8642  196.191   12.949  169.343   12.160  122.432   4.0499  113.744   4.0936 8.687904 5.758425 
1 1 1  -10   -6    5 o  139.532   4.1660  254.882   15.181  254.882   15.181   0.0000   0.0000  139.532   4.1660  ?   ?  0.000000 4.165989 
1 1 1  -10   -6    6 o   36.776   3.7006   17.876   3.5059   19.616   5.0772   16.290   4.8469   38.330   5.2068   34.817   5.5144 3.513508 7.584165 
1 1 1  -10   -6    7 o  152.130   2.9859  302.658   11.863  308.545   16.916  296.962   16.640  153.486   4.2203  150.577   4.2315 2.909683 5.976339 
1 1 1  -10   -6    8 o  210.373   3.4086  579.131   18.727  565.233   25.866  594.439   27.148  207.620   4.7706  212.895   4.8829 -5.275085 6.826454 
1 1 1  -10   -6    9 o   85.737   2.7125   96.127   6.0734   96.635   8.5515   95.609   8.6271   85.902   3.8119   85.441   3.8664 0.4609451 5.429547 
1 1 1  -10   -6   10 o  212.504   3.4005  591.151   18.872  594.136   26.703  588.172   26.674  212.772   4.8056  211.697   4.8248 1.074768 6.809772 
1 1 1  -10   -6   11 o  102.797   2.7018  138.222   7.2532  140.648   10.255  135.793   10.260  103.609   3.7901  101.799   3.8592 1.810089 5.409115 
1 1 1  -10   -6   13 o  261.948   3.8159  899.453   26.104  914.487   37.418  885.200   36.435  263.604   5.4354  259.369   5.3791 4.234528 7.647097 
1 1 1  -10   -6   14 o  179.756   3.0506  423.052   14.321  420.967   20.015  425.239   20.498  179.081   4.2797  179.970   4.3613 -0.8881989 6.110394 
1 1 1  -10   -6   15 o   66.901   2.5198   58.556   4.4024   59.290   6.1634   57.792   6.2903   67.165   3.5262   66.294   3.6473 0.8714142 5.073168 
1 1 1  -10   -6   16 o   74.615   2.4849   72.841   4.8419   73.511   6.7704   72.139   6.9274   74.887   3.4619   74.176   3.5761 0.7112198 4.977260 
1 1 1  -10   -6   17 o   53.972   2.5811   38.123   3.6380   39.491   5.0335   36.627   5.2641   54.764   3.5384   52.690   3.8523 2.074184 5.230780 
1 1 1  -10   -6   18 o  133.615   2.6121  233.717   9.1148  230.241   12.629  237.497   13.168  132.456   3.6510  134.509   3.7487 -2.052826 5.232836 
1 1 1  -10   -6   19 o   81.707   3.3007   87.583   7.0431   87.583   7.0431   0.0000   0.0000   81.707   3.3007  ?   ?  0.000000 3.300740 
1 1 1  -10   -6   20 o   31.042   2.9337   12.746   2.3501   9.8035   3.2881   15.819   3.3600   26.845   4.8696   34.482   3.7940 -7.637508 6.173103 
1 1 1  -10   -6   21 f   65.286   2.2575   55.820   3.8489   53.480   5.4308   58.181   5.4557   63.718   3.2747   66.562   3.1385 -2.843918 4.535902 
1 1 1  -10   -6   22 o  130.858   2.3710  224.506   8.1027  221.966   11.701  226.846   11.231  129.822   3.4514  131.297   3.2754 -1.475372 4.758208 
1 1 1  -10   -6   23 o   31.399   2.3933   13.017   1.9477   12.952   2.5485   13.109   3.0199   31.190   3.1730   31.257   3.7762 -0.6664085E-01 4.932293 
1 1 1  -10   -5    1 o   55.258   3.2138   40.056   4.6177   43.261   6.5057   36.802   6.5555   57.326   4.3787   52.798   4.8070 4.528194 6.502339 
1 1 1  -10   -5    2 o  212.193   3.4970  588.795   19.378  595.868   27.524  581.844   27.287  213.307   4.9410  210.780   4.9572 2.527023 6.999106 
1 1 1  -10   -5    3 o  121.685   2.9287  193.547   9.3069  188.702   12.981  198.670   13.350  120.090   4.1393  123.220   4.1487 -3.130341 5.860469 
1 1 1  -10   -5    4 o  310.616   4.4039  1262.87   35.724  1277.64   51.064  1248.71   49.995  312.042   6.2663  308.503   6.2054 3.538483 8.818905 
1 1 1  -10   -5    5 o  183.327   3.2366  439.448   15.496  449.944   22.235  429.537   21.607  185.375   4.5930  181.125   4.5679 4.249924 6.477750 
1 1 1  -10   -5    6 o  208.040   4.8804  567.014   26.515   0.0000   0.0000  567.014   26.515  ?   ?   208.040   4.8804 0.000000 4.880355 
1 1 1  -10   -5    7 o  230.708   3.6087  696.368   21.742  685.991   30.258  707.446   31.263  228.767   5.0648  232.301   5.1533 -3.534180 7.225503 
1 1 1  -10   -5    8 o  189.649   3.2358  470.449   16.026  461.288   22.244  480.336   23.109  187.637   4.5395  191.460   4.6219 -3.823059 6.478291 
1 1 1  -10   -5    9 o  168.337   3.0659  370.659   13.478  367.815   18.815  373.655   19.317  167.551   4.3000  168.865   4.3803 -1.314072 6.138183 
1 1 1  -10   -5   10 o  169.119   3.0486  374.173   13.464  367.586   18.671  381.310   19.435  167.472   4.2691  170.556   4.3633 -3.083694 6.104362 
1 1 1  -10   -5   13 o  135.380   2.7740  239.792   9.8075  233.568   13.556  246.627   14.207  133.484   3.8888  137.154   3.9663 -3.670059 5.554640 
1 1 1  -10   -5   14 o  110.261   2.6134  159.053   7.5253  158.405   10.601  159.710   10.685  109.932   3.6924  110.382   3.7065 -0.4503632 5.231863 
1 1 1  -10   -5   15 o  106.230   2.5758  147.644   7.1459  143.009   9.8461  152.803   10.387  104.450   3.6096  107.958   3.6843 -3.508423 5.157848 
1 1 1  -10   -5   16 o  104.675   2.5672  143.369   7.0178  136.170   9.4932  152.044   10.421  101.914   3.5668  107.673   3.7059 -5.759270 5.143576 
1 1 1  -10   -5   17 o   77.925   2.4786   79.454   5.0440   74.386   6.8398   85.497   7.4682   75.323   3.4771   80.747   3.5416 -5.423798 4.963191 
1 1 1  -10   -5   18 o   62.669   2.5072   51.401   4.1034   45.966   5.5028   58.207   6.1584   59.086   3.5832   66.518   3.5580 -7.432499 5.049584 
1 1 1  -10   -5   19 o   88.368   3.4708  102.479   8.0099  102.479   8.0099   0.0000   0.0000   88.368   3.4708  ?   ?  0.000000 3.470840 
1 1 1  -10   -5   20 o  140.045   2.6344  256.939   9.6347  253.170   13.499  260.853   13.756  138.787   3.7243  140.874   3.7392 -2.086670 5.277480 
1 1 1  -10   -5   21 o   57.991   2.4630   44.062   3.7301   44.720   5.3704   43.449   5.1847   58.210   3.5497   57.387   3.4760 0.8232269 4.968170 
1 1 1  -10   -5   22 o   84.624   3.3392   94.231   7.3795   94.231   7.3795   0.0000   0.0000   84.624   3.3392  ?   ?  0.000000 3.339159 
1 1 1  -10   -5   23 o   16.410   3.2387   3.6712   1.3386   6.5082   2.7689   2.8059   1.5292   21.662   4.9966   14.337   3.9555 7.324555 6.372735 
1 1 1  -10   -5   24 o   33.768   2.2010   15.033   1.9303   14.181   3.1543   15.544   2.4407   32.482   3.7897   34.248   2.7522 -1.765278 4.683618 
1 1 1  -10   -5   25 o   45.610   1.9276   27.301   2.2960   28.286   3.4940   26.553   3.0460   46.187   2.9116   44.811   2.6143 1.376476 3.913026 
1 1 1  -10   -4    1 o  364.544   4.9968  1739.83   47.571  1766.84   68.138  1714.14   66.444  366.870   7.1119  361.377   7.0404 5.493286 10.00731 
1 1 1  -10   -4    2 o  221.853   3.5836  643.540   20.762  643.219   29.308  643.863   29.417  221.650   5.0631  221.759   5.0796 -0.1088715 7.171963 
1 1 1  -10   -4    3 o  116.503   2.9052  177.388   8.8390  173.908   12.332  181.066   12.676  115.304   4.0953  117.651   4.1256 -2.347519 5.813105 
1 1 1  -10   -4    4 o  141.589   3.0128  262.031   11.140  266.652   15.835  257.502   15.675  142.762   4.2473  140.289   4.2785 2.472778 6.028709 
1 1 1  -10   -4    5 o  243.648   3.7606  776.425   23.928  753.478   32.936  802.075   34.822  239.833   5.2585  247.427   5.3891 -7.593552 7.529560 
1 1 1  -10   -4    6 f   96.018   4.0090  120.625   10.053  120.625   10.053   0.0000   0.0000   96.018   4.0090  ?   ?  0.000000 4.008997 
1 1 1  -10   -4    7 o   53.705   3.1265   37.838   4.3659   42.364   6.2733   33.587   6.0799   56.730   4.2656   50.429   4.6696 6.301506 6.324620 
1 1 1  -10   -4    8 f  109.008   2.7824  155.342   7.9209  158.119   11.248  152.609   11.157  109.915   3.9184  107.981   3.9563 1.934296 5.568315 
1 1 1  -10   -4    9 o  119.568   2.7916  186.924   8.7170  189.081   12.352  184.784   12.303  120.178   3.9358  118.802   3.9656 1.375824 5.587114 
1 1 1  -10   -4   10 o  125.288   2.7974  205.275   9.1531  207.460   13.022  203.141   12.868  125.859   3.9619  124.543   3.9564 1.316551 5.599073 
1 1 1  -10   -4   13 o  123.027   5.4496  199.123   17.509  199.123   17.509   0.0000   0.0000  123.027   5.4496  ?   ?  0.000000 5.449634 
1 1 1  -10   -4   14 o  100.393   2.6128  131.852   6.8503  114.827   9.0379  154.837   10.502   93.601   3.6974  108.691   3.6997 -15.08993 5.230534 
1 1 1  -10   -4   15 o   85.699   2.5699   96.086   5.7516   94.529   8.0066   97.747   8.2676   84.921   3.6103   86.349   3.6663 -1.428467 5.145477 
1 1 1  -10   -4   16 o  159.460   2.9118  332.910   12.126  325.425   16.723  341.209   17.609  157.457   4.0667  161.207   4.1827 -3.749313 5.833779 
1 1 1  -10   -4   17 o   20.741   4.7129   5.8828   2.4948   7.3157   3.6479   4.6238   3.4195   23.104   5.9945   18.941   6.0903 4.162680 8.545546 
1 1 1  -10   -4   18 o   63.154   2.6108   52.208   4.3059   55.289   6.1170   49.182   6.0624   64.817   3.6283   61.093   3.8189 3.723339 5.267723 
1 1 1  -10   -4   19 o  116.679   2.6182  178.267   7.9779  168.381   10.912  189.618   11.693  113.240   3.6899  120.163   3.7262 -6.922638 5.244038 
1 1 1  -10   -4   20 o   74.780   2.5411   73.241   4.9625   71.134   6.9339   75.454   7.1053   73.583   3.6083   75.786   3.5900 -2.203766 5.090004 
1 1 1  -10   -4   21 o   43.274   2.9733   24.686   3.3397   19.907   4.8927   28.855   4.5699   38.474   4.9868   46.675   3.7817 -8.200405 6.258529 
1 1 1  -10   -4   22 o   16.268   4.0230   3.6307   1.6995   5.1276   3.6953   3.2291   1.9140   19.739   6.3296   15.460   4.4807 4.279431 7.754988 
1 1 1  -10   -4   23 o   39.884   2.4750   20.964   2.5652   18.826   4.3203   22.129   3.1880   37.374   4.5181   40.894   3.0062 -3.519726 5.426822 
1 1 1  -10   -4   24 o   64.478   2.2419   54.593   3.7750   45.578   5.6638   61.799   5.0638   58.514   3.7258   68.488   2.8312 -9.973991 4.679418 
1 1 1  -10   -4   25 o   43.998   2.3225   25.532   2.6591   21.085   4.2159   28.470   3.4266   39.522   4.1465   46.354   2.8444 -6.832684 5.028271 
1 1 1  -10   -4   26 o   59.145   2.1483   46.038   3.3183   55.173   5.3228   40.232   4.2438   64.454   3.1623   55.020   2.9645 9.434372 4.334547 
1 1 1  -10   -4   27 o   38.528   2.2909   19.663   2.2946   17.721   3.5205   21.097   3.0255   36.120   3.7886   39.735   2.9365 -3.615120 4.793390 
1 1 1  -10   -3    1 o  248.236   5.4111  806.824   35.079  806.824   35.079   0.0000   0.0000  248.236   5.4111  ?   ?  0.000000 5.411089 
1 1 1  -10   -3    2 o  229.821   3.6586  690.533   21.958  691.418   31.091  689.651   31.016  229.825   5.1802  229.532   5.1742 0.2931061 7.321678 
1 1 1  -10   -3    3 o  186.889   3.3034  456.542   16.123  448.877   22.454  464.700   23.165  185.221   4.6421  188.452   4.7069 -3.230896 6.610866 
1 1 1  -10   -3    4 o   69.054   3.0129   62.320   5.4333   59.656   7.5288   65.215   7.8488   67.394   4.3001   70.478   4.2847 -3.083603 6.070395 
1 1 1  -10   -3    5 f  228.993   3.6349  685.663   21.738  671.361   30.141  701.165   31.380  226.441   5.0969  231.401   5.1927 -4.959793 7.276201 
1 1 1  -10   -3    6 o   69.440   2.9268   63.024   5.3076   63.219   7.4649   62.825   7.5480   69.390   4.1382   69.168   4.1985 0.2225723 5.895084 
1 1 1  -10   -3    7 o   56.012   3.5847   41.200   5.2161   34.308   8.6082   45.198   6.5569   50.689   6.6645   58.607   4.3144 -7.918736 7.939070 
1 1 1  -10   -3    8 o  174.874   3.1485  399.870   14.379  403.856   20.421  395.952   20.249  175.620   4.4526  173.893   4.4588 1.727890 6.301345 
1 1 1  -10   -3    9 o   56.781   3.0015   42.277   4.4349   45.236   6.2335   39.244   6.3111   58.638   4.0963   54.554   4.4690 4.084015 6.062298 
1 1 1  -10   -3   10 o  229.941   3.5756  692.002   21.471  681.833   29.914  702.808   30.836  227.987   5.0243  231.450   5.1017 -3.463852 7.160316 
1 1 1  -10   -3   11 o  166.762   3.0389  363.820   13.234  362.545   18.597  365.129   18.838  166.312   4.2818  166.898   4.3220 -0.5857239 6.083878 
1 1 1  -10   -3   15 o  119.433   2.7150  186.666   8.4681  186.874   11.918  186.453   12.034  119.372   3.8231  119.232   3.8648 0.1402435 5.436220 
1 1 1  -10   -3   16 o  145.315   3.9885  277.121   15.136  277.121   15.136   0.0000   0.0000  145.315   3.9885  ?   ?  0.000000 3.988489 
1 1 1  -10   -3   17 o   86.979   2.6071   99.010   5.9219   98.062   8.2285  100.030   8.5294   86.467   3.6440   87.320   3.7403 -0.8527832 5.221960 
1 1 1  -10   -3   18 o   39.653   3.1531   20.734   3.2382   24.655   4.8130   17.491   4.3770   43.093   4.3356   36.149   4.7516 6.944225 6.432291 
1 1 1  -10   -3   19 o   8.4566   3.9788  -2.4483   2.2570  -1.3903   3.6555  -3.1001   2.8692   12.476   5.5561   9.5338   4.4858 2.941841 7.140930 
1 1 1  -10   -3   20 o   52.922   2.9159   36.829   4.0144   35.561   5.8325   37.970   5.5338   51.776   4.3540   53.579   3.9834 -1.803226 5.901204 
1 1 1  -10   -3   21 o   11.291   4.7411   0.2508   2.3645  -1.4843   4.0755   1.1311   2.9030   13.177   5.8678   13.436   5.4028 -0.2589283 7.976305 
1 1 1  -10   -3   22 f   85.357   2.4265   95.517   5.4090   87.855   8.2473  101.299   7.1652   81.611   3.8696   87.788   3.1254 -6.176178 4.974105 
1 1 1  -10   -3   23 o   30.277   2.9206   12.171   2.2806   14.337   4.4135   11.382   2.6639   32.307   5.4231   29.146   3.5747 3.161041 6.495274 
1 1 1  -10   -3   24 o   80.719   2.3859   85.625   5.0295   98.347   8.3693   78.433   6.2925   86.114   3.7215   77.078   3.1261 9.035568 4.860286 
1 1 1  -10   -3   25 o   28.533   2.9693   10.872   2.1802   14.198   4.2123   9.6547   2.5480   32.012   5.2184   26.686   3.7604 5.325354 6.432144 
1 1 1  -10   -3   26 o   11.178   4.0232   1.4316   1.4989  -0.2012   3.3117   1.8524   1.6810   12.560   5.4492   12.300   4.2752 0.2601461 6.926127 
1 1 1  -10   -3   27 o   47.549   2.5079   29.997   3.1031   19.473   4.5372   39.247   4.2535   37.476   4.7421   54.221   3.0158 -16.74575 5.619870 
1 1 1  -10   -3   28 o   16.568   5.7600   3.6412   3.0515   3.6412   3.0515   0.0000   0.0000   16.568   5.7600  ?   ?  0.000000 5.760030 
1 1 1  -10   -2    1 o   95.203   4.1666  118.525   10.359  118.525   10.359   0.0000   0.0000   95.203   4.1666  ?   ?  0.000000 4.166560 
1 1 1  -10   -2    2 o   62.376   3.1642   50.978   5.1375   55.113   7.7029   47.666   6.8950   64.747   4.5852   60.207   4.4160 4.539978 6.365934 
1 1 1  -10   -2    3 o  258.687   3.9149  874.974   26.448  861.373   36.794  889.514   38.043  256.503   5.4927  260.647   5.5889 -4.144104 7.836226 
1 1 1  -10   -2    4 o  218.107   3.5440  621.873   20.187  645.432   29.366  600.766   27.795  222.067   5.0637  214.255   4.9676 7.812119 7.093480 
1 1 1  -10   -2    5 o  189.710   3.3144  470.449   16.421  459.510   22.743  482.361   23.733  187.394   4.6474  191.989   4.7335 -4.595108 6.633555 
1 1 1  -10   -2    6 o  268.723   3.9860  944.528   27.973  956.100   39.989  933.441   39.143  270.128   5.6686  266.917   5.6155 3.211517 7.979177 
1 1 1  -10   -2    7 o  282.685   4.7785  1046.31   35.277  1025.76   60.301  1056.99   43.496  279.134   8.2721  283.928   5.8661 -4.793640 10.14092 
1 1 1  -10   -2    8 o   44.919   3.3054   26.528   3.8503   25.164   5.3234   28.024   5.5755   43.576   4.7550   46.020   4.7054 -2.444012 6.689612 
1 1 1  -10   -2    9 o  156.898   3.0276  321.895   12.405  312.212   17.162  332.492   17.953  154.414   4.2558  159.344   4.3142 -4.929977 6.060018 
1 1 1  -10   -2   10 o  112.798   2.7812  166.366   8.1927  170.453   11.666  162.389   11.508  114.098   3.9151  111.363   3.9571 2.735039 5.566546 
1 1 1  -10   -2   11 o  125.687   2.8080  206.608   9.2169  197.113   12.676  217.260   13.426  122.668   3.9568  128.781   3.9921 -6.113052 5.620747 
1 1 1  -10   -2   12 o  181.028   3.1450  428.890   14.868  428.691   20.986  429.090   21.068  180.780   4.4451  180.862   4.4604 -0.8129883E-01 6.297210 
1 1 1  -10   -2   13 o  149.538   6.2559  294.874   24.431  294.874   24.431   0.0000   0.0000  149.538   6.2559  ?   ?  0.000000 6.255890 
1 1 1  -10   -2   18 o  150.109   2.9120  295.140   11.415  302.035   16.431  288.708   15.871  151.609   4.1500  148.238   4.0996 3.371429 5.833488 
1 1 1  -10   -2   19 o  106.453   2.7324  148.433   7.5962  141.354   10.567  156.003   10.928  103.717   3.9012  108.970   3.8400 -5.252388 5.473995 
1 1 1  -10   -2   20 o  137.140   2.8737  246.557   10.292  242.593   14.680  250.389   14.434  135.744   4.1410  137.944   4.0067 -2.199753 5.762091 
1 1 1  -10   -2   21 o   19.187   5.5762   4.9915   2.9607   4.6793   4.6260   5.2081   3.8532   19.940   7.0792   19.997   6.4687 -0.5745888E-01 9.589582 
1 1 1  -10   -2   22 o   79.296   2.5143   82.465   5.2068   80.355   8.2459   83.865   6.7147   77.897   4.0675   79.854   3.2198 -1.957367 5.187704 
1 1 1  -10   -2   23 o   42.760   2.7993   24.148   3.1087   24.396   5.4456   24.028   3.7863   42.464   5.0068   42.531   3.4383 -0.6715393E-01 6.073681 
1 1 1  -10   -2   24 o   30.120   3.1185   12.103   2.4175   11.247   4.5454   12.441   2.8547   28.186   6.3299   30.421   3.6671 -2.235453 7.315459 
1 1 1  -10   -2   25 o   75.871   2.4971   75.831   4.9478   66.692   7.4642   82.994   6.6081   70.533   4.0695   79.152   3.1968 -8.619156 5.175027 
1 1 1  -10   -2   26 o   46.016   2.6996   28.101   3.2299   25.333   5.2994   29.738   4.0740   42.933   4.8091   47.146   3.3303 -4.212894 5.849659 
1 1 1  -10   -2   27 o   35.723   2.9879   17.101   2.7619   14.390   4.4845   18.758   3.5056   31.735   5.6165   37.197   3.6560 -5.461599 6.701608 
1 1 1  -10   -2   28 o   23.770   3.9884   7.8632   2.3882   1.9373   3.9087   11.393   3.0167   15.357   6.2360   28.648   4.1534 -13.29109 7.492514 
1 1 1  -10   -1    1 o  308.576   4.4132  1245.31   35.564  1270.16   51.284  1222.29   49.362  311.383   6.3065  305.477   6.1875 5.906525 8.835010 
1 1 1  -10   -1    2 o   73.072   3.0859   69.775   5.8887   64.305   7.9739   76.337   8.7336   69.984   4.3850   76.273   4.4033 -6.288673 6.214304 
1 1 1  -10   -1    3 o  189.143   3.3367  467.574   16.482  481.028   23.782  455.138   22.863  191.753   4.7490  186.525   4.6936 5.227570 6.677075 
1 1 1  -10   -1    4 o  257.283   3.8976  865.503   26.188  870.322   37.141  860.740   36.931  257.825   5.5161  256.401   5.5154 1.423126 7.800463 
1 1 1  -10   -1    5 o  341.988   4.7218  1530.42   42.171  1557.22   60.654  1505.33   58.674  344.591   6.7400  338.824   6.6310 5.766998 9.454988 
1 1 1  -10   -1    6 o   63.964   3.0695   53.477   5.1275   49.415   7.1480   57.783   7.3592   61.288   4.4974   66.322   4.2717 -5.033688 6.202714 
1 1 1  -10   -1    7 o  108.176   4.0796  153.102   11.525  153.102   11.525   0.0000   0.0000  108.176   4.0796  ?   ?  0.000000 4.079626 
1 1 1  -10   -1    8 o  250.363   3.8049  820.066   24.877  802.554   34.464  839.119   35.947  247.444   5.3332  252.999   5.4406 -5.554520 7.618667 
1 1 1  -10   -1    9 o  182.287   3.2241  434.580   15.348  444.111   22.048  425.618   21.379  184.125   4.5853  180.256   4.5415 3.868591 6.453717 
1 1 1  -10   -1   10 o   41.418   3.5617   22.615   3.8150   15.287   5.0624   32.246   5.8037   33.614   5.9863   49.396   4.5502 -15.78153 7.519347 
1 1 1  -10   -1   11 o   87.036   2.7761   99.073   6.3100   95.393   8.7685  103.026   9.0873   85.336   3.9346   88.686   3.9236 -3.349258 5.556583 
1 1 1  -10   -1   12 o   59.988   2.9952   47.087   4.6923   44.332   6.3942   50.302   6.9071   57.991   4.2518   61.785   4.3077 -3.793495 6.052605 
1 1 1  -10   -1   13 o  104.876   2.7747  143.903   7.5996  148.864   10.834  139.096   10.663  106.567   3.8928  103.004   3.9640 3.562820 5.555824 
1 1 1  -10   -1   14 o   29.155   4.3572   11.400   3.2158   15.490   4.5584   7.3473   4.5374   33.911   5.3225   23.397   6.9325 10.51469 8.740006 
1 1 1  -10   -1   15 o   98.079   2.7656  125.900   7.0837  114.155   9.4763  140.776   10.664   93.286   3.8898  103.588   3.9422 -10.30144 5.538139 
1 1 1  -10   -1   16 f  113.078   2.7970  167.390   8.2598  148.478   10.938  192.481   12.599  106.366   3.9378  121.099   3.9839 -14.73285 5.601561 
1 1 1  -10   -1   17 o  179.036   3.1693  420.006   14.818  411.208   20.559  429.519   21.378  176.852   4.4513  180.725   4.5296 -3.872940 6.350683 
1 1 1  -10   -1   18 o  132.895   2.9602  231.372   10.274  230.375   14.553  232.364   14.505  132.387   4.2093  132.964   4.1773 -0.5769043 5.930274 
1 1 1  -10   -1   19 o   44.946   7.7543   27.765   8.7729   27.765   8.7729   0.0000   0.0000   44.946   7.7543  ?   ?  0.000000 7.754282 
1 1 1  -10   -1   24 o   19.159   5.0965   5.1172   2.5945  -2.6174   7.4168   6.1957   2.7694   17.311   7.7955   21.048   5.0934 -3.737293 9.311987 
1 1 1  -10   -1   25 o   43.065   3.7716   24.902   4.1990   23.590   8.4742   25.329   4.8342   39.879   8.4021   43.247   4.3389 -3.367722 9.456247 
1 1 1  -10   -1   26 o   52.997   3.0999   37.457   4.2717   25.545   8.4991   41.483   4.9412   41.196   8.1883   55.660   3.4159 -14.46305 8.872210 
1 1 1  -10   -1   27 o   50.619   2.8123   34.161   3.7030   28.334   5.7412   38.313   4.8457   45.109   4.9552   53.321   3.4993 -8.212296 6.066217 
1 1 1  -10   -1   28 o   10.322   4.4025   0.1542   2.0927  -3.4883   3.7097   1.8542   2.5344   10.781   5.0811   13.385   5.1483 -2.603793 7.233440 
1 1 1  -10    0    1 o  352.875   4.8671  1629.05   44.852  1673.05   65.166  1589.45   61.826  357.248   6.9849  348.243   6.7982 9.004059 9.747009 
1 1 1  -10    0    2 o  145.702   3.0479  277.409   11.597  265.315   15.870  291.269   16.989  142.439   4.2663  149.238   4.3592 -6.799438 6.099480 
1 1 1  -10    0    3 o  190.406   3.3503  473.841   16.660  470.661   23.488  477.061   23.633  189.676   4.7418  190.962   4.7389 -1.285416 6.703844 
1 1 1  -10    0    4 o   72.932   3.0277   69.512   5.7668   74.947   8.3359   64.523   7.9863   75.582   4.2403   70.099   4.3846 5.483009 6.099541 
1 1 1  -10    0    5 o   56.773   3.3032   42.274   4.8763   39.142   6.8048   45.580   6.9911   54.477   4.8333   58.845   4.5855 -4.368130 6.662374 
1 1 1  -10    0    6 o  117.481   4.1452  180.549   12.718  180.549   12.718   0.0000   0.0000  117.481   4.1452  ?   ?  0.000000 4.145200 
1 1 1  -10    0    7 o  207.845   3.4664  564.899   18.816  537.206   25.487  598.071   27.894  202.550   4.8182  213.694   4.9984 -11.14388 6.942574 
1 1 1  -10    0    8 o  150.841   4.3269  297.864   17.045   0.0000   0.0000  297.864   17.045  ?   ?   150.841   4.3269 0.000000 4.326894 
1 1 1  -10    0    9 o  182.334   3.2477  434.833   15.465  449.787   22.378  421.163   21.396  185.285   4.6247  179.299   4.5694 5.985443 6.501361 
1 1 1  -10    0   10 o  121.425   2.8824  192.817   9.1402  180.425   12.486  207.125   13.416  117.370   4.0736  125.753   4.0853 -8.383690 5.769208 
1 1 1  -10    0   11 o   33.432   4.0477   14.858   3.4620   17.497   5.0145   12.454   4.7855   36.088   5.4942   30.208   6.2714 5.879889 8.337693 
1 1 1  -10    0   12 o  146.897   2.9825  282.371   11.442  280.384   16.021  284.440   16.346  146.227   4.1953  147.272   4.2501 -1.045670 5.971952 
1 1 1  -10    0   13 o   67.432   2.9194   59.506   5.1411   56.467   7.0779   62.901   7.4799   65.482   4.1605   69.125   4.1629 -3.643356 5.885572 
1 1 1  -10    0   14 o   65.466   2.9369   56.100   5.0211   48.855   6.7916   64.832   7.4567   60.858   4.3009   70.179   4.0862 -9.321018 5.932573 
1 1 1  -10    0   15 o  167.623   3.1044  367.990   13.590  357.096   18.673  380.257   19.815  164.889   4.3364  170.123   4.4601 -5.234436 6.220675 
1 1 1  -10    0   16 o   74.154   2.9468   72.009   5.7066   72.834   8.0887   71.191   8.0522   74.353   4.1827   73.502   4.2124 0.8502426 5.936257 
1 1 1  -10    0   17 o   94.014   2.9064  115.761   7.1359  108.616   9.9982  123.180   10.188   90.916   4.2110   96.846   4.0282 -5.929733 5.827421 
1 1 1  -10    0   18 o  138.908   2.9892  252.823   10.844  245.305   15.156  260.709   15.521  136.587   4.2489  140.816   4.2207 -4.229919 5.988961 
1 1 1  -10    0   19 o   70.971   3.1253   66.055   5.7925   60.748   8.3810   70.909   8.0149   67.702   4.7707   73.286   4.2054 -5.583046 6.359642 
1 1 1  -10    0   20 o   53.730   3.4805   38.085   4.8575   38.603   7.1844   37.649   6.5927   53.766   5.1809   53.175   4.7992 0.5906830 7.062100 
1 1 1  -10    0   21 f  104.085   2.9721  142.227   8.0788  133.931   11.759  149.643   11.118  100.661   4.4733  106.533   3.9962 -5.871346 5.998337 
1 1 1  -10    0   22 o   59.423   2.8333   46.392   4.3968   32.974   7.1701   54.479   5.5661   49.346   5.6667   64.235   3.3295 -14.88844 6.572449 
1 1 1  -10    0   23 o   38.149   3.3216   19.360   3.2762   20.131   6.4778   19.095   3.7977   37.873   6.7994   37.753   3.9086 0.1200523 7.842733 
1 1 1  -10    0   24 o   40.999   3.1404   22.350   3.3369   15.773   6.1715   25.068   3.9667   33.064   7.3388   43.333   3.5361 -10.26877 8.146235 
1 1 1  -10    0   25 o   48.210   2.8983   30.854   3.6320   29.266   6.2959   31.646   4.4465   46.063   5.3323   48.639   3.5245 -2.575439 6.391860 
1 1 1  -10    0   26 o   52.047   2.8653   36.050   3.8795   30.388   6.4136   39.318   4.8718   46.678   5.3584   54.130   3.4645 -7.451977 6.380895 
1 1 1  -10    0   27 o   46.837   2.9650   29.361   3.6080   26.888   5.8592   30.871   4.5792   43.707   5.2376   47.711   3.7042 -4.003624 6.415074 
1 1 1  -10    0   28 o   14.921   4.9820   3.0138   2.2784   3.5325   3.8839   2.7417   2.8133   17.005   6.4128   14.966   5.4928 2.039047 8.443609 
1 1 1  -10    1    1 o  436.816   5.7632  2498.31   65.743  2587.91   96.652  2421.17   89.689  443.918   8.3371  429.477   7.9966 14.44131 11.55212 
1 1 1  -10    1    2 o  120.546   2.9966  189.887   9.4334  189.638   13.272  190.141   13.411  120.423   4.2202  120.581   4.2588 -0.1580353 5.995612 
1 1 1  -10    1    3 f  284.677   5.9536  1061.45   44.262   0.0000   0.0000  1061.45   44.262  ?   ?   284.677   5.9536 0.000000 5.953634 
1 1 1  -10    1    4 o  240.350   3.7641  755.302   23.626  744.146   32.820  767.300   34.038  238.419   5.2712  242.087   5.3839 -3.667374 7.534719 
1 1 1  -10    1    5 o   39.429   4.1249   20.556   4.1846   19.754   5.8378   21.404   6.0014   38.368   6.0247   39.987   5.9264 -1.619568 8.450967 
1 1 1  -10    1    6 o  150.573   4.3846  296.682   17.241   0.0000   0.0000  296.682   17.241  ?   ?   150.573   4.3846 0.000000 4.384621 
1 1 1  -10    1    7 o  147.601   3.0669  284.813   11.822  282.791   16.564  286.913   16.878  146.990   4.3151  148.054   4.3652 -1.063400 6.137958 
1 1 1  -10    1    8 o  251.779   5.4702  831.341   35.968  831.341   35.968   0.0000   0.0000  251.779   5.4702  ?   ?  0.000000 5.470177 
1 1 1  -10    1    9 o  322.428   4.5391  1362.11   38.220  1366.16   54.233  1358.12   53.872  322.348   6.4423  321.408   6.4182 0.9407043 9.093801 
1 1 1  -10    1   10 o  108.686   2.9121  154.499   8.2657  147.220   11.401  162.564   12.001  106.008   4.1183  111.395   4.1252 -5.386955 5.829070 
1 1 1  -10    1   11 o  120.018   2.8952  188.439   9.0745  196.282   13.060  181.117   12.618  122.378   4.0864  117.552   4.1102 4.825211 5.795943 
1 1 1  -10    1   12 o   21.032   5.6880   6.0165   3.1995   6.7535   4.4892   5.2556   4.5611   22.599   6.9395   20.729   7.0483 1.870800 9.891182 
1 1 1  -10    1   13 o   60.263   3.2046   47.686   5.0252   49.444   7.0756   45.896   7.1382   61.211   4.4569   58.929   4.6768 2.281647 6.460356 
1 1 1  -10    1   14 o   91.495   2.8867  109.580   6.8975  100.206   9.3551  120.746   10.210   87.385   4.0994   95.926   4.0756 -8.541641 5.780643 
1 1 1  -10    1   15 o   95.753   2.8974  120.044   7.2454  118.855   10.168  121.270   10.327   95.151   4.0920   96.109   4.1144 -0.9588547 5.802790 
1 1 1  -10    1   16 o   97.901   2.9340  125.525   7.5013  120.770   10.565  130.359   10.652   95.878   4.2195   99.629   4.0942 -3.751480 5.879306 
1 1 1  -10    1   17 o  111.150   4.1899  162.368   12.162   0.0000   0.0000  162.368   12.162  ?   ?   111.150   4.1899 0.000000 4.189929 
1 1 1  -10    1   18 o   76.380   3.1168   76.478   6.2170   66.139   8.6072   87.755   8.9895   70.703   4.6881   81.575   4.2343 -10.87142 6.317242 
1 1 1  -10    1   19 o   52.997   3.7056   37.088   5.0964   35.236   7.3625   38.791   7.0616   51.282   5.5880   53.950   5.0716 -2.667728 7.546349 
1 1 1  -10    1   20 o   94.101   3.0764  116.214   7.5601  111.887   11.135  119.915   10.297   91.919   4.6539   95.393   4.1334 -3.473778 6.224459 
1 1 1  -10    1   21 o   58.921   3.6303   45.891   5.5588   48.620   8.4058   43.770   7.4106   60.221   5.4024   57.221   5.0096 2.999508 7.367571 
1 1 1  -10    1   22 o   80.290   2.7809   84.723   5.8310   88.030   9.9628   82.999   7.1913   81.222   4.7172   79.326   3.4713 1.896027 5.856812 
1 1 1  -10    1   23 o   42.265   3.2682   23.738   3.5793   22.398   6.9864   24.215   4.1679   39.865   6.9643   42.565   3.7891 -2.700424 7.928304 
1 1 1  -10    1   24 o   41.960   3.1592   23.429   3.4365   28.871   6.9681   21.681   3.9503   45.582   5.9994   40.182   3.8100 5.400349 7.106963 
1 1 1  -10    1   25 f   47.664   3.0968   30.262   3.8339   25.906   6.7808   32.309   4.6482   42.804   6.2503   49.070   3.6534 -6.266457 7.239717 
1 1 1  -10    1   26 o   12.210   4.7834   1.3211   2.2191   5.7941   4.9538   0.1981   2.4821   20.676   7.3273   11.278   4.8022 9.397017 8.760764 
1 1 1  -10    1   27 o   89.644   4.3164  109.989   10.105  109.989   10.105   0.0000   0.0000   89.644   4.3164  ?   ?  0.000000 4.316407 
1 1 1  -10    1   28 o   19.282   5.2128   5.4393   2.6877   6.0741   4.2046   5.0006   3.4950   20.269   6.7679   18.620   6.1684 1.649401 9.157187 
1 1 1  -10    1   29 o   11.745   5.3018  -1.0557   3.4541  -1.0557   3.4541   0.0000   0.0000   11.745   5.3018  ?   ?  0.000000 5.301773 
1 1 1  -10    2    1 o   86.935   3.0796   98.768   6.9917   95.552   9.7403  102.186   10.042   85.360   4.3842   88.391   4.3503 -3.030266 6.176289 
1 1 1  -10    2    2 o  166.607   3.2233  362.787   14.025  355.135   19.516  370.960   20.168  164.766   4.5355  168.394   4.5861 -3.627670 6.450039 
1 1 1  -10    2    3 o  146.186   3.0950  279.294   11.816  284.118   16.719  274.481   16.700  147.379   4.3439  144.854   4.4147 2.525146 6.193476 
1 1 1  -10    2    4 o   80.912   3.0499   85.565   6.4446   93.302   9.4028   78.710   8.8504   84.346   4.2828   77.441   4.3943 6.904457 6.136144 
1 1 1  -10    2    5 f   44.174   3.8736   25.717   4.4235   21.781   6.2621   29.636   6.2495   40.304   6.1437   47.296   5.1425 -6.991837 8.011896 
1 1 1  -10    2    6 o  345.708   4.7818  1564.90   43.171  1529.73   59.594  1603.74   62.625  341.350   6.6851  349.460   6.8621 -8.109528 9.580164 
1 1 1  -10    2    7 o   76.638   3.1027   76.794   6.2097   73.588   8.6272   80.241   8.9452   74.839   4.4339   78.164   4.4001 -3.324432 6.246611 
1 1 1  -10    2    9 o   46.897   4.1863   29.037   5.0732   36.727   8.9804   25.432   6.1482   52.404   6.7166   43.672   5.5136 8.731457 8.689757 
1 1 1  -10    2   10 o  147.179   4.3722  283.981   16.805   0.0000   0.0000  283.981   16.805  ?   ?   147.179   4.3722 0.000000 4.372157 
1 1 1  -10    2   11 o  209.097   3.4689  572.536   18.942  576.302   26.912  568.839   26.666  209.481   4.9194  208.123   4.9062 1.357544 6.947743 
1 1 1  -10    2   12 o   66.898   3.1453   58.590   5.4951   46.157   7.3242   74.601   8.3116   59.086   4.7877   75.289   4.2446 -16.20296 6.398346 
1 1 1  -10    2   13 o  113.826   2.9376  169.596   8.7325  159.856   11.889  181.006   12.868  110.379   4.1244  117.444   4.1956 -7.065430 5.883360 
1 1 1  -10    2   14 o  144.418   3.0442  273.130   11.481  268.633   16.072  277.816   16.406  143.018   4.3032  145.439   4.3196 -2.420715 6.097259 
1 1 1  -10    2   15 o   72.307   3.0748   68.486   5.8062   63.710   8.0466   73.673   8.3862   69.479   4.4583   74.758   4.3138 -5.279099 6.203650 
1 1 1  -10    2   16 o  107.572   3.0384  151.600   8.5356  150.566   12.200  152.590   11.946  107.016   4.3654  107.753   4.2452 -0.7367935 6.089207 
1 1 1  -10    2   17 o  127.186   3.0598  211.988   10.163  208.643   14.287  215.415   14.460  125.948   4.3437  127.979   4.3266 -2.031395 6.130829 
1 1 1  -10    2   18 o  155.979   3.2234  319.116   13.130  305.464   18.432  333.182   18.710  152.242   4.6361  159.040   4.5047 -6.798370 6.464127 
1 1 1  -10    2   19 o  181.491   3.3841  432.599   16.039  436.234   23.341  429.347   22.078  181.669   4.9197  180.330   4.6882 1.339386 6.795764 
1 1 1  -10    2   20 o   27.453   6.0125   10.424   4.1913   16.470   6.8776   6.8531   5.2863   34.256   7.8553   22.970   7.5851 11.28597 10.91968 
1 1 1  -10    2   21 o   48.226   3.9944   30.917   4.9854   29.071   7.6463   32.283   6.5752   46.073   6.5384   48.988   5.2200 -2.915115 8.366550 
1 1 1  -10    2   22 o   27.621   4.2225   10.349   2.9491   16.756   6.7484   8.8365   3.2787   34.256   7.7273   25.269   5.1433 8.987045 9.282525 
1 1 1  -10    2   23 o   90.393   2.8349  107.727   6.6921  121.831   11.885  101.180   8.0978   95.171   4.7975   87.366   3.5492 7.805077 5.967607 
1 1 1  -10    2   24 o   44.810   3.2010   26.743   3.7212   18.443   6.7766   30.327   4.4526   35.568   7.5302   47.610   3.6080 -12.04251 8.349941 
1 1 1  -10    2   25 o   42.750   3.3800   24.509   3.7427   17.223   6.7631   27.725   4.4935   33.893   7.8024   45.319   3.8327 -11.42627 8.692889 
1 1 1  -10    2   26 f   28.642   4.0354   11.303   2.9348   12.931   5.7881   10.740   3.4049   29.081   7.5536   27.576   4.9079 1.505253 9.008006 
1 1 1  -10    2   27 o   50.459   3.2003   34.312   4.1953   25.299   6.7629   39.950   5.3490   41.363   6.4730   54.121   3.8088 -12.75805 7.510461 
1 1 1  -10    2   28 o   14.818   5.4641   2.7288   2.7887  -1.9287   4.2143   6.3566   3.7195   12.484   5.7206   20.511   6.3196 -8.026258 8.524246 
1 1 1  -10    2   29 o   34.337   3.9559   16.523   3.4824   13.900   4.9527   19.088   4.8976   29.775   6.5476   35.962   5.3801 -6.187435 8.474467 
1 1 1  -10    3    1 o  252.462   3.9183  833.479   25.834  817.969   35.916  850.104   37.186  249.924   5.5029  254.775   5.5889 -4.850388 7.843293 
1 1 1  -10    3    2 o  303.539   4.3753  1205.34   34.683  1210.32   49.228  1200.44   48.872  303.877   6.2033  302.638   6.1836 1.239380 8.758835 
1 1 1  -10    3    3 o   56.477   3.4988   41.862   5.1351   45.007   7.3525   38.867   7.1749   58.437   4.8620   54.245   5.1256 4.192333 7.064738 
1 1 1  -10    3    4 o  137.969   3.0772  248.818   11.087  242.779   15.416  255.288   15.957  136.213   4.3338  139.676   4.3746 -3.462463 6.157825 
1 1 1  -10    3    5 o   76.433   4.4118   76.718   8.7688   76.718   8.7688   0.0000   0.0000   76.433   4.4118  ?   ?  0.000000 4.411763 
1 1 1  -10    3    6 o  202.631   3.4501  537.006   18.257  534.736   25.810  539.279   25.829  202.038   4.8918  202.897   4.8746 -0.8586884 6.905904 
1 1 1  -10    3    7 o  135.655   3.0317  240.629   10.740  234.021   14.987  247.606   15.400  133.685   4.2927  137.511   4.2883 -3.825989 6.067721 
1 1 1  -10    3    8 o  115.077   2.9594  173.181   8.8937  177.348   12.743  169.224   12.419  116.363   4.1933  113.668   4.1835 2.695526 5.923296 
1 1 1  -10    3    9 o   56.685   4.0701   42.311   5.9850   39.858   10.590   43.463   7.2549   54.414   7.6644   57.350   4.8907 -2.936352 9.091913 
1 1 1  -10    3   10 f  161.346   3.1531  340.697   13.286  348.678   18.957  332.993   18.626  163.040   4.4523  159.327   4.4764 3.713287 6.313573 
1 1 1  -10    3   11 o   38.643   4.1906   19.814   4.1612   18.814   5.8207   20.860   5.9512   37.292   6.1940   39.355   5.9786 -2.062286 8.608689 
1 1 1  -10    3   12 o  100.466   2.9798  132.122   7.8180  133.930   10.976  130.260   11.139  101.033   4.1599   99.625   4.2812 1.408051 5.969372 
1 1 1  -10    3   13 o   37.568   4.1148   18.741   3.9710   16.838   5.5769   20.698   5.6555   35.185   6.3008   39.228   5.6864 -4.042873 8.487311 
1 1 1  -10    3   14 o   47.671   3.6539   29.977   4.5143   30.476   6.4565   29.499   6.3141   47.814   5.2576   47.037   5.2287 0.7765732 7.414921 
1 1 1  -10    3   15 o  139.175   3.0797  253.767   11.194  264.342   16.336  244.408   15.368  141.797   4.4116  136.365   4.3154 5.431366 6.171303 
1 1 1  -10    3   16 o  151.016   3.1770  298.928   12.530  293.099   17.653  304.846   17.787  149.244   4.5293  152.220   4.4744 -2.975540 6.366720 
1 1 1  -10    3   17 o  112.080   3.1237  164.684   9.1432  160.089   13.059  169.101   12.805  110.262   4.5352  113.367   4.3252 -3.104187 6.267044 
1 1 1  -10    3   18 o   38.522   5.0357   19.928   4.9448   10.503   7.3805   27.604   6.6607   28.025   8.9408   45.280   5.7635 -17.25470 10.63747 
1 1 1  -10    3   19 o   93.386   3.2684  114.532   7.9710  106.879   11.709  121.142   10.882   89.729   5.0168   95.831   4.3482 -6.102547 6.638931 
1 1 1  -10    3   20 o   95.036   3.2533  118.738   8.0744  105.403   11.716  130.801   11.143   88.976   5.0632   99.498   4.2884 -10.52206 6.635259 
1 1 1  -10    3   21 o   26.713   6.3957   9.9917   4.4025   14.406   7.1769   7.3286   5.5745   31.747   8.4911   23.536   7.7899 8.211763 11.52312 
1 1 1  -10    3   22 o   23.689   4.8541   7.7703   2.9020   17.189   7.2857   5.9943   3.1638   34.424   8.2180   20.733   5.6768 13.69081 9.988108 
1 1 1  -10    3   23 o   20.560   5.1619   5.9323   2.7675   6.0990   6.3393   5.8930   3.0762   22.338   8.2382   20.481   5.5934 1.856730 9.957623 
1 1 1  -10    3   24 o  104.143   2.9233  143.595   7.9506  123.606   12.162  158.510   10.506   95.332   4.9018  108.973   3.6918 -13.64102 6.136518 
1 1 1  -10    3   25 o   85.936   2.9754   98.198   6.6775   87.759   10.791  104.677   8.5005   79.624   5.2183   88.301   3.6862 -8.676826 6.388934 
1 1 1  -10    3   26 o   13.572   5.0536   2.0881   2.3968  -2.5854   5.2050   3.3458   2.7001   13.812   6.3394   15.855   5.4229 -2.043436 8.342452 
1 1 1  -10    3   27 o   19.538   5.1936   5.5736   2.6955   5.0316   4.9798   5.7982   3.2057   19.411   7.2732   19.824   5.8143 -0.4121685 9.311545 
1 1 1  -10    3   28 o   16.794   5.6536   4.0290   2.9342   0.7445   4.1766   7.2301   4.1232   14.298   6.1614   21.556   6.6558 -7.257677 9.069871 
1 1 1  -10    3   29 o   38.830   3.9607   21.149   3.9602   9.9587   5.1817   36.865   6.1407   24.433   7.4469   50.694   4.6915 -26.26114 8.801535 
1 1 1  -10    4    1 o  116.421   3.1018  177.167   9.4305  180.752   13.465  173.715   13.212  117.531   4.3868  115.220   4.3909 2.310616 6.206796 
1 1 1  -10    4    2 o  216.599   3.6051  613.500   20.392  598.452   28.284  629.791   29.429  213.774   5.0663  219.290   5.1387 -5.516815 7.216252 
1 1 1  -10    4    3 o  127.163   3.0512  211.383   10.133  203.642   14.114  219.614   14.556  124.743   4.3326  129.545   4.3025 -4.801567 6.105931 
1 1 1  -10    4    4 o  178.451   3.3082  416.401   15.417  410.545   21.632  422.447   21.979  177.068   4.6780  179.615   4.6856 -2.547333 6.621035 
1 1 1  -10    4    5 o  276.194   4.1199  998.448   29.717  985.477   41.609  1011.95   42.455  274.071   5.8133  277.719   5.8537 -3.648254 8.249906 
1 1 1  -10    4    6 f   82.666   3.0660   89.362   6.6190   96.822   9.6606   82.761   9.0871   85.877   4.3214   79.371   4.4012 6.505966 6.168063 
1 1 1  -10    4    7 o   92.919   3.0133  112.917   7.3121  103.046   10.027  124.131   10.687   88.690   4.3291   97.351   4.2034 -8.660843 6.034031 
1 1 1  -10    4    8 o  131.021   3.0332  224.565   10.379  222.142   14.538  227.082   14.821  130.195   4.2758  131.630   4.3116 -1.435654 6.072253 
1 1 1  -10    4    9 o  110.459   4.2153  159.959   12.160  159.959   12.160   0.0000   0.0000  110.459   4.2153  ?   ?  0.000000 4.215320 
1 1 1  -10    4   10 o  166.776   3.2236  364.143   14.040  354.160   19.481  374.933   20.253  164.261   4.5412  169.001   4.5888 -4.739319 6.455988 
1 1 1  -10    4   11 o  135.617   3.0703  240.781   10.874  244.015   15.433  237.592   15.324  136.349   4.3341  134.538   4.3614 1.810867 6.148714 
1 1 1  -10    4   12 o   80.478   3.0530   84.803   6.4164   80.474   9.0005   89.277   9.1496   78.155   4.4280   82.356   4.2688 -4.201622 6.150583 
1 1 1  -10    4   13 o   31.661   4.9689   13.505   3.9732   11.921   5.6743   15.029   5.5651   29.389   7.3983   33.114   6.6660 -3.725084 9.958425 
1 1 1  -10    4   14 o  113.689   3.0190  169.309   8.9634  164.496   12.634  174.187   12.719  111.874   4.3243  115.138   4.2298 -3.264481 6.049088 
1 1 1  -10    4   15 o  108.045   3.1020  152.978   8.7527  154.775   12.684  151.343   12.093  108.468   4.4779  107.287   4.3162 1.181122 6.219397 
1 1 1  -10    4   16 o  152.196   3.2491  303.739   12.914  291.747   18.098  316.179   18.433  148.831   4.6564  154.967   4.5546 -6.135513 6.513562 
1 1 1  -10    4   17 o  141.886   3.2746  264.131   12.134  263.006   17.622  265.145   16.732  141.204   4.7787  141.854   4.5167 -0.6494904 6.575472 
1 1 1  -10    4   18 o   59.397   3.8518   46.613   5.9426   44.130   8.9514   48.569   7.9463   57.286   6.0762   60.379   5.0869 -3.093037 7.924414 
1 1 1  -10    4   19 o   46.898   4.5715   29.340   5.5278   27.210   8.8237   30.715   7.0919   44.231   7.9303   47.694   5.8143 -3.463017 9.833355 
1 1 1  -10    4   20 o  132.554   3.2953  231.221   11.407  226.707   16.699  235.169   15.620  130.645   4.8944  133.240   4.4890 -2.595139 6.641280 
1 1 1  -10    4   21 o   45.249   3.5506   27.209   4.1620   30.878   8.3369   25.991   4.8034   47.133   6.9845   44.058   4.2266 3.074703 8.163796 
1 1 1  -10    4   22 o   74.209   3.0169   72.705   5.8466   73.111   10.384   72.516   7.0746   73.327   5.4616   73.920   3.6648 -0.5935287 6.577234 
1 1 1  -10    4   23 o   31.668   4.2107   13.654   3.3960   5.0194   6.6530   16.697   3.9492   21.483   8.3195   35.003   4.4188 -13.51991 9.420128 
1 1 1  -10    4   24 o   42.494   3.5326   24.270   3.8847   13.497   7.2086   28.679   4.6117   29.681   8.7226   46.091   3.8670 -16.41016 9.541337 
1 1 1  -10    4   25 o   24.825   4.8732   8.7369   3.0466   6.1448   6.3331   9.5173   3.4751   21.684   8.1861   25.757   5.3414 -4.073566 9.774614 
1 1 1  -10    4   26 o   12.445   4.8958   1.4173   2.3332   3.5402   5.2172   0.8865   2.6087   18.204   7.2700   12.223   5.0437 5.980586 8.848272 
1 1 1  -10    4   27 o   22.752   5.2583   7.6254   3.0617   7.0971   4.8646   7.9719   3.9399   21.527   7.2793   22.817   6.3690 -1.290375 9.672235 
1 1 1  -10    4   28 o   38.367   3.9408   20.584   3.8924   14.651   5.3728   27.138   5.6468   30.263   6.9454   43.189   5.1053 -12.92594 8.619951 
1 1 1  -10    4   29 o   11.082   4.9664  -0.6566   2.9698   4.1203   4.6051  -4.0578   3.8858   17.581   6.8899   10.537   5.0332 7.043884 8.532542 
1 1 1  -10    5    1 o  382.731   5.2224  1919.43   52.198  1933.26   74.378  1906.01   73.274  383.422   7.4280  380.731   7.3695 2.690857 10.46346 
1 1 1  -10    5    2 o  319.309   4.5776  1335.04   38.172  1312.83   53.240  1358.52   54.759  316.211   6.4472  321.646   6.5190 -5.434937 9.168620 
1 1 1  -10    5    3 o  144.698   3.1745  273.780   11.996  266.474   16.772  281.433   17.165  142.652   4.5019  146.603   4.4833 -3.950943 6.353556 
1 1 1  -10    5    4 o   58.802   3.5071   45.393   5.3612   49.356   7.7758   41.803   7.4018   61.175   4.9085   56.243   5.0946 4.931164 7.074499 
1 1 1  -10    5    5 o  134.772   3.1135  237.551   10.958  231.623   15.400  243.631   15.596  132.971   4.4348  136.380   4.3790 -3.408768 6.232420 
1 1 1  -10    5    6 o   77.213   3.1843   77.991   6.4210   79.601   9.1842   76.451   8.9806   77.801   4.5400   76.242   4.5308 1.559067 6.413990 
1 1 1  -10    5    7 o  198.292   3.4613  514.681   17.924  505.198   24.979  524.745   25.734  196.222   4.8746  199.971   4.9278 -3.749420 6.931404 
1 1 1  -10    5    8 o   47.814   3.8085   30.139   4.7161   26.249   6.6083   34.176   6.7325   44.287   5.8575   50.749   5.1513 -6.462818 7.800350 
1 1 1  -10    5    9 o  152.457   4.4781  305.051   17.829  305.051   17.829   0.0000   0.0000  152.457   4.4781  ?   ?  0.000000 4.478096 
1 1 1  -10    5   10 o   54.256   5.1958   39.072   7.2719   0.0000   0.0000   39.072   7.2719  ?   ?    54.256   5.1958 0.000000 5.195757 
1 1 1  -10    5   11 o  147.118   3.1671  283.458   12.168  273.877   16.819  293.981   17.626  144.399   4.4600  149.595   4.5117 -5.195923 6.344059 
1 1 1  -10    5   12 o  128.447   3.0717  216.092   10.304  216.016   14.616  216.166   14.528  128.225   4.3649  128.274   4.3367 -0.4954529E-01 6.152994 
1 1 1  -10    5   13 o   14.749   6.0297   1.0424   3.6854   1.5792   5.4980   0.6045   4.9663   17.979   7.3591   16.395   6.8770 1.584045 10.07220 
1 1 1  -10    5   14 o  110.740   3.1752  160.731   9.1828  170.255   13.651  152.860   12.411  113.741   4.5956  107.808   4.4080 5.933289 6.367947 
1 1 1  -10    5   15 o  125.573   3.1982  206.739   10.488  205.337   15.152  208.029   14.533  124.866   4.6464  125.731   4.4260 -0.8655014 6.417072 
1 1 1  -10    5   16 o   76.895   3.4897   77.614   7.0077   75.753   10.433   79.144   9.4594   75.525   5.3236   77.345   4.7055 -1.819862 7.105085 
1 1 1  -10    5   17 o  111.408   3.3566  162.975   9.7658  153.584   14.149  171.519   13.496  107.779   5.0268  114.031   4.5320 -6.251320 6.768162 
1 1 1  -10    5   18 o   90.967   3.4369  108.776   8.1647  122.449   12.631   98.962   10.701   96.017   5.0550   86.377   4.7622 9.640396 6.944923 
1 1 1  -10    5   19 o  187.005   3.5633  460.552   17.402  463.616   25.541  457.897   23.775  186.708   5.2383  185.763   4.9007 0.9443970 7.173301 
1 1 1  -10    5   20 o   63.954   3.9718   54.311   6.6009   43.502   9.8602   63.089   8.8857   56.261   6.8525   68.628   4.9921 -12.36715 8.478043 
1 1 1  -10    5   21 o   34.225   4.1515   15.801   3.6346   12.322   7.5258   16.860   4.1508   29.218   8.9872   35.239   4.6219 -6.020630 10.10598 
1 1 1  -10    5   22 o   30.737   4.5150   12.928   3.5162   8.2406   7.4607   14.266   3.9867   24.950   8.9762   32.197   4.8957 -7.246607 10.22443 
1 1 1  -10    5   23 o   31.262   4.1225   13.330   3.2836   19.968   7.3980   11.702   3.6643   36.631   7.9608   28.962   5.0271 7.669050 9.415209 
1 1 1  -10    5   24 o   38.552   3.7242   20.146   3.7029   20.937   7.3374   19.875   4.2891   37.194   7.8028   38.019   4.4013 -0.8245316 8.958546 
1 1 1  -10    5   25 o   27.905   4.6833   10.984   3.2921   8.9288   6.0158   11.862   3.9333   24.167   8.0953   28.674   5.4519 -4.507563 9.759930 
1 1 1  -10    5   28 o   18.333   6.6238   4.9965   4.0680   9.1613   5.3898  -0.5170   6.2013   23.277   7.6576   15.564   7.0575 7.712761 10.41380 
1 1 1  -10    6    1 f  178.127   3.3965  415.042   15.800  421.276   22.661  409.146   22.040  179.296   4.8397  176.704   4.7761 2.591949 6.799586 
1 1 1  -10    6    2 o  190.580   3.4873  475.184   17.357  463.731   24.179  487.360   24.930  188.088   4.9225  192.816   4.9509 -4.728073 6.981524 
1 1 1  -10    6    3 o  111.207   3.1619  161.756   9.1828  159.889   12.935  163.652   13.038  110.470   4.4836  111.764   4.4671 -1.293488 6.329138 
1 1 1  -10    6    4 o  168.663   3.3110  372.187   14.584  365.265   20.350  379.496   20.911  166.925   4.6682  170.141   4.7063 -3.215332 6.628846 
1 1 1  -10    6    5 o  154.838   3.2429  313.703   13.113  295.944   17.740  335.095   19.471  150.245   4.5212  159.854   4.6641 -9.608948 6.495751 
1 1 1  -10    6    6 o  132.028   3.1273  228.096   10.783  216.040   14.797  241.746   15.745  128.357   4.4144  135.775   4.4406 -7.418625 6.261428 
1 1 1  -10    6    7 o  122.609   3.0901  196.744   9.8943  190.728   13.735  203.233   14.266  120.584   4.3616  124.471   4.3886 -3.886993 6.187319 
1 1 1  -10    6    8 o  120.451   3.1200  189.931   9.8145  180.995   13.491  199.978   14.304  117.436   4.3989  123.435   4.4375 -5.999321 6.248307 
1 1 1  -10    6    9 o  121.822   3.1391  194.324   9.9867  185.481   13.771  204.133   14.504  118.853   4.4366  124.683   4.4545 -5.830017 6.286955 
1 1 1  -10    6   10 o   91.309   4.5426  109.544   10.832  109.544   10.832   0.0000   0.0000   91.309   4.5426  ?   ?  0.000000 4.542613 
1 1 1  -10    6   11 o   49.277   3.9270   32.065   5.0116   30.632   7.2295   33.392   6.9536   47.810   5.9165   50.048   5.4061 -2.237392 8.014448 
1 1 1  -10    6   12 o   40.372   4.5681   21.706   4.7316   15.520   6.7208   27.785   6.6624   33.466   7.8292   45.522   5.7313 -12.05550 9.702789 
1 1 1  -10    6   13 f   20.379   6.7985   5.2259   4.2428   4.7873   6.4203   5.5659   5.6532   21.878   8.2464   21.938   7.8218 -0.6077957E-01 11.36590 
1 1 1  -10    6   14 o  126.195   3.2444  208.820   10.692  205.110   15.385  212.286   14.871  124.778   4.7213  126.997   4.4837 -2.218803 6.511134 
1 1 1  -10    6   15 o   18.693   6.8666   3.7530   4.3979   4.5668   7.1495   3.2577   5.5781   22.357   8.6337   19.529   7.6024 2.827932 11.50382 
1 1 1  -10    6   16 o   96.564   3.4631  122.466   8.7331  121.492   12.856  123.301   11.901   95.708   5.1625   96.655   4.7147 -0.9464874 6.991388 
1 1 1  -10    6   17 o  144.986   3.4031  276.259   12.885  265.827   18.495  286.100   17.962  141.696   4.9980  147.126   4.6750 -5.430588 6.843663 
1 1 1  -10    6   18 o   67.307   3.8863   59.924   6.8020   71.233   10.819   52.534   8.7467   72.879   5.7309   62.622   5.4012 10.25698 7.875045 
1 1 1  -10    6   19 o   79.944   3.6529   84.320   7.6263   75.622   11.505   91.136   10.185   74.866   5.9331   82.695   4.7361 -7.829483 7.591617 
1 1 1  -10    6   20 o   45.382   5.0263   27.888   5.8569   18.639   8.5422   36.093   8.0459   35.646   9.1346   51.288   6.1285 -15.64186 10.99994 
1 1 1  -10    6   21 o   38.997   6.2673   21.305   6.1666   16.046   8.3647   27.566   9.1267   32.718   9.3324   43.457   8.3452 -10.73890 12.51941 
1 1 1  -10    6   24 o   17.980   5.4713   4.5939   2.7987   4.4010   6.2897   4.6415   3.1251   20.035   7.9883   18.157   5.8206 1.877439 9.883922 
1 1 1  -10    6   25 o   13.681   5.3260   1.8942   2.7378   7.0793   5.4150   0.1136   3.1733   21.816   7.6681   12.378   5.3522 9.437705 9.351244 
1 1 1  -10    6   26 o   13.648   5.4288   1.7787   2.8986  -4.8363   4.5232   6.3882   3.7759   11.379   5.4338   20.500   6.3758 -9.121826 8.377170 
1 1 1  -10    6   27 o   15.948   5.9098   3.3984   3.2700  -2.0865   4.6729   8.6616   4.5775   12.887   5.9482   23.081   6.9914 -10.19352 9.179420 
1 1 1  -10    6   28 o   25.878   5.5796   10.275   3.6597   8.1979   5.1941   12.322   5.1573   22.036   7.5215   27.133   7.1704 -5.096790 10.39165 
1 1 1  -10    7    1 o   20.454   6.5941   5.3511   4.0066   8.4058   5.8653   2.6785   5.4861   25.354   7.9564   19.013   7.4984 6.341251 10.93303 
1 1 1  -10    7    2 o  146.261   3.2662  279.909   12.476  264.893   17.059  297.174   18.292  142.140   4.5955  150.544   4.6527 -8.404175 6.539599 
1 1 1  -10    7    3 o   38.345   4.8098   19.588   4.7105   24.423   6.9228   15.420   6.4279   42.606   6.4212   33.521   7.5271 9.084900 9.893874 
1 1 1  -10    7    4 o   38.905   4.8201   20.163   4.7924   21.240   6.7651   19.078   6.7898   39.592   6.7873   37.397   7.2137 2.194916 9.904769 
1 1 1  -10    7    5 o  109.210   3.1346  156.095   8.9401  156.591   12.669  155.603   12.617  109.256   4.4404  108.911   4.4360 0.3446121 6.276539 
1 1 1  -10    7    6 o   44.583   4.1743   26.295   4.8035   28.888   6.8555   23.794   6.7326   46.491   5.7705   42.020   6.3319 4.471516 8.566844 
1 1 1  -10    7    7 o   81.668   3.2136   87.338   6.8540   90.472   9.7849   84.318   9.6036   82.882   4.5379   79.993   4.6168 2.889229 6.473560 
1 1 1  -10    7    8 o  200.689   3.5447  527.837   18.578  500.569   25.210  560.245   27.483  195.098   4.9480  206.354   5.0999 -11.25645 7.105748 
1 1 1  -10    7    9 f  157.085   3.3138  323.302   13.594  303.423   18.521  346.522   20.017  151.926   4.6681  162.345   4.7213 -10.41945 6.639347 
1 1 1  -10    7   10 o   74.641   4.1241   73.381   8.0077   72.012   9.3845   77.048   15.357   73.808   4.8965   75.646   7.8898 -1.838013 9.285693 
1 1 1  -10    7   11 o   45.811   4.2573   27.814   5.0350   25.468   7.1704   30.095   7.0718   43.373   6.5330   47.376   5.8394 -4.002991 8.762337 
1 1 1  -10    7   12 o   65.745   3.6523   56.899   6.2461   54.933   9.1722   58.599   8.5295   64.261   5.5190   66.503   4.9466 -2.241547 7.411365 
1 1 1  -10    7   13 o   89.456   3.3839  104.974   7.9053  107.551   11.576  102.722   10.822   90.183   4.9338   88.177   4.7165 2.005913 6.825541 
1 1 1  -10    7   14 o   64.105   3.8061   54.183   6.3433   50.900   9.1930   57.166   8.7640   61.734   5.7690   65.594   5.1578 -3.859711 7.738482 
1 1 1  -10    7   15 o   35.555   5.7799   17.182   5.1825   11.399   8.2250   20.989   6.6739   29.216   9.4509   39.138   6.7750 -9.921602 11.62845 
1 1 1  -10    7   16 o   71.774   5.2017   68.619   9.6838   0.0000   0.0000   68.619   9.6838  ?   ?    71.774   5.2017 0.000000 5.201678 
1 1 1  -10    7   20 o   52.028   3.5394   36.054   4.7806   34.788   9.3351   36.504   5.5658   49.503   7.4519   52.175   4.1183 -2.671631 8.514160 
1 1 1  -10    7   21 o   39.138   3.9955   20.681   4.0266   10.805   8.2476   23.771   4.6138   27.427   9.4734   41.891   4.2774 -14.46424 10.39427 
1 1 1  -10    7   22 o   41.725   3.8901   23.548   4.1900   19.583   7.9148   25.092   4.9388   35.768   8.5829   42.847   4.4800 -7.079571 9.681710 
1 1 1  -10    7   23 o   13.813   5.3115   1.9461   2.6970   0.8782   6.2389   2.1915   2.9910   17.388   7.5116   14.539   5.5927 2.849149 9.364970 
1 1 1  -10    7   24 o   37.494   3.9522   19.336   3.8115   20.480   6.4657   18.727   4.7186   36.774   6.9880   36.290   5.1211 0.4834099 8.663640 
1 1 1  -10    7   25 o   13.071   5.2619   1.4463   2.7570   2.2888   4.6701   0.9956   3.4157   16.345   6.7468   13.560   5.6963 2.785184 8.829923 
1 1 1  -10    7   26 o   20.518   5.8719   6.4585   3.3058   7.8793   5.0184   5.3693   4.3939   22.072   7.3938   19.036   6.8830 3.036570 10.10164 
1 1 1  -10    7   27 o   18.501   6.2242   5.2794   3.5564   0.5918   5.1761   9.4714   4.8948   15.073   6.6673   23.717   7.2399 -8.643885 9.842149 
1 1 1  -10    8    1 o  224.667   3.7750  661.226   22.149  630.605   30.084  697.469   32.729  219.070   5.2584  230.341   5.4408 -11.27077 7.566575 
1 1 1  -10    8    2 o  136.375   3.2461  243.451   11.561  223.183   15.542  268.554   17.297  130.417   4.5633  143.051   4.6300 -12.63310 6.500878 
1 1 1  -10    8    3 o   30.427   5.9164   12.603   4.5319   9.6233   6.2464   15.916   6.5853   26.856   8.1743   34.016   7.6040 -7.160307 11.16421 
1 1 1  -10    8    4 o   55.733   3.8446   40.906   5.5615   33.983   7.6888   48.503   8.0542   50.443   5.9512   60.525   5.1443 -10.08168 7.866465 
1 1 1  -10    8    5 o  164.971   3.3808  356.490   14.565  342.407   19.996  372.406   21.258  161.434   4.7431  168.336   4.8356 -6.902634 6.773497 
1 1 1  -10    8    6 o   50.356   3.9688   33.467   5.1770   32.511   7.2436   34.464   7.4017   49.342   5.7280   50.831   5.6725 -1.489429 8.061493 
1 1 1  -10    8    7 o   94.554   3.2550  117.120   8.0375  124.618   11.461  109.864   11.275   97.390   4.5063   91.292   4.7454 6.097801 6.544144 
1 1 1  -10    8    8 o  133.823   3.2219  234.631   11.260  229.997   15.846  239.356   16.003  132.268   4.5875  134.942   4.5411 -2.673508 6.455022 
1 1 1  -10    8    9 f   18.893   6.7068   4.1095   4.1519   8.1869   6.1460   0.6864   5.6312   25.127   8.1729   17.438   7.3193 7.688700 10.97122 
1 1 1  -10    8   10 o   49.451   4.2179   32.369   5.3951   43.384   8.0335   23.320   7.2814   57.078   5.4559   41.351   6.9920 15.72697 8.868742 
1 1 1  -10    8   11 o  136.820   4.6256  246.476   16.528   0.0000   0.0000  246.476   16.528  ?   ?   136.820   4.6256 0.000000 4.625592 
1 1 1  -10    8   16 o   20.427   7.4468   4.7034   5.1584   4.3243   8.4623   4.9275   6.5072   23.246   9.2667   21.905   8.2911 1.340542 12.43442 
1 1 1  -10    8   17 o   65.911   4.1768   57.682   7.1522   60.975   11.397   55.543   9.1865   66.965   6.6027   64.273   5.5268 2.692017 8.610506 
1 1 1  -10    8   18 o   82.054   3.9010   89.146   8.3593   86.049   12.831   91.430   11.019   79.555   6.2254   82.534   5.1375 -2.978928 8.071588 
1 1 1  -10    8   19 o   41.765   5.4906   23.955   5.8434   25.131   9.5358   23.249   7.3944   41.199   9.1053   40.421   7.2723 0.7773552 11.65304 
1 1 1  -10    8   20 o   56.650   3.4665   42.797   5.1038   51.511   10.434   40.057   5.8515   60.534   6.7135   54.557   4.1378 5.976704 7.886185 
1 1 1  -10    8   21 o   57.250   3.4424   43.844   5.1227   38.736   8.9927   46.298   6.2330   52.058   6.7752   58.546   4.1026 -6.487942 7.920516 
1 1 1  -10    8   22 o   51.908   3.5392   36.305   4.7691   23.920   8.1911   42.657   5.8659   39.457   8.2163   56.031   4.0358 -16.57426 9.153965 
1 1 1  -10    8   23 o   37.971   3.9502   19.800   3.8598   14.063   6.6304   22.741   4.7471   29.636   8.2586   40.391   4.5814 -10.75495 9.444304 
1 1 1  -10    8   24 o   11.399   4.8853   0.2293   2.5994   4.8976   5.2327  -1.3001   2.9950   19.303   7.4040   10.775   4.8930 8.528541 8.874753 
1 1 1  -10    8   25 o   28.637   4.9878   11.961   3.5946   4.8600   5.0439   19.290   5.1240   18.860   7.2606   36.051   5.6262 -17.19169 9.185336 
1 1 1  -10    8   26 o   24.973   5.5163   9.5360   3.5016   3.1341   5.0849   15.310   4.8290   16.945   7.0210   31.343   6.1192 -14.39793 9.313342 
1 1 1  -10    8   27 o   11.637   5.2067  -0.4754   3.2504   0.6494   4.8628  -1.3837   4.3700   14.652   6.4725   12.692   5.8193 1.959436 8.703850 
1 1 1  -10    9    1 o  144.276   3.3312  272.621   12.551  261.161   17.302  285.349   18.235  141.002   4.6988  147.380   4.7378 -6.377655 6.672738 
1 1 1  -10    9    2 o  178.596   3.4979  417.914   16.315  392.745   22.176  447.609   24.087  172.850   4.9126  184.506   4.9990 -11.65662 7.008880 
1 1 1  -10    9    3 o  145.697   3.3684  278.088   12.816  273.822   17.977  282.498   18.277  144.339   4.7691  146.607   4.7737 -2.268143 6.747813 
1 1 1  -10    9    4 o   59.336   7.1866   47.325   10.909   45.772   15.071   49.035   15.811   57.475   10.425   59.496   10.563 -2.021744 14.84088 
1 1 1  -10    9   11 o  124.553   4.9392  204.681   16.066  204.681   16.066   0.0000   0.0000  124.553   4.9392  ?   ?  0.000000 4.939224 
1 1 1  -10    9   12 o  139.632   3.4518  255.966   12.587  249.788   17.759  262.202   17.843  137.546   4.9441  140.953   4.8472 -3.406540 6.923862 
1 1 1  -10    9   13 o   71.478   3.9940   67.453   7.4256   62.341   10.887   71.899   10.154   68.181   6.1814   73.497   5.3265 -5.316406 8.159768 
1 1 1  -10    9   14 o   48.224   4.9861   31.112   6.1887   31.842   9.4954   30.574   8.1600   47.984   7.8488   47.323   6.7979 0.6614189 10.38339 
1 1 1  -10    9   15 o  132.492   3.5373  231.047   12.239  226.109   17.853  235.426   16.812  130.452   5.2403  133.286   4.8301 -2.833466 7.126737 
1 1 1  -10    9   16 o   64.709   4.4415   55.736   7.4602   40.033   10.867   69.731   10.259   53.590   8.0110   72.068   5.4924 -18.47808 9.712994 
1 1 1  -10    9   17 o   23.450   7.6904   7.3795   5.4376   4.4654   9.0817   9.0080   6.7890   23.601   9.5327   25.823   8.5991 -2.222242 12.83813 
1 1 1  -10    9   18 o   22.439   7.5822   6.7206   5.2778  -4.4448   8.1198   14.889   6.9451   17.310   7.9351   31.911   8.2671 -14.60046 11.45911 
1 1 1  -10    9   19 o   14.814   6.5200  -0.7798   4.8904  -8.5000   7.5547   4.7886   6.4161   14.798   7.0542   21.109   8.1713 -6.311475 10.79501 
1 1 1  -10    9   20 o   31.744   4.8694   13.974   3.9079   7.9449   7.9309   15.907   4.4909   24.565   9.1836   33.754   5.2666 -9.189451 10.58660 
1 1 1  -10    9   21 o   32.120   4.7451   14.373   3.8604   9.0301   7.6706   16.185   4.4675   25.003   9.0860   33.914   5.2108 -8.911646 10.47416 
1 1 1  -10    9   22 o   19.198   5.9511   5.3274   3.2927  -2.1842   6.1190   8.3889   3.9065   15.244   6.9500   23.729   6.2260 -8.485038 9.330874 
1 1 1  -10    9   23 o   30.545   4.5065   13.184   3.4868   6.4081   5.9811   16.672   4.2916   21.168   7.9631   34.159   4.9555 -12.99130 9.379112 
1 1 1  -10    9   24 o   53.481   3.5610   39.248   4.9451   16.598   6.4891   70.621   7.6370   31.665   7.8790   71.236   4.1228 -39.57130 8.892484 
1 1 1  -10    9   25 o   17.776   5.9443   4.7659   3.2435   4.8689   4.8954   4.6853   4.3305   18.484   7.1425   18.030   6.7772 0.4542503 9.846104 
1 1 1  -10    9   26 o   23.014   5.9650   8.4227   3.6146   3.4311   4.9547   14.102   5.2849   16.929   6.9642   29.013   7.0454 -12.08446 9.906415 
1 1 1  -10   10    1 o  102.687   6.6125  140.082   17.639  140.082   17.639   0.0000   0.0000  102.687   6.6125  ?   ?  0.000000 6.612505 
1 1 1  -10   10    2 f   86.726   3.5307   98.594   7.9965   91.795   10.910  106.487   11.754   83.367   5.0349   89.813   5.0318 -6.446426 7.118181 
1 1 1  -10   10    3 o   54.590   4.0027   39.320   5.6667   44.931   7.9440   33.508   8.0857   58.165   5.2875   49.952   6.3411 8.213394 8.256340 
1 1 1  -10   10    4 o   82.020   3.4449   88.193   7.3789   86.524   10.420   89.871   10.451   80.921   4.9544   82.493   4.8729 -1.571617 6.949152 
1 1 1  -10   10    5 o   93.421   3.4076  114.428   8.3137  116.861   11.915  112.121   11.606   94.087   4.8659   92.160   4.8391 1.927391 6.862440 
1 1 1  -10   10    6 o   66.249   3.8523   57.815   6.6361   48.265   9.2193   68.083   9.5598   60.124   5.9497   71.681   5.1410 -11.55714 7.863069 
1 1 1  -10   10    7 o   49.013   4.6245   31.899   5.8493   23.553   8.2615   40.287   8.2829   41.320   7.9445   54.884   5.8699 -13.56365 9.877820 
1 1 1  -10   10    8 o   70.198   3.7015   64.877   6.7617   69.034   10.025   61.406   9.1587   72.103   5.3624   68.016   5.1955 4.087036 7.466438 
1 1 1  -10   10    9 o  113.008   3.4039  167.570   10.046  166.632   14.437  168.451   13.988  112.395   4.9184  113.048   4.7380 -0.6530457 6.829317 
1 1 1  -10   10   10 o   41.173   5.2813   22.762   5.5478   20.206   8.1693   24.950   7.5578   38.034   8.4448   42.724   7.0174 -4.690384 10.97988 
1 1 1  -10   10   11 o   52.206   5.9795   36.639   8.0053   41.221   9.3598   24.153   15.450   55.244   6.6194   41.264   12.907 13.98036 14.50576 
1 1 1  -10   10   12 o  104.424   3.6071  143.367   9.8369  149.585   14.529  138.103   13.367  106.263   5.2355  102.166   5.0098 4.097931 7.246253 
1 1 1  -10   10   13 o   60.393   4.5006   48.460   7.0474   37.689   10.559   57.113   9.4638   52.202   8.0002   65.297   5.6041 -13.09510 9.767741 
1 1 1  -10   10   14 o  137.146   3.5712  247.676   12.790  235.037   18.145  260.160   18.033  132.967   5.2253  140.029   4.9312 -7.061951 7.184733 
1 1 1  -10   10   15 o   72.429   4.2295   69.678   7.9654   58.557   11.810   78.958   10.789   65.393   7.0257   76.713   5.4201 -11.32013 8.873448 
1 1 1  -10   10   16 o   30.658   7.3644   13.379   5.8224   0.2488   9.2963   21.853   7.4687   21.197   9.1631   39.297   7.5519 -18.10033 11.87410 
1 1 1  -10   10   17 o   14.439   6.4759  -1.8461   5.0601   0.1566   8.3096  -3.0265   6.3793   19.887   8.6299   15.715   7.1382 4.172342 11.19951 
1 1 1  -10   10   18 o   57.450   4.5385   44.651   6.7538   48.630   10.280   41.629   8.9582   58.733   6.8298   54.533   6.4128 4.200115 9.368582 
1 1 1  -10   10   19 o   23.952   5.6654   8.2033   3.4882   8.1474   8.5850   8.2143   3.8175   25.035   9.5118   23.869   6.1011 1.165977 11.30032 
1 1 1  -10   10   20 o   67.480   3.3292   60.858   5.8669   40.836   9.3093   74.049   7.5564   53.012   6.8870   74.012   3.9235 -21.00032 7.926141 
1 1 1  -10   10   21 o   19.544   6.0031   5.5446   3.3592   4.2899   6.9307   5.9299   3.8404   20.291   8.2790   20.186   6.4505 0.1047325 10.49523 
1 1 1  -10   10   22 o   56.550   3.4820   43.488   5.1173   23.325   7.5152   60.918   6.9874   38.382   7.7643   66.518   4.0416 -28.13592 8.753170 
1 1 1  -10   10   23 o   41.271   3.9965   23.715   4.2536   6.6071   5.7803   43.920   6.2819   20.983   7.8411   55.978   4.3308 -34.99466 8.957633 
1 1 1  -10   10   24 o   14.950   5.7974   2.6910   3.2340   1.1204   4.8255   3.9716   4.3573   15.141   6.5733   17.281   6.7215 -2.140568 9.401435 
1 1 1  -10   10   25 o   9.9474   4.7170  -3.0242   3.2897  -7.6945   4.7643   1.2314   4.5479   10.354   5.0870   14.724   6.3870 -4.370029 8.165279 
1 1 1  -10   11    1 o   66.011   3.7587   57.363   6.4529   56.899   8.8516   57.889   9.4271   65.498   5.2182   66.009   5.5193 -0.5109787 7.595534 
1 1 1  -10   11    2 o  138.856   3.3527  252.781   12.158  248.775   16.887  257.090   17.517  137.484   4.7034  139.740   4.8001 -2.255753 6.720332 
1 1 1  -10   11    3 o   20.923   6.8698   5.5884   4.3386   1.3156   6.1853   9.7266   6.0872   18.674   7.7409   26.817   8.0487 -8.143509 11.16705 
1 1 1  -10   11    4 f  171.134   3.5201  384.211   15.732  366.454   21.591  404.310   22.971  166.749   4.9580  175.130   5.0225 -8.380310 7.057440 
1 1 1  -10   11    5 o   84.401   3.5699   93.484   7.8686  101.175   11.475   86.659   10.810   87.444   5.0465   80.885   5.1443 6.558708 7.206345 
1 1 1  -10   11    6 o  107.358   3.4211  151.218   9.5917  146.242   13.668  156.046   13.463  105.299   4.9705  108.821   4.7375 -3.522430 6.866562 
1 1 1  -10   11    7 o   26.985   7.1908   10.056   5.1590   13.218   7.7076   7.4905   6.9440   30.945   8.9982   24.836   8.6860 6.108801 12.50658 
1 1 1  -10   11    8 o  181.476   3.6191  432.542   17.152  463.660   25.850  408.064   22.926  187.276   5.2854  175.806   4.9935 11.47020 7.271227 
1 1 1  -10   11    9 o  117.984   3.4826  182.802   10.731  178.522   15.458  186.783   14.907  116.220   5.0930  118.959   4.7986 -2.739090 6.997532 
1 1 1  -10   11   10 o  155.325   3.5532  317.056   14.413  304.022   20.079  330.910   20.701  151.596   5.0717  158.182   5.0113 -6.585831 7.129852 
1 1 1  -10   11   11 o   58.898   4.4957   46.072   6.8628   48.469   10.278   44.144   9.2186   59.829   6.6931   57.190   6.2754 2.638290 9.174924 
1 1 1  -10   11   12 o   61.815   6.2911   51.622   10.014   0.0000   0.0000   51.622   10.014  ?   ?    61.815   6.2911 0.000000 6.291097 
1 1 1  -10   11   13 o   76.798   4.1623   78.174   8.3168   66.571   12.326   87.870   11.268   69.960   6.8341   81.052   5.3536 -11.09235 8.681312 
1 1 1  -10   11   14 f   49.263   5.3070   32.765   6.7197   25.885   10.281   37.896   8.8787   42.237   9.5454   52.572   6.6133 -10.33487 11.61250 
1 1 1  -10   11   15 o   40.580   5.7518   22.599   5.9250   26.543   9.6425   20.207   7.5099   42.764   8.9227   37.575   7.9037 5.188648 11.91982 
1 1 1  -10   11   16 o   23.327   7.7299   7.4468   5.4884   1.6215   8.3097   11.954   7.3096   20.717   8.8031   28.662   8.8639 -7.945183 12.49253 
1 1 1  -10   11   17 o   48.212   5.1899   31.905   6.4315   31.717   9.7927   32.048   8.5287   46.355   8.3985   47.354   7.1167 -0.9984741 11.00831 
1 1 1  -10   11   18 o   23.883   7.4475   8.2880   5.1481   8.9173   8.4099   7.9109   6.5104   25.527   9.4739   23.843   8.4054 1.683479 12.66509 
1 1 1  -10   11   19 o   21.229   6.0912   6.5370   3.5532  -2.9983   7.1989   9.6082   4.0856   16.360   7.4891   25.622   6.1778 -9.262127 9.708356 
1 1 1  -10   11   20 o   38.699   4.4361   20.799   4.4024   20.163   8.1284   21.064   5.2369   35.185   8.8535   38.438   5.3632 -3.253006 10.35124 
1 1 1  -10   11   21 o   54.674   3.4932   40.683   4.9616   34.159   7.7645   45.186   6.4504   47.916   6.3623   56.995   4.3669 -9.078983 7.716752 
1 1 1  -10   11   22 o   69.434   3.3088   65.471   5.9998   44.089   8.4171   87.557   8.5546   54.409   6.0249   79.347   4.1427 -24.93836 7.311734 
1 1 1  -10   11   23 o   11.538   5.1489  -0.5138   3.1562  -0.5864   4.9681  -0.4647   4.0869   14.125   6.3689   13.041   5.8365 1.084160 8.638721 
1 1 1  -10   11   24 o   11.638   5.1753  -0.2641   3.1591  -0.3292   4.6200  -0.2069   4.3295   13.662   6.1525   13.381   5.9966 0.2806053 8.591381 
1 1 1  -10   12    1 o  166.602   3.5478  364.221   15.436  364.451   21.715  363.987   21.946  166.251   5.0015  166.127   5.0585 0.1243286 7.113612 
1 1 1  -10   12    2 o   61.485   4.0625   49.901   6.4863   36.486   8.6654   66.996   9.7818   52.035   6.5199   71.038   5.3111 -19.00348 8.409311 
1 1 1  -10   12    3 o   27.539   6.9591   10.486   5.0070   4.3283   7.1300   16.477   7.0329   22.155   8.6034   34.413   7.9806 -12.25767 11.73492 
1 1 1  -10   12    4 o   33.151   6.4779   15.086   5.4072   17.652   8.0386   12.965   7.3075   35.516   8.7289   30.618   8.7190 4.898252 12.33754 
1 1 1  -10   12    5 o  100.921   3.5065  133.707   9.2417  133.528   13.369  133.871   12.790  100.425   5.1143  100.735   4.8618 -0.3091888 7.056468 
1 1 1  -10   12    6 o   74.743   3.8546   73.630   7.4984   65.105   10.888   81.320   10.342   69.789   6.0334   78.299   5.0851 -8.509521 7.890512 
1 1 1  -10   12    7 o  180.112   3.6899  426.345   17.356  432.850   25.127  420.409   24.002  180.853   5.3201  178.308   5.1544 2.545410 7.407508 
1 1 1  -10   12    8 o   89.758   3.8028  105.976   8.9139   97.274   12.490  115.009   12.725   85.446   5.6290   93.053   5.2581 -7.607307 7.702766 
1 1 1  -10   12    9 o   14.189   6.3588  -2.0505   4.8685  -0.3214   7.9739  -3.0781   6.1472   19.703   8.5019   15.615   7.0583 4.088793 11.05000 
1 1 1  -10   12   10 o   27.975   7.2739   10.940   5.3638   11.212   8.3135   10.747   7.0204   28.905   9.5105   28.000   8.6914 0.9046116 12.88372 
1 1 1  -10   12   11 o   77.194   4.1150   78.909   8.2658   74.563   12.017   82.812   11.388   74.358   6.2461   78.634   5.5816 -4.275993 8.376639 
1 1 1  -10   12   12 o   24.395   8.5514   7.4878   6.7323   11.449   9.2938   3.1144   9.7656   29.308   10.060   23.503   9.7332 5.805813 13.99788 
1 1 1  -10   12   13 o   78.623   4.1995   82.198   8.5915   80.295   13.029   83.661   11.428   76.719   6.5665   78.780   5.5910 -2.061562 8.624274 
1 1 1  -10   12   14 o   54.198   4.7118   39.545   6.6028   38.489   10.166   40.317   8.6838   52.210   7.6859   54.123   6.2592 -1.913639 9.912127 
1 1 1  -10   12   15 o   27.732   7.5907   11.183   5.6577   18.146   9.0126   6.6547   7.2682   34.570   9.6269   23.459   8.7873 11.11147 13.03437 
1 1 1  -10   12   16 o   37.085   6.3116   19.526   5.8937   22.110   9.4819   17.898   7.5237   37.778   9.5931   34.499   8.4239 3.278851 12.76671 
1 1 1  -10   12   17 o   41.530   5.7245   24.257   6.0436   26.602   9.4413   22.629   7.8666   41.539   8.9660   38.820   8.0248 2.719395 12.03268 
1 1 1  -10   12   18 o   53.129   3.7942   38.220   5.2298   17.128   9.1041   48.608   6.3891   32.249   9.8789   59.761   4.1189 -27.51217 10.70323 
1 1 1  -10   12   19 o   33.425   5.0569   15.878   4.2762   0.6655   7.7627   22.506   5.1238   18.553   8.1878   39.910   5.0276 -21.35706 9.608118 
1 1 1  -10   12   20 o   32.974   4.9680   15.582   4.1453  -0.6462   6.3232   27.813   5.4895   16.092   7.2266   44.312   4.8215 -28.22016 8.687375 
1 1 1  -10   12   21 o   28.574   5.1837   11.986   3.7257   4.2331   5.6969   17.780   4.9248   18.709   7.5525   34.607   5.6437 -15.89771 9.428225 
1 1 1  -10   12   22 o   32.101   7.0651   16.836   5.7623   16.836   5.7623   0.0000   0.0000   32.101   7.0651  ?   ?  0.000000 7.065077 
1 1 1  -10   12   23 o   20.412   6.1588   6.7375   3.5572  -0.0358   5.2220   12.601   4.8588   14.511   6.5375   27.464   6.8084 -12.95234 9.438901 
1 1 1  -10   13    1 o  103.766   3.5480  141.368   9.6146  151.562   14.063  132.422   13.174  107.148   5.0259  100.023   5.0599 7.124474 7.131788 
1 1 1  -10   13    2 o   96.478   3.6610  122.268   9.2240  114.366   13.080  130.085   13.010   92.828   5.4190   99.127   5.0422 -6.298447 7.402012 
1 1 1  -10   13    3 o  136.822   3.5263  245.836   12.600  240.887   17.908  250.688   17.731  135.028   5.0784  137.795   4.9273 -2.766830 7.075942 
1 1 1  -10   13    4 o   55.691   4.5512   41.159   6.5613   46.417   9.7578   36.821   8.8645   58.707   6.4721   52.161   6.6594 6.545490 9.286336 
1 1 1  -10   13    5 o  100.625   3.6701  133.097   9.6445  131.001   14.007  134.986   13.299   99.299   5.4220  101.040   5.0400 -1.740402 7.402722 
1 1 1  -10   13    6 o  132.672   3.5884  231.407   12.433  223.868   17.559  238.986   17.607  130.020   5.1713  134.394   5.0165 -4.373825 7.204724 
1 1 1  -10   13    7 o   40.723   5.8536   22.499   6.0463   19.186   8.9840   25.242   8.1746   36.737   9.3427   42.685   7.6124 -5.947716 12.05136 
1 1 1  -10   13    8 o  115.860   3.7240  176.798   11.268  159.128   15.799  195.091   16.075  109.210   5.5578  121.260   5.0762 -12.04964 7.527075 
1 1 1  -10   13    9 o   25.361   8.0660   8.6807   6.0104   5.6880   9.0363   11.055   8.0490   24.692   9.6584   28.596   9.3555 -3.903988 13.44661 
1 1 1  -10   13   10 o   49.407   5.3840   32.922   6.8344   27.697   10.481   36.787   9.0143   43.888   9.4262   51.783   6.8326 -7.894955 11.64206 
1 1 1  -10   13   11 o   25.378   7.9952   8.8468   5.9162  -2.8250   9.3734   16.575   7.6275   19.779   8.8464   33.949   8.5949 -14.16960 12.33417 
1 1 1  -10   13   12 o   87.770   5.3810  103.819   12.274  106.999   14.287   94.857   23.986   88.657   6.2097   79.308   11.952 9.348656 13.46905 
1 1 1  -10   13   13 o   53.052   4.9721   38.145   6.8083   28.151   10.129   46.382   9.1953   43.613   9.1833   58.004   6.1649 -14.39045 11.06071 
1 1 1  -10   13   14 o   61.186   4.7820   50.799   7.5804   37.762   10.906   62.985   10.544   50.644   8.5504   67.435   6.0516 -16.79107 10.47528 
1 1 1  -10   13   15 o   48.292   5.2400   32.204   6.5024   29.629   10.104   34.023   8.4951   44.042   9.0867   48.752   6.8624 -4.709930 11.38688 
1 1 1  -10   13   16 o   16.249   6.9062   0.9691   5.1168   5.2914   7.8857  -2.1742   6.7247   22.203   8.9128   16.278   7.3681 5.925051 11.56402 
1 1 1  -10   13   17 o   53.211   3.8795   38.474   5.3539   20.666   9.4119   46.994   6.5097   35.203   9.8502   58.588   4.2843 -23.38538 10.74154 
1 1 1  -10   13   18 o   30.690   4.9356   13.412   3.8217   18.399   7.5982   11.723   4.4217   33.523   8.6284   28.010   6.2080 5.513090 10.62959 
1 1 1  -10   13   19 o   16.096   5.9553   3.3153   3.3181  -1.3188   5.8080   5.5606   4.0427   15.057   6.8283   19.430   6.6356 -4.373775 9.521441 
1 1 1  -10   13   20 o   17.052   6.0445   4.1037   3.3713   4.1466   5.8281   4.0821   4.1329   18.654   7.5993   17.471   6.6089 1.182253 10.07106 
1 1 1  -10   13   22 o   39.704   8.1088   28.112   8.1235   0.0000   0.0000   28.112   8.1235  ?   ?    39.704   8.1088 0.000000 8.108752 
1 1 1  -10   13   23 o   20.653   6.1922   7.0574   3.6043   4.8810   5.2744   8.9640   4.9367   18.023   7.2700   22.382   7.3271 -4.358892 10.32173 
1 1 1  -10   14    1 o   72.938   3.9973   70.225   7.5850   74.305   11.377   66.961   10.177   74.572   5.8901   70.862   5.5433 3.709747 8.088345 
1 1 1  -10   14    2 o   38.266   6.0988   19.942   5.8902   28.637   9.2195   13.945   7.6565   45.459   8.0611   31.581   8.9010 13.87803 12.00868 
1 1 1  -10   14    3 o   52.862   4.8651   37.254   6.6409   45.537   10.050   30.833   8.8481   57.978   6.7644   47.386   7.3911 10.59210 10.01928 
1 1 1  -10   14    4 o   54.959   4.9064   40.285   6.9679   40.209   10.294   40.350   9.4663   54.176   7.4749   54.487   6.8007 -0.3114281 10.10565 
1 1 1  -10   14    5 o  136.288   3.7123  244.573   13.213  247.408   19.199  242.023   18.211  136.449   5.3878  135.051   5.1636 1.397491 7.462609 
1 1 1  -10   14    6 o   53.536   5.1815   38.413   7.1538   29.981   10.372   46.065   9.8803   46.048   8.9470   58.232   6.6144 -12.18399 11.12647 
1 1 1  -10   14    7 o  111.600   3.7616  164.216   10.963  164.032   15.847  164.385   15.182  110.942   5.4697  111.157   5.2301 -0.2156525 7.567780 
1 1 1  -10   14    8 o   20.172   7.7657   3.9276   5.7702   4.9884   9.4054   3.2874   7.3068   24.400   9.7553   21.229   8.5591 3.170490 12.97784 
1 1 1  -10   14    9 o   61.722   4.8606   51.034   7.7713   48.121   11.572   53.427   10.489   58.816   7.7200   62.549   6.5168 -3.733231 10.10281 
1 1 1  -10   14   10 o   46.071   5.8140   29.024   6.8395   26.055   10.415   31.275   9.0687   42.072   9.6807   47.132   7.6285 -5.059566 12.32520 
1 1 1  -10   14   11 o   38.767   6.6270   21.096   6.4682   16.824   10.152   24.015   8.3919   33.555   10.458   40.758   8.1687 -7.202713 13.26997 
1 1 1  -10   14   12 o   34.317   6.9790   16.910   6.0416   20.379   10.007   14.921   7.5786   36.331   10.154   31.594   8.8385 4.737715 13.46157 
1 1 1  -10   14   13 o   32.705   8.7989   16.260   7.6797   0.0000   0.0000   16.260   7.6797  ?   ?    32.705   8.7989 0.000000 8.798936 
1 1 1  -10   14   14 o   69.035   4.3788   64.692   7.8535   67.574   11.683   62.317   10.607   68.971   6.5657   66.523   6.1763 2.447731 9.014151 
1 1 1  -10   14   15 o   28.440   7.6763   12.331   5.8340   11.150   8.8139   13.252   7.7829   27.051   9.7535   28.947   9.1757 -1.896616 13.39116 
1 1 1  -10   14   16 o   43.379   5.6088   26.893   6.2052   24.827   9.0440   28.730   8.5294   39.100   9.0381   43.191   7.8512 -4.090958 11.97199 
1 1 1  -10   14   17 o   43.313   6.0682   27.584   6.6755   18.040   8.1203   47.478   11.724   32.532   9.1658   54.296   8.5512 -21.76382 12.53539 
1 1 1  -10   14   19 o   25.300   7.4799   10.645   5.2868   0.0000   0.0000   10.645   5.2868  ?   ?    25.300   7.4799 0.000000 7.479855 
1 1 1  -10   14   20 o   15.994   6.0638   3.4603   3.4843   1.8136   5.1383   4.8620   4.7406   15.830   6.8277   18.241   7.0343 -2.411243 9.802947 
1 1 1  -10   14   21 o   16.275   5.9952   3.9010   3.3559  -0.1864   5.0660   7.0971   4.4798   14.143   6.3991   20.413   6.9850 -6.269677 9.473092 
1 1 1  -10   14   22 o   19.323   6.3881   6.2336   3.7491   3.2524   5.4428   8.9252   5.1716   16.679   7.1068   22.090   7.5053 -5.410133 10.33617 
1 1 1  -10   15    1 o   76.238   4.0993   76.897   8.1316   68.600   11.632   84.829   11.372   71.351   6.3073   79.680   5.4989 -8.328857 8.367736 
1 1 1  -10   15    2 o   27.721   7.7866   10.726   5.8697   15.828   9.2539   7.2919   7.5925   33.426   9.8994   24.899   9.0409 8.527704 13.40654 
1 1 1  -10   15    3 o   55.391   5.1355   41.093   7.3443   35.490   10.868   45.803   9.9634   50.315   8.5789   58.018   6.6990 -7.702633 10.88458 
1 1 1  -10   15    4 f   58.137   4.8710   45.159   7.3273   49.831   11.019   41.456   9.8107   60.346   7.1298   55.027   6.9842 5.318203 9.980630 
1 1 1  -10   15    5 o   23.156   8.1885   6.5943   6.1835   6.9145   9.4489   6.3545   8.1777   25.815   9.9377   24.431   9.2832 1.383886 13.59911 
1 1 1  -10   15    6 o   21.998   7.9838   5.6928   5.9198   8.2545   9.2413   3.9101   7.7092   26.603   9.9197   22.057   8.8271 4.546595 13.27851 
1 1 1  -10   15    7 o   87.756   4.1279  102.085   9.4602   84.406   13.764  117.915   13.024   78.554   6.7756   93.703   5.3445 -15.14857 8.629752 
1 1 1  -10   15    8 o   69.938   4.6813   65.545   8.5008   59.335   12.824   70.412   11.353   65.139   7.6868   71.871   6.1068 -6.732140 9.817346 
1 1 1  -10   15    9 o   21.230   8.0035   5.0404   6.0484   10.130   9.6175   1.7105   7.7794   27.812   10.164   20.306   8.5670 7.505510 13.29266 
1 1 1  -10   15   10 o   78.609   4.3343   83.005   8.8635   78.765   12.937   86.755   12.168   75.164   6.6598   79.437   5.9076 -4.272324 8.902365 
1 1 1  -10   15   11 o   30.989   7.8005   14.244   6.3083   18.464   9.3760   10.754   8.5270   34.402   9.9017   27.363   9.6222 7.039101 13.80689 
1 1 1  -10   15   12 o   26.002   7.9234   10.042   5.8665   17.613   9.8974   5.9419   7.2839   33.135   10.325   22.459   8.7029 10.67559 13.50389 
1 1 1  -10   15   13 o   44.027   7.1293   28.444   7.9169   19.299   14.036   32.710   9.5875   33.412   12.268   46.496   8.1952 -13.08422 14.75351 
1 1 1  -10   15   16 o   21.990   6.0976   7.3343   3.6239   16.513   6.8986   3.8361   4.2588   31.568   8.2693   17.489   6.6863 14.07888 10.63431 
1 1 1  -10   15   17 o   21.670   6.1476   7.2547   3.6399   2.6969   5.8667   10.107   4.6412   17.558   7.4254   25.160   6.8702 -7.601782 10.11617 
1 1 1  -10   15   18 o   33.534   4.9218   16.455   4.1820   5.2334   5.8067   28.547   6.0278   19.297   7.6813   43.880   5.3723 -24.58348 9.373631 
1 1 1  -10   15   19 o   30.524   5.0069   13.942   3.8528   5.9915   5.0650   24.859   5.9353   19.362   7.3181   40.066   5.8445 -20.70379 9.365547 
1 1 1  -10   15   20 o   22.506   6.2558   8.4157   3.8094  -0.0155   5.1763   18.377   5.6264   14.292   6.4673   33.138   6.7312 -18.84533 9.334619 
1 1 1  -10   16    1 f  133.375   3.8220  234.884   13.312  231.442   19.259  238.034   18.422  131.557   5.6056  133.594   5.2804 -2.037903 7.700965 
1 1 1  -10   16    2 o   69.038   4.5979   63.559   8.2423   60.656   12.162   66.025   11.209   66.484   7.1150   69.782   6.2160 -3.297874 9.447828 
1 1 1  -10   16    3 o   40.876   6.3879   23.047   6.5958   18.763   10.402   25.928   8.5301   35.792   10.466   42.856   7.9132 -7.064045 13.12107 
1 1 1  -10   16    4 o   83.750   4.2410   93.306   9.2455   79.618   13.186  106.545   12.968   76.300   6.6847   88.908   5.6138 -12.60780 8.729287 
1 1 1  -10   16    5 o   66.550   4.6059   59.310   7.9557   56.596   11.462   61.833   11.051   63.990   6.9717   67.210   6.3725 -3.220505 9.445298 
1 1 1  -10   16    6 o   63.780   5.0086   54.894   8.2754   62.924   12.927   49.319   10.772   67.019   7.5153   59.488   7.0724 7.531605 10.31985 
1 1 1  -10   16    7 o   26.024   8.1597   9.6474   6.1702   11.515   9.9413   8.4772   7.8693   28.893   10.365   25.489   9.2121 3.403915 13.86703 
1 1 1  -10   16    8 o   23.998   8.0137   8.0243   5.8949   1.5834   8.4343   14.175   8.2424   20.661   8.8261   30.689   9.3996 -10.02814 12.89390 
1 1 1  -10   16    9 o   43.927   6.3824   27.302   7.1074   35.035   10.812   21.418   9.4312   48.260   8.9073   37.099   9.6448 11.16066 13.12869 
1 1 1  -10   16   10 o   15.898   7.8105 -18.8808   11.232 -16.0441   14.136 -23.7390   18.499   19.191   9.2767   20.870   10.206 -1.679768 13.79170 
1 1 1  -10   16   13 o   35.931   9.5335   21.814   9.0935   21.814   9.0935   0.0000   0.0000   35.931   9.5335  ?   ?  0.000000 9.533541 
1 1 1  -10   16   14 o   15.315   6.4349   1.4864   4.3603   2.0107   6.3679   1.0236   5.9830   17.845   7.6472   16.794   7.3053 1.050198 10.57576 
1 1 1  -10   16   15 o   43.768   4.0647   26.698   4.5929   11.711   6.9183   38.510   6.1416   26.090   8.6803   52.223   4.5487 -26.13289 9.799866 
1 1 1  -10   16   16 o   16.471   5.8424   3.8202   3.1500   8.0818   5.7943   2.0323   3.7531   22.183   7.9178   14.839   6.0777 7.344372 9.981493 
1 1 1  -10   16   17 f   17.045   6.1767   4.2337   3.5413   2.3448   5.2324   5.8303   4.8104   16.362   6.9697   19.343   7.1679 -2.981400 9.997787 
1 1 1  -10   16   18 o   31.294   5.1758   14.875   4.0821   4.1010   5.6459   26.676   5.9090   17.687   7.3689   41.614   5.5776 -23.92723 9.241791 
1 1 1  -10   16   19 o   37.748   4.5829   21.156   4.4252   7.4537   5.9535   38.072   6.6150   20.296   7.8671   49.999   5.1392 -29.70380 9.396933 
1 1 1  -10   17    1 o   73.544   4.5918   72.419   8.7750   75.464   13.161   69.983   11.774   73.959   6.8934   71.480   6.3742 2.479141 9.388774 
1 1 1  -10   17    2 o   23.549   8.2245   7.2117   6.2246   15.186   10.203   2.4848   7.8558   32.226   10.533   20.949   8.7071 11.27696 13.66591 
1 1 1  -10   17    3 f   24.617   8.1946   8.3159   6.1656   10.683   9.8453   6.7887   7.9084   28.310   10.293   24.148   9.1401 4.162750 13.76533 
1 1 1  -10   17    4 o   23.615   8.0775   7.5364   5.9906   10.303   9.9595   5.9682   7.4987   27.895   10.318   23.074   8.8603 4.820757 13.60046 
1 1 1  -10   17    5 o   32.252   7.6610   15.251   6.3569   10.078   9.6749   19.181   8.4326   27.402   10.163   35.623   9.0472 -8.220627 13.60665 
1 1 1  -10   17    9 o   16.025   6.9970   0.0026   5.5335   6.9247   8.6158  -4.8572   7.2192   23.726   9.3843   15.541   7.2480 8.185468 11.85742 
1 1 1  -10   17   10 o   22.530   7.7188   7.4056   5.4705   10.377   8.1129   4.9280   7.4079   26.015   9.3601   21.276   8.6040 4.738398 12.71383 
1 1 1  -10   17   11 o   22.372   7.7384   7.4612   5.5042   11.439   8.1996   4.1982   7.4261   26.554   9.4252   20.485   8.4859 6.069334 12.68251 
1 1 1  -10   17   12 o   28.582   7.0480   12.739   5.2277   5.5420   7.3478   20.117   7.4392   21.113   8.5581   35.146   8.2470 -14.03299 11.88506 
1 1 1  -10   17   13 o   15.625   6.3963   2.2200   4.1541   3.7507   6.0234   0.8315   5.7367   18.622   7.6718   16.229   7.1041 2.392914 10.45583 
1 1 1  -10   17   14 o   12.687   5.7049  -0.7984   3.9550   1.2937   5.8576  -2.5511   5.3616   16.457   7.1918   13.601   6.3106 2.855404 9.567964 
1 1 1  -10   17   15 o   43.515   4.0723   26.754   4.5740   13.928   6.4097   40.062   6.5290   27.972   8.2265   52.557   4.8102 -24.58554 9.529572 
1 1 1  -10   17   16 o   16.521   6.0396   4.0036   3.3965   1.4990   4.9867   6.1709   4.6388   15.303   6.6630   19.449   7.0661 -4.145713 9.712132 
1 1 1  -10   17   17 o   37.759   4.5281   21.063   4.3761   4.6956   5.5922   46.920   7.0288   17.912   7.3872   56.030   4.8514 -38.11811 8.837804 
1 1 1  -10   17   18 o   19.190   6.2418   6.1931   3.5847  -1.7614   5.2264   13.260   4.9261   13.205   6.1614   27.551   6.8700 -14.34647 9.228223 
1 1 1  -10   18    4 o   34.462   7.3835   17.541   6.4449   22.632   10.873   14.783   8.0024   37.258   10.644   30.875   9.2199 6.383146 14.08205 
1 1 1  -10   18    5 o   34.572   7.6567   17.909   6.7307   31.470   10.574   8.6720   8.7268   44.903   9.3224   25.300   9.5955 19.60279 13.37831 
1 1 1  -10   18    6 o   35.239   7.3804   18.556   6.5743   22.956   9.9032   15.089   8.7907   37.520   9.9460   30.651   9.7555 6.868437 13.93169 
1 1 1  -10   18    7 o   19.106   7.4740   4.0675   5.4115   2.8275   8.2329   5.0108   7.1807   20.546   8.7471   21.255   8.5146 -0.7089119 12.20698 
1 1 1  -10   18    8 o   22.537   7.6338   7.5206   5.3500   11.467   8.0873   4.4497   7.1341   26.810   9.3740   20.612   8.4036 6.198723 12.58937 
1 1 1  -10   18    9 o   29.258   7.2378   13.306   5.4998   12.485   8.6142   13.872   7.1457   27.271   9.6626   28.969   8.7263 -1.698378 13.01982 
1 1 1  -10   18   10 o   15.719   6.6891   1.3556   4.8106  -0.3820   7.1397   2.8003   6.5103   17.095   7.6778   18.484   7.8197 -1.389027 10.95888 
1 1 1  -10   18   11 o   21.619   6.9060   7.3009   4.4023   3.8583   6.2944   10.597   6.1593   18.868   7.8140   25.163   8.1816 -6.295197 11.31360 
1 1 1  -10   18   12 o   15.176   6.2775   2.0248   4.0553   3.6451   5.6500   0.3031   5.8242   18.012   7.4263   15.774   7.0200 2.237413 10.21918 
1 1 1  -10   18   13 o   8.5764   4.2648  -8.2025   3.7302  -6.9295   5.1268  -9.6345   5.4373   11.249   5.4724   10.790   5.3266 0.4587183 7.636753 
1 1 1  -10   18   14 o   21.264   7.6208   7.7808   5.3729   0.0000   0.0000   7.7808   5.3729  ?   ?    21.264   7.6208 0.000000 7.620771 
1 1 1  -10   18   15 o   20.789   6.0171   7.0764   3.4536   8.5053   5.2007   5.9492   4.6192   21.710   7.5213   18.946   7.0233 2.764790 10.29059 
1 1 1  -10   18   16 o   13.885   5.8469   1.8103   3.6124   2.2328   5.2203   1.4222   5.0038   15.624   6.8097   14.881   6.5701 0.7438498 9.462465 
1 1 1  -10   19    1 o   57.963   4.9526   46.307   7.4248   52.847   11.156   41.106   9.9479   60.241   7.2361   52.939   7.3975 7.301662 10.34818 
1 1 1  -10   19    2 o   26.230   7.6819   10.392   5.5996   11.704   9.3504   9.6590   6.9921   27.693   10.037   25.453   8.7265 2.239405 13.29976 
1 1 1  -10   19    3 o   14.302   6.4226  -1.3976   4.9938   1.6863   8.3418  -3.1201   6.2344   20.007   8.6642   15.052   6.9193 4.955035 11.08805 
1 1 1  -10   19    4 o   18.093   7.3156   3.0622   5.3544   10.704   8.4100  -2.1471   6.9435   26.345   9.5230   16.372   7.4406 9.973349 12.08513 
1 1 1  -10   19    5 o   21.858   7.5862   6.9560   5.2919   7.6442   8.0379   6.4295   7.0307   23.533   9.1357   22.088   8.5527 1.445011 12.51441 
1 1 1  -10   19    6 o   55.494   4.7569   43.070   6.8272   33.120   9.5939   53.278   9.7175   45.641   8.3570   60.361   6.2554 -14.72000 10.43881 
1 1 1  -10   19    7 o   42.821   5.7048   26.703   6.2209   31.931   9.1730   22.252   8.4648   44.648   8.1681   36.335   8.9738 8.313202 12.13459 
1 1 1  -10   19    8 o   12.762   5.8766  -2.2136   4.5228  -3.3504   6.6156  -1.2159   6.1974   14.945   6.9595   15.538   7.0493 -0.5929003 9.905860 
1 1 1  -10   19    9 f   10.833   5.1641  -4.2104   4.0482  -3.6685   5.8693  -4.7020   5.5909   13.772   6.4595   12.940   6.1399 0.8324890 8.911981 
1 1 1  -10   19   10 o   13.448   5.9030   0.1935   3.9854  -1.8731   5.5432   2.4049   5.7342   14.142   6.5097   17.051   7.2804 -2.908800 9.766330 
1 1 1  -10   19   11 o   10.193   4.8730  -3.9109   3.6579  -3.9631   4.8299  -3.8406   5.6017   12.038   5.7104   13.132   6.2058 -1.094130 8.433355 
1 1 1  -10   19   12 o   23.462   6.6829   9.1780   4.2925   7.8497   5.7639   10.832   6.4318   21.260   7.8525   24.080   8.3630 -2.819866 11.47180 
1 1 1  -10   19   13 o   18.294   6.3500   5.4324   3.7078   5.9170   5.5447   5.0404   4.9869   19.014   7.5258   18.060   7.1406 0.9541855 10.37430 
1 1 1  -10   19   14 o   16.371   6.5367   3.8764   4.2169  -2.0154   6.0054   9.6072   5.9228   13.873   6.5155   22.149   7.9939 -8.276079 10.31283 
1 1 1  -10   19   15 o   15.107   6.2456   2.8445   4.0111   1.3298   5.6213   4.4158   5.7252   15.171   6.8134   17.331   7.3326 -2.159708 10.00947 
1 1 1  -10   20    1 o   33.129   6.6372   16.455   5.5422   30.101   9.3767   9.1287   6.8707   43.427   8.5723   24.347   8.6292 19.08006 12.16338 
1 1 1  -10   20    2 o   15.272   6.5805   0.7258   4.7632   0.2838   8.1195   0.9578   5.8816   18.555   8.2708   16.760   7.2666 1.795212 11.00949 
1 1 1  -10   20    3 f   12.154   5.7464  -4.3338   4.8136  -6.3112   7.3707  -2.8632   6.3562   14.736   7.0088   15.012   6.9319 -0.2761879 9.857700 
1 1 1  -10   20    4 o   31.918   6.8082   15.717   5.5018   15.361   7.9679   16.041   7.6061   29.667   9.2676   30.571   8.9529 -0.9044285 12.88581 
1 1 1  -10   20    5 o   13.648   6.0621  -0.3897   4.3225   2.3916   6.7359  -2.3368   5.6360   18.214   7.8369   14.223   6.5535 3.990921 10.21590 
1 1 1  -10   20    6 o   25.785   6.6584   10.496   4.5148   9.0899   6.4655   11.834   6.3073   23.399   8.3626   26.320   8.2494 -2.920908 11.74670 
1 1 1  -10   20    7 o   15.230   6.2905   2.0967   4.0634   2.8532   6.0188   1.4632   5.5080   17.638   7.4933   16.196   7.0272 1.441870 10.27282 
1 1 1  -10   20    8 o   16.864   6.5009   3.7767   4.0479   2.5667   5.6077   5.0930   5.8489   16.963   7.2202   19.149   7.6798 -2.186371 10.54090 
1 1 1  -10   20    9 o   18.909   6.7327   5.6073   4.1870   7.9421   5.7984   3.0636   6.0524   21.541   7.8888   17.456   7.4674 4.085196 10.86255 
1 1 1  -10   20   10 o   15.175   6.2795   2.4473   4.0601  -1.8901   5.5159   7.5757   5.9979   13.727   6.3798   20.811   7.9401 -7.083924 10.18561 
1 1 1  -10   20   11 o   22.519   6.6630   8.7254   4.1937   5.7186   5.7646   12.106   6.1122   18.797   7.5940   24.983   8.1516 -6.186106 11.14076 
1 1 1  -10   20   12 o   20.543   6.6782   7.4186   4.1038   6.3212   5.8631   8.4726   5.7459   19.015   7.6667   21.004   7.8238 -1.989244 10.95404 
1 1 1  -10   20   13 o   13.077   5.7659   0.7448   3.8411  -2.0388   5.7882   2.9351   5.1346   13.508   6.3604   15.886   6.8385 -2.377742 9.339170 
1 1 1  -10   21    1 o   14.885   6.3192   1.2950   4.2753   2.9062   6.8160   0.2500   5.4894   18.541   7.9278   15.532   6.8685 3.008675 10.48931 
1 1 1  -10   21    2 f   16.724   6.6593   3.2201   4.3656  -1.8780   6.7439   6.8976   5.7277   15.628   7.1887   21.129   7.8231 -5.501842 10.62439 
1 1 1  -10   21    3 o   15.276   6.4747   1.6286   4.4763  -3.9610   6.3717   7.0755   6.2899   14.162   6.6699   21.272   8.1275 -7.110445 10.51393 
1 1 1  -10   21    4 o   15.184   6.3225   1.9958   4.1526   0.5610   5.8839   3.4197   5.8615   15.902   7.0676   17.866   7.4815 -1.964207 10.29190 
1 1 1  -10   21    5 f   20.470   7.9067   6.5851   5.9970   6.5851   5.9970   0.0000   0.0000   20.470   7.9067  ?   ?  0.000000 7.906672 
1 1 1  -10   21    6 f   20.308   6.5801   6.6884   3.9858   4.8766   5.4185   8.8246   5.8836   18.516   7.4039   22.407   7.9807 -3.891054 10.88621 
1 1 1  -10   21    7 o   13.247   5.8551   0.2817   3.9843  -1.2825   5.5142   1.9904   5.7635   14.071   6.4830   16.285   7.1248 -2.213507 9.632833 
1 1 1  -10   21    8 f   12.086   5.5147  -0.9366   3.8629   0.5025   5.2829  -2.5901   5.6627   14.701   6.6035   13.424   6.3116 1.277411 9.134702 
1 1 1  -10   21    9 o   9.9547   4.8254  -4.7667   3.8913  -6.8596   5.3626  -2.4393   5.6553   11.242   5.4969   13.345   6.2847 -2.102857 8.349465 
1 1 1  -10   21   10 o   27.584   6.3516   12.936   4.4809   9.6581   6.0304   16.976   6.6954   21.910   8.0418   28.961   8.3766 -7.051023 11.61200 
1 1 1  -10   21   11 o   18.838   6.5335   6.2355   3.9249   3.6902   5.5814   8.7256   5.5205   16.592   7.1363   21.014   7.6971 -4.421778 10.49630 
1 1 1  -10   22    1 o   12.805   5.7310  -0.4060   3.9412  -5.0984   5.5297   4.4389   5.6188   12.457   5.9649   18.316   7.4617 -5.859008 9.552856 
1 1 1  -10   22    2 o   15.268   6.3773   2.2147   4.2437   2.7031   5.9302   1.7022   6.0754   17.061   7.3469   16.503   7.2652 0.5578785 10.33250 
1 1 1  -10   22    3 o   12.459   5.6049  -0.4877   3.8227  -8.4125   4.9242   11.532   6.0643   10.317   5.0887   24.948   8.1186 -14.63106 9.581586 
1 1 1  -10   22    4 o   22.970   6.5518   8.8878   4.1228   10.645   5.7450   7.0214   5.9200   23.915   7.9078   20.164   7.8369 3.750624 11.13328 
1 1 1  -10   22    5 o   16.669   6.3645   4.1665   3.8555   9.3077   5.4770  -0.8835   5.4282   22.335   7.7196   13.983   6.4387 8.351991 10.05235 
1 1 1  -10   22    6 o   13.245   5.8410   0.6753   3.9431   0.7105   5.4519   0.6366   5.7097   14.789   6.6696   14.964   6.7800 -0.1754875 9.510566 
1 1 1  -10   22    7 o   10.585   5.0045  -2.5943   3.6501  -3.0623   4.9407  -2.0319   5.4159   12.137   5.7628   13.165   6.1844 -1.028242 8.453195 
1 1 1  -10   22    8 o   11.394   5.3248  -1.8341   3.9270   2.4806   5.4339  -6.5514   5.6817   15.693   6.8906   11.595   5.6671 4.097404 8.921641 
1 1 1  -10   23    1 o   13.496   5.8691   1.0456   3.8597   0.9316   5.1917   1.1864   5.7709   14.763   6.5947   15.413   6.9140 -0.6497898 9.554746 
1 1 1  -10   23    2 o   12.863   5.6986   0.4337   3.7957   0.2953   5.4402   0.5650   5.2984   14.506   6.5902   14.539   6.5643 -0.3338909E-01 9.301647 
1 1 1  -10   23    3 o   15.539   6.4468   3.0742   4.2952   5.5063   6.0602   0.6193   6.0885   18.298   7.6300   15.153   6.9179 3.145444 10.29924 
1 1 1  -10   23    4 o   9.8551   4.7621  -4.1985   3.7158  -5.1676   4.8660  -2.8431   5.7549   11.114   5.3894   13.108   6.2224 -1.993524 8.231856 
1 1 1  -10   23    5 f   17.474   6.4034   5.1745   3.8212   5.3206   5.0463   4.9781   5.8504   17.716   7.1234   17.600   7.4275 0.1157665 10.29127 
1 1 1   -9  -24    1 f   18.046   6.6684   4.6979   4.1575   6.9740   6.2391   2.8800   5.5757   21.048   8.0821   17.256   7.2651 3.791964 10.86747 
1 1 1   -9  -24    2 o   34.798   5.3777   17.966   4.7294   23.314   7.0693   13.633   6.3631   37.822   7.4222   27.996   8.1859 9.825724 11.04977 
1 1 1   -9  -24    3 o   39.053   4.9521   22.148   4.9371   9.9513   6.6313   37.319   7.3954   23.993   8.4804   49.957   5.7750 -25.96395 10.25996 
1 1 1   -9  -24    4 o   18.954   6.6973   5.3854   4.1356   0.1120   6.1040   9.8600   5.6228   15.952   7.1365   24.203   7.8126 -8.250712 10.58145 
1 1 1   -9  -24    5 o   23.103   6.5804   8.4676   4.1619   9.2728   5.8085   7.6180   5.9664   23.517   7.9542   21.779   7.9983 1.737568 11.28012 
1 1 1   -9  -24    6 o   39.340   4.6725   22.184   4.7065   18.556   6.3773   26.522   6.9748   33.743   7.4374   41.267   6.7018 -7.524300 10.01145 
1 1 1   -9  -24    7 o   18.783   6.5221   5.2685   3.9117   0.6133   5.3180   10.756   5.7740   15.476   6.8056   25.240   7.8900 -9.763957 10.41966 
1 1 1   -9  -24    9 o   12.738   5.6246  -0.1834   3.6684   4.9580   5.6562  -3.9162   4.8195   19.207   7.6015   12.181   5.7564 7.026195 9.535147 
1 1 1   -9  -24   10 o   11.529   5.3127  -1.9198   3.7054  -6.6908   4.8717   4.6286   5.7074   11.057   5.3687   18.944   7.5902 -7.886792 9.297019 
1 1 1   -9  -24   11 o   27.535   6.2327   11.756   4.3774   13.105   6.0758   10.300   6.3121   27.770   7.9644   24.522   8.2918 3.248489 11.49723 
1 1 1   -9  -24   12 o   23.221   6.5014   8.5253   4.0989   10.126   5.4519   6.4447   6.2163   24.615   7.6623   20.732   8.0381 3.883036 11.10503 
1 1 1   -9  -23    1 o   14.804   6.2158   1.4763   4.0637  -1.7954   5.9949   4.2576   5.5273   14.926   6.8333   18.677   7.4744 -3.750745 10.12725 
1 1 1   -9  -23    2 o   30.873   5.7633   14.195   4.4758   9.7044   6.3126   18.736   6.3471   24.276   8.2918   34.389   7.2934 -10.11348 11.04301 
1 1 1   -9  -23    3 f   17.374   6.3673   4.0551   3.7785   3.6344   5.5949   4.4078   5.1233   18.298   7.4491   18.659   7.2797 -0.3605728 10.41550 
1 1 1   -9  -23    4 o   13.093   5.7187   0.0280   3.6990  -6.5919   5.2652   6.4798   5.1979   11.804   5.6951   20.874   7.4941 -9.070069 9.412575 
1 1 1   -9  -23    5 o   42.185   4.5301   25.015   4.9126   27.031   7.1091   23.172   6.7963   42.242   6.6654   38.824   6.9588 3.417778 9.635980 
1 1 1   -9  -23    7 o   11.920   5.3245  -0.7800   3.3838   1.2548   4.8817  -2.6619   4.6947   15.724   6.7159   12.818   5.9325 2.905718 8.960871 
1 1 1   -9  -23    8 o   36.195   4.9000   18.687   4.5126   18.650   6.3613   18.724   6.4025   34.498   7.2892   34.540   7.3251 -0.4227448E-01 10.33388 
1 1 1   -9  -23    9 o   23.833   6.3016   8.6794   3.9820   8.7862   5.8191   8.5853   5.4607   23.498   7.9614   23.291   7.7100 0.2071838 11.08278 
1 1 1   -9  -23   10 o   13.099   5.5326   0.8037   3.2501   5.7527   4.8357  -3.2739   4.3894   19.938   7.2190   11.972   5.6057 7.965895 9.139895 
1 1 1   -9  -23   11 o   26.557   6.9361   11.097   4.8629   13.330   5.6612   4.8141   9.4982   28.794   7.4661   21.557   9.2904 7.236904 11.91865 
1 1 1   -9  -23   12 o   10.582   5.0009  -3.3960   3.6380  -2.1507   4.9098  -4.9123   5.4175   13.359   6.1410   12.687   6.0269 0.6725502 8.604378 
1 1 1   -9  -23   13 o   17.444   6.2414   4.2479   3.6025   4.8203   4.8644   3.5527   5.3610   18.812   7.1569   17.939   7.2961 0.8724651 10.22031 
1 1 1   -9  -23   14 o   38.315   4.4582   20.784   4.3774   24.213   6.1309   17.217   6.2521   40.185   6.0280   32.620   7.4965 7.565254 9.619486 
1 1 1   -9  -23   15 o   28.020   5.4313   11.656   3.8309   17.164   5.4237   6.1716   5.4117   33.390   6.4534   20.378   7.5924 13.01247 9.964490 
1 1 1   -9  -23   16 o   20.071   6.1863   6.1718   3.5638   9.2471   4.8108   2.4315   5.3054   23.931   7.1491   16.864   7.0927 7.067112 10.07058 
1 1 1   -9  -22    1 f   53.808   3.8737   39.547   5.4069   32.031   7.9480   46.021   7.3770   46.389   6.7593   57.265   4.9824 -10.87603 8.397149 
1 1 1   -9  -22    2 o   20.858   6.1557   6.4228   3.5835   0.1940   5.2478   11.865   4.9052   15.575   6.8067   27.967   6.7853 -12.39227 9.611016 
1 1 1   -9  -22    3 o   42.101   4.1476   24.392   4.5009   12.891   6.2969   36.407   6.4359   28.524   8.0837   51.030   4.8892 -22.50665 9.447233 
1 1 1   -9  -22    5 o   24.177   5.6779   8.5489   3.5238   10.342   5.6890   7.4326   4.4885   25.822   7.7880   22.322   6.9530 3.499489 10.44016 
1 1 1   -9  -22    6 o   16.894   5.9209   3.7791   3.2274  -0.1724   5.0953   6.4266   4.1707   15.173   6.6672   20.964   6.7246 -5.790123 9.469522 
1 1 1   -9  -22    7 o   31.375   4.9369   13.910   3.9115   14.879   6.1698   13.258   5.0577   30.980   7.6673   29.748   6.6745 1.232283 10.16544 
1 1 1   -9  -22    8 o   34.950   4.4574   16.981   3.9758   20.894   6.3465   14.453   5.1007   37.505   6.7268   31.197   6.4728 6.307915 9.335289 
1 1 1   -9  -22    9 o   35.011   4.3031   16.977   3.8516   16.794   6.1040   17.098   4.9647   33.204   7.2431   34.419   5.7243 -1.215332 9.232009 
1 1 1   -9  -22   10 o   38.186   4.0028   20.020   3.9324   18.645   5.9743   21.071   5.2235   35.354   6.7163   38.485   5.3413 -3.130951 8.581230 
1 1 1   -9  -22   11 o   28.632   4.9290   11.651   3.5526   9.8243   5.2367   13.208   4.8357   25.234   7.4398   29.771   6.4093 -4.537655 9.819812 
1 1 1   -9  -22   12 o   34.916   4.2633   16.921   3.8067   21.201   5.7226   13.523   5.0984   38.168   5.9339   29.918   6.6929 8.250069 8.944655 
1 1 1   -9  -22   13 o   19.737   6.0544   5.7231   3.4181   8.3426   4.4933   2.1251   5.2661   23.368   6.8920   16.989   7.1008 6.378311 9.895537 
1 1 1   -9  -22   14 o   41.437   4.0245   23.710   4.3001   24.732   5.7751   22.437   6.4421   41.416   5.4735   38.611   6.6276 2.805313 8.595583 
1 1 1   -9  -22   15 o   26.986   5.6066   10.765   3.8221   19.402   5.2101   0.7000   5.6242   36.418   5.6622   16.167   7.0567 20.25033 9.047476 
1 1 1   -9  -22   16 o   20.464   6.1992   6.3288   3.5988   7.1489   4.6786   5.1406   5.6317   21.540   7.1369   19.677   7.6447 1.863043 10.45836 
1 1 1   -9  -22   17 o   14.658   5.9022   2.0342   3.4696   2.1246   4.6378   1.9194   5.2287   16.064   6.6846   16.503   6.9963 -0.4386196 9.676379 
1 1 1   -9  -21    1 o   62.353   3.5555   52.317   5.7656   54.527   8.6428   50.546   7.7395   62.522   5.3447   60.460   4.9450 2.061440 7.281379 
1 1 1   -9  -21    3 f   24.277   5.4120   8.4378   3.3437   14.669   5.6829   5.1385   4.1352   31.423   7.0932   19.476   6.7090 11.94715 9.763455 
1 1 1   -9  -21    4 f   18.655   5.7625   4.8870   3.0903  -2.3697   4.9634   9.4810   3.9491   13.724   6.2579   25.573   6.0142 -11.84904 8.679398 
1 1 1   -9  -21    5 o   38.300   4.3077   20.073   4.2339   15.641   6.5073   23.326   5.5753   32.155   7.8237   40.840   5.3566 -8.684490 9.481744 
1 1 1   -9  -21    6 o   58.513   3.4841   45.919   5.2999   43.890   8.0496   47.471   7.0416   56.072   5.5708   58.922   4.6130 -2.849911 7.232836 
1 1 1   -9  -21    7 o   17.082   5.7642   3.8839   3.0503   5.3911   5.0272   3.0058   3.8374   20.349   7.3616   16.641   6.3506 3.707361 9.722329 
1 1 1   -9  -21    8 o   24.152   5.4177   8.3418   3.3330   9.4954   5.2557   7.5658   4.3106   25.259   7.4550   22.783   6.7585 2.475859 10.06250 
1 1 1   -9  -21    9 o   17.816   5.5925   4.4131   2.8976   4.3411   4.4930   4.4643   3.7913   18.769   6.9329   18.397   6.4190 0.3726654 9.448219 
1 1 1   -9  -21   10 o   46.500   3.6793   29.188   4.4315   31.471   6.9397   27.616   5.7585   47.234   5.7442   44.598   5.0322 2.635826 7.636623 
1 1 1   -9  -21   11 f   23.032   5.4635   7.6374   3.2366   3.9666   4.7460   10.829   4.4252   18.516   7.0633   27.163   6.3517 -8.647095 9.499192 
1 1 1   -9  -21   12 o   40.889   3.6900   22.656   3.8978   27.982   6.0417   18.859   5.1014   44.676   5.2805   36.457   5.5319 8.218624 7.647573 
1 1 1   -9  -21   13 o   38.838   3.8035   20.532   3.8082   19.022   5.7025   21.748   5.1164   36.165   6.2647   39.372   5.0956 -3.206257 8.075374 
1 1 1   -9  -21   14 o   30.327   4.8874   12.970   3.7393   10.059   4.7477   17.724   6.0683   25.818   6.9065   34.381   6.9966 -8.562744 9.831181 
1 1 1   -9  -21   15 o   22.875   5.7933   7.6817   3.4646   10.435   4.5143   3.7357   5.4043   26.378   6.5761   18.672   7.4173 7.706268 9.912708 
1 1 1   -9  -21   17 o   41.847   3.8235   24.018   4.1323   29.764   5.7402   17.838   5.9534   45.975   4.8543   34.219   6.9003 11.75650 8.436693 
1 1 1   -9  -21   18 o   15.151   5.6974   2.7441   3.0612   0.5112   3.8130   6.7926   5.1343   13.716   5.8988   21.289   7.4676 -7.573261 9.516322 
1 1 1   -9  -21   19 o   17.674   5.7676   4.5230   3.0599   6.4001   4.0545   2.0393   4.6638   20.539   6.6346   16.071   6.6967 4.468508 9.426779 
1 1 1   -9  -21   20 o   23.372   6.8149   8.5718   4.4156   8.5718   4.4156   0.0000   0.0000   23.372   6.8149  ?   ?  0.000000 6.814872 
1 1 1   -9  -20    1 o   45.699   3.7917   28.075   4.4842   28.129   6.9086   28.035   5.8947   44.780   6.0635   45.160   5.0868 -0.3795929 7.914690 
1 1 1   -9  -20    2 o   46.543   3.8357   29.111   4.6207   21.304   6.7157   36.128   6.3674   38.519   6.9311   51.497   4.7895 -12.97859 8.424934 
1 1 1   -9  -20    3 o   14.235   5.5607   1.8145   2.9922   2.6206   5.0732   1.3844   3.7053   17.817   7.1500   14.822   6.0511 2.995465 9.366920 
1 1 1   -9  -20    4 o   11.523   5.0302  -0.4091   2.8589  -4.1833   4.6401   1.9003   3.6297   12.297   5.7597   15.273   6.0750 -2.975886 8.371385 
1 1 1   -9  -20    5 o   79.993   3.1875   84.788   6.6587   81.890   9.9475   87.140   8.9630   77.693   4.9282   80.523   4.2776 -2.829720 6.525729 
1 1 1   -9  -20    6 o   59.746   3.3135   47.489   5.1497   47.774   7.8884   47.278   6.7981   59.160   5.1574   59.185   4.4304 -0.2494049E-01 6.799064 
1 1 1   -9  -20    7 o   9.6887   4.4303  -1.5810   2.5097  -2.7164   4.1920  -0.9467   3.1333   12.350   5.6761   11.602   5.1570 0.7478876 7.668968 
1 1 1   -9  -20    8 o  113.206   4.6462  172.681   13.736  172.681   13.736   0.0000   0.0000  113.206   4.6462  ?   ?  0.000000 4.646198 
1 1 1   -9  -20    9 o   28.721   4.7370   11.397   3.4291   15.242   5.7343   9.2562   4.2784   32.461   6.9722   25.366   6.4454 7.095348 9.494993 
1 1 1   -9  -20   10 o   18.751   5.6577   4.8864   3.0019   4.0924   5.0157   5.3295   3.7471   19.166   7.2732   19.723   6.3790 -0.5572338 9.674198 
1 1 1   -9  -20   11 o   32.401   4.3218   14.349   3.5658   21.888   5.9791   10.188   4.4422   39.435   5.9946   26.545   6.4673 12.88926 8.818234 
1 1 1   -9  -20   12 o   15.843   5.6086   3.1050   2.9016   1.7092   4.3672   4.2082   3.8824   16.004   6.5557   18.233   6.4841 -2.228964 9.220626 
1 1 1   -9  -20   13 o   19.812   5.7524   5.5733   3.1521   8.4047   4.9989   3.7046   4.0611   23.985   7.3153   17.730   6.5828 6.255100 9.841119 
1 1 1   -9  -20   15 o   43.622   5.9165   27.032   6.5662   0.0000   0.0000   27.032   6.5662  ?   ?    43.622   5.9165 0.000000 5.916477 
1 1 1   -9  -20   16 o   27.858   4.9699   10.961   3.4831   13.990   4.6545   7.1054   5.2508   31.108   5.9462   22.227   7.5625 8.881041 9.620240 
1 1 1   -9  -20   17 o   36.577   4.0171   18.334   3.7740   22.566   5.0963   13.195   5.6160   40.154   4.9659   29.420   7.3350 10.73342 8.857872 
1 1 1   -9  -20   18 o   35.486   4.0824   17.336   3.7144   20.293   4.9702   13.597   5.5902   37.880   5.1584   29.805   7.2511 8.074549 8.898738 
1 1 1   -9  -20   19 o   18.269   5.6722   4.8061   2.9899   5.4183   4.0130   4.0422   4.4826   19.465   6.6114   18.092   6.8734 1.373262 9.536940 
1 1 1   -9  -20   20 o   21.946   4.9195   6.9881   2.7498   6.6067   3.6546   7.4857   4.1746   20.975   6.2232   22.155   6.6690 -1.179972 9.121600 
1 1 1   -9  -19    1 o   61.963   3.4000   50.987   5.4808   50.703   8.5820   51.182   7.1225   61.004   5.4440   61.718   4.4489 -0.7135582 7.030674 
1 1 1   -9  -19    2 o   20.078   5.6820   5.6152   3.1134   8.8060   5.5139   4.1218   3.7723   24.982   7.6941   18.233   6.4007 6.748583 10.00837 
1 1 1   -9  -19    3 o   27.619   5.1284   10.559   3.5627   15.241   6.1461   8.1892   4.3723   32.581   7.3929   24.059   6.7072 8.521692 9.982098 
1 1 1   -9  -19    4 o   79.473   3.1725   83.398   6.5843   78.525   9.9547   87.187   8.7789   76.329   5.0220   80.830   4.1731 -4.500488 6.529563 
1 1 1   -9  -19    5 o   37.271   3.9195   18.639   3.7578   23.301   6.1607   15.877   4.7421   41.086   5.9120   33.901   5.5483 7.184677 8.107723 
1 1 1   -9  -19    6 o   29.854   4.6202   12.170   3.4858   12.170   5.8926   12.171   4.3234   29.073   7.6555   29.515   5.8158 -0.4427299 9.614114 
1 1 1   -9  -19    7 o   44.733   3.6287   26.678   4.2026   23.467   6.6784   28.784   5.4075   41.029   6.4453   46.216   4.5389 -5.187099 7.883071 
1 1 1   -9  -19    8 f   9.7984   4.4151  -1.1421   2.3829   2.2193   4.3961  -2.5408   2.8357   16.754   6.6789   9.7586   4.5484 6.994985 8.080564 
1 1 1   -9  -19    9 o   29.289   4.3904   11.688   3.2547   16.788   5.5489   9.0130   4.0185   34.563   6.3826   25.238   6.1527 9.325317 8.865281 
1 1 1   -9  -19   10 o   15.260   5.4223   2.7716   2.7144   12.257   4.9356  -1.3415   3.2501   29.344   6.6005   11.554   5.1854 17.79030 8.393747 
1 1 1   -9  -19   11 o   80.553   3.0374   85.714   6.3896   90.284   9.8748   82.422   8.3805   81.931   4.6342   78.521   4.1011 3.409584 6.188250 
1 1 1   -9  -19   13 f   50.672   3.4433   34.234   4.5295   28.842   6.7916   38.554   6.0789   45.604   5.8365   53.453   4.3936 -7.848480 7.305379 
1 1 1   -9  -19   14 o   38.186   3.6761   19.593   3.6206   16.701   5.5089   21.793   4.8037   34.263   6.3918   39.952   4.6936 -5.688587 7.929969 
1 1 1   -9  -19   15 o   43.572   4.1466   25.702   4.6615   25.067   5.8113   26.847   7.8065   42.537   5.3496   43.110   7.1871 -0.5727692 8.959488 
1 1 1   -9  -19   16 o   24.291   5.5647   8.4278   3.4542   6.6621   4.1588   12.356   6.2027   21.610   6.6864   28.653   7.9890 -7.043011 10.41789 
1 1 1   -9  -19   17 o   22.319   5.7646   7.1805   3.3836   9.9800   4.4297   3.2595   5.2425   26.093   6.5193   18.369   7.3028 7.723999 9.789430 
1 1 1   -9  -19   18 o   44.060   3.5082   26.168   4.0032   25.351   5.3395   27.216   6.0495   42.755   4.8689   44.048   5.3701 -1.292686 7.248721 
1 1 1   -9  -19   19 o   47.650   3.2526   30.510   4.0233   36.752   5.6859   24.252   5.6937   51.824   4.2383   41.439   5.3889 10.38554 6.855878 
1 1 1   -9  -19   20 o   30.455   3.9683   12.778   3.0812   21.719   4.4868   4.7980   4.2387   39.610   4.4125   18.904   6.7695 20.70608 8.080617 
1 1 1   -9  -19   21 o   27.652   4.0281   10.629   2.8234   17.904   4.1031   4.0866   3.8912   35.787   4.4891   17.685   6.4646 18.10218 7.870362 
1 1 1   -9  -18    1 o   60.357   3.3744   48.196   5.2975   38.926   7.8208   56.055   7.2012   53.562   5.6777   64.860   4.2754 -11.29811 7.107395 
1 1 1   -9  -18    2 o   90.520   3.1117  107.868   7.3560  111.142   11.265  105.435   9.7123   91.278   4.7423   89.205   4.1691 2.072601 6.314292 
1 1 1   -9  -18    3 o   49.760   3.4900   32.807   4.5065   34.200   7.1221   31.876   5.8198   50.282   5.5143   48.779   4.6238 1.502762 7.196324 
1 1 1   -9  -18    4 o   55.080   3.3255   40.104   4.7610   35.863   7.1617   43.463   6.3733   51.551   5.3998   57.119   4.3042 -5.567970 6.905336 
1 1 1   -9  -18    5 o   17.517   5.7968   3.9397   3.0869  -5.2724   4.7549   10.650   4.0583   12.090   5.7147   27.706   5.7951 -15.61647 8.138849 
1 1 1   -9  -18    6 o   55.042   3.3337   40.050   4.7694   43.343   7.4540   37.767   6.2060   56.825   5.0763   53.172   4.5119 3.653145 6.791610 
1 1 1   -9  -18    7 o   52.686   3.4358   36.741   4.7014   35.380   7.1518   37.777   6.2390   51.182   5.4337   53.165   4.5370 -1.983753 7.078838 
1 1 1   -9  -18    8 o   9.5910   4.4769  -2.5854   2.7637  -2.5395   4.4406  -2.6144   3.5309   13.050   5.9385   11.257   5.1870 1.792921 7.884858 
1 1 1   -9  -18    9 o   44.730   3.4863   26.556   4.0403   22.671   6.3580   29.188   5.2328   40.579   6.1961   46.707   4.3396 -6.127930 7.564675 
1 1 1   -9  -18   12 o   56.574   3.1172   42.339   4.5878   43.625   7.1682   41.448   5.9709   56.909   4.8701   55.702   4.1341 1.207916 6.388190 
1 1 1   -9  -18   13 o   38.494   3.7011   19.815   3.6748   19.214   5.7773   20.224   4.7625   37.149   6.1715   38.581   4.8328 -1.431618 7.838608 
1 1 1   -9  -18   14 o   46.470   3.3088   28.705   3.9893   32.959   6.5064   26.142   5.0499   49.230   5.1364   44.017   4.4543 5.212521 6.798778 
1 1 1   -9  -18   15 o   28.085   4.2061   10.748   2.9900   6.5874   4.5971   13.798   3.9363   21.902   7.0636   31.681   4.9170 -9.779169 8.606465 
1 1 1   -9  -18   16 o   39.690   4.0482   21.246   4.1374   15.231   5.0475   33.562   7.2228   32.847   6.1091   49.293   5.7169 -16.44649 8.366834 
1 1 1   -9  -18   17 f   27.692   5.2692   10.752   3.6714   11.338   4.7208   9.8548   5.8402   28.026   6.5652   25.979   7.9033 2.046415 10.27440 
1 1 1   -9  -18   18 o   39.548   4.0081   21.195   4.0824   19.189   5.2212   24.351   6.5484   36.991   5.5781   41.419   6.2484 -4.427498 8.375989 
1 1 1   -9  -18   19 o   41.753   3.3628   23.405   3.6357   21.253   4.7222   26.538   5.6973   39.264   4.6986   43.745   5.0818 -4.480465 6.921050 
1 1 1   -9  -18   20 o   48.676   4.6984   32.667   5.8983   0.0000   0.0000   32.667   5.8983  ?   ?    48.676   4.6984 0.000000 4.698398 
1 1 1   -9  -18   21 o   21.601   4.5182   6.5976   2.4668   9.6989   3.3811   3.0677   3.6072   26.062   5.1502   16.345   6.1763 9.717327 8.041803 
1 1 1   -9  -17    1 o   65.750   3.3317   56.982   5.7022   54.143   8.5711   59.237   7.6375   63.658   5.2012   66.812   4.4019 -3.154709 6.813928 
1 1 1   -9  -17    2 o  120.064   3.1419  189.348   9.8513  204.088   15.122  178.479   12.985  124.211   4.6617  116.276   4.2762 7.935387 6.325920 
1 1 1   -9  -17    3 o   71.435   3.2023   67.034   5.9740   68.128   8.9966   66.171   7.9898   71.585   4.8408   70.667   4.3506 0.9185944 6.508535 
1 1 1   -9  -17    4 o  100.720   3.0485  133.175   8.0185  136.684   12.086  130.417   10.717  101.705   4.5503   99.451   4.1264 2.254242 6.142666 
1 1 1   -9  -17    5 f   34.847   4.2727   16.254   3.8069   13.150   5.9091   18.457   4.9775   30.656   7.4532   36.939   5.3126 -6.282940 9.152807 
1 1 1   -9  -17    6 o   15.939   5.6259   2.9700   2.9175  -0.3860   4.6398   5.1648   3.7521   14.997   6.4782   19.867   6.3788 -4.869428 9.091578 
1 1 1   -9  -17    7 o  111.132   3.0294  162.130   8.7919  167.138   13.204  158.142   11.784  112.475   4.4954  109.508   4.1204 2.966377 6.098075 
1 1 1   -9  -17   10 o   59.245   3.1632   46.261   4.8764   43.881   7.5291   47.981   6.4002   57.273   5.0867   60.153   4.0986 -2.879971 6.532495 
1 1 1   -9  -17   11 o   59.217   3.0862   46.217   4.7562   45.586   7.2029   46.704   6.3332   58.439   4.7610   59.318   4.1138 -0.8783798 6.292070 
1 1 1   -9  -17   12 o   39.109   3.5822   20.331   3.6180   16.170   5.5450   23.417   4.7743   34.134   6.4568   41.809   4.4406 -7.674919 7.836439 
1 1 1   -9  -17   13 o   48.387   3.2535   30.982   4.0874   28.305   6.3012   32.927   5.3705   45.709   5.3818   49.681   4.1781 -3.972282 6.813273 
1 1 1   -9  -17   14 o   44.582   3.2542   26.347   3.7626   29.069   6.1091   24.684   4.7758   46.346   5.1336   42.896   4.3221 3.450413 6.710824 
1 1 1   -9  -17   15 o   35.202   3.5076   16.542   3.1816   17.203   5.1836   16.142   4.0300   35.264   5.8326   34.505   4.5859 0.7591820 7.419598 
1 1 1   -9  -17   16 o   48.332   3.0172   30.935   3.7892   32.922   5.9574   29.585   4.9106   49.397   4.6736   47.000   4.0400 2.396866 6.177734 
1 1 1   -9  -17   17 o   54.695   3.4349   39.786   4.8815   38.166   6.2523   42.314   7.8124   53.205   4.5433   55.673   5.4430 -2.467510 7.090024 
1 1 1   -9  -17   18 o   50.190   3.3727   33.558   4.3950   32.302   5.7335   35.347   6.8436   48.844   4.5471   50.830   5.2301 -1.986176 6.930367 
1 1 1   -9  -17   19 o   33.272   4.0307   15.026   3.4308   15.066   4.3491   14.960   5.5825   32.904   5.2367   32.144   6.8592 0.7601128 8.629678 
1 1 1   -9  -17   20 o   27.684   4.3332   10.566   3.0300   17.064   4.1438   3.1001   4.4419   35.214   4.6172   17.456   6.7873 17.75760 8.208921 
1 1 1   -9  -17   22 o   22.519   4.1975   7.0824   2.3776   7.0765   3.2260   7.0894   3.5179   22.097   5.5870   22.039   5.9662 0.5813789E-01 8.173748 
1 1 1   -9  -16    1 o   35.490   5.8750   17.142   5.2547   0.0000   0.0000   17.142   5.2547  ?   ?    35.490   5.8750 0.000000 5.874979 
1 1 1   -9  -16    2 o   27.883   5.2044   10.603   3.6503   18.594   6.0565   6.0450   4.5745   36.847   6.5332   21.614   7.0520 15.23323 9.613197 
1 1 1   -9  -16    3 o   76.274   3.1342   76.314   6.2430   76.508   9.3291   76.157   8.4016   76.008   4.7232   75.933   4.2539 0.7505035E-01 6.356462 
1 1 1   -9  -16    4 o   15.646   5.5421   2.8225   2.8336   12.844   4.9418  -2.0862   3.4586   30.525   6.4036   11.539   5.2471 18.98544 8.278756 
1 1 1   -9  -16    5 o   54.298   3.3392   38.840   4.7121   35.973   7.0717   41.130   6.3194   51.894   5.2921   55.710   4.3789 -3.815495 6.868831 
1 1 1   -9  -16    6 o   21.618   5.5552   6.4225   3.1532   3.2359   4.9936   8.5355   4.0664   18.802   7.2279   24.865   6.2650 -6.062290 9.565200 
1 1 1   -9  -16    8 o  112.172   2.9499  164.977   8.6414  158.341   12.521  171.012   11.941  109.623   4.3737  114.007   4.0107 -4.383553 5.934217 
1 1 1   -9  -16    9 f   37.699   3.7298   18.863   3.6239   21.237   5.8107   17.351   4.6359   39.611   5.7880   35.885   5.0895 3.726219 7.707410 
1 1 1   -9  -16   10 o   19.938   5.3110   5.4493   2.8150   3.8545   4.3854   6.5668   3.6711   18.763   6.8622   21.909   6.1593 -3.145962 9.221025 
1 1 1   -9  -16   11 o   71.568   2.9133   67.188   5.4449   66.623   8.1728   67.639   7.3012   70.919   4.4351   71.570   3.9213 -0.6510086 5.919981 
1 1 1   -9  -16   12 o   54.077   3.0974   38.518   4.3560   30.650   6.4636   45.066   5.8961   47.794   5.2659   58.368   3.8903 -10.57445 6.547110 
1 1 1   -9  -16   13 o   82.360   2.8220   89.012   6.0697   79.246   8.9043   97.488   8.2958   77.310   4.4288   86.040   3.6920 -8.730804 5.765842 
1 1 1   -9  -16   14 o   16.668   5.0812   3.7107   2.4122   5.9166   4.0673   2.5139   2.9960   21.047   6.6290   15.353   5.6632 5.694527 8.718717 
1 1 1   -9  -16   15 o   53.931   2.9717   38.358   4.1692   32.284   6.2231   43.305   5.6158   49.021   4.9278   57.143   3.7846 -8.122162 6.213413 
1 1 1   -9  -16   16 o   83.209   2.7137   91.018   5.8969   94.411   8.9817   88.448   7.8179   84.391   4.0754   81.801   3.6596 2.589600 5.477387 
1 1 1   -9  -16   17 o   87.299   3.3259  100.644   7.5824  108.598   9.3277   85.149   13.019   90.476   3.9477   78.901   6.3727 11.57486 7.496373 
1 1 1   -9  -16   18 o   22.901   5.3016   7.3377   3.1081   5.1607   3.7447   12.158   5.5722   19.637   6.3792   29.080   7.3375 -9.442720 9.722765 
1 1 1   -9  -16   19 o   12.963   5.1183   1.3445   2.5590   0.0233   3.0351   4.5925   4.7587   12.329   5.2815   19.605   7.1517 -7.276037 8.890479 
1 1 1   -9  -16   21 f   22.274   4.5592   6.9335   2.5628   10.215   3.2349   1.4029   4.1998   27.097   4.7441   15.491   6.3966 11.60585 7.963852 
1 1 1   -9  -16   22 o   52.046   2.5275   35.813   3.4354   44.835   4.8887   27.013   4.8286   57.917   3.2452   44.543   4.2006 13.37408 5.308118 
1 1 1   -9  -16   23 o   11.384   4.5607   0.9646   2.0603   0.9646   2.0603   0.0000   0.0000   11.384   4.5607  ?   ?  0.000000 4.560676 
1 1 1   -9  -15    1 o   84.793   4.6354   94.965   10.226   94.965   10.226   0.0000   0.0000   84.793   4.6354  ?   ?  0.000000 4.635358 
1 1 1   -9  -15    2 o   81.449   3.0860   86.944   6.5641   85.514   9.7789   88.117   8.8557   80.451   4.6745   81.769   4.1608 -1.317421 6.258069 
1 1 1   -9  -15    3 o   23.611   5.5523   7.6575   3.3661   8.0344   5.2676   7.3974   4.3761   24.504   7.5159   23.353   6.7772 1.151073 10.12020 
1 1 1   -9  -15    4 o   64.709   3.1435   54.882   5.3121   45.204   7.6964   63.687   7.3411   58.333   5.1035   69.503   4.0622 -11.17038 6.522834 
1 1 1   -9  -15    6 o   86.940   2.9250   99.021   6.6410   97.924   9.6714   99.999   9.1352   86.295   4.2915   87.243   4.0095 -0.9482727 5.873082 
1 1 1   -9  -15    7 o   81.080   2.9101   86.123   6.1619   78.971   8.9525   92.562   8.4942   77.346   4.4509   83.950   3.8744 -6.604309 5.900971 
1 1 1   -9  -15    8 o  129.638   2.9671  220.216   10.045  210.518   14.342  229.553   14.074  126.499   4.3414  132.152   4.0779 -5.653198 5.956223 
1 1 1   -9  -15    9 o   34.510   3.9357   15.849   3.4836   13.545   5.3135   17.586   4.6134   31.345   6.6946   36.178   5.0180 -4.833218 8.366484 
1 1 1   -9  -15   10 o   80.507   2.8459   84.925   5.9833   89.321   9.0429   81.503   7.9798   82.287   4.2223   78.751   3.8801 3.536751 5.734344 
1 1 1   -9  -15   11 o  117.257   2.8363  180.181   8.6852  180.416   12.802  179.980   11.822  117.085   4.1868  117.011   3.8688 0.7456207E-01 5.700549 
1 1 1   -9  -15   12 o  112.189   2.8084  164.953   8.2281  166.195   12.157  163.902   11.177  112.369   4.1427  111.655   3.8333 0.7140121 5.644109 
1 1 1   -9  -15   13 o   71.525   2.8012   67.063   5.2324   72.315   7.9764   63.096   6.9325   73.988   4.1448   69.151   3.8541 4.836327 5.659823 
1 1 1   -9  -15   14 f   54.326   2.9395   38.831   4.1548   37.481   6.4658   39.781   5.4226   53.052   4.7160   54.850   3.8092 -1.797211 6.062252 
1 1 1   -9  -15   15 o   53.530   2.9130   37.717   4.0569   36.077   6.2531   38.910   5.3311   52.025   4.6515   54.225   3.7885 -2.199444 5.999068 
1 1 1   -9  -15   16 o   45.445   3.0529   27.261   3.6022   28.035   5.4838   26.673   4.7775   45.770   4.6525   44.749   4.1348 1.020847 6.224348 
1 1 1   -9  -15   17 o   82.455   2.5840   89.259   5.5642   95.879   8.5575   84.411   7.3237   85.179   3.8470   80.003   3.5053 5.175598 5.204504 
1 1 1   -9  -15   18 o   71.931   3.3575   68.289   6.3070   79.490   7.8433   47.793   10.610   77.371   3.8942   58.760   7.0550 18.61121 8.058371 
1 1 1   -9  -15   19 o  100.580   2.8203  133.236   7.4079  134.089   9.9785  132.188   11.057  100.551   3.8000   99.643   4.2491 0.9076157 5.700460 
1 1 1   -9  -15   20 f   35.540   3.4766   16.889   3.1855   17.267   4.0900   16.306   5.0787   35.668   4.4904   34.190   5.9013 1.478161 7.415451 
1 1 1   -9  -15   21 o   71.684   2.5923   67.734   4.8529   82.938   6.8937   52.798   6.8328   79.078   3.3381   62.683   4.1983 16.39470 5.363662 
1 1 1   -9  -15   22 o   55.971   2.4498   41.319   3.5809   52.838   5.0227   29.410   5.1067   63.123   3.0469   46.584   4.2443 16.53840 5.224670 
1 1 1   -9  -15   23 o   37.046   2.2862   18.168   2.2010   19.606   2.9255   16.292   3.3411   38.322   2.9457   34.670   3.7499 3.652004 4.768541 
1 1 1   -9  -14    1 o   31.391   4.5861   13.226   3.6486   16.938   5.8790   10.901   4.6532   35.197   6.6393   28.144   6.4668 7.053614 9.268228 
1 1 1   -9  -14    2 o  107.154   3.6634  150.605   10.252  121.611   20.202  160.661   11.897   95.099   8.2152  110.607   4.1187 -15.50795 9.189830 
1 1 1   -9  -14    4 o   75.800   2.9895   75.248   5.9179   79.547   9.0508   72.037   7.8215   77.665   4.4814   73.962   4.0650 3.702942 6.050388 
1 1 1   -9  -14    5 o   35.670   3.7323   16.870   3.4252   19.256   5.4401   15.303   4.4088   37.792   5.6883   33.705   5.1742 4.087357 7.689559 
1 1 1   -9  -14    6 o  133.784   3.0141  234.418   10.531  227.815   15.042  240.766   14.748  131.666   4.3745  135.396   4.1709 -3.729996 6.044248 
1 1 1   -9  -14    7 o   36.367   3.7668   17.536   3.5257   16.577   5.5038   18.203   4.5914   34.889   6.2712   36.874   4.8884 -1.985550 7.951360 
1 1 1   -9  -14    8 o   65.999   2.9271   57.045   5.0451   63.481   7.7914   52.397   6.6205   69.372   4.3222   63.043   4.0425 6.329311 5.918033 
1 1 1   -9  -14    9 o   64.475   2.8644   54.437   4.8230   54.730   7.3003   54.209   6.4247   64.382   4.3678   64.153   3.8527 0.2291183 5.824122 
1 1 1   -9  -14   10 f   53.826   2.9833   38.069   4.1771   42.948   6.5301   34.690   5.4344   56.982   4.4229   51.227   4.0964 5.754692 6.028491 
1 1 1   -9  -14   11 o   57.491   2.9748   43.418   4.4510   47.941   6.9525   40.277   5.7940   60.206   4.4535   55.223   4.0458 4.983105 6.016781 
1 1 1   -9  -14   12 o  101.158   2.7255  134.016   7.2000  138.411   10.790  130.488   9.6668  102.623   4.0262   99.691   3.7131 2.932228 5.476959 
1 1 1   -9  -14   13 o   92.309   2.6894  111.611   6.4833  112.333   9.6901  111.026   8.7235   92.431   4.0144   91.949   3.6329 0.4820862 5.414141 
1 1 1   -9  -14   14 o   72.787   2.6945   69.408   5.1219   73.181   7.8698   66.636   6.7461   74.474   4.0617   71.130   3.6439 3.344780 5.456697 
1 1 1   -9  -14   15 o   34.591   3.4158   15.865   3.0454   11.133   4.7151   19.253   3.9892   28.355   6.5055   38.029   4.0806 -9.673391 7.679404 
1 1 1   -9  -14   16 o   33.000   3.2030   14.433   2.7256   16.021   4.3692   13.421   3.4873   34.447   5.0032   31.610   4.3390 2.837431 6.622631 
1 1 1   -9  -14   18 o  154.488   2.8391  313.520   11.454  328.843   17.020  300.835   15.486  157.689   4.1330  150.916   3.9291 6.773056 5.702602 
1 1 1   -9  -14   19 o   47.484   3.1210   29.826   3.8487   31.577   5.0938   27.497   5.8752   48.656   4.0454   45.100   5.0765 3.555283 6.491229 
1 1 1   -9  -14   20 o   36.336   3.3095   17.577   3.1061   22.917   4.0257   9.7218   4.8826   41.424   3.7623   26.161   7.0064 15.26296 7.952624 
1 1 1   -9  -14   21 o   60.813   2.4893   48.649   3.9534   55.806   5.4298   40.575   5.7673   64.977   3.1999   55.068   4.0384 9.908218 5.152497 
1 1 1   -9  -14   22 o   28.432   2.7629   10.765   2.0256   11.260   2.5554   9.9290   3.3225   28.931   3.4502   26.737   4.9403 2.194107 6.025817 
1 1 1   -9  -13    3 o   49.870   3.3541   32.732   4.3429   26.464   6.3399   38.273   5.9612   44.470   5.5822   53.823   4.2763 -9.352814 7.031875 
1 1 1   -9  -13    4 f  191.895   3.3898  482.512   16.987  454.767   23.367  513.612   24.739  185.968   4.8114  197.639   4.7931 -11.67104 6.791438 
1 1 1   -9  -13    5 o   94.254   2.8482  116.287   7.0108  108.801   10.012  123.489   9.8201   91.037   4.2114   97.027   3.8755 -5.990227 5.723224 
1 1 1   -9  -13    6 o  101.041   2.8407  133.639   7.4958  124.046   10.713  142.837   10.491   97.203   4.2204  104.354   3.8497 -7.150352 5.712417 
1 1 1   -9  -13    7 o  132.462   2.9282  229.716   10.130  222.072   14.511  236.982   14.147  130.046   4.2726  134.382   4.0312 -4.335968 5.874164 
1 1 1   -9  -13    8 o   60.217   2.9012   47.473   4.5624   43.925   6.7214   50.504   6.2130   57.645   4.5005   61.929   3.8609 -4.284046 5.929670 
1 1 1   -9  -13    9 o  131.915   4.2046  228.500   14.485  228.500   14.485   0.0000   0.0000  131.915   4.2046  ?   ?  0.000000 4.204622 
1 1 1   -9  -13   10 o  101.146   2.7133  133.907   7.1671  132.092   10.440  135.525   9.8571  100.320   3.9848  101.649   3.7132 -1.329559 5.446713 
1 1 1   -9  -13   11 o   28.466   3.7697   10.814   2.7334   12.623   4.3440   9.6286   3.5170   30.453   5.6709   26.578   5.2532 3.874327 7.730130 
1 1 1   -9  -13   12 o  138.208   2.8582  250.127   10.316  240.854   14.655  259.237   14.525  135.411   4.1440  140.520   3.9580 -5.108963 5.730476 
1 1 1   -9  -13   13 o  117.066   2.7274  179.439   8.3384  176.143   12.064  182.453   11.538  115.806   3.9891  117.902   3.7472 -2.096504 5.473077 
1 1 1   -9  -13   14 o   77.108   2.6072   77.846   5.2502   77.793   7.8609   77.889   7.0541   76.852   3.9299   77.046   3.5059 -0.1937790 5.266444 
1 1 1   -9  -13   15 o   51.323   2.7281   34.603   3.6434   34.038   5.6053   35.016   4.7942   50.679   4.2751   51.518   3.5857 -0.8390732 5.579800 
1 1 1   -9  -13   17 o   68.471   2.4974   61.418   4.4656   63.021   6.7057   60.142   5.9861   69.120   3.7287   67.576   3.4029 1.544128 5.048045 
1 1 1   -9  -13   18 o  136.053   2.6854  242.749   9.5415  251.985   14.018  234.776   13.024  138.292   3.8814  133.531   3.7349 4.761520 5.386512 
1 1 1   -9  -13   19 o   84.643   2.5963   94.005   5.7390   88.107   7.6099  101.783   8.7391   81.769   3.5636   87.830   3.8100 -6.060387 5.216882 
1 1 1   -9  -13   20 o   59.651   2.6032   46.743   4.0553   50.411   5.3885   41.952   6.1585   61.737   3.3548   56.083   4.2361 5.653606 5.403584 
1 1 1   -9  -13   21 o   51.363   2.3430   34.646   3.1428   35.687   4.1665   33.272   4.7869   51.932   3.0860   49.993   3.6926 1.938755 4.812367 
1 1 1   -9  -12    1 o  200.707   3.4630  527.784   18.152  536.458   26.360  519.961   25.032  201.982   4.9973  198.901   4.8191 3.081055 6.942376 
1 1 1   -9  -12    2 o   66.829   3.0153   58.464   5.2624   54.002   7.7478   62.285   7.1702   63.948   4.6717   68.796   4.0083 -4.848484 6.155567 
1 1 1   -9  -12    3 o   98.549   3.4333  127.225   8.8360  110.346   16.634  133.860   10.429   91.044   7.0511  101.032   3.9527 -9.988319 8.083388 
1 1 1   -9  -12    4 o  152.752   3.0907  305.477   12.329  303.553   17.787  307.257   17.106  152.051   4.4794  153.013   4.2808 -0.9611816 6.195963 
1 1 1   -9  -12    5 o   76.667   2.8838   76.926   5.7739   77.533   8.5413   76.416   7.8352   76.745   4.2787   76.234   3.9491 0.5103836 5.822602 
1 1 1   -9  -12    6 o  155.629   4.3891  317.964   17.839  317.964   17.839   0.0000   0.0000  155.629   4.3891  ?   ?  0.000000 4.389105 
1 1 1   -9  -12    7 f   82.430   2.7405   88.912   5.8995   92.426   8.8464   86.097   7.9171   83.939   4.0356   81.041   3.7408 2.898361 5.502704 
1 1 1   -9  -12    8 o   47.104   3.0713   29.173   3.7574   27.016   5.6133   30.924   5.0575   45.080   4.8441   48.386   4.0394 -3.306049 6.307254 
1 1 1   -9  -12    9 o  229.878   3.5650  692.587   21.402  692.744   30.657  692.438   29.891  229.453   5.1161  229.445   4.9885 0.7675171E-02 7.145594 
1 1 1   -9  -12   10 o   71.122   4.0569   66.590   7.5039   66.590   7.5039   0.0000   0.0000   71.122   4.0569  ?   ?  0.000000 4.056902 
1 1 1   -9  -12   11 o   86.882   2.6662   98.782   6.0494  101.423   9.0343   96.636   8.1450   87.922   3.9346   85.852   3.6329 2.069519 5.355263 
1 1 1   -9  -12   12 o  129.323   2.7564  218.912   9.3092  226.702   13.834  212.466   12.585  131.423   4.0307  127.269   3.7865 4.154701 5.530284 
1 1 1   -9  -12   13 o   52.619   2.7439   36.341   3.7574   38.876   5.5720   34.227   5.0884   54.281   3.9580   50.929   3.8544 3.351925 5.524628 
1 1 1   -9  -12   14 o   34.544   3.1837   15.767   2.8398   14.519   4.4177   16.646   3.7072   32.772   5.3461   35.371   4.0887 -2.598530 6.730391 
1 1 1   -9  -12   16 o  103.100   2.5157  139.164   6.7735  144.664   10.065  134.611   9.1576  104.961   3.6719  101.280   3.4623 3.681252 5.046806 
1 1 1   -9  -12   17 o  115.032   2.5497  173.293   7.6597  172.092   11.129  174.374   10.558  114.442   3.7237  115.239   3.5083 -0.7966461 5.116106 
1 1 1   -9  -12   18 o   94.002   2.4374  115.735   5.9835  113.188   8.7092  118.012   8.2347   92.796   3.5938   94.797   3.3263 -2.001694 4.896904 
1 1 1   -9  -12   19 o   87.534   2.4850  100.418   5.6806   99.101   7.7006  101.990   8.4138   86.821   3.3963   88.029   3.6599 -1.208038 4.993000 
1 1 1   -9  -12   20 o   55.892   2.4836   40.973   3.6252   41.294   4.8067   40.551   5.5207   55.919   3.3062   55.302   3.8465 0.6169090 5.072151 
1 1 1   -9  -12   21 o   83.249   2.1033   90.857   4.5726   84.476   6.0223   99.544   7.0265   80.133   2.8778   86.936   3.0949 -6.802841 4.226119 
1 1 1   -9  -11    1 o   39.812   3.6518   20.938   3.7544   21.888   5.7246   20.220   4.9734   40.416   5.5720   38.916   5.0100 1.500000 7.493104 
1 1 1   -9  -11    2 o  187.009   3.3062  457.877   16.147  456.488   23.129  459.197   22.552  186.460   4.7497  187.041   4.6168 -0.5806885 6.623844 
1 1 1   -9  -11    3 o  130.325   3.5150  222.446   11.963  217.602   14.268  233.911   21.951  128.810   4.2415  133.199   6.3105 -4.388321 7.603498 
1 1 1   -9  -11    4 o   64.666   2.9308   54.718   4.9494   55.041   7.4445   54.462   6.6259   64.620   4.4383   64.339   3.9627 0.2803497 5.949930 
1 1 1   -9  -11    5 o  128.612   2.8623  216.419   9.6137  215.434   13.896  217.323   13.314  128.177   4.1513  128.762   3.9595 -0.5851288 5.736751 
1 1 1   -9  -11    6 o  135.337   2.8803  239.656   10.180  229.036   14.355  250.400   14.439  132.158   4.1592  138.206   4.0005 -6.048630 5.770834 
1 1 1   -9  -11    7 o  107.128   2.7518  150.141   7.6987  150.188   11.272  150.099   10.540  107.028   4.0329  107.024   3.7710 0.4394531E-02 5.521317 
1 1 1   -9  -11    8 f  150.547   2.9360  296.602   11.543  296.917   16.664  296.312   16.005  150.445   4.2413  150.318   4.0771 0.1270294 5.883139 
1 1 1   -9  -11    9 o  123.999   2.7834  201.188   9.0133  194.488   12.858  207.660   12.638  121.776   4.0433  125.859   3.8451 -4.082680 5.579631 
1 1 1   -9  -11   10 o   35.750   3.3212   16.883   3.0653   16.113   4.6874   17.458   4.0518   34.592   5.3622   36.210   4.3734 -1.617798 6.919515 
1 1 1   -9  -11   11 o   18.038   4.7700   4.4288   2.2814   7.9245   3.8511   2.5386   2.8318   24.048   6.1176   15.262   5.5245 8.785774 8.242892 
1 1 1   -9  -11   12 o   96.308   2.6289  121.363   6.6121  120.894   9.5814  121.790   9.1363   96.011   3.8213   96.387   3.6296 -0.3755417 5.270318 
1 1 1   -9  -11   13 o  119.188   2.7034  185.914   8.4146  176.195   11.871  195.729   11.929  115.886   3.9226  122.167   3.7390 -6.281647 5.419151 
1 1 1   -9  -11   15 o  122.589   2.6188  196.690   8.3838  186.813   11.707  207.087   12.012  119.325   3.7569  125.648   3.6606 -6.323425 5.245398 
1 1 1   -9  -11   16 o   58.560   2.4854   44.881   3.8010   44.313   5.6472   45.351   5.1395   57.985   3.7493   58.715   3.3658 -0.7301102 5.038454 
1 1 1   -9  -11   17 o   83.322   2.4132   90.870   5.2511   92.912   7.7253   89.116   7.1593   84.140   3.5158   82.425   3.3260 1.714798 4.839680 
1 1 1   -9  -11   18 o  105.857   3.4754  147.122   9.6078  147.122   9.6078   0.0000   0.0000  105.857   3.4754  ?   ?  0.000000 3.475417 
1 1 1   -9  -11   19 o   21.526   3.2585   6.2192   1.7745   7.4078   2.9575   5.5506   2.2181   23.230   5.0213   20.139   4.3451 3.091312 6.640271 
1 1 1   -9  -11   20 o   85.263   2.2634   95.224   5.0398  104.358   7.1258   86.082   7.1288   89.144   3.0609   80.913   3.3736 8.230713 4.555266 
1 1 1   -9  -10    1 o   71.779   2.9210   67.401   5.4754   70.857   8.1427   64.550   7.3975   73.395   4.2667   70.066   4.0602 3.328583 5.889812 
1 1 1   -9  -10    2 o   63.557   2.9642   52.847   4.9200   55.747   7.2422   50.361   6.7047   65.071   4.2858   61.848   4.1755 3.223553 5.983555 
1 1 1   -9  -10    3 o   96.555   4.1172  122.176   10.382  122.176   10.382   0.0000   0.0000   96.555   4.1172  ?   ?  0.000000 4.117241 
1 1 1   -9  -10    4 o  261.877   4.5488  899.467   31.109  864.743   53.073  917.642   38.397  255.612   7.9506  264.219   5.5646 -8.606964 9.704507 
1 1 1   -9  -10    5 o  267.538   3.9551  937.806   27.634  957.088   40.002  920.204   38.220  269.790   5.6775  264.587   5.5313 5.202759 7.926498 
1 1 1   -9  -10    6 o  159.096   3.0194  331.183   12.545  326.357   17.804  335.942   17.680  157.765   4.3212  160.079   4.2292 -2.314072 6.046336 
1 1 1   -9  -10    7 o  332.157   4.5844  1447.56   39.766  1480.33   57.738  1417.99   54.849  335.035   6.5990  327.999   6.4033 7.036011 9.195035 
1 1 1   -9  -10    8 o   49.229   2.9794   31.826   3.8123   29.893   5.5582   33.544   5.2387   47.519   4.5340   50.431   4.0108 -2.912674 6.053405 
1 1 1   -9  -10    9 o   18.106   4.8663   4.4515   2.3504   7.7076   3.7145   2.2771   3.0354   23.736   5.9917   15.193   5.6812 8.542646 8.256904 
1 1 1   -9  -10   10 o  148.822   2.8772  289.803   11.182  294.585   16.096  285.343   15.547  149.882   4.1121  147.524   4.0353 2.358276 5.761378 
1 1 1   -9  -10   11 o   70.935   2.6225   65.822   4.8580   64.614   7.0203   66.933   6.7296   70.102   3.8494   71.380   3.6219 -1.278725 5.285500 
1 1 1   -9  -10   12 o   51.506   7.0624   35.749   9.2494   35.749   9.2494   0.0000   0.0000   51.506   7.0624  ?   ?  0.000000 7.062406 
1 1 1   -9  -10   14 o  115.367   2.5708  174.142   7.7454  170.449   11.009  177.762   10.899  114.014   3.6974  116.449   3.5840 -2.434746 5.149297 
1 1 1   -9  -10   15 o   87.445   2.4528  100.038   5.6013   99.988   8.1887  100.082   7.6788   87.327   3.5907   87.390   3.3647 -0.6301880E-01 4.920749 
1 1 1   -9  -10   16 o  102.365   2.4579  137.106   6.5706  133.084   9.3019  141.111   9.2825  100.743   3.5356  103.750   3.4260 -3.007065 4.923185 
1 1 1   -9  -10   17 o   54.136   3.5461   38.609   4.9858   38.609   4.9858   0.0000   0.0000   54.136   3.5461  ?   ?  0.000000 3.546133 
1 1 1   -9  -10   18 o   88.087   2.2895  101.541   5.2668   98.163   7.5150  104.801   7.3835   86.505   3.3266   89.402   3.1624 -2.896461 4.589870 
1 1 1   -9  -10   19 o   87.836   2.2014  100.966   5.0497   96.142   7.1513  105.764   7.1316   85.605   3.1988   89.807   3.0407 -4.201660 4.413448 
1 1 1   -9  -10   20 o   19.597   3.6669   5.2123   1.8077   3.5015   1.9955   13.039   4.2682   16.077   4.5486   30.910   5.4886 -14.83311 7.128396 
1 1 1   -9   -9    1 o   78.042   2.9023   79.650   5.9152   80.124   8.5432   79.214   8.1982   78.095   4.2044   77.666   4.0560 0.4293365 5.841944 
1 1 1   -9   -9    2 o  102.279   2.8097  136.788   7.5049  137.525   10.745  136.087   10.487  102.479   4.0148  101.947   3.9390 0.5319519 5.624422 
1 1 1   -9   -9    4 o   71.155   3.4866   66.254   6.4790   67.147   7.7187   64.127   11.920   71.481   4.1528   69.496   6.6490 1.984993 7.839336 
1 1 1   -9   -9    5 o  195.281   3.2940  498.935   16.799  480.311   23.157  519.622   24.406  191.417   4.6325  199.086   4.6942 -7.668854 6.595068 
1 1 1   -9   -9    6 o  271.422   3.9692  964.817   28.135  939.605   38.835  992.667   40.816  267.471   5.5597  274.884   5.6858 -7.412140 7.952256 
1 1 1   -9   -9    7 o  285.741   4.0918  1069.67   30.534  1056.95   42.729  1082.93   43.648  283.576   5.7697  287.022   5.8232 -3.446075 8.197496 
1 1 1   -9   -9    8 o  187.301   3.1716  459.050   15.514  460.902   22.041  457.232   21.840  187.479   4.5018  186.735   4.4785 0.7436829 6.350076 
1 1 1   -9   -9    9 o  266.544   3.8890  930.813   27.071  925.988   38.062  935.752   38.509  265.411   5.4913  266.795   5.5271 -1.384033 7.791218 
1 1 1   -9   -9   10 o  105.933   3.7234  147.006   10.301  147.006   10.301   0.0000   0.0000  105.933   3.7234  ?   ?  0.000000 3.723435 
1 1 1   -9   -9   13 o   69.919   2.4827   63.944   4.5332   60.306   6.4511   67.492   6.3716   67.736   3.6605   71.779   3.3990 -4.043701 4.995235 
1 1 1   -9   -9   14 o  227.836   3.4284  680.120   20.399  673.904   28.657  686.506   29.043  226.408   4.8467  228.509   4.8668 -2.100693 6.868505 
1 1 1   -9   -9   15 o   87.237   2.3888   99.546   5.4423  102.497   7.8743   96.847   7.5303   88.441   3.4093   85.974   3.3539 2.467308 4.782457 
1 1 1   -9   -9   16 o  119.524   2.4992  186.918   7.8011  183.760   11.076  190.027   10.990  118.385   3.5825  120.399   3.4951 -2.013687 5.005013 
1 1 1   -9   -9   17 o   42.305   2.4739   23.499   2.7213   24.722   4.0971   22.533   3.6402   43.260   3.6609   41.320   3.4037 1.940220 4.998770 
1 1 1   -9   -9   18 f   19.145   3.4124   4.9507   1.6436   7.0508   2.7049   3.7214   2.0695   22.729   4.7117   16.575   4.6121 6.153749 6.593349 
1 1 1   -9   -9   19 o   93.818   3.1020  115.413   7.6003  115.413   7.6003   0.0000   0.0000   93.818   3.1020  ?   ?  0.000000 3.102031 
1 1 1   -9   -8    1 o   86.228   2.8374   97.200   6.3895   95.535   9.0254   98.874   9.0468   85.435   4.0452   86.918   3.9856 -1.483047 5.678792 
1 1 1   -9   -8    2 o   13.972   5.4151   1.6040   2.8205   0.7871   4.1986   2.2757   3.8075   15.413   6.3824   16.347   6.3040 -0.9345732 8.970836 
1 1 1   -9   -8    3 o  130.944   2.8860  224.155   9.8690  218.294   13.814  230.265   14.104  129.144   4.0960  132.640   4.0717 -3.495850 5.775462 
1 1 1   -9   -8    4 o  204.376   3.3643  546.295   17.957  547.582   25.469  545.023   25.320  204.450   4.7702  203.974   4.7534 0.4758606 6.734160 
1 1 1   -9   -8    5 o  186.318   4.5647  454.678   22.211   0.0000   0.0000  454.678   22.211  ?   ?   186.318   4.5647 0.000000 4.564707 
1 1 1   -9   -8    6 o  218.424   3.4694  624.123   19.790  610.196   27.469  639.153   28.537  215.778   4.8747  220.826   4.9483 -5.048264 6.946113 
1 1 1   -9   -8    7 o   86.090   2.6983   96.894   6.0665  100.322   8.7270   93.688   8.4389   87.548   3.8170   84.603   3.8195 2.944328 5.399844 
1 1 1   -9   -8    8 o   83.214   2.6534   90.532   5.7663   83.796   7.9430   98.037   8.3843   80.005   3.8017   86.542   3.7098 -6.537163 5.311776 
1 1 1   -9   -8    9 o  154.249   2.8947  311.184   11.661  317.880   16.697  304.809   16.292  155.772   4.1044  152.538   4.0899 3.234451 5.794248 
1 1 1   -9   -8   12 o  124.012   2.6332  201.151   8.5279  205.310   12.227  197.211   11.900  125.182   3.7401  122.691   3.7140 2.490852 5.270915 
1 1 1   -9   -8   13 o   38.214   2.7873   19.207   2.7624   23.057   4.0651   15.904   3.7653   41.778   3.7665   34.562   4.2619 7.216019 5.687740 
1 1 1   -9   -8   14 o   65.730   2.4197   56.507   4.1536   56.180   5.8622   56.836   5.8859   65.395   3.4447   65.778   3.4384 -0.3827362 4.867081 
1 1 1   -9   -8   15 o  165.373   2.8366  357.947   12.251  360.852   17.454  355.126   17.199  165.844   4.0299  164.528   4.0029 1.315964 5.680074 
1 1 1   -9   -8   16 o  135.984   2.5854  241.960   9.1815  239.813   12.973  244.114   12.996  135.237   3.6732  136.449   3.6472 -1.211319 5.176353 
1 1 1   -9   -8   17 o   50.230   2.2742   33.001   2.9832   34.359   4.3146   31.756   4.1291   51.106   3.2497   49.125   3.2367 1.980827 4.586544 
1 1 1   -9   -8   18 o  131.471   2.4588  226.180   8.4420  220.764   11.764  231.931   12.122  129.749   3.4718  132.987   3.4903 -3.238022 4.922944 
1 1 1   -9   -8   19 o   91.446   2.1427  109.395   5.1172  105.498   7.1719  113.437   7.3034   89.716   3.0611   93.037   3.0059 -3.320663 4.290164 
1 1 1   -9   -7    1 o  117.575   2.8666  180.678   8.8019  183.103   12.560  178.337   12.339  118.304   4.0652  116.755   4.0467 1.548798 5.736023 
1 1 1   -9   -7    2 f  281.074   4.0806  1033.54   29.953  1020.66   41.803  1047.12   42.939  279.060   5.7360  282.640   5.8173 -3.579529 8.169654 
1 1 1   -9   -7    3 f  104.934   2.8320  143.910   7.7607  144.334   10.974  143.485   10.977  105.041   4.0003  104.731   4.0135 0.3097916 5.666609 
1 1 1   -9   -7    4 o  144.284   2.9614  272.109   11.159  270.578   15.746  273.653   15.816  143.805   4.1927  144.620   4.1877 -0.8149567 5.925858 
1 1 1   -9   -7    5 o  128.804   4.0479  217.058   13.616  217.058   13.616   0.0000   0.0000  128.804   4.0479  ?   ?  0.000000 4.047883 
1 1 1   -9   -7    6 o  101.684   2.7325  135.141   7.2562  128.223   10.042  142.700   10.497   99.000   3.8840  104.441   3.8486 -5.441154 5.467844 
1 1 1   -9   -7    7 o  129.803   2.8052  220.244   9.5093  215.739   13.288  224.973   13.615  128.399   3.9627  131.117   3.9760 -2.718262 5.613547 
1 1 1   -9   -7    8 o  190.766   3.1891  475.918   15.888  465.265   22.020  487.485   22.946  188.480   4.4735  192.918   4.5545 -4.437531 6.384062 
1 1 1   -9   -7    9 o  159.712   3.4665  333.744   14.458  294.377   22.719  360.541   18.744  149.726   5.8103  165.908   4.3262 -16.18164 7.244011 
1 1 1   -9   -7   11 o  140.726   2.7529  258.999   10.117  260.102   14.251  257.877   14.366  140.917   3.8724  140.308   3.9207 0.6095276 5.510658 
1 1 1   -9   -7   12 o   94.323   2.5035  116.338   6.1669  122.225   8.8496  110.781   8.5983   96.614   3.5074   91.974   3.5798 4.639389 5.011659 
1 1 1   -9   -7   13 o  126.085   2.6091  207.926   8.5909  207.835   12.050  208.022   12.252  125.956   3.6632  126.006   3.7232 -0.4994965E-01 5.223133 
1 1 1   -9   -7   14 o  230.831   3.4390  697.899   20.731  727.780   30.359  671.793   28.377  235.335   4.9398  226.141   4.8049 9.194656 6.891219 
1 1 1   -9   -7   15 o  132.373   2.5857  229.237   8.9386  220.967   12.279  238.560   13.038  129.845   3.6211  134.904   3.7006 -5.058762 5.177535 
1 1 1   -9   -7   16 o   66.304   2.2856   57.494   3.9576   57.945   5.5601   57.031   5.6345   66.513   3.2010   65.982   3.2699 0.5310287 4.575851 
1 1 1   -9   -7   17 o  167.386   2.7789  366.749   12.147  357.286   16.723  377.320   17.675  165.020   3.8805  169.560   3.9915 -4.539963 5.566851 
1 1 1   -9   -7   18 o   80.641   2.1901   85.053   4.6124   80.618   6.3524   89.998   6.7078   78.446   3.1008   82.885   3.0989 -4.438309 4.383863 
1 1 1   -9   -7   19 o  118.359   2.3122  183.293   7.1469  193.074   10.421  174.607   9.8200  121.350   3.2884  115.405   3.2583 5.944901 4.629254 
1 1 1   -9   -7   20 o  166.620   3.0296  363.970   13.183  378.263   16.780  340.927   21.306  169.668   3.7871  160.676   5.0775 8.991959 6.334276 
1 1 1   -9   -6    1 o  239.896   3.7070  752.428   23.224  769.032   33.473  737.017   32.248  242.370   5.2884  237.281   5.2042 5.088898 7.419646 
1 1 1   -9   -6    2 o  141.489   2.9618  261.612   10.944  270.758   15.783  253.143   15.188  143.883   4.2003  139.125   4.1803 4.758118 5.926024 
1 1 1   -9   -6    3 f  299.246   6.0344  1173.17   47.158  1173.17   47.158   0.0000   0.0000  299.246   6.0344  ?   ?  0.000000 6.034392 
1 1 1   -9   -6    4 o  202.005   3.3635  533.397   17.744  550.972   25.628  517.214   24.591  205.195   4.7825  198.814   4.7364 6.381516 6.730900 
1 1 1   -9   -6    5 o   73.197   2.8207   70.016   5.3920   68.139   7.5113   72.011   7.7451   72.070   4.0066   74.095   4.0176 -2.024529 5.674031 
1 1 1   -9   -6    7 o  184.563   3.1594  445.305   15.228  423.005   20.624  472.039   22.581  179.786   4.3926  189.904   4.5532 -10.11874 6.326631 
1 1 1   -9   -6    8 o   68.915   3.8447   62.326   6.8920   62.326   6.8920   0.0000   0.0000   68.915   3.8447  ?   ?  0.000000 3.844736 
1 1 1   -9   -6   10 o  232.879   3.5248  709.594   21.437  722.178   30.682  697.592   29.963  234.692   5.0061  230.669   4.9740 4.023468 7.056986 
1 1 1   -9   -6   11 o   64.593   2.5618   54.547   4.3214   54.113   6.0698   54.993   6.1538   64.193   3.6356   64.713   3.6562 -0.5198059 5.156130 
1 1 1   -9   -6   12 o  154.360   2.8098  311.645   11.327  307.030   15.779  316.552   16.270  153.088   3.9467  155.436   4.0081 -2.347656 5.625082 
1 1 1   -9   -6   13 o  171.348   2.9214  384.141   13.073  398.095   18.879  371.286   18.120  174.256   4.1485  168.290   4.1229 5.965546 5.848848 
1 1 1   -9   -6   14 o  107.198   2.4910  150.284   6.9737  143.548   9.5500  157.979   10.207  104.690   3.4930  109.820   3.5591 -5.129906 4.986845 
1 1 1   -9   -6   15 o   60.277   2.3675   47.515   3.7268   49.831   5.2492   45.162   5.2919   61.599   3.2748   58.612   3.4727 2.986633 4.773305 
1 1 1   -9   -6   16 o   45.395   2.4361   27.031   2.8775   21.640   3.8323   33.999   4.3566   40.466   3.6662   50.840   3.2992 -10.37390 4.932083 
1 1 1   -9   -6   17 o  145.458   2.6120  276.865   9.9222  276.689   13.911  277.047   14.156  145.262   3.6671  145.346   3.7295 -0.8331299E-01 5.230357 
1 1 1   -9   -6   18 o   34.293   2.5266   15.472   2.2469   13.574   3.0730   17.652   3.2935   31.951   3.7545   36.528   3.4952 -4.576963 5.129566 
1 1 1   -9   -6   19 o   62.652   2.1931   51.345   3.5883   55.150   5.1184   47.667   5.0320   64.881   3.0208   60.221   3.2112 4.659866 4.408727 
1 1 1   -9   -6   20 o  118.655   2.3055  184.249   7.1440  180.924   10.104  187.573   10.102  117.443   3.2945  119.591   3.2345 -2.148605 4.616876 
1 1 1   -9   -6   21 o   88.053   2.3239  101.501   5.3438   98.032   6.5496  108.408   9.2421   86.473   2.9003   90.788   3.8981 -4.314369 4.858659 
1 1 1   -9   -5    1 o   80.232   2.8944   84.108   6.0645   84.699   8.4273   83.473   8.7340   80.489   4.0092   79.789   4.2064 0.7001801 5.810954 
1 1 1   -9   -5    2 o  275.434   4.0246  991.824   28.949  989.595   40.755  994.093   41.129  274.958   5.6757  275.577   5.7149 -0.6195068 8.054420 
1 1 1   -9   -5    3 o  258.633   3.8549  874.433   26.037  860.668   36.233  889.131   37.441  256.448   5.4102  260.644   5.5006 -4.196167 7.715342 
1 1 1   -9   -5    4 o   65.387   2.9447   55.866   5.0284   59.946   7.2353   52.055   6.9933   67.586   4.1189   62.949   4.2795 4.637123 5.939628 
1 1 1   -9   -5    5 o  127.219   2.8292  211.473   9.3995  206.026   13.096  217.258   13.498  125.529   3.9950  128.904   4.0098 -3.375687 5.660237 
1 1 1   -9   -5    6 o  178.046   4.4114  414.652   20.512  414.652   20.512   0.0000   0.0000  178.046   4.4114  ?   ?  0.000000 4.411428 
1 1 1   -9   -5    7 o  295.763   4.1769  1144.20   32.262  1156.40   46.031  1132.43   45.230  297.073   5.9332  293.986   5.8912 3.087006 8.361161 
1 1 1   -9   -5   10 o  163.536   2.9348  349.654   12.534  336.265   17.180  364.890   18.326  160.277   4.1045  166.950   4.2034 -6.672592 5.874972 
1 1 1   -9   -5   11 o  141.219   2.7667  260.744   10.203  261.043   14.372  260.441   14.488  141.209   3.8973  141.043   3.9334 0.1663055 5.537159 
1 1 1   -9   -5   12 o   18.069   4.6773   4.4419   2.2243   2.7909   3.1139   6.1619   3.1783   16.020   5.7941   21.280   5.6314 -5.260439 8.079869 
1 1 1   -9   -5   13 o  147.585   2.7679  284.899   10.668  272.453   14.509  299.548   15.741  144.209   3.8525  151.193   3.9865 -6.983276 5.543878 
1 1 1   -9   -5   14 o   89.964   3.4241  105.985   8.0447  105.985   8.0447   0.0000   0.0000   89.964   3.4241  ?   ?  0.000000 3.424071 
1 1 1   -9   -5   15 o  155.294   2.7746  315.539   11.253  307.116   15.552  324.794   16.302  153.057   3.8908  157.389   3.9661 -4.331406 5.555948 
1 1 1   -9   -5   16 o  162.474   2.8022  345.476   11.890  331.187   16.203  362.146   17.501  158.910   3.9044  166.147   4.0334 -7.237137 5.613637 
1 1 1   -9   -5   17 o   64.390   2.3489   54.230   3.9499   54.472   5.4832   53.970   5.6946   64.400   3.2710   64.085   3.4150 0.3147278 4.728805 
1 1 1   -9   -5   18 o  129.923   2.5179  220.872   8.5433  227.768   12.256  214.353   11.916  131.798   3.5607  127.857   3.5686 3.941299 5.041168 
1 1 1   -9   -5   19 f  168.339   2.7819  371.049   12.230  362.176   17.005  380.555   17.602  166.089   3.9205  170.242   3.9591 -4.152863 5.571813 
1 1 1   -9   -5   20 o   78.081   2.2448   79.772   4.5774   77.164   6.5605   82.246   6.3898   76.705   3.2751   79.210   3.0889 -2.504776 4.501952 
1 1 1   -9   -5   21 o   27.535   2.4004   10.002   1.7089   9.4365   2.9786   10.279   2.0864   26.403   4.4799   27.852   2.9114 -1.449080 5.342845 
1 1 1   -9   -5   22 o  112.304   2.2308  165.145   6.5426  175.828   9.8745  156.786   8.7351  115.696   3.2682  109.291   3.0605 6.404488 4.477436 
1 1 1   -9   -5   23 o   69.093   2.2653   62.561   4.0874   64.962   5.1434   58.445   6.7337   70.340   2.8000   66.438   3.8981 3.902679 4.799483 
1 1 1   -9   -4    1 o  206.018   3.4127  554.649   18.361  549.150   25.551  560.521   26.402  204.916   4.7746  207.020   4.8835 -2.103271 6.829786 
1 1 1   -9   -4    2 o   80.749   2.8620   85.188   6.0354   77.873   8.3058   93.371   8.7849   77.070   4.1419   84.516   3.9802 -7.446304 5.744304 
1 1 1   -9   -4    3 o   70.335   2.8767   64.634   5.2840   68.228   7.5345   61.154   7.4125   72.134   4.0155   68.267   4.1778 3.866844 5.794736 
1 1 1   -9   -4    4 o  320.421   4.4557  1342.49   37.284  1376.86   54.088  1311.38   51.466  324.258   6.3872  316.475   6.2271 7.782928 8.920421 
1 1 1   -9   -4    5 o  266.021   3.9093  925.089   27.159  933.075   38.711  917.349   38.113  267.014   5.5515  264.759   5.5122 2.255402 7.823234 
1 1 1   -9   -4    6 o  292.440   4.1662  1118.23   31.818  1150.55   46.173  1089.00   43.907  296.423   5.9646  288.404   5.8296 8.019043 8.340343 
1 1 1   -9   -4    7 o  239.867   5.1602  753.032   32.325   0.0000   0.0000  753.032   32.325  ?   ?   239.867   5.1602 0.000000 5.160232 
1 1 1   -9   -4   10 o  110.481   2.6479  159.533   7.6399  169.320   11.071  150.635   10.556  113.767   3.7262  107.304   3.7671 6.463013 5.298644 
1 1 1   -9   -4   11 o  133.778   2.7371  233.962   9.5626  233.988   13.407  233.935   13.643  133.709   3.8395  133.689   3.9078 0.2064514E-01 5.478354 
1 1 1   -9   -4   12 o   21.698   4.2753   6.3832   2.3365   4.6116   3.3026   8.1583   3.3059   18.886   5.9762   24.462   5.3259 -5.575775 8.004992 
1 1 1   -9   -4   13 o  123.137   2.6246  198.282   8.4402  196.058   11.786  200.623   12.093  122.356   3.6884  123.768   3.7412 -1.410965 5.253701 
1 1 1   -9   -4   14 o  106.661   2.5351  148.780   7.0613  148.868   9.8435  148.686   10.135  106.615   3.5354  106.540   3.6428 0.7495880E-01 5.076288 
1 1 1   -9   -4   15 o   87.858   2.4560  100.951   5.6351   97.054   7.7773  105.258   8.1762   86.080   3.4597   89.642   3.4926 -3.561920 4.916016 
1 1 1   -9   -4   16 o   89.405   2.4252  104.549   5.6624  101.159   7.8404  108.244   8.1864   87.871   3.4166   90.893   3.4488 -3.022102 4.854636 
1 1 1   -9   -4   17 f  114.899   2.5161  172.720   7.5498  170.396   10.529  175.180   10.832  114.015   3.5361  115.598   3.5881 -1.583138 5.037643 
1 1 1   -9   -4   18 o   63.191   2.4962   52.246   4.1193   53.415   5.8239   51.077   5.8272   63.734   3.5126   62.309   3.5964 1.425495 5.027164 
1 1 1   -9   -4   19 o   51.347   2.5517   34.507   3.4217   33.587   4.9411   35.354   4.7431   50.450   3.7777   51.801   3.5271 -1.351177 5.168314 
1 1 1   -9   -4   20 o   35.564   3.0016   16.692   2.7617   15.999   4.1017   17.267   3.7354   34.548   4.6654   36.025   4.0400 -1.476765 6.171554 
1 1 1   -9   -4   21 o   56.602   2.2453   41.933   3.3190   41.000   5.2752   42.544   4.2700   55.746   3.6435   56.898   2.8831 -1.151627 4.646254 
1 1 1   -9   -4   22 o  105.221   2.3187  144.997   6.3714  138.015   9.3099  151.148   8.7382  102.466   3.4791  107.300   3.1183 -4.834869 4.672099 
1 1 1   -9   -4   23 o   60.415   2.1579   47.814   3.4047   54.474   5.5148   43.712   4.3279   64.267   3.2969   57.694   2.8725 6.572124 4.372730 
1 1 1   -9   -4   24 o   55.656   2.1537   40.621   3.1304   39.392   4.8204   41.517   4.1165   54.531   3.4018   56.183   2.8056 -1.651192 4.409535 
1 1 1   -9   -4   25 o   46.761   2.1375   28.702   2.6103   27.300   3.9282   29.811   3.4931   45.314   3.3430   47.480   2.8300 -2.165672 4.380009 
1 1 1   -9   -4   26 o   16.563   3.1936   3.7526   1.3313   4.3384   2.3363   3.4708   1.6201   17.657   4.8959   15.825   3.9364 1.831811 6.282138 
1 1 1   -9   -4   27 o   24.659   2.4715   8.1047   1.5702   3.8939   2.3802   11.349   2.0893   16.766   5.0332   29.153   2.7778 -12.38737 5.748843 
1 1 1   -9   -4   28 o   31.628   2.5227   13.324   2.0663   9.7609   2.5443   20.227   3.5415   26.697   3.7529   38.681   3.5453 -11.98431 5.162715 
1 1 1   -9   -3    1 o   95.432   2.8457  118.981   7.0923  113.269   9.8250  125.194   10.248   93.090   4.0415   97.868   4.0097 -4.778442 5.693097 
1 1 1   -9   -3    2 o  201.484   3.3694  530.461   17.729  524.963   24.883  536.130   25.267  200.366   4.7553  202.485   4.7783 -2.118576 6.741303 
1 1 1   -9   -3    3 o  227.095   3.5778  673.961   21.219  677.190   30.185  670.805   29.834  227.545   5.0796  226.472   5.0443 1.072662 7.158723 
1 1 1   -9   -3    4 o  212.393   4.8738  589.955   27.034  589.955   27.034   0.0000   0.0000  212.393   4.8738  ?   ?  0.000000 4.873836 
1 1 1   -9   -3    5 o   66.563   2.9003   57.886   5.0416   59.993   7.2290   55.891   7.0349   67.619   4.1132   65.254   4.1497 2.364822 5.842817 
1 1 1   -9   -3    6 o  569.229   7.1940  4246.95  106.943  4295.24  153.264  4201.13  149.294  571.340   10.272  565.111   10.116 6.228455 14.41691 
1 1 1   -9   -3    7 o  154.708   4.1941  312.966   16.945  312.966   16.945   0.0000   0.0000  154.708   4.1941  ?   ?  0.000000 4.194073 
1 1 1   -9   -3   10 o  216.208   3.3935  611.278   19.161  596.965   26.476  627.018   27.764  213.513   4.7483  218.807   4.8588 -5.293900 6.793694 
1 1 1   -9   -3   11 o  111.773   2.6365  163.302   7.6960  160.470   10.762  166.267   11.010  110.743   3.7211  112.724   3.7400 -1.981331 5.275836 
1 1 1   -9   -3   12 o   79.625   2.5816   82.885   5.3683   80.930   7.5238   84.912   7.6619   78.633   3.6639   80.545   3.6425 -1.912605 5.166406 
1 1 1   -9   -3   13 f   56.123   2.7062   41.192   3.9665   39.875   5.5263   42.591   5.6964   55.041   3.8693   56.894   3.8567 -1.853554 5.463056 
1 1 1   -9   -3   14 o  149.815   2.8036  293.620   10.969  285.916   15.139  302.134   15.915  147.705   3.9246  151.823   4.0141 -4.118576 5.613875 
1 1 1   -9   -3   15 o  119.097   2.6072  185.535   8.1092  184.032   11.366  187.093   11.573  118.512   3.6723  119.489   3.7088 -0.9772186 5.219315 
1 1 1   -9   -3   16 o   47.856   2.7174   30.064   3.3821   32.285   4.7529   27.786   4.8138   49.491   3.7042   45.844   4.0629 3.646690 5.498026 
1 1 1   -9   -3   17 o  134.194   2.6689  235.658   9.3534  237.307   13.316  234.052   13.141  134.514   3.7906  133.592   3.7667 0.9220581 5.343859 
1 1 1   -9   -3   18 o   87.906   3.6139  101.336   8.2965  101.336   8.2965   0.0000   0.0000   87.906   3.6139  ?   ?  0.000000 3.613949 
1 1 1   -9   -3   19 o  148.844   2.7869  290.086   10.833  290.137   15.492  290.038   15.154  148.643   3.9909  148.635   3.9040 0.7247925E-02 5.582909 
1 1 1   -9   -3   20 o   34.944   3.2549   16.149   2.9362   18.220   4.6626   14.788   3.7798   36.849   4.9721   33.229   4.4689 3.619843 6.685326 
1 1 1   -9   -3   21 o  169.656   2.8586  377.284   12.665  395.326   19.294  363.622   16.789  173.260   4.2641  166.293   3.8660 6.967209 5.755728 
1 1 1   -9   -3   22 o   32.257   2.7948   13.747   2.3310   20.102   4.5319   11.460   2.7182   38.755   4.5653   29.300   3.6301 9.454655 5.832676 
1 1 1   -9   -3   23 o   19.255   3.7469   5.0523   1.8163   5.8044   3.8945   4.8432   2.0533   20.807   6.4758   18.774   4.2828 2.032871 7.763934 
1 1 1   -9   -3   24 o   60.134   2.3480   47.461   3.6874   39.877   5.5886   53.307   4.9070   54.733   3.9361   63.636   2.9527 -8.903248 4.920533 
1 1 1   -9   -3   25 o   7.6944   3.4352  -0.5671   1.4067  -0.5169   3.0738  -0.5803   1.5821   11.910   5.2072   8.2199   3.6584 3.690255 6.363895 
1 1 1   -9   -3   26 o   11.823   4.0536   1.7223   1.5087   4.2231   3.0620   0.9205   1.7338   17.755   5.7685   10.729   4.2205 7.025429 7.147567 
1 1 1   -9   -3   27 o   41.300   2.4897   22.603   2.6727   20.201   4.1734   24.273   3.4800   38.505   4.2195   42.621   3.1488 -4.116257 5.264901 
1 1 1   -9   -3   28 o   70.142   2.3229   65.014   4.2551   53.239   5.9865   77.038   6.0492   62.823   3.6648   76.029   3.0467 -13.20579 4.765780 
1 1 1   -9   -2    1 o  211.198   3.4607  582.848   19.088  574.865   26.621  591.294   27.382  209.674   4.8618  212.645   4.9308 -2.970749 6.924571 
1 1 1   -9   -2    2 o  176.558   3.1762  407.289   14.645  406.830   20.643  407.754   20.781  176.406   4.4808  176.605   4.5057 -0.1990051 6.354420 
1 1 1   -9   -2    3 o  250.127   3.7851  817.639   24.724  819.434   35.038  815.860   34.893  250.292   5.3605  249.746   5.3500 0.5455933 7.573427 
1 1 1   -9   -2    4 o   69.609   2.9077   63.304   5.2859   60.387   7.3698   66.394   7.5855   67.839   4.1802   71.151   4.0997 -3.311966 5.855067 
1 1 1   -9   -2    5 o   91.470   3.9856  109.364   9.5208   0.0000   0.0000  109.364   9.5208  ?   ?    91.470   3.9856 0.000000 3.985643 
1 1 1   -9   -2    6 o  345.203   4.7106  1558.43   42.467  1580.01   60.865  1537.96   59.280  347.306   6.7106  342.668   6.6243 4.638672 9.429379 
1 1 1   -9   -2    7 o  210.777   3.4009  580.626   18.720  591.173   26.789  570.560   26.171  212.587   4.8253  208.850   4.7983 3.737000 6.804933 
1 1 1   -9   -2   11 o  122.730   2.7354  196.899   8.7672  194.264   12.246  199.671   12.557  121.841   3.8486  123.522   3.8928 -1.680695 5.474060 
1 1 1   -9   -2   12 o  118.052   2.6846  182.203   8.2766  179.448   11.488  185.177   11.935  117.085   3.7570  118.933   3.8426 -1.847679 5.374019 
1 1 1   -9   -2   13 o  132.048   2.7348  228.035   9.4311  228.146   13.251  227.922   13.426  131.981   3.8446  131.910   3.8973 0.7026672E-01 5.474447 
1 1 1   -9   -2   14 o   23.767   4.5437   7.6582   2.7174   7.3027   3.6124   8.1216   4.1243   23.118   5.9488   24.381   6.3973 -1.262405 8.735817 
1 1 1   -9   -2   15 o   94.346   2.5878  116.431   6.3760  111.428   8.7124  122.200   9.3561   92.221   3.6175   96.567   3.7100 -4.346344 5.181746 
1 1 1   -9   -2   16 o  123.896   2.6831  200.852   8.6813  197.110   12.110  204.808   12.451  122.612   3.7820  124.979   3.8149 -2.366646 5.371882 
1 1 1   -9   -2   17 o  166.781   2.9424  364.183   12.816  344.593   17.477  386.969   18.849  162.022   4.1305  171.680   4.2041 -9.657272 5.893672 
1 1 1   -9   -2   18 o  249.530   3.6800  816.703   23.981  788.041   32.831  849.485   35.112  244.591   5.1399  253.880   5.2958 -9.288391 7.379974 
1 1 1   -9   -2   19 f   98.428   2.6300  126.818   6.7602  122.467   9.6194  131.064   9.5025   96.592   3.8134   99.948   3.6405 -3.355835 5.272152 
1 1 1   -9   -2   20 o   26.333   4.5463   9.3856   3.0135   5.4535   4.5644   12.424   4.0122   20.898   7.0512   30.251   5.2703 -9.352596 8.803123 
1 1 1   -9   -2   21 o  128.934   2.6734  217.809   9.0017  192.692   12.687  243.273   12.774  121.014   4.0144  136.075   3.5947 -15.06135 5.388652 
1 1 1   -9   -2   22 o  177.547   2.9883  413.699   13.856  429.286   21.070  401.822   18.392  180.298   4.4748  174.619   4.0331 5.678757 6.024093 
1 1 1   -9   -2   23 o   40.938   5.2634   22.656   5.4969   22.656   5.4969   0.0000   0.0000   40.938   5.2634  ?   ?  0.000000 5.263430 
1 1 1   -9   -2   24 o   19.819   4.0164   5.3899   2.0076   5.7130   4.3921   5.3045   2.2573   20.841   6.9154   19.586   4.5067 1.255039 8.254243 
1 1 1   -9   -2   25 o   74.723   2.4949   73.452   4.8686   72.518   7.7578   74.059   6.2534   73.698   4.0463   74.853   3.1990 -1.154465 5.158116 
1 1 1   -9   -2   26 o   26.999   3.3552   9.8169   2.3147   13.063   4.5105   8.6564   2.6969   30.407   5.8930   25.091   4.2687 5.315958 7.276626 
1 1 1   -9   -2   27 o   25.529   3.3628   8.8298   2.1874   9.3646   3.9397   8.5915   2.6300   25.459   6.0202   24.937   4.1868 0.5214863 7.332986 
1 1 1   -9   -2   28 o   33.780   3.0655   15.337   2.6748   15.675   4.3012   15.123   3.4155   33.354   5.1001   33.209   4.0203 0.1452980 6.494102 
1 1 1   -9   -1    2 o   82.747   2.8734   89.449   6.2093   88.733   8.7762   90.165   8.7863   82.395   4.0786   83.058   4.0507 -0.6627274 5.748328 
1 1 1   -9   -1    3 o  126.682   2.8808  209.657   9.5307  211.071   13.568  208.280   13.391  127.077   4.0884  126.235   4.0619 0.8423157 5.763139 
1 1 1   -9   -1    5 o  301.150   4.2720  1185.61   33.597  1138.14   45.606  1241.94   49.683  294.899   5.9218  308.023   6.1763 -13.12381 8.556554 
1 1 1   -9   -1    6 o  149.959   2.9611  293.814   11.596  292.764   16.266  294.900   16.537  149.647   4.1621  150.189   4.2162 -0.5423431 5.924478 
1 1 1   -9   -1    7 o  385.002   5.1301  1939.34   51.581  1913.77   71.842  1966.55   74.102  382.087   7.1998  387.293   7.3265 -5.206116 10.27207 
1 1 1   -9   -1    8 o   51.442   3.8607   34.792   5.1486   35.932   8.9899   34.236   6.2807   51.918   6.7934   50.932   4.7778 0.9859352 8.305270 
1 1 1   -9   -1   14 o   61.091   4.2365   49.175   6.7172   0.0000   0.0000   49.175   6.7172  ?   ?    61.091   4.2365 0.000000 4.236485 
1 1 1   -9   -1   16 o   62.551   2.7750   51.205   4.5331   51.374   6.4574   51.041   6.3650   62.456   3.9798   62.258   3.9351 0.1981697 5.596743 
1 1 1   -9   -1   17 o   24.752   4.7001   8.3187   2.9270   4.5864   4.1642   11.963   4.1150   19.517   6.7319   29.663   5.5151 -10.14588 8.702633 
1 1 1   -9   -1   18 o   97.872   2.7428  125.397   7.0105  119.889   9.8327  131.091   9.9981   95.569   3.9397   99.949   3.8304 -4.379234 5.494830 
1 1 1   -9   -1   19 o   96.968   2.7228  123.114   6.8950  117.428   9.9673  128.331   9.5482   94.549   4.0367   98.888   3.6973 -4.339508 5.474021 
1 1 1   -9   -1   20 o   79.586   2.8181   82.983   5.8572   80.000   8.6633   85.495   7.9493   77.859   4.2771   80.675   3.7731 -2.816460 5.703446 
1 1 1   -9   -1   21 o   36.721   3.1692   17.823   3.0094   11.734   5.3512   20.640   3.6394   29.056   7.1102   39.476   3.5688 -10.42065 7.955573 
1 1 1   -9   -1   22 o  111.816   2.6342  163.923   7.6922  160.374   11.896  166.473   10.084  110.273   4.1310  112.524   3.4315 -2.250351 5.370301 
1 1 1   -9   -1   23 o   30.461   6.0558   12.853   4.6477   6.2454   7.5618   16.864   5.8921   23.866   8.9585   34.818   6.7233 -10.95237 11.20082 
1 1 1   -9    0    1 o  247.531   5.3632  801.398   34.670  801.398   34.670   0.0000   0.0000  247.531   5.3632  ?   ?  0.000000 5.363239 
1 1 1   -9    0    2 o  287.353   4.1522  1079.28   31.159  1086.84   44.295  1071.86   43.839  288.212   5.8850  286.221   5.8650 1.991638 8.308549 
1 1 1   -9    0    3 o   73.824   2.8810   71.199   5.5543   66.161   7.6547   76.801   8.0720   71.025   4.1449   76.548   4.0523 -5.522820 5.796647 
1 1 1   -9    0    4 o  276.178   5.7277  997.984   41.311  997.984   41.311   0.0000   0.0000  276.178   5.7277  ?   ?  0.000000 5.727675 
1 1 1   -9    0    5 o  118.024   2.8560  181.984   8.8028  177.360   12.255  186.914   12.653  116.484   4.0285  119.579   4.0517 -3.095505 5.713593 
1 1 1   -9    0    7 o   75.101   2.8498   73.694   5.5892   74.632   7.9137   72.761   7.8951   75.447   4.0311   74.489   4.0740 0.9574814 5.731205 
1 1 1   -9    0    8 o  169.397   4.3856  375.326   19.401  375.326   19.401   0.0000   0.0000  169.397   4.3856  ?   ?  0.000000 4.385641 
1 1 1   -9    0    9 o   36.508   5.5871   17.860   5.1573   0.0000   0.0000   17.860   5.1573  ?   ?    36.508   5.5871 0.000000 5.587061 
1 1 1   -9    0   10 o  162.865   3.0344  346.754   12.906  346.256   18.200  347.258   18.304  162.654   4.2847  162.888   4.3028 -0.2334747 6.072296 
1 1 1   -9    0   11 o  116.322   2.7850  176.889   8.4603  178.933   12.014  174.878   11.916  116.924   3.9346  115.591   3.9473 1.333260 5.573347 
1 1 1   -9    0   12 o  157.355   2.9818  323.844   12.253  319.789   17.137  328.085   17.527  156.242   4.2000  158.251   4.2411 -2.008652 5.968822 
1 1 1   -9    0   13 o  225.672   7.3202  672.743   43.142  672.743   43.142   0.0000   0.0000  225.672   7.3202  ?   ?  0.000000 7.320236 
1 1 1   -9    0   17 o  167.311   6.7270  370.912   29.392  370.912   29.392   0.0000   0.0000  167.311   6.7270  ?   ?  0.000000 6.726957 
1 1 1   -9    0   18 o  103.817   2.9398  141.159   7.9704  146.537   11.629  136.394   10.946  105.608   4.2164  101.903   4.1131 3.705254 5.890304 
1 1 1   -9    0   19 o   82.325   2.9248   88.785   6.2882   89.839   9.4925   87.962   8.3941   82.525   4.4206   81.836   3.9277 0.6891174 5.913403 
1 1 1   -9    0   20 f   48.905   3.4410   31.545   4.3667   31.910   6.7565   31.283   5.7225   48.840   5.3869   48.515   4.5705 0.3244858 7.064599 
1 1 1   -9    0   21 o   75.948   3.3436   75.745   6.6316   0.0000   0.0000   75.745   6.6316  ?   ?    75.948   3.3436 0.000000 3.343580 
1 1 1   -9    0   22 f   36.120   3.2257   17.278   3.0107   19.292   5.9890   16.597   3.4828   37.497   6.3421   35.289   3.8411 2.207920 7.414618 
1 1 1   -9    0   23 o   40.580   3.0754   21.786   3.2350   21.890   6.3293   21.749   3.7637   39.885   6.2845   40.449   3.6006 -0.5634003 7.242862 
1 1 1   -9    0   24 o   77.291   2.6469   78.586   5.3427   81.776   8.9996   76.850   6.6392   78.210   4.4244   76.267   3.3334 1.942581 5.539537 
1 1 1   -9    0   25 o   12.023   4.5615   1.4149   1.9726   2.0581   4.7545   1.2812   2.1680   16.989   6.8851   12.169   4.7389 4.820604 8.358270 
1 1 1   -9    0   26 o   35.716   3.2247   17.069   2.9754   23.617   5.7646   14.692   3.4739   41.220   5.4917   32.850   4.1414 8.370178 6.878220 
1 1 1   -9    0   27 o   13.202   4.7254   2.0853   2.0652  -0.1407   4.1921   2.7986   2.3731   14.032   6.1094   14.770   5.0827 -0.7378626 7.947270 
1 1 1   -9    0   28 o   46.715   3.0429   29.276   3.6920   23.922   5.6841   33.184   4.8558   41.020   5.4403   49.392   3.7935 -8.371929 6.632345 
1 1 1   -9    0   29 o   29.913   3.7298   12.334   2.8504   10.195   4.1268   14.287   3.9416   26.039   6.1642   31.647   4.9298 -5.607716 7.893033 
1 1 1   -9    1    1 o  118.244   4.1398  182.751   12.783  182.751   12.783   0.0000   0.0000  118.244   4.1398  ?   ?  0.000000 4.139765 
1 1 1   -9    1    2 o  236.926   3.6850  733.572   22.801  758.232   33.104  711.314   31.450  240.775   5.2647  233.214   5.1638 7.560883 7.374445 
1 1 1   -9    1    3 o  464.128   6.0258  2819.05   73.038  2763.60  100.837  2880.25  105.934  459.058   8.4112  468.587   8.6567 -9.528473 12.07007 
1 1 1   -9    1    4 o  300.449   4.2854  1180.08   33.624  1179.51   47.463  1180.66   47.642  300.201   6.0540  300.345   6.0740 -0.1438904 8.575850 
1 1 1   -9    1    5 o  245.997   5.3410  791.698   34.312   0.0000   0.0000  791.698   34.312  ?   ?   245.997   5.3410 0.000000 5.340995 
1 1 1   -9    1    6 o  402.329   5.3388  2118.01   56.094  2068.68   77.250  2173.04   81.586  397.227   7.4467  407.072   7.6745 -9.845459 10.69349 
1 1 1   -9    1    7 f  329.333   4.5602  1418.61   39.220  1441.46   56.419  1397.25   54.559  331.685   6.5133  326.579   6.3972 5.106506 9.129450 
1 1 1   -9    1    8 f  126.490   2.8770  209.080   9.5037  207.111   13.421  211.061   13.460  125.844   4.0837  127.040   4.0570 -1.195610 5.756358 
1 1 1   -9    1    9 o   73.872   4.1362   71.615   7.9475   0.0000   0.0000   71.615   7.9475  ?   ?    73.872   4.1362 0.000000 4.136215 
1 1 1   -9    1   10 o   52.839   4.5929   36.833   6.2747   36.833   6.2747   0.0000   0.0000   52.839   4.5929  ?   ?  0.000000 4.592940 
1 1 1   -9    1   11 o  141.240   2.9157  260.841   10.755  257.542   15.080  264.256   15.343  140.248   4.1172  142.063   4.1355 -1.814728 5.835546 
1 1 1   -9    1   12 o  106.743   2.7987  149.008   7.8017  142.187   10.740  156.627   11.352  104.193   3.9470  109.354   3.9751 -5.160324 5.601788 
1 1 1   -9    1   13 o  146.485   2.9391  280.746   11.244  282.254   15.916  279.242   15.886  146.734   4.1535  145.947   4.1679 0.7870636 5.884156 
1 1 1   -9    1   14 o   17.153   5.7163   3.6591   2.9998   2.9222   4.6153   4.1982   3.9474   18.109   6.9517   18.837   6.5511 -0.7280922 9.552185 
1 1 1   -9    1   15 o   80.245   2.8265   84.271   5.9233   83.769   8.5888   84.727   8.1799   79.799   4.1356   80.381   3.8967 -0.5823441 5.682198 
1 1 1   -9    1   16 o   89.965   2.8247  105.948   6.6365  103.416   9.4325  108.430   9.3391   88.765   4.0690   90.907   3.9338 -2.141579 5.659691 
1 1 1   -9    1   17 o   44.195   3.6806   25.795   4.2094   27.192   6.3436   24.696   5.6266   45.081   5.5025   43.007   5.1098 2.074249 7.509111 
1 1 1   -9    1   18 o  177.677   3.2067  413.754   14.879  388.243   20.468  442.349   21.669  171.786   4.5623  183.377   4.5249 -11.59103 6.425654 
1 1 1   -9    1   19 o   26.207   5.8559   9.4414   3.9069   8.3195   6.0911   10.226   5.0923   25.206   8.1310   27.214   7.0931 -2.007206 10.79003 
1 1 1   -9    1   20 o  207.195   3.4818  563.720   18.840  546.144   26.573  581.484   26.714  203.332   5.0043  209.870   4.8742 -6.537476 6.985716 
1 1 1   -9    1   21 o   46.604   3.1350   28.637   3.7934   26.427   7.0590   29.534   4.4980   44.102   6.3087   47.248   3.6743 -3.145878 7.300697 
1 1 1   -9    1   22 o   62.894   2.8761   51.934   4.7239   54.702   8.6672   50.764   5.6343   63.946   5.2359   62.006   3.4937 1.940651 6.294531 
1 1 1   -9    1   23 o   72.896   2.7548   69.844   5.2443   86.502   9.5507   62.653   6.2749   80.546   4.5591   68.817   3.5032 11.72941 5.749595 
1 1 1   -9    1   24 o   10.357   4.3744   0.1695   2.0318   0.8515   5.6394   0.0678   2.1781   17.206   7.2785   10.576   4.5008 6.630093 8.557713 
1 1 1   -9    1   25 o   26.956   3.8900   9.8747   2.6592   7.9173   5.3691   10.511   3.0610   23.737   7.6314   27.692   4.3782 -3.955221 8.798174 
1 1 1   -9    1   26 o   51.150   3.0122   34.826   4.0059   26.884   6.7771   39.091   4.9663   43.613   6.1186   54.010   3.5406 -10.39684 7.069126 
1 1 1   -9    1   27 o   38.623   3.3631   20.107   3.3584   10.989   5.5047   25.512   4.2385   26.890   7.5362   43.370   3.7800 -16.47976 8.431094 
1 1 1   -9    1   28 o   30.547   3.9767   12.881   3.0972   9.7146   4.9912   14.863   3.9496   25.150   7.2202   32.470   4.8026 -7.319801 8.671591 
1 1 1   -9    1   29 o   14.185   5.1860   2.4890   2.5043   3.7155   3.8053   1.5518   3.3262   17.024   6.3619   14.014   5.7286 3.010181 8.560979 
1 1 1   -9    2    1 o  410.753   5.4684  2207.09   58.659  2212.25   82.973  2201.94   82.940  410.858   7.7330  409.897   7.7481 0.9609070 10.94678 
1 1 1   -9    2    3 o  302.409   4.3209  1195.56   34.124  1180.60   47.603  1211.38   48.942  300.336   6.0692  304.214   6.1603 -3.877899 8.647843 
1 1 1   -9    2    4 o  253.574   5.4350  841.272   35.992  841.272   35.992   0.0000   0.0000  253.574   5.4350  ?   ?  0.000000 5.435007 
1 1 1   -9    2    5 o  137.118   2.9778  245.655   10.663  238.758   14.774  253.154   15.405  135.137   4.1863  139.149   4.2392 -4.012192 5.957913 
1 1 1   -9    2    6 o  216.161   3.5000  610.708   19.758  614.488   28.141  607.033   27.748  216.724   4.9720  215.409   4.9326 1.315384 7.003652 
1 1 1   -9    2    7 o  108.662   4.0752  154.401   11.564   0.0000   0.0000  154.401   11.564  ?   ?   108.662   4.0752 0.000000 4.075208 
1 1 1   -9    2    8 o   78.638   2.9459   80.820   6.0498   76.507   8.6055   85.033   8.5067   76.349   4.3338   80.528   4.0581 -4.178642 5.937154 
1 1 1   -9    2    9 o  166.583   4.4309  363.223   19.276  363.223   19.276   0.0000   0.0000  166.583   4.4309  ?   ?  0.000000 4.430947 
1 1 1   -9    2   10 o  177.373   3.1864  411.423   14.760  397.921   20.376  426.332   21.410  174.311   4.4760  180.419   4.5440 -6.107422 6.378263 
1 1 1   -9    2   11 o   47.293   3.5570   29.435   4.3610   25.378   6.0464   33.832   6.2958   43.642   5.4220   50.571   4.8257 -6.928261 7.258472 
1 1 1   -9    2   12 o  196.568   3.3136  505.704   17.010  493.931   23.556  518.532   24.589  194.049   4.6484  198.805   4.7360 -4.756653 6.636040 
1 1 1   -9    2   13 o  164.327   3.0728  353.420   13.187  353.277   18.683  353.562   18.615  164.102   4.3596  164.171   4.3418 -0.6939697E-01 6.152808 
1 1 1   -9    2   14 o  152.427   3.0095  304.123   11.980  296.619   16.788  311.908   17.100  150.348   4.2757  154.179   4.2470 -3.831131 6.026466 
1 1 1   -9    2   15 o   27.536   5.0824   10.288   3.5201   7.0752   5.1511   13.102   4.8216   23.335   7.4720   30.969   6.1784 -7.633936 9.695498 
1 1 1   -9    2   16 o   64.135   3.0750   53.875   5.1503   51.432   7.4362   56.127   7.1402   62.381   4.5970   65.241   4.2133 -2.860023 6.235760 
1 1 1   -9    2   17 o   56.558   3.5086   42.108   5.1566   43.062   7.7396   41.347   6.9151   56.914   5.2669   55.847   4.7876 1.066940 7.117665 
1 1 1   -9    2   18 o   69.849   3.2200   63.956   5.8736   67.899   8.9390   60.960   7.7916   71.641   4.8057   67.936   4.4157 3.705154 6.526303 
1 1 1   -9    2   19 o   98.327   3.0542  126.745   7.8427  130.184   11.999  124.180   10.363   99.399   4.6222   97.176   4.0835 2.223244 6.167652 
1 1 1   -9    2   20 o  138.288   2.9281  250.779   10.575  269.832   17.225  239.256   13.396  142.993   4.6128  134.875   3.8031 8.117371 5.978427 
1 1 1   -9    2   21 o   44.737   3.3920   26.457   3.9334   18.364   7.2669   29.811   4.6780   36.188   7.9101   47.431   3.8087 -11.24307 8.779280 
1 1 1   -9    2   22 o   46.661   3.1746   28.767   3.8455   39.823   7.8846   25.316   4.4049   54.330   5.6392   43.622   3.9081 10.70850 6.861030 
1 1 1   -9    2   23 o   76.748   2.8176   77.508   5.6474   79.994   9.7237   76.243   6.9374   77.250   4.8444   75.962   3.4971 1.287910 5.974780 
1 1 1   -9    2   24 o   59.096   2.9394   46.092   4.5364   44.698   8.1437   46.719   5.4624   57.200   5.5203   59.253   3.5463 -2.053421 6.561258 
1 1 1   -9    2   25 o   53.308   3.0442   37.751   4.2204   25.933   6.8942   44.834   5.3373   42.885   6.3476   57.938   3.5445 -15.05373 7.270171 
1 1 1   -9    2   26 o   17.463   5.2010   4.2692   2.5490   4.6083   5.8139   4.1885   2.8362   20.130   7.7823   17.436   5.5403 2.694820 9.552999 
1 1 1   -9    2   27 o   39.842   3.4060   21.447   3.5099   10.217   5.5718   28.834   4.5192   25.806   7.6904   46.063   3.7904 -20.25767 8.573731 
1 1 1   -9    2   28 o   22.445   5.0963   7.3082   2.9190   5.2415   4.6879   8.6168   3.7305   19.536   7.1025   24.056   5.9671 -4.519382 9.276419 
1 1 1   -9    2   29 o   34.204   3.8668   16.249   3.3934   12.431   4.8515   19.907   4.7481   28.249   6.6810   37.187   5.0173 -8.937529 8.355188 
1 1 1   -9    2   30 o   28.571   8.9337   14.749   7.4021   14.749   7.4021   0.0000   0.0000   28.571   8.9337  ?   ?  0.000000 8.933729 
1 1 1   -9    3    1 o  526.993   6.7644  3637.22   93.096  3531.12  126.996  3760.46  136.872  518.539   9.3781  534.973   9.7969 -16.43469 13.56200 
1 1 1   -9    3    2 o  501.219   6.4594  3289.46   84.550  3326.75  121.165  3254.07  118.040  503.329   9.2179  497.843   9.0791 5.486908 12.93827 
1 1 1   -9    3    3 o  164.702   3.1625  354.454   13.603  370.255   19.815  340.372   18.707  168.273   4.5091  161.343   4.4397 6.929855 6.327985 
1 1 1   -9    3    4 o  128.276   2.9690  214.997   9.9460  225.122   14.462  205.909   13.701  131.219   4.2201  125.496   4.1804 5.722626 5.940165 
1 1 1   -9    3    5 o  426.685   5.6236  2383.13   62.663  2423.62   90.399  2345.69   86.940  429.738   8.0550  422.819   7.8736 6.918518 11.26393 
1 1 1   -9    3    7 o  182.436   3.2579  435.054   15.522  438.373   22.081  431.813   21.824  183.034   4.6195  181.661   4.6002 1.372910 6.519336 
1 1 1   -9    3    8 o  235.223   3.6849  723.626   22.636  716.968   31.825  730.443   32.203  233.954   5.2088  236.140   5.2219 -2.186417 7.375634 
1 1 1   -9    3    9 o   74.898   3.0879   73.347   6.0399   84.210   8.8708   63.958   8.2467   80.093   4.2563   69.739   4.5531 10.35391 6.232720 
1 1 1   -9    3   10 o   74.134   3.4889   71.907   6.7546   71.200   11.450   72.284   8.3654   73.379   6.0281   74.161   4.3382 -0.7818756 7.426888 
1 1 1   -9    3   11 o   60.363   3.2023   47.809   5.0301   41.084   6.8805   55.528   7.3721   55.766   4.7704   64.943   4.3722 -9.177742 6.470932 
1 1 1   -9    3   12 o  164.520   3.1273  354.233   13.436  338.250   18.486  372.133   19.564  160.586   4.4080  168.430   4.4477 -7.844269 6.261991 
1 1 1   -9    3   13 o  196.927   3.3469  507.872   17.212  486.177   23.678  532.182   25.064  192.396   4.7126  201.279   4.7683 -8.883194 6.704093 
1 1 1   -9    3   14 o   82.382   2.9539   88.840   6.3550   94.298   9.2738   84.008   8.7259   84.768   4.1892   79.900   4.1965 4.867714 5.929620 
1 1 1   -9    3   15 o  103.084   2.9205  139.130   7.8622  142.369   11.438  136.228   10.825  104.125   4.2062  101.873   4.0689 2.252129 5.852179 
1 1 1   -9    3   16 o   29.276   7.8683   11.819   6.1449   11.819   6.1449   0.0000   0.0000   29.276   7.8683  ?   ?  0.000000 7.868255 
1 1 1   -9    3   17 o  113.678   3.0448  169.316   9.0391  161.242   12.997  176.878   12.579  110.713   4.4954  116.020   4.1517 -5.307014 6.119245 
1 1 1   -9    3   18 o  103.861   3.0884  141.393   8.3768  144.912   12.607  138.610   11.209  104.903   4.6019  102.672   4.1804 2.230888 6.217165 
1 1 1   -9    3   19 o   42.190   4.5163   23.721   4.8988   15.859   7.7285   29.001   6.3338   33.643   8.7234   46.537   5.3065 -12.89411 10.21062 
1 1 1   -9    3   20 o   89.242   2.8341  104.438   6.6050  110.021   11.296  101.537   8.1421   91.121   4.7633   87.887   3.5475 3.233994 5.939145 
1 1 1   -9    3   21 o   48.587   3.3321   31.188   4.2023   19.911   7.6197   36.117   5.0378   37.626   8.0007   52.232   3.7175 -14.60592 8.822186 
1 1 1   -9    3   22 o  102.177   2.8736  137.248   7.6679  149.746   13.229  130.925   9.4099  106.100   4.7743   99.599   3.6177 6.500938 5.990149 
1 1 1   -9    3   23 o   15.228   5.1938   2.9017   2.4767  -7.1721   5.8261   5.1237   2.7363   12.950   6.1794   19.209   5.2875 -6.259048 8.132869 
1 1 1   -9    3   24 o   53.632   3.0857   38.170   4.3037   35.740   7.7845   39.239   5.1648   50.788   5.9840   54.203   3.6703 -3.414795 7.019969 
1 1 1   -9    3   25 o   20.352   5.1794   5.8641   2.7597   5.7914   5.5378   5.8881   3.1832   21.259   7.7210   20.369   5.7386 0.8899536 9.620065 
1 1 1   -9    3   26 o   30.601   4.0714   12.859   3.1730   10.029   5.8330   14.048   3.7814   25.734   7.9116   31.761   4.7009 -6.027102 9.202763 
1 1 1   -9    3   27 o   49.261   5.1858   34.218   6.5711   34.218   6.5711   0.0000   0.0000   49.261   5.1858  ?   ?  0.000000 5.185764 
1 1 1   -9    3   28 o   29.154   4.6066   12.063   3.3908   0.5500   4.7572   23.952   4.8344   15.054   6.5312   41.303   4.5579 -26.24843 7.964372 
1 1 1   -9    3   29 o   21.001   5.6452   6.6851   3.1628   2.2179   4.4300   11.329   4.5170   15.835   6.5566   26.912   6.5001 -11.07700 9.232503 
1 1 1   -9    3   30 o   20.126   7.0809   6.3436   4.6181   6.3436   4.6181   0.0000   0.0000   20.126   7.0809  ?   ?  0.000000 7.080855 
1 1 1   -9    4    1 o  245.911   3.8044  790.438   24.432  783.146   34.271  797.974   34.840  244.649   5.3640  246.951   5.4022 -2.301544 7.612877 
1 1 1   -9    4    2 o  218.213   3.5667  622.345   20.325  640.862   29.488  605.585   28.054  221.328   5.1017  215.159   4.9928 6.169312 7.138356 
1 1 1   -9    4    3 o   56.004   3.3903   41.140   4.9352   39.675   6.9632   42.619   6.9956   54.853   4.9129   56.884   4.7527 -2.031166 6.835566 
1 1 1   -9    4    4 o  112.682   2.9821  165.915   8.7756  164.294   12.495  167.493   12.328  112.087   4.2685  113.177   4.1710 -1.090065 5.968035 
1 1 1   -9    4    5 o  274.369   4.0601  984.395   29.092  985.346   41.216  983.451   41.068  274.300   5.7537  274.038   5.7385 0.2617798 8.126238 
1 1 1   -9    4    6 o  126.788   2.9749  210.090   9.8501  202.014   13.673  218.803   14.202  124.271   4.2131  129.333   4.2049 -5.061455 5.952404 
1 1 1   -9    4    7 f   58.368   3.3993   44.695   5.1591   42.927   7.3166   46.444   7.2757   57.041   4.9611   59.374   4.7315 -2.333351 6.855606 
1 1 1   -9    4    8 o  109.982   2.9644  158.136   8.5143  162.186   12.158  154.239   11.927  111.315   4.1823  108.552   4.2074 2.763062 5.932439 
1 1 1   -9    4    9 o  101.804   4.1784  135.711   11.109  135.711   11.109   0.0000   0.0000  101.804   4.1784  ?   ?  0.000000 4.178442 
1 1 1   -9    4   10 o   83.839   3.6552   92.017   8.0030   83.476   14.293   95.918   9.6590   79.290   6.9737   85.444   4.3430 -6.154144 8.215421 
1 1 1   -9    4   11 o  151.102   3.0774  298.766   12.144  288.970   16.807  309.467   17.566  148.450   4.3352  153.618   4.3787 -5.168182 6.161745 
1 1 1   -9    4   13 o   84.252   3.0006   92.924   6.6021   99.482   9.6706   87.199   9.0353   87.064   4.2532   81.401   4.2651 5.662903 6.023408 
1 1 1   -9    4   14 o  198.729   3.4097  517.540   17.696  500.521   24.608  535.765   25.465  195.083   4.8301  201.834   4.8312 -6.751358 6.831609 
1 1 1   -9    4   15 o   57.763   3.4794   43.902   5.2242   43.933   7.6123   43.875   7.1826   57.530   5.1203   57.544   4.8241 -0.1387405E-01 7.034829 
1 1 1   -9    4   16 o  103.322   3.0607  139.868   8.2586  141.907   12.177  138.132   11.238  103.869   4.4891  102.526   4.1973 1.343834 6.145708 
1 1 1   -9    4   17 o   41.692   4.4680   23.129   4.7890   14.439   7.2742   29.778   6.3624   32.224   8.5156   47.220   5.2481 -14.99604 10.00290 
1 1 1   -9    4   18 o   66.547   3.5834   58.316   6.2046   56.712   9.5838   59.473   8.1410   65.209   5.6846   67.010   4.6815 -1.801338 7.364204 
1 1 1   -9    4   19 o   45.287   4.4451   27.302   5.1894   18.576   7.8483   34.080   6.9173   36.374   8.4272   50.455   5.3305 -14.08036 9.971578 
1 1 1   -9    4   20 o  100.374   2.8902  132.204   7.5762  135.387   12.660  130.428   9.4565  101.143   4.7929   99.556   3.6372 1.586906 6.016745 
1 1 1   -9    4   21 o   14.484   5.5256   1.9777   2.9046   12.498   7.6837   0.2238   3.1373   29.856   9.0613   12.834   5.4290 17.02182 10.56320 
1 1 1   -9    4   22 o   78.143   2.9671   80.408   6.0551   73.394   10.075   84.374   7.5759   73.827   5.2602   79.881   3.6316 -6.054306 6.392002 
1 1 1   -9    4   23 o   19.240   5.4833   5.1463   2.8889   1.1219   6.4960   6.1385   3.2255   18.425   7.8039   20.918   5.7337 -2.493366 9.683795 
1 1 1   -9    4   24 o   24.544   4.8267   8.4009   2.9835   5.5149   6.2444   9.2546   3.3962   21.585   8.1334   25.667   5.2438 -4.081711 9.677256 
1 1 1   -9    4   25 o   13.254   5.1095   1.7033   2.5007   0.7688   5.8307   1.9139   2.7682   17.023   7.3070   13.946   5.3761 3.077206 9.071643 
1 1 1   -9    4   26 o   23.329   4.8669   7.7526   2.8693   8.9933   5.0730   7.1690   3.4793   24.384   7.3543   22.124   5.9098 2.259956 9.434631 
1 1 1   -9    4   27 o   27.134   4.6091   10.428   3.1493   5.5326   5.1265   13.396   3.9912   20.073   7.4073   30.540   5.1899 -10.46753 9.044511 
1 1 1   -9    4   28 o   24.310   5.2944   8.7358   3.2661   4.9115   4.5989   12.627   4.6392   18.817   7.0015   28.700   6.3571 -9.882687 9.456923 
1 1 1   -9    4   29 o   20.640   5.8225   6.5549   3.2747   8.9080   4.9032   4.6602   4.3998   23.286   7.2693   18.169   6.8308 5.117374 9.975143 
1 1 1   -9    5    2 o  295.548   4.2942  1142.33   33.144  1126.62   46.281  1158.87   47.488  293.287   6.0425  297.444   6.1134 -4.156616 8.595654 
1 1 1   -9    5    3 o   88.357   3.1012  102.028   7.1560   94.110   9.8803  110.763   10.378   84.703   4.4826   92.026   4.3183 -7.322968 6.224272 
1 1 1   -9    5    4 o  157.002   3.1535  322.173   12.930  315.073   18.095  329.581   18.483  155.188   4.4647  158.721   4.4590 -3.532898 6.310027 
1 1 1   -9    5    5 o  315.972   4.4897  1306.48   37.048  1274.37   51.090  1342.08   53.802  311.745   6.2755  319.884   6.4403 -8.139130 8.992184 
1 1 1   -9    5    6 o   98.697   3.0060  127.335   7.7480  131.607   11.139  123.330   10.784  100.283   4.2533   97.079   4.2537 3.204887 6.015371 
1 1 1   -9    5    7 o  141.374   3.0469  261.318   11.249  254.848   15.669  268.199   16.160  139.523   4.3003  143.129   4.3232 -3.606064 6.097800 
1 1 1   -9    5    8 f  210.335   3.5094  578.843   19.277  574.991   27.099  582.788   27.427  209.425   4.9548  210.836   4.9813 -1.410690 7.025910 
1 1 1   -9    5    9 o  149.829   3.0965  293.662   12.116  294.501   17.181  292.833   17.089  149.904   4.3887  149.481   4.3777 0.4237976 6.198789 
1 1 1   -9    5   10 o   79.920   4.4017   84.013   9.1516   84.013   9.1516   0.0000   0.0000   79.920   4.4017  ?   ?  0.000000 4.401732 
1 1 1   -9    5   11 o   55.037   3.4753   39.830   4.9694   40.454   7.2201   39.269   6.8500   55.254   5.0598   54.462   4.8674 0.7914314 7.020941 
1 1 1   -9    5   12 o   28.873   5.4752   11.333   3.9773   8.3278   5.8017   13.998   5.4632   25.163   7.9159   31.950   6.7587 -6.786627 10.40871 
1 1 1   -9    5   13 o  181.839   3.3096  433.194   15.716  426.903   22.232  439.479   22.221  180.204   4.7240  182.857   4.6532 -2.653366 6.630914 
1 1 1   -9    5   14 o  100.362   3.0530  131.933   8.0018  121.067   11.251  143.054   11.382   95.966   4.4895  104.364   4.1762 -8.398186 6.131560 
1 1 1   -9    5   15 o  103.963   3.1091  141.621   8.4412  143.318   12.509  140.202   11.438  104.371   4.5892  103.286   4.2406 1.084312 6.248470 
1 1 1   -9    5   16 o   90.164   3.1989  106.572   7.5324   96.455   10.954  115.648   10.375   85.408   4.9320   93.786   4.2359 -8.377808 6.501325 
1 1 1   -9    5   17 o   59.045   3.8367   45.994   5.8840   46.430   9.2627   45.699   7.6186   58.869   6.1142   58.641   5.0233 0.2275085 7.913104 
1 1 1   -9    5   18 o   83.895   3.5110   92.453   7.6924   95.247   11.758   90.361   10.171   84.661   5.3455   82.609   4.7344 2.052353 7.140611 
1 1 1   -9    5   19 o   70.536   3.6746   65.628   6.7454   62.024   9.9990   68.639   9.1378   68.088   5.6750   71.863   4.8983 -3.774696 7.496565 
1 1 1   -9    5   20 o  169.240   3.2573  376.659   14.396  391.133   22.849  367.130   18.539  171.584   5.0992  166.668   4.2593 4.915756 6.644057 
1 1 1   -9    5   21 o   21.996   5.4507   6.7262   3.1151   16.842   8.2522   5.0451   3.3640   34.126   9.0949   19.370   6.0170 14.75569 10.90509 
1 1 1   -9    5   22 o   74.639   3.0555   73.516   5.9558   79.166   10.756   71.018   7.1524   76.422   5.4246   73.070   3.7609 3.351845 6.600832 
1 1 1   -9    5   23 o   73.620   3.0517   71.703   5.8673   69.091   10.185   73.001   7.1782   71.033   5.5340   73.960   3.7284 -2.926315 6.672798 
1 1 1   -9    5   24 o   35.423   3.9893   17.029   3.6262   17.541   7.2272   16.857   4.1920   34.110   8.2119   34.988   4.7073 -0.8782310 9.465390 
1 1 1   -9    5   25 o   49.727   3.4985   33.308   4.5143   24.267   7.6540   38.131   5.5901   40.198   7.5688   52.939   4.0747 -12.74150 8.595924 
1 1 1   -9    5   26 f   34.141   4.0309   16.071   3.5247   7.4855   5.5732   21.795   4.5502   22.458   7.7857   39.591   4.4797 -17.13266 8.982450 
1 1 1   -9    5   29 o   7.7929   3.8626  -6.3362   2.9642  -8.3561   4.5535  -4.8508   3.9049   9.9059   4.8872   10.199   4.9165 -0.2927094 6.932295 
1 1 1   -9    6    1 o  134.809   3.1135  237.525   10.961  244.292   15.817  231.272   15.205  136.649   4.4322  132.961   4.3788 3.688339 6.230416 
1 1 1   -9    6    2 o  167.371   4.6059  366.577   20.132   0.0000   0.0000  366.577   20.132  ?   ?   167.371   4.6059 0.000000 4.605906 
1 1 1   -9    6    3 o  206.767   3.5209  559.005   19.012  544.930   26.486  573.965   27.307  204.010   4.9714  209.372   4.9942 -5.361908 7.046748 
1 1 1   -9    6    4 o  194.751   3.4309  495.946   17.449  498.872   24.846  493.099   24.511  195.185   4.8744  194.056   4.8367 1.128464 6.866837 
1 1 1   -9    6    5 o  226.759   3.6632  672.622   21.693  666.710   30.426  678.735   30.938  225.561   5.1652  227.580   5.2055 -2.018784 7.333230 
1 1 1   -9    6    6 o  114.308   4.2940  171.089   12.818   0.0000   0.0000  171.089   12.818  ?   ?   114.308   4.2940 0.000000 4.294024 
1 1 1   -9    6    7 o  239.775   3.7759  752.543   23.644  720.899   32.210  789.515   34.816  234.411   5.2616  245.274   5.4355 -10.86331 7.564946 
1 1 1   -9    6    8 o   97.073   3.0749  123.273   7.7951  112.212   10.609  136.254   11.492   92.525   4.3904  101.964   4.3158 -9.438164 6.156457 
1 1 1   -9    6    9 o  115.610   4.3147  175.262   13.027  175.262   13.027   0.0000   0.0000  115.610   4.3147  ?   ?  0.000000 4.314715 
1 1 1   -9    6   10 o  246.868   3.8480  798.820   24.808  803.426   35.392  794.372   34.785  247.095   5.4846  245.721   5.4206 1.374344 7.711329 
1 1 1   -9    6   11 o  138.352   4.3374  251.268   15.671   0.0000   0.0000  251.268   15.671  ?   ?   138.352   4.3374 0.000000 4.337370 
1 1 1   -9    6   12 o  223.790   3.6844  656.657   21.533  673.592   31.418  641.655   29.570  226.153   5.3196  220.793   5.1283 5.359695 7.389029 
1 1 1   -9    6   13 o   80.177   3.2221   84.232   6.7466   86.409   9.7707   82.247   9.3271   80.925   4.6427   78.963   4.5422 1.961700 6.495080 
1 1 1   -9    6   14 o   85.224   3.2204   95.196   7.1674   95.219   10.497   95.176   9.8103   84.918   4.7524   84.959   4.4370 -0.4106140E-01 6.501725 
1 1 1   -9    6   15 o   50.145   4.1074   33.263   5.3316   27.783   8.1419   37.378   7.0546   45.167   7.1399   52.988   5.1636 -7.820599 8.811407 
1 1 1   -9    6   16 o   89.101   3.2946  104.134   7.6662  115.441   12.141   96.637   9.8865   93.412   4.9949   85.565   4.4396 7.847572 6.682793 
1 1 1   -9    6   17 o  118.459   3.3140  184.176   10.252  183.582   15.331  184.656   13.789  117.888   4.9798  118.367   4.4608 -0.4788132 6.685528 
1 1 1   -9    6   18 o   85.062   3.5445   95.128   7.8738   71.575   11.132  118.712   11.139   73.125   5.8788   94.825   4.4980 -21.69946 7.402196 
1 1 1   -9    6   19 o   59.980   3.2893   47.440   5.1328   53.785   10.161   45.267   5.9473   63.113   6.2468   58.465   3.9179 4.647812 7.373763 
1 1 1   -9    6   20 o   91.058   3.0595  109.059   7.2754  106.986   12.672  110.078   8.8858   89.329   5.4582   91.322   3.7258 -1.992935 6.608601 
1 1 1   -9    6   21 o   95.629   3.0787  120.578   7.6886  129.145   13.422  116.395   9.3801   97.929   5.2676   93.706   3.8330 4.223000 6.514596 
1 1 1   -9    6   22 o   86.785   3.0719   99.564   6.9622  100.795   12.135   98.960   8.5004   86.059   5.4273   86.252   3.7737 -0.1938400 6.610311 
1 1 1   -9    6   25 f   31.504   6.2165   14.588   4.9328   0.0000   0.0000   14.588   4.9328  ?   ?    31.504   6.2165 0.000000 6.216489 
1 1 1   -9    6   26 o   15.762   5.4537   3.3396   2.7340   1.3941   4.6720   4.3527   3.3715   15.667   6.6260   17.659   6.0593 -1.991890 8.978862 
1 1 1   -9    6   27 o   29.228   4.8632   12.352   3.5816   5.1953   4.8857   20.665   5.2658   19.200   7.2022   37.464   5.5501 -18.26369 9.092556 
1 1 1   -9    6   28 o   13.994   5.7241   1.7625   3.3236  -6.5049   4.8028   9.3602   4.6041   10.958   5.3229   23.912   6.9550 -12.95393 8.758161 
1 1 1   -9    7    1 o  177.204   3.3474  410.595   15.491  409.544   21.868  411.653   21.947  176.854   4.7349  177.308   4.7396 -0.4542084 6.699485 
1 1 1   -9    7    2 o  105.107   3.1349  144.440   8.6049  132.110   11.801  158.437   12.574  100.453   4.4986  110.016   4.3764 -9.562340 6.276147 
1 1 1   -9    7    3 o  224.313   3.7031  658.264   21.693  643.555   30.096  674.170   31.296  221.587   5.2008  226.783   5.2842 -5.195663 7.414269 
1 1 1   -9    7    4 o   36.241   5.0933   17.552   4.6875   25.323   6.8226   10.604   6.4511   43.485   6.1818   28.113   8.2487 15.37210 10.30806 
1 1 1   -9    7    5 o   69.331   3.4142   62.888   6.1818   64.552   8.8708   61.317   8.6195   70.003   4.8829   68.220   4.8701 1.782951 6.896456 
1 1 1   -9    7    6 o  115.942   3.0881  175.840   9.3502  174.778   13.004  176.978   13.454  115.494   4.3115  116.207   4.4331 -0.7132645 6.184013 
1 1 1   -9    7    7 o  179.150   3.3363  420.071   15.609  425.500   22.304  414.861   21.852  180.088   4.7425  177.829   4.7054 2.258972 6.680753 
1 1 1   -9    7    8 o  137.387   3.1414  247.046   11.271  238.297   15.734  256.270   16.154  134.770   4.4704  139.766   4.4258 -4.996490 6.290627 
1 1 1   -9    7    9 o   76.637   3.2381   76.905   6.4808   76.314   9.2627   77.472   9.0709   76.085   4.6845   76.682   4.5499 -0.5976868 6.530407 
1 1 1   -9    7   10 o  161.122   3.2819  340.037   13.810  328.376   19.357  352.123   19.707  158.080   4.6889  163.714   4.6093 -5.633621 6.575049 
1 1 1   -9    7   11 o  127.989   4.5668  215.284   15.264  217.014   23.557  214.032   20.041  127.738   7.0896  127.313   6.0276 0.4243240 9.305585 
1 1 1   -9    7   12 o   57.534   3.7692   43.616   5.6320   49.358   8.3707   38.867   7.6128   60.964   5.3107   54.014   5.4724 6.950302 7.625650 
1 1 1   -9    7   13 o   57.335   3.8985   43.358   5.8025   46.809   8.6994   40.593   7.7881   59.261   5.6912   55.192   5.4756 4.068630 7.897572 
1 1 1   -9    7   14 o  113.297   3.2637  168.307   9.6566  169.248   14.198  167.497   13.172  113.342   4.7967  112.820   4.4708 0.5222931 6.557176 
1 1 1   -9    7   15 o  136.377   3.2672  243.939   11.636  257.529   17.512  233.194   15.571  139.766   4.7977  133.080   4.4803 6.686142 6.564406 
1 1 1   -9    7   16 o   84.280   3.5415   93.292   7.7948   84.342   11.961   99.899   10.277   79.548   5.7974   86.936   4.5424 -7.387711 7.364967 
1 1 1   -9    7   17 o   29.541   6.8159   12.128   5.1512   6.8991   7.9846   15.856   6.7419   24.946   9.2366   33.655   7.8199 -8.708252 12.10233 
1 1 1   -9    7   18 o   18.423   7.1342   3.0472   4.8923   0.5842   7.6864   4.7244   6.3430   19.879   8.4571   21.576   8.1812 -1.697418 11.76662 
1 1 1   -9    7   19 o   66.794   4.9362   59.615   8.5494   47.115   11.597   74.497   12.653   58.315   7.8112   74.073   6.6106 -15.75799 10.23309 
1 1 1   -9    7   22 o   35.967   4.1272   17.541   3.8064   24.311   8.6309   15.906   4.2412   40.402   8.4518   33.963   4.9255 6.438828 9.782272 
1 1 1   -9    7   23 o   57.488   3.4047   44.238   5.0887   36.574   9.0340   47.800   6.1587   50.259   7.0791   59.499   3.9866 -9.240475 8.124431 
1 1 1   -9    7   24 o   43.229   3.9797   25.506   4.4424   3.7549   7.2598   38.526   5.6168   20.324   8.4024   53.141   4.0784 -32.81736 9.339921 
1 1 1   -9    7   25 o   31.334   4.2631   13.695   3.3979   6.8873   5.4068   18.140   4.3684   21.636   7.6564   35.855   4.7847 -14.21893 9.028489 
1 1 1   -9    7   26 o   9.5054   4.4735  -2.6291   2.8568  -9.8636   4.7664   1.4268   3.5688   9.8879   4.9004   14.174   5.8782 -4.286580 7.652912 
1 1 1   -9    7   27 o   24.105   5.7633   8.9095   3.5789   4.3738   5.1411   13.174   4.9852   18.282   7.2433   28.716   6.7597 -10.43492 9.907506 
1 1 1   -9    7   28 o   11.049   5.0382  -1.2296   3.2174  -2.9789   4.7672   0.2338   4.3601   12.426   5.8260   13.868   6.1275 -1.442048 8.455115 
1 1 1   -9    8    1 o  163.643   3.3219  350.286   14.196  338.326   19.631  363.398   20.554  160.687   4.6781  166.529   4.7263 -5.841599 6.649938 
1 1 1   -9    8    2 o  222.759   3.6973  649.417   21.509  648.250   30.337  650.596   30.500  222.307   5.2254  222.706   5.2442 -0.3982544 7.403169 
1 1 1   -9    8    3 o  187.267   3.4763  458.896   17.001  448.936   23.658  469.531   24.448  185.029   4.8960  189.217   4.9474 -4.187927 6.960443 
1 1 1   -9    8    4 o  148.899   3.2167  290.074   12.508  282.478   17.378  298.240   18.018  146.794   4.5332  150.828   4.5744 -4.034363 6.440116 
1 1 1   -9    8    6 o   88.804   3.1701  103.215   7.3520   96.873   10.197  110.081   10.610   85.805   4.5668   91.608   4.4351 -5.802841 6.365987 
1 1 1   -9    8    8 o  187.570   3.4499  460.934   16.899  458.972   23.939  462.882   23.858  186.853   4.9058  187.657   4.8684 -0.8038483 6.911452 
1 1 1   -9    8    9 o   62.912   3.5517   52.040   5.8115   51.917   8.4615   52.150   7.9958   62.588   5.2246   62.782   4.9160 -0.1944389 7.173810 
1 1 1   -9    8   10 o   34.013   5.3514   15.604   4.5964   10.583   6.7488   19.949   6.2775   28.029   8.4889   38.317   6.5059 -10.28825 10.69529 
1 1 1   -9    8   11 o   51.072   6.1174   34.977   7.9968   34.977   7.9968   0.0000   0.0000   51.072   6.1174  ?   ?  0.000000 6.117424 
1 1 1   -9    8   12 o   53.334   4.0917   37.591   5.6556   30.097   8.2116   44.354   7.8007   47.128   6.8744   57.759   5.2283 -10.63097 8.636662 
1 1 1   -9    8   13 o  145.190   3.3398  276.476   12.663  279.277   18.734  274.119   17.184  145.546   4.9287  144.295   4.5602 1.250946 6.714682 
1 1 1   -9    8   14 o  122.903   3.3133  198.157   10.635  221.912   16.597  181.612   13.851  129.705   4.8999  117.427   4.5168 12.27805 6.664139 
1 1 1   -9    8   15 o   53.832   4.7163   38.517   6.5636   42.077   10.619   36.316   8.3496   55.576   7.5087   51.901   6.2885 3.674438 9.794191 
1 1 1   -9    8   18 o   74.529   3.3653   73.128   6.5499   57.683   11.472   80.597   7.9780   65.036   6.8580   78.031   3.9276 -12.99554 7.903005 
1 1 1   -9    8   19 o   39.518   4.3660   20.985   4.4306   23.508   10.141   20.390   4.9255   39.979   9.7912   38.784   4.9779 1.194740 10.98397 
1 1 1   -9    8   20 o   58.011   3.5048   44.750   5.2848   53.601   10.441   41.701   6.1277   62.202   6.5245   55.759   4.2399 6.443787 7.781095 
1 1 1   -9    8   21 o   96.326   3.2375  123.049   8.1442  114.189   13.833  127.749   10.075   91.065   5.8475   97.785   3.9455 -6.719246 7.054092 
1 1 1   -9    8   22 o   17.932   5.7009   4.4221   3.0026   2.9959   7.4202   4.7013   3.2835   20.337   8.4584   18.500   5.9700 1.837393 10.35306 
1 1 1   -9    8   23 o   27.352   4.9273   10.573   3.3902   14.462   7.6003   9.6068   3.7879   30.086   8.9855   25.715   5.7810 4.371252 10.68451 
1 1 1   -9    8   24 o   29.617   4.6830   12.386   3.5016   9.6722   5.6809   14.049   4.4468   24.878   7.8341   31.065   5.6910 -6.186399 9.683053 
1 1 1   -9    8   25 o   29.472   4.7049   12.391   3.4994   6.7161   5.2500   16.927   4.6944   21.184   7.5394   34.085   5.4580 -12.90028 9.307650 
1 1 1   -9    8   26 o   12.086   5.2771   0.0496   3.1473   0.4785   4.9083  -0.2498   4.1016   14.905   6.5467   13.322   5.9116 1.583934 8.820845 
1 1 1   -9    8   27 o   34.861   4.5825   17.612   4.0708   4.6534   5.4342   34.182   6.1451   18.459   7.4027   48.343   4.9367 -29.88363 8.897842 
1 1 1   -9    9    1 o   70.755   3.4551   65.530   6.3842   63.169   8.8288   68.117   9.2428   69.212   4.9166   71.879   4.9542 -2.666924 6.979710 
1 1 1   -9    9    2 o  131.585   3.2128  226.585   11.040  228.114   15.653  225.072   15.574  131.883   4.5449  131.000   4.5522 0.8832703 6.432627 
1 1 1   -9    9    3 o  197.917   3.5459  512.934   18.327  490.229   25.065  539.020   26.866  193.224   4.9671  202.586   5.0782 -9.362152 7.103530 
1 1 1   -9    9    4 o  205.687   3.5975  554.159   19.324  548.920   27.151  559.538   27.509  204.394   5.0866  206.357   5.1047 -1.962952 7.206326 
1 1 1   -9    9    5 o  165.786   3.3664  359.948   14.575  345.665   20.180  375.525   21.073  162.225   4.7632  169.085   4.7724 -6.859833 6.742667 
1 1 1   -9    9    6 o   66.306   5.2527   58.204   9.0212   0.0000   0.0000   58.204   9.0212  ?   ?    66.306   5.2527 0.000000 5.252748 
1 1 1   -9    9    7 o  160.360   4.6731  337.957   19.570   0.0000   0.0000  337.957   19.570  ?   ?   160.360   4.6731 0.000000 4.673126 
1 1 1   -9    9    8 o  209.460   3.6234  575.248   19.820  589.024   28.753  562.775   27.360  211.491   5.2058  206.771   5.0667 4.720123 7.264466 
1 1 1   -9    9    9 o   81.153   3.3802   86.328   7.1637   74.804   10.083   98.073   10.179   75.177   5.1674   86.248   4.5353 -11.07117 6.875403 
1 1 1   -9    9   10 o  242.790   3.9284  774.020   24.908  773.955   35.549  774.083   34.911  242.074   5.6232  242.144   5.5206 -0.6967163E-01 7.880229 
1 1 1   -9    9   14 o   50.509   4.6998   33.945   6.1281   28.553   9.1544   38.323   8.2491   45.458   8.0036   53.393   6.0211 -7.934753 10.01555 
1 1 1   -9    9   15 f   56.268   4.3751   42.018   6.3785   50.460   10.274   36.724   8.1365   61.131   6.5368   52.176   6.0857 8.955662 8.931153 
1 1 1   -9    9   16 o   96.580   3.6624  122.807   9.2375  124.239   13.936  121.685   12.337   96.478   5.5548   95.691   4.9537 0.7868729 7.442819 
1 1 1   -9    9   17 o  120.051   3.6122  189.989   11.325  181.308   16.713  197.360   15.400  116.555   5.4905  121.900   4.8374 -5.345139 7.317564 
1 1 1   -9    9   18 o   53.921   3.6438   38.587   5.1010   40.114   10.436   38.108   5.8470   53.567   7.6799   53.436   4.2244 0.1314049 8.765079 
1 1 1   -9    9   19 o   87.537   3.3405  101.377   7.6365   83.092   12.651  111.859   9.5783   77.760   6.2836   91.693   4.0000 -13.93311 7.448747 
1 1 1   -9    9   20 o   30.776   4.9176   13.086   3.8194   24.264   9.0682   10.676   4.2111   40.224   8.8709   27.385   6.0496 12.83916 10.73730 
1 1 1   -9    9   21 o   21.174   5.6434   6.3999   3.1772   8.9051   7.6905   5.8844   3.4888   25.264   9.1105   20.374   6.0885 4.889938 10.95765 
1 1 1   -9    9   22 o   28.963   4.7504   11.748   3.4685   16.490   7.6103   10.505   3.8967   32.287   8.7896   26.977   5.7091 5.310133 10.48096 
1 1 1   -9    9   23 o   29.896   4.7245   12.615   3.5660   1.0715   6.0932   18.629   4.3978   17.166   7.4194   36.437   4.7336 -19.27072 8.800842 
1 1 1   -9    9   24 f   28.113   4.9688   11.391   3.5145   6.1914   5.4654   15.056   4.5892   20.715   7.6474   31.977   5.7047 -11.26145 9.540796 
1 1 1   -9    9   25 o   18.101   5.8573   4.8674   3.1591   3.4771   5.0486   5.7620   4.0499   17.531   7.0983   19.507   6.6416 -1.975111 9.720949 
1 1 1   -9    9   26 o   12.215   5.3568   0.0801   3.2747  -3.5193   4.8481   3.1003   4.4409   12.274   5.7922   16.395   6.6507 -4.120713 8.819391 
1 1 1   -9    9   27 o   16.706   6.0027   4.1133   3.3356   2.9959   4.8338   5.1289   4.6087   16.449   6.8328   18.388   6.9732 -1.938967 9.762879 
1 1 1   -9   10    1 o   21.174   6.7727   5.7930   4.2329   9.2290   6.1774   2.7517   5.8118   26.378   8.1471   19.448   7.7025 6.930569 11.21180 
1 1 1   -9   10    2 o  173.636   3.4262  394.903   15.536  378.342   21.316  413.672   22.692  169.701   4.8097  177.428   4.8973 -7.726898 6.864171 
1 1 1   -9   10    3 o  107.009   3.2281  149.955   9.0212  135.886   12.405  165.749   13.143  101.706   4.6703  112.354   4.4793 -10.64829 6.471170 
1 1 1   -9   10    4 o   84.993   3.4443   94.652   7.6451   86.689   10.763  102.761   10.862   81.015   5.1132   88.302   4.7272 -7.286789 6.963570 
1 1 1   -9   10   10 o  151.261   3.3917  300.133   13.398  294.096   19.029  306.068   18.867  149.366   4.8782  152.416   4.7401 -3.049973 6.801896 
1 1 1   -9   10   11 o  133.350   3.4049  233.335   11.857  233.349   17.296  233.322   16.288  132.984   4.9802  133.055   4.6874 -0.7113647E-01 6.839139 
1 1 1   -9   10   12 o   61.729   5.8406   50.951   9.3035   50.294   14.893   51.371   11.914   60.084   9.8311   61.503   7.5782 -1.418880 12.41286 
1 1 1   -9   10   13 o  144.317   3.4931  273.613   13.165  274.716   19.440  272.678   17.893  144.091   5.1660  143.696   4.7680 0.3955688 7.030092 
1 1 1   -9   10   14 o   21.168   7.4088   5.4271   5.0525   3.4127   8.4187   6.5610   6.3164   22.613   9.1626   23.354   8.2742 -0.7406902 12.34571 
1 1 1   -9   10   15 o  102.262   3.6413  137.701   9.7246  119.983   14.041  154.035   13.481   94.724   5.7026  107.830   4.7874 -13.10608 7.445754 
1 1 1   -9   10   16 o   16.391   6.9795   0.2842   5.2434   3.1456   9.0190  -1.1766   6.4444   22.840   9.3960   17.090   7.5040 5.750557 12.02474 
1 1 1   -9   10   17 o   33.273   7.0077   15.614   5.8969   11.156   9.4778   18.430   7.5323   28.928   10.146   35.828   8.2243 -6.899902 13.06064 
1 1 1   -9   10   18 o   49.481   3.9231   32.745   5.0279   34.188   10.174   32.278   5.7835   48.700   8.2972   48.917   4.5806 -0.2166367 9.477637 
1 1 1   -9   10   19 o   14.813   5.7455   2.0528   3.1770   7.6185   8.5756   1.1674   3.4204   24.938   9.4991   14.161   5.8014 10.77675 11.13050 
1 1 1   -9   10   20 o   21.484   5.9872   6.6068   3.4846  -2.7017   8.1525   8.6876   3.8545   17.825   8.0861   24.555   6.0500 -6.730799 10.09889 
1 1 1   -9   10   21 o   17.718   5.8909   4.2862   3.1866  -1.7283   7.0628   5.8235   3.5707   16.847   7.5951   20.157   6.1889 -3.309864 9.797367 
1 1 1   -9   10   22 o   9.7508   4.5239  -2.0665   2.7549  -4.5020   6.2094  -1.4695   3.0740   14.197   6.6540   10.876   4.9461 3.320921 8.290932 
1 1 1   -9   10   23 f   18.905   5.9721   5.2559   3.2992  -5.8665   5.1428   13.035   4.3009   11.941   5.7268   29.680   5.7566 -17.73899 8.120015 
1 1 1   -9   10   24 o   43.736   3.8588   26.545   4.3622   20.906   6.2031   32.061   6.1356   36.685   6.7225   47.134   5.0640 -10.44887 8.416416 
1 1 1   -9   10   25 o   51.419   3.6985   36.809   4.9332   21.457   6.6229   55.943   7.3937   36.129   7.2712   62.458   4.5646 -26.32904 8.585167 
1 1 1   -9   10   26 o   20.697   7.6777   7.2047   5.5220   7.2047   5.5220   0.0000   0.0000   20.697   7.6777  ?   ?  0.000000 7.677724 
1 1 1   -9   11    3 o   50.474   5.8485   34.060   7.5663   41.514   11.214   27.831   10.251   55.293   7.9984   44.828   9.0681 10.46449 12.09150 
1 1 1   -9   11    4 o   45.573   4.8766   27.635   5.7139   23.691   8.1258   31.493   8.0362   41.547   7.7751   48.354   6.5309 -6.807964 10.15404 
1 1 1   -9   11    5 o  218.576   3.7686  626.903   21.512  607.449   29.943  647.653   30.925  214.628   5.3422  221.616   5.3433 -6.988129 7.555787 
1 1 1   -9   11    6 o  165.969   3.4290  361.231   14.862  369.095   21.627  354.192   20.459  167.379   4.9476  164.014   4.7765 3.364426 6.877020 
1 1 1   -9   11    7 o  128.627   3.3485  216.959   11.248  208.097   15.907  225.820   15.907  125.680   4.8466  130.969   4.6508 -5.288589 6.717113 
1 1 1   -9   11    8 o  163.827   3.5155  352.192   15.041  353.142   21.709  351.316   20.858  163.609   5.0809  163.246   4.8925 0.3626404 7.053481 
1 1 1   -9   11    9 o   97.847   3.5042  125.660   8.9543  114.493   12.622  136.974   12.705   92.966   5.2199  101.933   4.7727 -8.967010 7.072932 
1 1 1   -9   11   10 o   33.575   6.1120   15.408   5.1617   12.052   7.6418   18.223   6.9998   29.713   9.0408   36.245   7.6361 -6.531952 11.83412 
1 1 1   -9   11   11 o   94.633   3.5765  117.647   8.8389  108.676   12.758  125.928   12.257   90.443   5.4265   97.670   4.8055 -7.226418 7.248433 
1 1 1   -9   11   12 o   62.703   6.7847   53.151   10.933   53.151   10.933   0.0000   0.0000   62.703   6.7847  ?   ?  0.000000 6.784702 
1 1 1   -9   11   13 o   91.661   3.7478  110.634   8.9714  118.975   13.749  104.450   11.839   94.411   5.6014   88.595   5.1391 5.815605 7.601710 
1 1 1   -9   11   14 o   17.372   7.1894   1.3213   5.3225   0.8783   8.5618   1.6003   6.7951   21.020   8.9338   19.473   8.0962 1.546749 12.05660 
1 1 1   -9   11   15 o   86.637   3.8618   99.154   8.7375   89.246   13.215  106.849   11.646   81.209   6.2800   89.455   5.0054 -8.246025 8.030701 
1 1 1   -9   11   16 o   20.432   7.5896   4.6713   5.3995   0.6698   9.1601   6.8020   6.6843   21.279   9.1469   23.542   8.4930 -2.262714 12.48182 
1 1 1   -9   11   17 o   65.202   3.5003   56.499   5.9384   69.190   12.183   52.545   6.8010   70.623   6.6854   62.638   4.1816 7.985332 7.885451 
1 1 1   -9   11   18 o   16.365   6.0690   3.0123   3.4499  -4.7548   8.4649   4.5593   3.7779   17.403   8.0231   18.702   6.4143 -1.299347 10.27196 
1 1 1   -9   11   19 o   18.777   5.7860   4.9197   3.1178   1.7689   8.2377   5.4465   3.3683   20.316   8.7017   19.673   6.0059 0.6421852 10.57308 
1 1 1   -9   11   20 o   50.889   3.7097   34.993   4.8962   29.472   9.0050   37.309   5.8338   44.006   8.1353   52.251   4.3139 -8.244518 9.208264 
1 1 1   -9   11   21 o   56.755   3.6105   43.685   5.3236   23.463   8.3398   57.591   6.9160   38.278   8.5577   64.851   4.1047 -26.57339 9.491226 
1 1 1   -9   11   22 o   46.926   3.8339   30.280   4.6573   10.532   6.4964   51.163   6.6803   25.354   8.4103   60.744   4.2377 -35.39006 9.417548 
1 1 1   -9   11   23 o   21.771   7.7204   7.4884   5.5004   7.4884   5.5004   0.0000   0.0000   21.771   7.7204  ?   ?  0.000000 7.720383 
1 1 1   -9   11   24 o   34.318   4.7364   17.151   4.1317   6.1241   5.6589   29.741   6.0466   19.949   7.6875   44.799   5.2690 -24.84995 9.319841 
1 1 1   -9   11   25 o   32.462   4.8560   15.625   3.9903   10.167   5.4734   21.816   5.8296   23.907   7.7072   37.121   6.2344 -13.21450 9.913033 
1 1 1   -9   12    1 o   14.598   6.3190  -0.5430   4.4329  -3.7151   6.2372   2.6949   6.3015   15.486   7.0435   19.937   7.9800 -4.450833 10.64389 
1 1 1   -9   12    2 o   81.162   3.5622   86.404   7.5503   94.414   11.126   79.565   10.280   84.500   5.0652   77.538   5.1051 6.962303 7.191551 
1 1 1   -9   12    3 o  104.862   3.4111  144.195   9.3411  143.775   13.222  144.613   13.199  104.483   4.8458  104.791   4.8229 -0.3083420 6.836811 
1 1 1   -9   12    4 o   55.813   4.2266   41.180   6.1149   43.061   8.9067   39.503   8.4101   56.713   6.1102   54.310   6.0315 2.402473 8.585606 
1 1 1   -9   12    5 o   54.225   4.3808   38.930   6.1506   31.616   8.8982   45.621   8.5112   48.196   7.2980   58.482   5.6428 -10.28606 9.225063 
1 1 1   -9   12    6 o  176.249   3.5950  407.759   16.547  428.650   24.602  390.502   22.360  180.181   5.2285  172.066   4.9760 8.114960 7.217858 
1 1 1   -9   12    7 o   81.403   3.6862   87.027   7.8364   97.958   11.972   78.832   10.366   85.928   5.3616   77.093   5.1786 8.835587 7.454214 
1 1 1   -9   12    8 o  156.380   3.5400  321.109   14.457  330.751   21.300  312.872   19.686  158.217   5.1550  153.970   4.8959 4.247009 7.109443 
1 1 1   -9   12    9 o  138.557   3.4990  252.132   12.661  251.825   18.415  252.408   17.435  138.024   5.1089  138.274   4.8283 -0.2498169 7.029461 
1 1 1   -9   12   10 o   77.992   3.8477   80.030   7.8368   71.174   11.401   87.961   10.790   72.913   6.0420   81.379   5.1029 -8.466278 7.908541 
1 1 1   -9   12   11 o   54.872   4.7048   40.093   6.6768   40.006   10.086   40.161   8.9083   54.082   7.3298   54.483   6.3818 -0.4013176 9.718765 
1 1 1   -9   12   12 o   35.759   6.7122   17.690   6.0381   17.079   9.5437   18.097   7.7969   34.620   9.9972   35.742   8.4807 -1.121895 13.10982 
1 1 1   -9   12   13 o   54.088   6.4194   39.827   8.8906   0.0000   0.0000   39.827   8.8906  ?   ?    54.088   6.4194 0.000000 6.419427 
1 1 1   -9   12   14 o   68.001   4.3526   61.573   7.6891   68.508   12.111   56.890   9.9523   70.872   6.6200   64.807   5.9467 6.064667 8.898741 
1 1 1   -9   12   15 o   66.503   4.5282   59.215   7.8175   62.207   12.334   57.206   10.107   66.967   7.1636   64.739   6.0481 2.227325 9.375325 
1 1 1   -9   12   16 o   41.259   4.2409   22.968   4.5045   24.152   9.9100   22.660   5.0571   39.973   9.6113   40.781   4.8431 -0.8077927 10.76256 
1 1 1   -9   12   17 o   38.430   4.4540   20.120   4.3872   21.194   9.6173   19.838   4.9301   36.919   9.8084   37.914   5.1093 -0.9949265 11.05936 
1 1 1   -9   12   18 o   32.081   5.0537   14.361   4.0939   8.2783   8.9083   15.990   4.6094   25.181   9.6601   33.736   5.4150 -8.555157 11.07432 
1 1 1   -9   12   19 o   26.542   5.8244   10.221   3.9263  -2.5852   7.9629   14.335   4.5131   17.387   7.9277   31.629   5.6721 -14.24187 9.747851 
1 1 1   -9   12   20 o   29.306   5.4251   12.414   3.9991   0.4414   7.4804   17.205   4.7321   18.162   8.0252   34.624   5.4104 -16.46199 9.678637 
1 1 1   -9   12   21 o   13.643   5.3457   1.8799   2.7718  -3.4353   5.3749   3.8055   3.2352   13.386   6.2466   16.730   5.9222 -3.344644 8.607711 
1 1 1   -9   12   22 o   15.136   5.7834   2.7527   3.1850  -4.7154   5.0687   7.6255   4.0943   12.204   5.8070   22.052   6.5971 -9.847265 8.788774 
1 1 1   -9   12   23 o   20.201   5.9977   6.4024   3.3937   8.0638   5.1744   5.1482   4.4957   21.924   7.5071   18.565   6.9195 3.359159 10.20960 
1 1 1   -9   12   24 o   17.333   6.2216   4.5661   3.5824   1.4479   5.0713   7.6721   5.0614   15.354   6.7014   21.132   7.4143 -5.777487 9.993990 
1 1 1   -9   13    1 o  109.461   3.4212  157.171   9.7799  162.647   14.153  152.167   13.530  111.089   4.8785  107.462   4.8210 3.626648 6.858745 
1 1 1   -9   13    2 f   11.577   5.5067  -5.7230   4.5507  -4.2954   6.8009  -6.8804   6.1236   16.005   7.3088   13.747   6.4939 2.258755 9.776973 
1 1 1   -9   13    3 o  103.592   3.4579  140.816   9.3549  132.652   13.227  148.986   13.232  100.137   5.0746  106.321   4.7657 -6.183685 6.961545 
1 1 1   -9   13    4 o  156.240   3.5467  320.452   14.471  303.483   20.329  337.885   20.605  151.606   5.1345  160.037   4.9301 -8.431396 7.118263 
1 1 1   -9   13    5 o   98.462   3.6416  127.328   9.3639  124.147   13.379  130.383   13.110   96.767   5.3147   99.240   5.0755 -2.472931 7.348895 
1 1 1   -9   13    6 o   74.833   3.9122   73.832   7.6191   78.950   11.440   69.753   10.214   76.978   5.7320   72.403   5.4415 4.574242 7.903534 
1 1 1   -9   13    7 o   90.294   3.6711  107.150   8.6568   97.248   12.216  117.138   12.269   85.510   5.4996   94.018   5.0151 -8.508331 7.442911 
1 1 1   -9   13    8 o  130.794   3.5497  224.835   12.125  221.031   17.407  228.419   16.898  129.218   5.1584  131.439   4.9229 -2.221512 7.130478 
1 1 1   -9   13    9 f  135.057   3.6018  239.930   12.704  245.103   18.917  235.680   17.145  135.916   5.3296  133.434   4.9200 2.481827 7.253396 
1 1 1   -9   13   10 o   66.142   4.3728   58.055   7.5106   53.338   11.135   61.992   10.173   62.628   6.9238   67.959   5.7873 -5.330986 9.023961 
1 1 1   -9   13   11 o   40.394   6.0173   22.271   6.1538   29.357   9.6945   17.490   7.9641   45.684   8.4365   35.031   8.7353 10.65309 12.14418 
1 1 1   -9   13   12 o   94.108   3.8662  117.006   9.5017  113.945   14.535  119.289   12.556   91.895   6.0912   94.483   5.1076 -2.588066 7.949224 
1 1 1   -9   13   13 o   72.048   5.5121   70.042   10.293   72.675   21.344   69.245   11.749   69.343   12.234   71.247   6.3821 -1.904160 13.79823 
1 1 1   -9   13   14 o   30.364   7.6674   13.307   6.0813   30.053   10.592   5.0719   7.4275   45.173   9.2885   22.441   8.7625 22.73202 12.76938 
1 1 1   -9   13   15 o   20.338   7.8270   4.4313   5.8599   12.775   9.4499  -0.7816   7.4695   29.566   10.144   18.264   8.0475 11.30187 12.94885 
1 1 1   -9   13   16 f   25.295   5.4182   9.0615   3.4713   14.174   9.4982   8.2733   3.7293   30.389   10.172   24.015   5.9716 6.374153 11.79533 
1 1 1   -9   13   17 o   68.005   3.5234   62.009   6.2359   53.281   11.069   66.067   7.5474   60.641   7.1256   69.846   4.1565 -9.205208 8.249292 
1 1 1   -9   13   18 o   12.381   5.3700  -0.0750   3.2146   4.4605   7.8003  -1.0028   3.5281   21.242   8.7382   12.161   5.4339 9.081098 10.29000 
1 1 1   -9   13   19 o   30.824   5.2399   13.658   4.0669   7.7286   7.4872   16.139   4.8438   23.144   8.8615   33.249   5.7887 -10.10529 10.58466 
1 1 1   -9   13   20 o   47.368   3.7061   30.817   4.5480   21.733   6.7205   38.492   6.1773   37.326   7.1548   52.322   4.5666 -14.99630 8.487916 
1 1 1   -9   13   21 f   30.738   4.8183   13.682   3.7407   9.3729   5.6448   17.055   4.9949   23.745   7.8379   33.614   5.9055 -9.869326 9.813622 
1 1 1   -9   13   23 o   55.883   7.6248   53.574   10.837   0.0000   0.0000   53.574   10.837  ?   ?    55.883   7.6248 0.000000 7.624795 
1 1 1   -9   14    1 o   63.023   4.2302   52.501   6.9220   52.400   10.115   52.590   9.4928   62.510   6.2812   62.729   5.8627 -0.2186966 8.592077 
1 1 1   -9   14    2 o  107.537   3.5591  151.864   9.9951  158.157   14.718  146.477   13.617  109.403   5.1513  105.334   4.9501 4.069611 7.144177 
1 1 1   -9   14    3 o   95.261   3.6751  119.236   9.1429  119.839   13.369  118.706   12.531   95.009   5.4107   94.648   5.0885 0.3614044 7.427520 
1 1 1   -9   14    4 o   70.767   4.1048   66.139   7.5535   74.176   11.407   59.863   10.080   74.524   5.9098   66.924   5.8255 7.600258 8.298299 
1 1 1   -9   14    5 o  135.056   3.5555  239.697   12.540  232.008   17.797  247.279   17.673  132.413   5.1468  136.769   4.9479 -4.356888 7.139388 
1 1 1   -9   14    6 o  139.509   3.6021  255.919   13.123  255.358   19.147  256.416   18.023  138.801   5.2822  139.212   4.9574 -0.4106750 7.244108 
1 1 1   -9   14    7 o   51.802   5.1027   35.900   6.8134   37.946   10.432   34.379   8.9975   52.453   7.8574   50.135   7.0682 2.318066 10.56879 
1 1 1   -9   14    8 o   55.195   4.9263   40.703   7.0263   49.478   10.997   34.650   9.1335   60.205   7.1333   50.242   7.1640 9.963615 10.10975 
1 1 1   -9   14    9 o   50.662   5.2311   34.486   6.8214   32.704   10.228   35.913   9.1547   48.280   8.4184   51.151   7.0397 -2.871586 10.97395 
1 1 1   -9   14   10 o   63.775   4.8442   54.370   8.0077   48.612   12.007   58.981   10.746   59.118   7.9815   65.919   6.3200 -6.801327 10.18069 
1 1 1   -9   14   11 o   79.227   4.2938   83.527   8.8510   67.937   13.294   95.941   11.862   70.142   7.3674   84.476   5.4054 -14.33415 9.137650 
1 1 1   -9   14   12 o   33.736   7.2584   16.209   6.2052   17.932   10.286   15.222   7.7806   34.700   10.473   32.278   8.9291 2.421852 13.76302 
1 1 1   -9   14   13 o   43.768   9.9751   29.084   11.148   29.084   11.148   0.0000   0.0000   43.768   9.9751  ?   ?  0.000000 9.975122 
1 1 1   -9   14   14 o   69.390   4.4679   65.050   8.0535   61.233   12.181   68.015   10.734   65.584   7.2321   70.092   5.9197 -4.508049 9.345934 
1 1 1   -9   14   15 o   29.954   5.4353   12.661   4.0952   3.1783   9.0697   15.089   4.5898   21.872   9.2402   32.708   5.5732 -10.83508 10.79084 
1 1 1   -9   14   16 o   83.956   3.3466   94.217   7.3376  101.334   13.216   91.046   8.8221   84.753   6.0102   81.941   4.1360 2.812180 7.295793 
1 1 1   -9   14   17 o   10.383   4.7447  -1.5867   2.8726  -2.5983   7.5040  -1.4130   3.1095   16.710   7.6483   11.008   4.9937 5.702676 9.134223 
1 1 1   -9   14   18 o   15.461   6.0277   2.5759   3.5106   5.5702   6.6371   1.4128   4.1366   20.838   8.2382   15.013   6.2856 5.825170 10.36231 
1 1 1   -9   14   20 o   26.088   7.8433   11.561   5.7768   0.0000   0.0000   11.561   5.7768  ?   ?    26.088   7.8433 0.000000 7.843327 
1 1 1   -9   14   21 o   17.503   6.0007   4.6571   3.3063   0.8486   4.7362   8.2772   4.6176   14.695   6.4432   22.198   7.0710 -7.502992 9.566255 
1 1 1   -9   14   22 o   31.006   5.2609   14.688   4.1077   9.1569   5.6574   20.855   5.9739   22.406   7.8399   35.590   6.6725 -13.18425 10.29499 
1 1 1   -9   15    1 o  124.003   3.6047  202.116   11.673  214.186   17.200  191.807   15.895  127.207   5.1774  120.416   5.0545 6.790611 7.235579 
1 1 1   -9   15    2 o   44.492   5.7343   26.708   6.5077   25.621   9.6259   27.624   8.8320   42.678   8.9238   44.673   7.8572 -1.995449 11.88989 
1 1 1   -9   15    3 o   18.540   7.4614   2.2875   5.5419   3.2641   8.4280   1.5436   7.3559   22.529   9.1537   20.171   8.4081 2.357777 12.42925 
1 1 1   -9   15    4 o   26.271   7.8066   9.4893   5.7476   6.4148   8.7325   11.839   7.6343   25.084   9.5782   29.331   9.0567 -4.246708 13.18201 
1 1 1   -9   15    5 o   90.748   3.8817  108.558   9.1992   97.197   13.196  119.297   12.831   85.127   5.9738   94.638   5.2116 -9.511139 7.927580 
1 1 1   -9   15    6 o   76.575   4.2256   77.706   8.4175   72.774   12.493   81.808   11.392   73.326   6.5942   78.143   5.6197 -4.816490 8.664027 
1 1 1   -9   15    7 o  109.121   3.8549  157.139   10.986  149.497   15.913  164.097   15.184  105.590   5.7931  111.017   5.2372 -5.427414 7.809522 
1 1 1   -9   15    8 o   97.421   4.0092  125.523   10.200  112.143   14.574  138.368   14.280   91.109   6.1617  101.627   5.4000 -10.51820 8.193034 
1 1 1   -9   15    9 o   26.055   8.1625   9.4077   6.1759   26.548   10.807   1.0948   7.5260   42.510   9.9162   19.822   8.3980 22.68715 12.99451 
1 1 1   -9   15   10 o   51.470   5.5978   36.088   7.4031   28.233   11.540   41.582   9.6506   43.404   10.330   54.731   6.9056 -11.32690 12.42558 
1 1 1   -9   15   11 o   48.902   5.6748   32.850   7.1125   43.852   11.640   26.294   8.9852   55.163   8.3402   42.463   8.4001 12.70012 11.83729 
1 1 1   -9   15   12 o   51.464   5.5464   36.519   7.3366   36.273   11.602   36.684   9.4704   49.020   9.4050   50.593   7.3854 -1.572556 11.95823 
1 1 1   -9   15   13 o   36.640   7.1069   19.549   6.5550   18.607   10.076   20.241   8.6309   34.141   10.380   36.206   9.1299 -2.065460 13.82385 
1 1 1   -9   15   14 o   19.642   7.7509   4.0281   5.8649   2.5478   10.706   4.6628   7.0104   22.608   9.8031   21.107   8.4280 1.500435 12.92795 
1 1 1   -9   15   15 o   20.640   6.1887   6.1823   3.6001   14.451   8.9507   4.5864   3.9321   29.736   9.8723   18.537   6.5326 11.19876 11.83798 
1 1 1   -9   15   17 o   13.076   5.7544  -0.2173   3.8084   0.0000   0.0000  -0.2173   3.8084  ?   ?    13.076   5.7544 0.000000 5.754351 
1 1 1   -9   15   18 o   51.580   3.7218   36.717   4.9797   22.093   7.3899   48.880   6.7396   36.561   7.9650   58.924   4.4118 -22.36255 9.105246 
1 1 1   -9   15   19 o   24.423   6.0064   9.3043   3.8044  -1.6311   5.6723   18.246   5.1291   14.383   6.6075   34.585   5.8899 -20.20229 8.851547 
1 1 1   -9   15   20 o   47.553   3.9350   32.031   4.8427   17.782   6.2881   52.802   7.5920   31.989   7.6334   59.888   4.8971 -27.89981 9.069219 
1 1 1   -9   15   21 o   18.421   6.3096   5.5005   3.6553   3.7596   5.3788   6.9944   4.9826   17.147   7.1724   20.114   7.3209 -2.966150 10.24885 
1 1 1   -9   16    1 o   28.062   8.0140   10.987   6.1644   11.920   9.7481   10.365   7.9575   30.082   10.304   27.939   9.3101 2.143902 13.88688 
1 1 1   -9   16    2 o  114.360   3.8134  172.408   11.389  161.324   16.054  183.637   16.159  109.882   5.6133  117.521   5.2651 -7.639091 7.696132 
1 1 1   -9   16    3 o  109.628   3.8421  158.519   11.000  147.684   15.470  169.597   15.643  105.059   5.6595  112.882   5.3064 -7.822838 7.758100 
1 1 1   -9   16    4 o   41.088   6.7167   23.296   6.9581   34.299   10.653   15.111   9.1888   49.342   8.5789   32.617   9.9113 16.72474 13.10846 
1 1 1   -9   16    5 o  129.997   3.8219  223.213   12.975  245.939   19.836  206.219   17.153  135.568   5.6028  124.306   5.2840 11.26234 7.701477 
1 1 1   -9   16    6 o   61.250   4.8542   50.267   7.7010   49.071   11.462   51.251   10.397   59.464   7.5512   61.199   6.6106 -1.735207 10.03599 
1 1 1   -9   16    7 f   53.395   5.5769   38.704   7.6618   27.235   11.723   47.257   10.123   42.679   10.572   58.571   6.7413 -15.89223 12.53874 
1 1 1   -9   16    8 o   52.627   5.2840   37.598   7.1641   29.963   11.166   42.938   9.3397   44.910   9.7967   55.736   6.5408 -10.82682 11.77952 
1 1 1   -9   16    9 o   16.241   7.1608  -0.9949   5.9238  -7.4492   9.5577   3.0310   7.5485   17.717   8.2883   20.885   8.5943 -3.168398 11.93981 
1 1 1   -9   16   10 o   65.925   4.9349   59.107   8.4346   64.193   13.196   55.595   10.968   66.893   7.6939   62.828   6.7925 4.064777 10.26319 
1 1 1   -9   16   11 o   20.172   7.9282   4.2000   6.1134  -0.3692   9.7122   7.1984   7.8675   20.595   9.1202   23.955   9.1047 -3.359432 12.88693 
1 1 1   -9   16   12 o   15.629   7.3219  -5.6757   7.5050 -20.6909   15.668  -1.2043   8.5498   19.300   9.4282   18.865   8.4424 0.4354153 12.65558 
1 1 1   -9   16   14 o   63.274   5.2759   56.390   8.6384   0.0000   0.0000   56.390   8.6384  ?   ?    63.274   5.2759 0.000000 5.275872 
1 1 1   -9   16   15 o   33.475   4.9095   15.963   4.1645   14.544   7.5495   16.584   4.9928   29.310   8.9990   33.533   5.9177 -4.222399 10.77035 
1 1 1   -9   16   16 o   16.628   5.9818   3.7532   3.3133   6.7122   6.4987   2.7139   3.8514   21.378   8.2382   15.822   6.2691 5.555801 10.35228 
1 1 1   -9   16   17 o   34.124   4.8147   16.848   4.1714   7.8853   6.2905   23.883   5.5730   22.064   8.1927   40.199   5.4491 -18.13451 9.839345 
1 1 1   -9   16   18 o   12.519   5.4467   0.3462   3.3273   2.6055   5.4016  -1.0353   4.2239   16.717   7.1003   12.781   5.8067 3.935559 9.172337 
1 1 1   -9   16   19 o   30.592   5.1789   14.217   3.9898   8.5609   5.3378   21.378   6.0061   21.929   7.6185   36.172   6.6013 -14.24242 10.08062 
1 1 1   -9   16   20 o   34.061   5.1888   17.782   4.4698   2.4145   6.0285   36.545   6.6612   16.475   7.2452   48.804   5.3122 -32.32916 8.984039 
1 1 1   -9   17    1 o   64.172   4.9631   55.153   8.2529   45.819   12.124   63.211   11.266   57.137   8.3740   68.183   6.4017 -11.04661 10.54069 
1 1 1   -9   17    2 o   42.478   6.2758   24.813   6.7523   28.632   10.500   22.120   8.8170   44.504   9.3328   39.190   8.8270 5.313629 12.84587 
1 1 1   -9   17    3 o   47.952   5.8570   31.365   7.1822   39.720   11.402   25.870   9.2473   52.898   8.5451   42.451   8.6352 10.44712 12.14852 
1 1 1   -9   17    4 f   46.408   5.9394   29.509   7.0331   49.276   11.887   18.864   8.7238   59.237   7.8798   35.873   9.2518 23.36395 12.15264 
1 1 1   -9   17    5 o   31.104   8.0200   14.000   6.5565   8.5058   10.417   17.604   8.4376   27.138   10.438   34.548   9.1913 -7.410616 13.90766 
1 1 1   -9   17    6 o   87.763   4.1430  102.675   9.4955   96.890   14.018  107.580   12.908   83.832   6.4524   88.940   5.5857 -5.107658 8.534280 
1 1 1   -9   17    7 o   29.551   7.8756   12.823   6.1880   16.895   9.6975   10.027   8.0369   33.218   10.199   26.797   9.3461 6.420942 13.83376 
1 1 1   -9   17    8 o   13.891   6.5180  -5.2606   5.9867 -11.8829   9.3562  -0.6696   7.7902   15.831   7.6265   18.587   8.2025 -2.755243 11.20017 
1 1 1   -9   17   11 o   14.684   6.6908  -2.3561   5.6608  -7.5554   8.9396   1.1241   7.3140   16.428   7.7860   18.717   8.1092 -2.288816 11.24198 
1 1 1   -9   17   12 o   15.906   7.0090  -0.1577   5.6669 -13.5597   8.4864   10.628   7.6131   13.951   6.8409   25.999   9.0947 -12.04771 11.38036 
1 1 1   -9   17   13 o   44.482   4.4906   27.622   5.1450   12.718   9.0999   34.625   6.2378   27.310   9.9007   49.563   4.8826 -22.25330 11.03915 
1 1 1   -9   17   14 o   20.843   8.3264   5.8115   6.8458   5.8115   6.8458   0.0000   0.0000   20.843   8.3264  ?   ?  0.000000 8.326385 
1 1 1   -9   17   15 o   29.963   5.4139   13.339   4.0805   5.7342   6.5572   18.145   5.2127   20.312   8.1367   34.621   5.9818 -14.30889 10.09889 
1 1 1   -9   17   16 o   38.897   4.5876   21.798   4.5704   8.3683   6.2734   36.989   6.6721   22.241   8.1964   50.175   5.1657 -27.93456 9.688362 
1 1 1   -9   17   17 o   18.109   6.3853   5.1131   3.7573  -1.5345   5.1644   12.589   5.4768   13.586   6.2645   26.796   7.5196 -13.21021 9.787193 
1 1 1   -9   17   18 o   43.820   4.0527   27.650   4.5853   16.348   6.4861   38.941   6.4830   29.407   8.1589   50.953   4.9338 -21.54629 9.534719 
1 1 1   -9   17   19 o   16.978   6.2137   4.5531   3.5966  -1.9010   5.0923   10.977   5.0804   13.000   6.0713   24.462   7.3556 -11.46139 9.537612 
1 1 1   -9   18    1 o   46.549   6.0515   29.890   7.1823   30.943   10.974   29.101   9.4999   45.731   9.4989   44.861   8.4179 0.8696747 12.69210 
1 1 1   -9   18    2 o   31.183   7.8319   14.138   6.3692   10.646   9.8681   16.632   8.3387   28.248   10.299   33.417   9.2437 -5.168892 13.83923 
1 1 1   -9   18    3 o   23.048   8.1596   6.9319   6.1416  -1.8068   9.5210   13.159   8.0373   20.035   8.9416   29.850   9.3051 -9.815294 12.90494 
1 1 1   -9   18    4 o   51.901   10.042   41.167   13.119   53.094   18.094   27.947   19.050   56.930   12.512   40.197   14.356 16.73346 19.04274 
1 1 1   -9   18    7 o   31.746   8.1995   15.360   6.8455   16.161   10.718   14.808   8.8967   31.668   10.804   30.638   9.8208 1.029436 14.60069 
1 1 1   -9   18    8 o   21.505   8.0907   5.8912   6.1746  -3.3421   9.5269   12.579   8.1080   18.756   8.5968   28.380   9.3949 -9.624266 12.73454 
1 1 1   -9   18    9 o   23.572   8.0759   8.2069   5.9884  -1.2825   8.9982   15.751   8.0231   18.982   8.5638   31.185   9.2129 -12.20268 12.57837 
1 1 1   -9   18   10 o   18.353   7.6144   2.8007   5.9921   5.5300   9.1197   0.7273   7.9486   22.529   9.3742   18.816   8.2955 3.712944 12.51760 
1 1 1   -9   18   11 o   13.278   6.2123  -3.7672   5.3721 -14.8701   7.9915   5.3865   7.2562   12.907   6.3876   21.024   8.5108 -8.117050 10.64122 
1 1 1   -9   18   12 o   13.335   5.6745   0.7358   3.4619  -1.0002   6.8442   1.3326   4.0131   16.360   7.4166   14.659   6.1671 1.700825 9.645725 
1 1 1   -9   18   13 f   26.692   5.9840   10.909   4.0682   5.7152   6.7161   13.919   5.1129   20.389   8.2110   29.685   6.7482 -9.295811 10.62815 
1 1 1   -9   18   14 o   17.260   7.4912   2.1428   6.2633   2.1428   6.2633   0.0000   0.0000   17.260   7.4912  ?   ?  0.000000 7.491170 
1 1 1   -9   18   15 o   17.596   6.2433   4.6947   3.5975   2.6824   5.2962   6.4185   4.9018   16.577   7.0352   19.884   7.2576 -3.307554 10.10777 
1 1 1   -9   18   16 o   26.664   5.7740   11.297   3.9042   2.2652   5.2446   22.524   5.8472   15.937   6.8859   37.467   6.1922 -21.53013 9.260640 
1 1 1   -9   18   17 o   16.533   6.8698   3.6009   4.8883   3.6009   4.8883   0.0000   0.0000   16.533   6.8698  ?   ?  0.000000 6.869806 
1 1 1   -9   19    2 o   35.530   10.785   20.459   10.884   20.459   10.884   0.0000   0.0000   35.530   10.785  ?   ?  0.000000 10.78501 
1 1 1   -9   19    3 o   26.361   8.2274   10.373   6.2812   8.3063   9.2471   12.143   8.5586   25.372   9.8131   28.290   9.6549 -2.917879 13.76638 
1 1 1   -9   19    4 o   21.957   8.0618   6.3504   6.0611   7.0939   9.0323   5.7414   8.1751   24.243   9.6022   22.755   9.0959 1.487646 13.22638 
1 1 1   -9   19    5 o   35.412   7.0941   18.581   6.3320   14.143   9.3788   22.299   8.5835   29.714   10.107   37.714   8.8647 -7.999022 13.44382 
1 1 1   -9   19    6 o   33.826   7.0290   17.096   6.0065   13.347   8.7341   20.461   8.2735   28.773   9.7537   35.834   8.8849 -7.060675 13.19383 
1 1 1   -9   19    7 o   19.738   7.7065   4.6087   5.7449  -5.4233   8.2571   14.021   7.9980   16.319   7.6562   29.232   9.3054 -12.91304 12.05023 
1 1 1   -9   19    8 o   48.084   5.5296   33.148   6.8173   28.886   10.394   36.366   9.0310   41.090   9.8202   48.870   7.2999 -7.780243 12.23619 
1 1 1   -9   19    9 o   11.446   5.5082  -5.9865   4.8520  -5.9528   7.1672  -6.0150   6.5924   14.595   6.9330   13.875   6.6075 0.7203703 9.577351 
1 1 1   -9   19   10 o   15.882   6.4920   2.3544   4.2714   5.1813   6.2572  -0.1126   5.8452   19.941   7.9624   15.742   7.0171 4.199636 10.61320 
1 1 1   -9   19   11 o   58.605   3.7288   47.489   5.6772   28.242   8.2573   64.744   7.8183   41.308   7.9428   67.684   4.4479 -26.37604 9.103413 
1 1 1   -9   19   12 o   12.643   5.5661  -0.0035   3.5664  -0.7044   5.7481   0.4352   4.5475   14.980   6.7933   14.327   6.2970 0.6522799 9.262906 
1 1 1   -9   19   13 o   11.683   5.6707  -6.6233   5.4232  -6.6233   5.4232   0.0000   0.0000   11.683   5.6707  ?   ?  0.000000 5.670743 
1 1 1   -9   19   14 o   18.379   6.4895   5.4464   3.8822   2.5090   5.5240   8.3133   5.4573   16.336   7.0626   21.501   7.6831 -5.164406 10.43600 
1 1 1   -9   19   15 o   61.272   4.3660   55.045   6.9405   23.457   10.568   79.004   9.2037   30.067   10.697   72.448   4.8932 -42.38103 11.76320 
1 1 1   -9   19   16 o   17.887   6.4778   5.3511   3.8940  -0.9730   5.7582   10.681   5.2860   14.065   6.5307   23.663   7.5684 -9.597671 9.996589 
1 1 1   -9   20    1 o   34.968   6.9145   18.097   6.0907   24.552   9.4128   13.447   7.9884   39.139   9.3392   29.073   9.3046 10.06547 13.18320 
1 1 1   -9   20    2 o   22.079   7.7256   6.9499   5.4936   0.9898   8.1521   11.908   7.4355   19.374   8.4751   27.486   8.9919 -8.111286 12.35644 
1 1 1   -9   20    3 o   31.986   7.0777   15.454   5.7557   14.060   8.3992   16.689   7.9030   29.263   9.5561   32.025   9.0491 -2.761841 13.16072 
1 1 1   -9   20    4 o   33.660   6.9427   17.128   5.9003   17.408   8.9541   16.914   7.8443   31.936   9.7996   32.036   9.0026 -0.1001663 13.30711 
1 1 1   -9   20    5 o   12.711   6.0490  -5.4559   5.5045 -13.6999   8.1653   1.4114   7.4524   13.424   6.6078   18.572   8.1142 -5.147481 10.46437 
1 1 1   -9   20    6 o   47.136   5.2141   31.799   6.3109   33.266   9.3089   30.551   8.5848   45.604   8.1137   44.018   7.7512 1.586067 11.22105 
1 1 1   -9   20    7 o   19.190   7.0180   5.2399   4.5866   4.9337   6.5476   5.5350   6.4271   19.956   8.0823   20.381   8.0912 -0.4253941 11.43642 
1 1 1   -9   20    8 o   11.128   5.2226  -3.0111   3.8476  -3.2549   5.3643  -2.7528   5.5218   13.310   6.2210   13.773   6.3951 -0.4627686 8.921767 
1 1 1   -9   20    9 o   15.586   6.3492   2.4725   4.0682   2.6973   5.7737   2.2508   5.7331   17.303   7.3446   16.943   7.2583 0.3601036 10.32602 
1 1 1   -9   20   10 o   56.384   3.7106   44.260   5.4333   29.183   7.5463   60.488   7.8292   42.513   7.0437   64.826   4.6556 -22.31369 8.443191 
1 1 1   -9   20   11 o   50.470   3.9878   36.109   5.2133   13.677   6.8762   66.437   7.9952   26.794   8.6386   67.762   4.5444 -40.96794 9.761028 
1 1 1   -9   20   12 o   20.370   6.6412   7.0121   4.0574   1.8128   5.6373   12.600   5.8443   15.898   6.9986   25.997   7.9054 -10.09930 10.55820 
1 1 1   -9   20   13 o   13.745   5.9232   1.3676   3.8603  -4.0238   5.3870   7.0582   5.5345   12.344   5.9045   19.791   7.6090 -7.446847 9.631203 
1 1 1   -9   20   14 o   38.066   4.8084   22.020   4.6735   12.288   6.4553   32.738   6.7748   24.305   8.3819   44.968   5.9122 -20.66312 10.25720 
1 1 1   -9   21    1 o   18.407   7.1931   4.0687   5.0083   0.7830   7.4682   6.7540   6.7515   18.148   8.0189   21.866   8.4047 -3.717976 11.61640 
1 1 1   -9   21    2 o   27.299   7.1109   11.706   5.1200   14.451   7.9696   9.7760   6.6813   28.856   9.2998   24.558   8.5240 4.297754 12.61522 
1 1 1   -9   21    3 o   19.209   6.9672   5.2609   4.5071   4.5643   6.5231   5.8972   6.2346   19.694   8.0333   20.644   8.0371 -0.9496651 11.36348 
1 1 1   -9   21    4 o   20.469   6.8598   6.4204   4.3197   0.3291   6.1101   12.507   6.1079   16.263   7.2163   27.324   8.0288 -11.06051 10.79524 
1 1 1   -9   21    5 o   26.283   6.5488   10.879   4.4786   12.414   6.3673   9.3766   6.3006   26.843   8.2682   23.619   8.2731 3.224257 11.69648 
1 1 1   -9   21    6 o   15.418   6.2883   2.3819   3.9965   1.0819   5.4999   3.8361   5.8171   15.892   6.9564   18.205   7.5234 -2.312059 10.24661 
1 1 1   -9   21    7 o   13.627   5.9273   0.5754   3.9383  -1.9309   5.4042   3.4137   5.7511   13.858   6.3965   17.694   7.4101 -3.836221 9.789014 
1 1 1   -9   21    8 o   13.857   5.9431   1.1009   3.8518   1.4610   5.1732   0.6530   5.7700   15.568   6.7822   15.598   6.9612 -0.3044319E-01 9.718848 
1 1 1   -9   21    9 o   11.585   5.2804  -1.0334   3.5290  -5.4481   5.1986   2.7399   4.8060   11.720   5.6555   16.043   6.7491 -4.323339 8.805434 
1 1 1   -9   21   10 o   12.253   5.4665  -0.0697   3.5553   1.4384   5.3094  -1.2957   4.7870   15.286   6.7575   13.046   6.0210 2.240512 9.050779 
1 1 1   -9   21   11 o   24.137   8.3567   11.968   6.4196   11.968   6.4196   0.0000   0.0000   24.137   8.3567  ?   ?  0.000000 8.356655 
1 1 1   -9   21   12 o   32.185   5.5499   16.566   4.4963   7.2773   6.0539   27.992   6.7148   19.654   7.8369   40.604   6.5557 -20.95058 10.21735 
1 1 1   -9   22    1 o   16.299   6.5520   2.9588   4.2679   0.5657   6.0677   5.3020   6.0043   16.183   7.1853   19.610   7.8093 -3.426996 10.61198 
1 1 1   -9   22    2 o   27.412   6.2771   11.776   4.3968   9.8418   5.9829   14.048   6.4832   23.928   8.0729   28.295   8.2598 -4.367367 11.54967 
1 1 1   -9   22    3 o   13.019   5.7648  -0.0973   3.8796  -3.7662   5.6231   3.2358   5.3596   13.237   6.2438   17.299   7.1912 -4.062214 9.523539 
1 1 1   -9   22    4 o   10.027   4.8147  -4.2157   3.6600  -2.2156   4.9699  -6.5856   5.4100   13.086   6.0730   11.722   5.6837 1.364248 8.317798 
1 1 1   -9   22    5 o   14.690   6.1426   1.9449   3.9432   9.0276   5.6036  -5.0029   5.5499   22.587   7.8082   12.443   5.9626 10.14463 9.824513 
1 1 1   -9   22    6 o   11.064   5.2110  -2.7572   3.8896  -3.1797   5.3276  -2.2748   5.6920   12.849   6.0658   13.702   6.4058 -0.8538656 8.822026 
1 1 1   -9   22    7 o   11.670   5.4015  -1.6099   3.8936  -4.5042   5.1032   2.4218   6.0231   11.874   5.6974   16.476   7.2440 -4.601649 9.216055 
1 1 1   -9   22    8 o   14.151   5.9546   1.9740   3.7427   1.9205   5.3146   2.0266   5.2716   15.448   6.7980   15.490   6.7945 -0.4186249E-01 9.611358 
1 1 1   -9   22    9 o   15.950   7.1041   2.1911   5.9773   2.1911   5.9773   0.0000   0.0000   15.950   7.1041  ?   ?  0.000000 7.104118 
1 1 1   -9   22   10 o   15.663   6.2189   3.6053   3.7973   0.6436   5.5284   6.2506   5.2249   14.577   6.6304   18.627   7.3268 -4.050530 9.881472 
1 1 1   -9   23    1 o   9.9162   4.7832  -4.4600   3.7088  -4.6942   5.3365  -4.2412   5.1581   12.233   5.8580   12.195   5.8179 0.3732872E-01 8.256138 
1 1 1   -9   23    2 o   16.822   6.5363   4.0789   4.1172   0.0231   5.5529   9.0307   6.1358   14.753   6.6850   22.050   8.1090 -7.296797 10.50923 
1 1 1   -9   23    3 f   12.767   5.7313  -0.1608   3.9735   0.0777   5.4942  -0.4223   5.7535   14.623   6.6355   14.590   6.6849 0.3339005E-01 9.419051 
1 1 1   -9   23    4 f   16.592   6.5198   4.0682   4.1333  -0.0260   5.6756   8.6918   6.0314   14.620   6.6764   21.316   8.0009 -6.695559 10.42059 
1 1 1   -9   23    5 o   15.326   6.3389   2.9236   4.1344   2.2968   5.6583   3.6417   6.0557   15.883   7.0009   17.009   7.3741 -1.126282 10.16805 
1 1 1   -9   23    6 o   14.597   6.1616   2.3011   4.0275   3.7920   5.5706   0.6683   5.8297   16.776   7.1698   14.929   6.7976 1.846905 9.879964 
1 1 1   -9   23    7 o   9.0974   4.4508  -5.1726   3.5315  -3.4734   5.0890  -6.7508   4.9046   12.047   5.7559   10.552   5.1795 1.495107 7.743239 
1 1 1   -9   24    1 o   11.329   5.3038  -2.0532   3.9266   2.6028   5.4673  -7.0134   5.6431   15.938   6.9571   11.471   5.6150 4.467420 8.940383 
1 1 1   -9   24    2 o   12.725   5.7013   0.1637   3.9111   0.8309   5.3949  -0.5754   5.6781   14.673   6.6242   14.133   6.5349 0.5399094 9.305118 
1 1 1   -9   24    3 o   15.765   6.4367   3.5073   4.1929   4.3375   5.7031   2.5307   6.1855   17.122   7.2845   16.146   7.2063 0.9757614 10.24671 
1 1 1   -8  -25    6 o   14.016   6.1012   0.6246   4.1790  -0.0671   5.4393   1.6211   6.5286   15.029   6.7290   17.123   7.5349 -2.094699 10.10225 
1 1 1   -8  -25    7 o   41.915   7.2673   28.456   7.6666   0.0000   0.0000   28.456   7.6666  ?   ?    41.915   7.2673 0.000000 7.267298 
1 1 1   -8  -24    1 o   32.823   7.7063   17.957   6.4928   17.957   6.4928   0.0000   0.0000   32.823   7.7063  ?   ?  0.000000 7.706320 
1 1 1   -8  -24    2 o   34.646   5.5022   17.839   4.8119   18.061   6.9611   17.636   6.6589   32.513   8.1997   32.374   7.9373 0.1394577 11.41205 
1 1 1   -8  -24    3 o   16.044   6.4238   2.8156   4.0849  -2.7689   5.7648   8.4470   5.7890   14.046   6.5262   22.704   7.9313 -8.657737 10.27122 
1 1 1   -8  -24    4 o   27.798   6.0472   11.812   4.2651   9.4325   6.0492   14.165   6.0146   23.790   8.1170   29.199   7.7562 -5.408773 11.22697 
1 1 1   -8  -24    5 o   17.756   6.4794   4.3987   3.9066   1.9179   5.2510   7.4740   5.8463   16.441   6.9922   21.799   7.9307 -5.357922 10.57296 
1 1 1   -8  -24    6 o   36.963   4.8740   19.648   4.5901   14.587   6.3418   25.217   6.6521   29.497   8.0210   40.607   6.4915 -11.11007 10.31874 
1 1 1   -8  -24    8 o   21.308   8.7131   6.1791   7.6979   0.0000   0.0000   6.1791   7.6979  ?   ?    21.308   8.7131 0.000000 8.713105 
1 1 1   -8  -24    9 o   26.839   6.4125   11.193   4.4331   20.755   6.3055   1.8464   6.2339   36.436   6.8788   17.319   7.4951 19.11743 10.17317 
1 1 1   -8  -24   10 o   12.673   5.6423  -0.5000   3.7667   3.4168   5.2361  -4.7006   5.4225   17.645   7.1974   12.716   6.0376 4.929149 9.394400 
1 1 1   -8  -24   11 o   20.427   6.6635   6.4581   4.0844   9.6787   5.7978   3.2853   5.7547   24.092   7.9430   17.914   7.4496 6.177895 10.88977 
1 1 1   -8  -24   12 o   26.024   6.1874   10.474   4.1434   5.3017   5.4885   17.327   6.3181   19.480   7.5529   32.521   7.5795 -13.04004 10.70024 
1 1 1   -8  -24   13 o   17.382   6.3958   4.1806   3.8178   7.5199   5.4188   0.8894   5.3797   21.707   7.6667   15.758   6.8892 5.948297 10.30724 
1 1 1   -8  -24   14 o   12.104   5.4555  -0.9415   3.6419  -0.0803   4.9443  -1.9629   5.3846   14.569   6.4767   13.973   6.4261 0.5956717 9.123735 
1 1 1   -8  -23    1 o   21.131   7.8865   6.4400   5.8439   6.4400   5.8439   0.0000   0.0000   21.131   7.8865  ?   ?  0.000000 7.886544 
1 1 1   -8  -23    2 o   26.153   6.1831   10.311   4.1565   17.710   6.4662   5.1017   5.4260   33.505   7.5686   19.689   7.5425 13.81583 10.68518 
1 1 1   -8  -23    3 o   42.984   4.3420   25.691   4.8073   25.472   7.1431   25.872   6.4994   41.004   6.9167   41.949   6.1124 -0.9450951 9.230530 
1 1 1   -8  -23    4 o   31.556   4.9910   14.204   3.9763   11.512   5.8125   16.572   5.4515   26.904   7.8115   33.223   6.5161 -6.319220 10.17245 
1 1 1   -8  -23    6 o   22.359   5.8660   7.4186   3.4680   6.2258   5.3374   8.2901   4.5623   20.930   7.5832   23.304   6.9621 -2.374821 10.29447 
1 1 1   -8  -23    7 f   19.141   6.0556   5.3208   3.3911   2.7107   4.8458   7.8256   4.7472   17.079   6.9404   22.683   7.1636 -5.603203 9.974274 
1 1 1   -8  -23    8 o   20.885   6.1262   6.4771   3.5588   5.4553   5.3029   7.3143   4.8004   20.100   7.5105   22.035   7.2257 -1.934475 10.42201 
1 1 1   -8  -23    9 o   22.747   6.3976   7.8029   3.9597   13.061   5.1691   0.3360   6.1602   29.198   6.8901   16.665   7.3266 12.53330 10.05745 
1 1 1   -8  -23   10 o   16.753   6.3019   3.4479   3.7457   3.3093   4.7853   3.6671   6.0190   17.535   6.9753   18.901   7.7140 -1.365879 10.40002 
1 1 1   -8  -23   11 o   14.382   5.8555   1.6760   3.4578  -2.7001   4.2896   9.7948   5.8428   12.200   5.6548   24.809   7.9593 -12.60969 9.763577 
1 1 1   -8  -23   12 o   26.284   5.8164   10.289   3.8868   10.121   5.3593   10.476   5.6455   25.230   7.5476   25.558   7.7693 -0.3283939 10.83183 
1 1 1   -8  -23   13 o   17.611   6.3977   4.1996   3.8026   5.0062   5.0860   3.1772   5.7262   19.290   7.3231   18.084   7.4683 1.205584 10.45958 
1 1 1   -8  -23   14 o   36.041   4.7829   18.523   4.3906   21.431   6.1928   15.583   6.2258   37.518   6.5594   31.000   7.7197 6.518208 10.13018 
1 1 1   -8  -23   15 o   29.828   5.4380   13.122   4.0799   16.689   5.5978   9.0805   5.9588   32.770   6.7653   23.599   8.0561 9.171410 10.51997 
1 1 1   -8  -23   16 o   17.872   6.2936   4.5719   3.6490   10.545   4.9986  -2.2433   5.3393   25.591   7.1847   13.843   6.3783 11.74851 9.607383 
1 1 1   -8  -23   17 o   18.348   6.2473   4.9541   3.5833   6.6442   4.8652   2.9504   5.2974   20.757   7.2699   17.316   7.1697 3.440762 10.21062 
1 1 1   -8  -22    1 o   15.809   5.8420   3.0093   3.1910   5.9537   5.4640   1.4855   3.9309   20.903   7.6575   14.967   6.1849 5.936339 9.843334 
1 1 1   -8  -22    2 o   55.622   3.7001   41.892   5.3440   40.708   7.9352   42.874   7.2291   53.499   5.7710   55.440   5.0484 -1.941307 7.667482 
1 1 1   -8  -22    4 o   33.397   4.5925   15.505   3.8995   17.932   6.3727   14.052   4.9302   34.518   7.2977   30.974   6.3092 3.543789 9.646902 
1 1 1   -8  -22    5 o   40.142   4.1261   22.049   4.2640   17.755   6.3665   25.542   5.7421   34.357   7.3197   42.654   5.2667 -8.297401 9.017548 
1 1 1   -8  -22    6 o   62.805   3.4118   52.990   5.5750   47.393   8.1308   57.955   7.6588   58.165   5.4150   65.001   4.5403 -6.836323 7.066510 
1 1 1   -8  -22    7 o   24.987   5.5541   9.0111   3.5304   4.5114   5.3380   12.510   4.7068   19.505   7.4790   29.186   6.3553 -9.681293 9.814529 
1 1 1   -8  -22    8 o   42.357   3.8860   24.406   4.2506   29.152   6.5111   20.881   5.6113   45.394   5.6118   38.230   5.8027 7.164707 8.072456 
1 1 1   -8  -22    9 o   19.332   5.8034   5.3578   3.1644   4.0905   4.5199   6.5762   4.4318   18.391   6.9216   21.328   6.9403 -2.936506 9.801913 
1 1 1   -8  -22   10 o   22.672   6.0203   7.5373   3.6244   13.892   5.0215   0.6269   5.2366   30.684   6.4703   16.007   6.8984 14.67685 9.457946 
1 1 1   -8  -22   11 o   23.351   5.8052   7.9761   3.5250   13.517   4.6730   0.6604   5.3694   30.410   6.0965   16.170   6.9770 14.23941 9.265324 
1 1 1   -8  -22   12 o   25.057   5.6542   9.1509   3.6121   8.7708   4.5990   9.7628   5.8355   24.117   6.9329   25.166   7.9418 -1.048954 10.54213 
1 1 1   -8  -22   13 o   38.436   4.2068   20.372   4.1537   19.827   5.4201   21.148   6.4657   37.075   5.7871   37.651   6.8272 -0.5762062 8.949945 
1 1 1   -8  -22   14 o   26.306   5.6955   10.127   3.7993   12.759   5.0996   6.8439   5.6958   29.001   6.8436   21.815   7.8435 7.186047 10.40938 
1 1 1   -8  -22   15 o   34.748   4.7639   17.027   4.2093   11.028   5.6230   24.673   6.3484   26.449   7.6841   41.042   6.1093 -14.59233 9.816758 
1 1 1   -8  -22   16 o   13.163   5.5493   0.7915   3.2603   0.8360   4.2678   0.7290   5.0525   14.670   6.2728   15.587   6.7465 -0.9169292 9.212157 
1 1 1   -8  -22   18 o   27.874   5.2151   11.365   3.6567   16.849   5.1102   5.6111   5.2349   33.505   6.0634   19.888   7.4561 13.61795 9.610281 
1 1 1   -8  -22   19 o   10.138   4.7006  -2.0124   2.9674  -1.2336   4.0450  -2.9199   4.3666   12.619   5.7128   12.081   5.6354 0.5370922 8.024610 
1 1 1   -8  -22   20 o   21.940   7.2360   7.6178   4.8115   7.6178   4.8115   0.0000   0.0000   21.940   7.2360  ?   ?  0.000000 7.236032 
1 1 1   -8  -21    2 f   52.617   3.5961   37.146   4.9118   33.997   7.5930   39.411   6.4410   49.151   6.0427   53.739   4.6348 -4.588436 7.615518 
1 1 1   -8  -21    3 o   11.120   4.8651  -0.4144   2.6871  -0.0882   4.5394  -0.5903   3.3340   14.710   6.3810   12.257   5.3894 2.452906 8.352387 
1 1 1   -8  -21    4 o   21.211   5.6261   6.4056   3.1676   5.9536   4.7477   6.7683   4.2524   20.980   7.1908   21.834   6.7622 -0.8532391 9.870904 
1 1 1   -8  -21    5 o   38.695   3.9754   20.254   3.9601   22.132   6.2161   18.972   5.1376   39.535   6.2266   36.862   5.5056 2.672596 8.311598 
1 1 1   -8  -21    6 o   33.057   4.3841   14.949   3.6913   21.594   6.1148   11.139   4.6302   39.059   6.2019   27.752   6.5025 11.30755 8.985879 
1 1 1   -8  -21    7 o   38.096   3.9927   19.644   3.9132   22.938   6.0614   17.290   5.1242   40.407   5.9198   35.037   5.8034 5.369900 8.289917 
1 1 1   -8  -21    8 o   51.262   3.5523   35.197   4.7263   37.872   7.0483   33.012   6.3709   52.446   5.2152   49.016   5.0493 3.430332 7.259051 
1 1 1   -8  -21    9 o   11.635   4.9974   0.0064   2.7306   3.3399   4.3634  -2.1392   3.5008   17.658   6.7640   11.377   5.2135 6.281094 8.540027 
1 1 1   -8  -21   10 o   13.690   5.4240   1.5630   2.8830  -1.0356   4.2212   3.8347   3.9469   13.464   5.9849   17.800   6.5100 -4.335881 8.843044 
1 1 1   -8  -21   11 o   35.420   5.5460   17.662   4.9618   19.755   5.8016   11.964   9.5742   37.189   6.1915   28.251   10.168 8.937399 11.90463 
1 1 1   -8  -21   12 f   25.060   6.2233   9.1405   4.0542   5.9723   4.8552   16.438   7.3685   20.916   7.2660   32.625   8.5463 -11.70844 11.21759 
1 1 1   -8  -21   13 o   23.053   6.1420   7.7382   3.7643   8.4348   4.8010   6.6266   6.0648   23.900   7.1424   22.176   8.0760 1.723272 10.78128 
1 1 1   -8  -21   14 o   14.883   5.7288   2.2849   3.1398   1.4061   4.0070   3.6830   5.0539   15.087   6.2403   18.490   7.2257 -3.402764 9.547360 
1 1 1   -8  -21   16 o   18.979   6.4644   5.0037   3.8367   2.5097   5.4049   7.5368   5.4471   17.642   7.2676   22.639   7.7026 -4.996145 10.58996 
1 1 1   -8  -21   17 o   21.920   5.7666   7.0560   3.3455   6.4289   4.3583   7.9555   5.2200   20.980   6.8852   22.999   7.5346 -2.018850 10.20671 
1 1 1   -8  -21   18 o   31.097   4.6274   13.619   3.6434   18.629   4.9183   7.5259   5.4240   36.030   5.3929   22.391   7.6854 13.63846 9.388742 
1 1 1   -8  -21   19 o   32.072   4.3163   14.409   3.5234   18.805   4.8476   9.4867   5.1301   36.135   5.2939   24.559   7.3930 11.57660 9.092976 
1 1 1   -8  -21   20 f   15.529   5.6960   3.0754   3.0247   6.0743   4.0516  -0.7004   4.5462   20.125   6.6402   13.800   6.1674 6.324355 9.062521 
1 1 1   -8  -20    1 o   38.347   4.0056   19.821   3.9522   18.294   6.2303   20.849   5.1125   35.765   6.9207   38.957   5.1516 -3.191601 8.627527 
1 1 1   -8  -20    2 f   15.742   5.5780   2.9924   2.8707   1.5396   4.9861   3.7127   3.5110   16.822   6.9597   17.403   6.1685 -0.5814285 9.299923 
1 1 1   -8  -20    3 o   11.537   5.0355  -0.4332   2.8638   4.6280   5.0639  -2.8132   3.4724   19.905   7.3586   10.935   5.0754 8.969797 8.939161 
1 1 1   -8  -20    4 f   53.064   3.4566   37.473   4.7640   42.370   7.8130   34.576   6.0106   55.695   5.4412   50.594   4.5994 5.101059 7.124631 
1 1 1   -8  -20    5 o   32.974   4.2042   14.728   3.5380   17.138   6.0968   13.505   4.3443   34.654   6.9782   31.150   5.5434 3.504084 8.912069 
1 1 1   -8  -20    6 o   50.618   3.4388   34.098   4.5188   30.651   7.0361   36.519   5.8953   47.145   5.8398   52.095   4.3737 -4.950554 7.296029 
1 1 1   -8  -20    7 f   30.648   4.5511   12.833   3.5320   12.733   5.8306   12.891   4.4391   29.640   7.5205   30.329   5.8161 -0.6892319 9.507077 
1 1 1   -8  -20    8 o   15.678   5.5804   2.9366   2.8763   1.2735   4.4283   4.1502   3.7829   15.843   6.5572   18.244   6.4093 -2.401064 9.169339 
1 1 1   -8  -20    9 o   34.609   4.0068   16.165   3.5545   16.865   5.6353   15.703   4.5806   34.521   6.4890   33.675   5.3904 0.8462639 8.435868 
1 1 1   -8  -20   10 o   32.323   4.4154   14.233   3.6297   8.8358   5.4598   18.507   4.8589   24.898   7.6542   36.661   5.2226 -11.76366 9.266197 
1 1 1   -8  -20   11 o   58.213   4.3407   45.642   6.5515   0.0000   0.0000   45.642   6.5515  ?   ?    58.213   4.3407 0.000000 4.340706 
1 1 1   -8  -20   12 o   25.123   6.8166   9.1020   4.5862   6.6441   5.1934   17.808   9.7744   22.137   7.5211   33.914   10.204 -11.77744 12.67604 
1 1 1   -8  -20   14 o   59.167   9.3642   53.160   13.988   0.0000   0.0000   53.160   13.988  ?   ?    59.167   9.3642 0.000000 9.364241 
1 1 1   -8  -20   15 f   15.533   5.8386   2.6518   3.2141   1.5587   3.8357   5.2290   5.8896   15.098   6.1595   20.851   7.8888 -5.752217 10.00863 
1 1 1   -8  -20   16 o   43.348   3.8144   25.417   4.2742   27.489   5.7186   22.794   6.4335   44.560   5.0005   39.821   6.4035 4.738770 8.124614 
1 1 1   -8  -20   17 o   22.101   7.6725   6.8908   5.4133   0.0000   0.0000   6.8908   5.4133  ?   ?    22.101   7.6725 0.000000 7.672516 
1 1 1   -8  -20   18 o   17.591   5.8588   4.2470   3.1515   8.3611   4.1038  -1.6672   4.9203   23.758   6.4490   13.995   6.3215 9.762649 9.030559 
1 1 1   -8  -20   20 o   32.081   3.7339   14.116   3.0698   18.244   4.3132   9.8780   4.3699   36.062   4.6910   25.584   6.5211 10.47799 8.033085 
1 1 1   -8  -20   21 f   24.357   4.5323   8.4493   2.7769   11.976   3.8260   4.5231   4.0368   28.726   5.2950   18.238   6.5969 10.48815 8.459120 
1 1 1   -8  -19    1 o   24.241   5.3876   8.1945   3.3222   13.395   5.7697   5.6153   4.0634   30.622   7.3152   20.491   6.6443 10.13133 9.882202 
1 1 1   -8  -19    2 o   18.898   5.9267   4.8030   3.2550   0.4461   5.2648   7.4989   4.1414   16.452   6.9992   23.153   6.5537 -6.701170 9.588472 
1 1 1   -8  -19    3 o   41.378   3.9979   22.895   4.2663   18.878   6.5509   25.854   5.6220   36.606   7.1088   43.715   5.0153 -7.108803 8.699885 
1 1 1   -8  -19    4 f   43.997   3.7286   25.776   4.2439   26.572   6.4824   25.179   5.6142   44.102   5.7665   43.126   5.0824 0.9754181 7.686617 
1 1 1   -8  -19    5 o   75.994   3.1989   76.111   6.3485   73.003   9.4684   78.650   8.5569   73.801   4.9412   76.858   4.2802 -3.056343 6.537233 
1 1 1   -8  -19    6 o   41.641   3.8785   23.142   4.1692   12.853   6.0707   32.328   5.7358   30.012   7.7058   49.105   4.5236 -19.09256 8.935496 
1 1 1   -8  -19    7 o   63.080   3.2021   52.582   5.2577   50.845   8.0452   53.877   6.9462   61.484   5.0553   63.583   4.2070 -2.099079 6.576833 
1 1 1   -8  -19    8 o   23.780   5.3224   7.8677   3.2228   6.8584   5.1896   8.5014   4.1119   22.694   7.5164   24.590   6.3566 -1.895473 9.843872 
1 1 1   -8  -19    9 o   58.987   3.2419   46.040   4.9749   43.261   7.5262   48.197   6.6298   56.607   5.1474   60.076   4.2532 -3.469200 6.677223 
1 1 1   -8  -19   10 o  124.373   3.0871  203.972   10.027  208.032   14.960  200.661   13.511  124.872   4.5875  122.845   4.2114 2.026482 6.227465 
1 1 1   -8  -19   13 o   28.280   5.5700   11.175   3.9672   11.133   4.8222   11.264   6.9789   27.924   6.6986   27.949   8.6640 -0.2489090E-01 10.95156 
1 1 1   -8  -19   14 o   36.503   4.5255   18.106   4.2216   16.786   5.1450   20.828   7.3856   34.668   5.8939   37.939   7.7170 -3.271152 9.710323 
1 1 1   -8  -19   15 o   49.075   3.8852   32.299   4.9386   34.226   6.3053   29.240   7.9434   50.157   4.8754   45.414   6.9160 4.742878 8.461728 
1 1 1   -8  -19   16 o   18.875   6.0282   4.8682   3.3544   6.6545   4.0636   1.0479   5.9428   21.704   6.5902   17.550   7.4506 4.153759 9.946939 
1 1 1   -8  -19   17 o   45.571   3.8094   27.972   4.4919   29.150   5.7994   26.205   7.1017   46.081   4.8940   42.861   6.5528 3.220654 8.178669 
1 1 1   -8  -19   18 o   30.303   4.7659   12.764   3.6470   15.843   4.6938   8.0721   5.7934   33.499   5.5603   23.702   7.9442 9.797638 9.696774 
1 1 1   -8  -19   19 o   46.020   3.2750   28.405   3.9102   47.955   5.9948   13.928   5.1586   59.561   3.8752   30.799   6.6113 28.76180 7.663321 
1 1 1   -8  -19   21 o   24.592   4.5526   8.5300   2.8161   16.185   4.0106   1.0862   3.9550   34.045   4.6310   14.618   6.1347 19.42697 7.686396 
1 1 1   -8  -19   22 o   14.721   6.4728  -0.1289   4.8095  -0.1289   4.8095   0.0000   0.0000   14.721   6.4728  ?   ?  0.000000 6.472846 
1 1 1   -8  -18    1 o  106.432   3.1410  148.931   8.7303  149.129   13.031  148.769   11.760  106.054   4.7050  106.076   4.2451 -0.2146149E-01 6.336998 
1 1 1   -8  -18    2 o   41.752   4.0136   23.211   4.3223   25.428   6.7114   21.639   5.6501   43.199   6.1203   39.939   5.5686 3.260098 8.274467 
1 1 1   -8  -18    3 o   88.900   3.0949  103.836   7.1852  100.660   10.685  106.459   9.7083   87.054   4.7174   89.798   4.1398 -2.743851 6.276290 
1 1 1   -8  -18    4 o  104.389   3.0977  143.156   8.4449  142.258   12.554  143.897   11.413  103.672   4.6371  104.398   4.1860 -0.7257462 6.247016 
1 1 1   -8  -18    5 o   49.302   3.7697   32.204   4.8168   26.275   7.2087   36.987   6.4743   43.845   6.4919   52.642   4.7610 -8.796654 8.050570 
1 1 1   -8  -18    6 o   16.452   5.5902   3.3500   2.8691   6.0284   4.8032   1.8643   3.5774   21.657   7.2336   15.390   6.0597 6.267213 9.436399 
1 1 1   -8  -18    7 o   13.657   5.3682   1.4628   2.8029  -1.2288   4.6772   2.9712   3.5012   14.406   6.3567   16.626   6.1238 -2.220370 8.826618 
1 1 1   -8  -18    8 o   43.434   3.7647   25.044   4.2280   21.226   6.5405   27.785   5.5415   39.265   6.6134   45.562   4.7260 -6.296547 8.128499 
1 1 1   -8  -18   11 o   83.188   2.9446   90.972   6.3971   85.157   9.3961   95.995   8.7337   80.003   4.5157   85.233   3.9237 -5.229836 5.982263 
1 1 1   -8  -18   12 o   21.042   5.2290   6.1436   2.8607   5.3529   4.1916   6.8331   3.9141   20.297   6.7567   22.220   6.3981 -1.923512 9.305306 
1 1 1   -8  -18   13 o   33.931   3.8542   15.431   3.3547   12.143   5.0539   18.020   4.4854   29.327   6.7401   36.456   4.8303 -7.128664 8.292189 
1 1 1   -8  -18   14 f   69.797   3.4384   64.382   6.2673   57.190   7.9799   75.960   10.125   65.283   4.7123   75.075   5.1961 -9.791595 7.014602 
1 1 1   -8  -18   15 o   59.062   3.5446   46.344   5.4420   48.675   7.1160   43.061   8.4460   60.202   4.5600   56.099   5.8511 4.102852 7.418202 
1 1 1   -8  -18   16 o   15.015   5.6284   2.3691   2.9829   4.7826   3.4399  -4.9472   5.9891   18.895   6.1119   14.159   6.6030 4.736312 8.997469 
1 1 1   -8  -18   17 o   37.335   4.0518   18.803   3.8872   13.816   4.7435   29.001   6.7827   31.315   6.0189   45.795   5.8016 -14.47932 8.359749 
1 1 1   -8  -18   18 o   12.816   5.1539   1.1451   2.6420   1.0722   3.2413   1.2895   4.5606   13.761   5.6436   15.969   6.6356 -2.208415 8.710951 
1 1 1   -8  -18   19 o   20.123   5.1350   5.7307   2.7074   7.4869   3.3270   2.2876   4.6585   22.904   5.6073   16.931   6.8313 5.972998 8.837917 
1 1 1   -8  -18   20 o   75.788   3.8281   77.275   7.5522   77.275   7.5522   0.0000   0.0000   75.788   3.8281  ?   ?  0.000000 3.828116 
1 1 1   -8  -18   21 o   14.445   4.9154   2.7024   2.2183   4.2282   2.9786   0.8023   3.3240   17.524   5.6892   13.469   5.6365 4.054923 8.008522 
1 1 1   -8  -17    1 o  104.649   3.7252  144.030   10.181  148.696   21.872  142.740   11.503  104.679   8.0630  104.070   4.2323 0.6088257 9.106231 
1 1 1   -8  -17    2 o   90.283   3.1020  106.951   7.3139   97.414   10.558  115.751   10.142   85.764   4.7321   93.747   4.1425 -7.983467 6.289096 
1 1 1   -8  -17    3 o   58.782   3.3371   45.511   5.1016   41.970   7.6381   48.362   6.8549   56.072   5.2782   60.420   4.3740 -4.348156 6.855023 
1 1 1   -8  -17    4 o   45.521   3.5285   27.383   4.1619   30.018   6.4858   25.538   5.4265   47.330   5.3406   43.718   4.8339 3.612564 7.203400 
1 1 1   -8  -17    5 o   73.634   3.0639   71.121   5.8918   76.466   9.0476   67.186   7.7634   76.004   4.5797   71.307   4.1873 4.696564 6.205457 
1 1 1   -8  -17    6 o  107.352   2.9889  151.139   8.3795  148.756   12.307  153.197   11.441  106.226   4.4365  107.883   4.0609 -1.657143 6.014386 
1 1 1   -8  -17    9 o  127.077   2.9838  211.843   9.9023  205.505   14.452  217.452   13.595  124.813   4.4337  128.497   4.0514 -3.684845 6.005964 
1 1 1   -8  -17   10 f   54.712   4.8748   39.896   6.8923   39.896   6.8923   0.0000   0.0000   54.712   4.8748  ?   ?  0.000000 4.874825 
1 1 1   -8  -17   11 o  143.834   3.0306  271.567   11.384  259.428   16.218  283.356   15.983  140.165   4.4305  146.578   4.1754 -6.412842 6.088008 
1 1 1   -8  -17   12 o  101.411   2.8536  134.957   7.5575  135.370   11.214  134.614   10.230  101.262   4.2404  101.069   3.8757 0.1925049 5.744745 
1 1 1   -8  -17   13 o   61.303   2.9489   49.358   4.7210   50.390   7.1661   48.566   6.2753   61.550   4.4892   60.537   3.9918 1.013081 6.007227 
1 1 1   -8  -17   14 o   54.247   3.0557   38.814   4.3112   43.395   6.6960   35.571   5.6345   57.038   4.5326   51.685   4.2110 5.353039 6.186863 
1 1 1   -8  -17   15 o   22.662   5.6815   7.1545   3.3561   6.6317   4.0199   8.3574   6.0973   21.956   6.5297   24.891   8.1426 -2.934919 10.43739 
1 1 1   -8  -17   16 o   42.194   3.9023   23.783   4.2512   18.132   5.2883   34.106   7.1476   36.275   5.7760   50.080   5.5589 -13.80483 8.016500 
1 1 1   -8  -17   17 o   36.554   4.2495   18.012   3.9810   19.673   5.0242   15.211   6.5256   37.941   5.2080   32.477   7.7934 5.464226 9.373399 
1 1 1   -8  -17   18 o   59.404   3.1143   46.740   4.8145   51.840   6.4828   40.467   7.1894   62.287   4.0067   54.604   5.1007 7.683022 6.486181 
1 1 1   -8  -17   19 o   23.241   4.8785   7.5331   2.8666   10.544   3.6717   2.8333   4.5875   27.475   5.3094   17.523   6.8741 9.951485 8.685788 
1 1 1   -8  -17   20 o   10.728   4.5874   0.0321   2.2825  -0.6293   2.7645   1.4483   4.0455   11.102   4.8935   15.371   6.3044 -4.268742 7.980742 
1 1 1   -8  -17   21 o   25.466   4.1578   8.9331   2.6698   8.9928   3.3342   8.8264   4.4567   25.215   5.2347   24.597   6.7389 0.6179581 8.533171 
1 1 1   -8  -17   22 o   13.274   4.6227   2.1919   1.9658   0.8513   2.4951   4.3857   3.1919   12.092   4.9544   17.911   5.8930 -5.819064 7.698911 
1 1 1   -8  -17   23 o   20.401   4.0609   5.8178   2.0875   4.7200   2.5549   8.0221   3.6204   18.200   5.1460   23.435   5.9151 -5.234411 7.840271 
1 1 1   -8  -16    1 o   48.868   3.6066   31.523   4.5702   30.774   6.8902   32.111   6.1069   47.913   5.6130   49.119   4.8229 -1.205898 7.400410 
1 1 1   -8  -16    2 o   28.446   4.8158   10.954   3.4499   8.8881   5.3961   12.382   4.4866   25.575   7.5555   30.072   5.9238 -4.496836 9.600841 
1 1 1   -8  -16    3 o   40.912   3.8461   22.177   4.0610   21.043   6.1697   23.044   5.3942   39.382   6.2042   41.492   5.0845 -2.109871 8.021478 
1 1 1   -8  -16    4 o   83.903   2.9945   92.252   6.5613   89.179   9.6787   94.865   8.9252   82.183   4.5271   84.961   4.0226 -2.777756 6.056044 
1 1 1   -8  -16    7 o   75.288   2.9747   74.281   5.8488   68.054   8.5942   79.654   7.9825   71.737   4.6118   77.759   3.9439 -6.021660 6.068192 
1 1 1   -8  -16    8 o   56.977   3.1549   42.695   4.6761   40.382   6.9833   44.575   6.2959   55.124   4.9021   58.068   4.1797 -2.944172 6.442051 
1 1 1   -8  -16    9 o   37.446   3.6845   18.591   3.5565   15.896   5.3199   20.770   4.7822   34.103   6.2017   39.417   4.7408 -5.313309 7.806140 
1 1 1   -8  -16   10 f   25.229   4.5975   8.6457   2.9175   9.2940   4.6622   8.2285   3.7405   25.940   6.7995   24.431   5.9238 1.508228 9.017962 
1 1 1   -8  -16   11 o   91.810   2.8004  110.464   6.7142  100.722   9.5775  119.879   9.4152   87.471   4.1927   95.500   3.7751 -8.029457 5.641842 
1 1 1   -8  -16   12 o   49.706   3.1082   32.537   4.0144   27.410   5.9217   36.897   5.4606   45.256   5.0992   52.807   3.9891 -7.550739 6.474195 
1 1 1   -8  -16   13 o   37.782   3.5062   18.918   3.4201   19.334   5.3181   18.625   4.4663   37.792   5.5542   37.268   4.6930 0.5232391 7.271399 
1 1 1   -8  -16   14 o   31.741   3.7774   13.445   3.0697   13.118   4.5942   13.709   4.1259   30.900   5.9085   31.776   5.1480 -0.8761330 7.836627 
1 1 1   -8  -16   15 o   56.858   2.8925   42.545   4.2808   45.754   6.6332   40.254   5.6041   58.687   4.3591   55.121   3.9187 3.566185 5.861571 
1 1 1   -8  -16   16 f   42.326   3.7732   23.816   4.1270   23.298   5.2886   24.622   6.5998   41.590   4.9675   42.448   6.1313 -0.8575974 7.891100 
1 1 1   -8  -16   17 o   32.056   4.2804   13.856   3.4938   16.446   4.4655   9.7701   5.6101   34.770   5.0667   26.383   7.6783 8.386971 9.199368 
1 1 1   -8  -16   18 o   32.431   4.0490   14.162   3.3546   14.542   4.2067   13.498   5.5596   32.592   5.1104   30.831   7.0574 1.761074 8.713377 
1 1 1   -8  -16   20 o   61.723   2.7838   50.233   4.4873   54.123   5.8769   44.796   6.9488   63.783   3.5421   57.614   4.6582 6.169132 5.851960 
1 1 1   -8  -16   21 o   50.682   2.7196   33.996   3.5864   33.752   4.6478   34.356   5.6385   50.260   3.5641   50.443   4.3220 -0.1831474 5.602043 
1 1 1   -8  -16   22 o   7.8004   3.5799  -1.1482   1.6593  -1.0457   1.9347  -1.4330   3.2263   8.6863   3.9400   11.353   5.1243 -2.666587 6.463928 
1 1 1   -8  -16   23 o   27.266   3.0023   9.9921   2.1024   8.8423   2.5539   12.410   3.7031   25.351   3.9895   29.783   4.9337 -4.432703 6.344879 
1 1 1   -8  -15    1 o   69.510   3.1041   63.305   5.6348   57.726   8.2676   68.144   7.7002   66.046   4.8268   71.910   4.1174 -5.863434 6.344361 
1 1 1   -8  -15    2 o   30.039   5.1169   12.213   3.8702   15.362   5.8046   9.6927   5.1928   33.435   6.8773   26.577   7.2711 6.858261 10.00830 
1 1 1   -8  -15    5 o   75.261   2.9528   74.183   5.8036   68.011   8.5022   79.567   7.9416   71.773   4.5597   77.759   3.9234 -5.985893 6.015307 
1 1 1   -8  -15    6 o  218.723   3.5586  627.384   20.327  621.709   29.040  632.835   28.461  217.230   5.1190  219.220   4.9714 -1.990570 7.135788 
1 1 1   -8  -15    7 o   66.718   2.9003   58.292   5.0533   65.036   7.8715   53.564   6.5907   70.219   4.3134   63.751   3.9785 6.467392 5.868045 
1 1 1   -8  -15    8 o   67.659   2.8535   59.944   5.0418   60.722   7.5519   59.319   6.7721   67.843   4.2844   67.113   3.8804 0.7293167 5.780495 
1 1 1   -8  -15    9 o  119.195   2.8386  186.051   8.8360  178.377   12.627  193.414   12.369  116.521   4.1495  121.376   3.9023 -4.854973 5.696131 
1 1 1   -8  -15   10 o  141.787   2.9361  263.344   10.872  248.240   15.251  278.951   15.503  137.421   4.2495  145.713   4.0740 -8.291870 5.886896 
1 1 1   -8  -15   11 o   74.911   2.7377   73.487   5.3559   69.935   7.9486   76.441   7.2484   72.816   4.1977   76.316   3.6369 -3.500114 5.554075 
1 1 1   -8  -15   12 o   12.419   4.8897   1.1564   2.3293  -0.6110   3.5940   2.4363   3.0585   12.996   5.6576   15.401   5.7139 -2.405235 8.040946 
1 1 1   -8  -15   13 o   85.417   2.6982   95.575   6.0187   93.234   8.9368   97.519   8.1421   84.193   4.0646   86.171   3.6181 -1.977844 5.441663 
1 1 1   -8  -15   14 o   21.227   4.7193   6.1749   2.5484   4.9224   3.7512   7.2484   3.4729   19.567   6.3861   22.943   5.7948 -3.375637 8.623316 
1 1 1   -8  -15   15 o   41.744   3.0988   22.989   3.3541   25.721   5.2548   21.112   4.3572   43.902   4.6543   39.805   4.2575 4.097027 6.307832 
1 1 1   -8  -15   16 f   76.606   2.9275   77.000   5.8566   77.427   7.9480   76.493   8.6632   76.559   3.9891   76.004   4.3832 0.5549393 5.926664 
1 1 1   -8  -15   17 o   11.611   4.8235   0.4444   2.4090  -0.7321   2.8479   3.4037   4.5167   11.314   4.9777   18.340   6.9158 -7.026041 8.520846 
1 1 1   -8  -15   19 o   37.098   3.4856   18.327   3.3374   17.959   4.2851   18.894   5.3209   36.460   4.6029   37.105   5.6712 -0.6448517 7.304063 
1 1 1   -8  -15   20 o   20.251   4.6278   5.6872   2.3940   4.4864   2.9258   8.1199   4.1644   18.201   5.6044   23.994   6.4895 -5.793316 8.574533 
1 1 1   -8  -15   21 o   20.293   4.3875   5.7046   2.2574   4.5654   2.7277   8.1809   4.0216   18.211   5.3694   24.020   6.3242 -5.808126 8.296171 
1 1 1   -8  -15   22 o   26.220   3.0244   9.2086   2.0330   8.1184   2.5104   11.286   3.4653   24.339   4.0949   28.582   4.8135 -4.242657 6.319683 
1 1 1   -8  -15   23 o   11.672   3.6105   1.8169   1.2127   1.6767   1.3368   2.4683   2.8818   11.469   3.8156   14.913   5.5436 -3.443682 6.729824 
1 1 1   -8  -14    1 o  188.195   4.9363  466.041   24.261  466.041   24.261   0.0000   0.0000  188.195   4.9363  ?   ?  0.000000 4.936253 
1 1 1   -8  -14    3 o   19.979   5.7000   5.3922   3.1200   4.9383   5.3651   5.6242   3.8352   21.051   7.6066   20.674   6.4250 0.3766346 9.957000 
1 1 1   -8  -14    4 o  141.225   3.0341  261.170   11.190  246.642   15.700  276.172   15.953  137.028   4.3872  145.033   4.2120 -8.004852 6.081820 
1 1 1   -8  -14    5 o  119.604   2.8923  187.276   9.0342  176.269   12.802  198.195   12.751  115.866   4.2308  122.901   3.9727 -7.035149 5.803664 
1 1 1   -8  -14    6 o   37.117   3.6087   18.231   3.4538   21.817   5.4223   15.782   4.4802   40.370   5.2689   34.251   5.1697 6.119247 7.381550 
1 1 1   -8  -14    7 o   95.434   4.1621  119.569   10.373  119.569   10.373   0.0000   0.0000   95.434   4.1621  ?   ?  0.000000 4.162132 
1 1 1   -8  -14    8 o   39.677   3.3394   20.774   3.4280   19.535   5.2160   21.715   4.5481   38.138   5.3870   40.425   4.3781 -2.287308 6.941731 
1 1 1   -8  -14    9 o   24.020   4.3868   7.8141   2.6503   7.8209   4.2466   7.8097   3.3921   23.936   6.5865   23.867   5.5475 0.6863213E-01 8.611440 
1 1 1   -8  -14   10 o   83.463   2.7199   91.181   5.9284   88.568   8.7184   93.429   8.0855   82.135   4.0646   84.401   3.6683 -2.266365 5.475138 
1 1 1   -8  -14   11 o   71.060   2.7050   66.098   5.0197   58.605   7.3202   72.748   6.8967   66.661   4.2267   74.483   3.5456 -7.821823 5.516923 
1 1 1   -8  -14   12 o   78.011   2.6511   79.661   5.4011   74.125   7.8882   84.548   7.4108   75.023   4.0411   80.292   3.5343 -5.268738 5.368550 
1 1 1   -8  -14   13 o  108.931   2.6910  155.358   7.6552  152.910   11.289  157.442   10.416  107.893   4.0065  109.536   3.6412 -1.643867 5.413904 
1 1 1   -8  -14   14 o   21.792   4.5500   6.4827   2.5058   9.6093   4.3201   4.8974   3.0762   26.397   6.3452   19.131   5.7171 7.266024 8.540932 
1 1 1   -8  -14   15 o   15.689   4.8001   3.2525   2.1501   1.6951   3.6329   4.0921   2.6675   15.340   6.0853   17.553   5.3416 -2.213281 8.097139 
1 1 1   -8  -14   17 o  135.924   2.8493  242.281   10.114  248.244   14.237  236.205   14.371  137.310   3.9703  133.900   4.1096 3.410492 5.714216 
1 1 1   -8  -14   18 o   65.063   2.8306   55.542   4.8096   60.814   6.5644   49.433   7.0668   67.864   3.7181   61.006   4.4667 6.858047 5.811699 
1 1 1   -8  -14   19 o   10.915   4.5711   0.2861   2.1884  -2.2826   2.5642   7.1741   4.1989   9.3404   4.3440   22.830   6.6424 -13.48964 7.936696 
1 1 1   -8  -14   20 o   93.914   3.3252  116.300   8.1553  116.300   8.1553   0.0000   0.0000   93.914   3.3252  ?   ?  0.000000 3.325174 
1 1 1   -8  -14   21 o   56.992   2.3887   42.664   3.5552   41.838   4.5832   43.914   5.6336   56.234   3.1333   57.449   3.7760 -1.215496 4.906719 
1 1 1   -8  -14   22 o   56.373   2.0603   41.708   3.0332   47.014   4.1477   35.608   4.4470   59.751   2.6581   51.781   3.3058 7.970287 4.241902 
1 1 1   -8  -13    1 o  104.276   2.9090  142.327   7.9217  145.326   11.673  139.766   10.786  105.226   4.2477  103.223   4.0011 2.002495 5.835388 
1 1 1   -8  -13    2 o   74.671   3.9809   73.336   7.7350   0.0000   0.0000   73.336   7.7350  ?   ?    74.671   3.9809 0.000000 3.980922 
1 1 1   -8  -13    3 o  232.910   5.3238  713.932   32.382  713.932   32.382   0.0000   0.0000  232.910   5.3238  ?   ?  0.000000 5.323766 
1 1 1   -8  -13    4 o  161.618   3.1145  341.991   13.146  324.598   18.335  360.389   18.857  157.232   4.4652  165.696   4.3579 -8.463394 6.239331 
1 1 1   -8  -13    5 o   10.114   4.5239  -1.0796   2.4516  -2.1635   3.7581  -0.2765   3.2346   12.129   5.4974   12.618   5.4297 -0.4889383 7.726763 
1 1 1   -8  -13    6 o  150.400   2.9763  296.101   11.690  288.691   16.625  303.348   16.441  148.307   4.2924  152.052   4.1405 -3.745361 5.963893 
1 1 1   -8  -13    7 o   74.624   2.7473   72.870   5.3540   73.970   7.9239   71.946   7.2626   74.981   4.0618   73.983   3.7715 0.9976959 5.542731 
1 1 1   -8  -13    8 o   55.035   2.9020   39.755   4.1562   33.826   6.0288   45.125   5.7374   50.534   4.6193   58.546   3.7726 -8.011726 5.964142 
1 1 1   -8  -13    9 o  134.522   2.8206  236.846   9.9091  227.784   14.019  245.895   14.009  131.756   4.0742  136.919   3.9178 -5.162842 5.652245 
1 1 1   -8  -13   10 o   82.000   4.0175   88.229   8.6034   88.229   8.6034   0.0000   0.0000   82.000   4.0175  ?   ?  0.000000 4.017542 
1 1 1   -8  -13   11 f  171.837   3.0463  386.677   13.670  381.174   19.517  391.976   19.154  170.348   4.3872  172.777   4.2449 -2.429413 6.104623 
1 1 1   -8  -13   12 o  160.770   2.9267  338.422   12.288  321.190   17.159  356.562   17.605  156.397   4.2011  164.808   4.0904 -8.410919 5.863487 
1 1 1   -8  -13   13 o  112.468   3.8583  165.981   11.332  165.981   11.332   0.0000   0.0000  112.468   3.8583  ?   ?  0.000000 3.858320 
1 1 1   -8  -13   14 o   96.673   3.7772  122.636   9.5362  122.636   9.5362   0.0000   0.0000   96.673   3.7772  ?   ?  0.000000 3.777238 
1 1 1   -8  -13   16 o   55.074   2.5941   39.715   3.7311   31.679   5.4567   46.772   5.1131   48.881   4.3191   59.626   3.2964 -10.74479 5.433301 
1 1 1   -8  -13   17 o  142.465   2.8318  265.979   10.536  286.058   15.295  247.848   14.534  147.487   3.9710  137.264   4.0545 10.22368 5.675162 
1 1 1   -8  -13   18 o  133.947   2.7400  235.172   9.5847  246.284   13.575  224.124   13.535  136.835   3.7987  130.490   3.9718 6.345215 5.495957 
1 1 1   -8  -13   19 o   13.798   4.8093   2.2537   2.1279   1.4349   2.5093   4.3498   4.0151   13.118   5.1012   18.970   6.6065 -5.851344 8.346762 
1 1 1   -8  -13   20 o   52.483   2.4758   36.123   3.3933   45.306   4.6288   25.454   4.9892   58.637   3.0332   43.632   4.4405 15.00509 5.377518 
1 1 1   -8  -13   21 o   71.773   2.1107   67.530   3.9562   70.747   5.4018   63.808   5.8104   73.349   2.8200   69.590   3.1972 3.759438 4.263130 
1 1 1   -8  -12    1 o  139.502   2.9974  254.679   10.920  248.740   15.568  260.432   15.321  137.699   4.3293  140.923   4.1632 -3.223724 6.006202 
1 1 1   -8  -12    2 o  115.938   2.9008  175.877   8.7829  180.727   12.987  171.790   11.922  117.388   4.2365  114.478   3.9880 2.910660 5.818202 
1 1 1   -8  -12    3 o  169.217   3.1538  374.805   13.937  364.432   19.701  385.197   19.720  166.646   4.5269  171.351   4.4067 -4.704300 6.317610 
1 1 1   -8  -12    4 o  118.469   3.2284  183.726   9.9881  192.165   17.905  179.913   12.034  120.841   5.6738  117.162   3.9332 3.679192 6.903786 
1 1 1   -8  -12    5 o   62.157   2.8778   50.549   4.6714   51.373   6.9795   49.881   6.2872   62.436   4.3068   61.567   3.9309 0.8694344 5.831022 
1 1 1   -8  -12    6 o   61.003   2.8561   48.690   4.5502   47.602   6.7357   49.604   6.1711   60.086   4.3214   61.401   3.8683 -1.314674 5.799818 
1 1 1   -8  -12    7 o   25.355   4.4625   8.6823   2.8469   4.3380   4.2510   12.215   3.8336   19.314   6.7938   30.087   5.0585 -10.77276 8.470170 
1 1 1   -8  -12    8 o  123.783   2.7671  200.465   8.9450  198.653   12.958  202.113   12.363  123.088   4.0313  124.182   3.8121 -1.094551 5.548275 
1 1 1   -8  -12    9 o  109.813   3.9305  158.106   11.272  158.106   11.272   0.0000   0.0000  109.813   3.9305  ?   ?  0.000000 3.930476 
1 1 1   -8  -12   10 o   35.251   3.2843   16.414   2.9887   19.125   4.5851   14.412   3.9410   37.863   4.7410   32.788   4.7402 5.075153 6.704180 
1 1 1   -8  -12   11 o  231.374   3.5133  701.492   21.229  726.687   31.327  680.096   28.868  235.034   5.1037  227.453   4.8599 7.580841 7.047487 
1 1 1   -8  -12   12 o   82.788   3.7915   89.878   8.1973   89.878   8.1973   0.0000   0.0000   82.788   3.7915  ?   ?  0.000000 3.791471 
1 1 1   -8  -12   13 o   75.432   3.0662   74.513   6.0402   62.454   11.597   79.002   7.0757   68.403   6.5730   77.638   3.4898 -9.234894 7.442010 
1 1 1   -8  -12   15 o  107.881   2.4923  152.285   7.0217  162.047   10.580  144.600   9.3874  111.153   3.6447  105.027   3.4225 6.126610 4.999728 
1 1 1   -8  -12   16 o  118.055   2.5559  182.414   7.8800  173.623   11.132  191.243   11.156  115.026   3.7059  120.748   3.5378 -5.721886 5.123425 
1 1 1   -8  -12   17 f   30.716   2.9734   12.478   2.3553   7.7663   3.5392   16.223   3.1555   23.763   5.7626   34.990   3.5003 -11.22697 6.742340 
1 1 1   -8  -12   18 o   91.199   2.4723  108.899   5.8882  115.435   8.2750  102.195   8.3805   93.786   3.3786   88.208   3.6380 5.577576 4.964881 
1 1 1   -8  -12   19 o   30.228   3.2958   12.136   2.5596   12.235   3.2466   11.974   4.1605   30.188   4.2346   29.584   5.5900 0.6041527 7.012835 
1 1 1   -8  -12   20 o   35.368   2.4921   16.474   2.2871   15.850   2.8989   17.502   3.7221   34.584   3.2477   36.228   4.0009 -1.643925 5.153131 
1 1 1   -8  -11    1 o   75.027   2.8580   73.631   5.5998   79.524   8.5785   69.256   7.3920   77.775   4.2396   72.603   3.9131 5.171921 5.769403 
1 1 1   -8  -11    2 f   47.199   3.2120   29.286   3.9355   34.252   6.1698   25.880   5.1101   50.885   4.6959   44.201   4.4892 6.683887 6.496520 
1 1 1   -8  -11    3 o  130.660   2.8933  223.308   9.8727  222.203   14.328  224.306   13.623  130.209   4.2137  130.849   3.9865 -0.6401215 5.800632 
1 1 1   -8  -11    4 o   17.382   6.6373   2.7373   4.1933   2.7373   4.1933   0.0000   0.0000   17.382   6.6373  ?   ?  0.000000 6.637313 
1 1 1   -8  -11    5 o   19.532   5.0928   5.1937   2.6246   2.7442   4.0305   6.9969   3.4582   17.173   6.5191   22.642   5.8174 -5.469254 8.737325 
1 1 1   -8  -11    6 o   66.775   4.2268   58.680   7.3328   58.680   7.3328   0.0000   0.0000   66.775   4.2268  ?   ?  0.000000 4.226762 
1 1 1   -8  -11    7 o  113.181   2.7088  167.542   8.0064  172.527   11.887  163.402   10.832  114.745   3.9669  111.693   3.7135 3.051682 5.433799 
1 1 1   -8  -11    8 o   74.359   2.6681   72.319   5.1812   67.457   7.5027   76.751   7.1638   71.629   4.0271   76.554   3.5833 -4.924774 5.390525 
1 1 1   -8  -11    9 o   81.305   2.6211   86.460   5.5653   79.534   8.0497   92.802   7.7029   77.798   3.9753   84.181   3.5039 -6.382729 5.299057 
1 1 1   -8  -11   10 o   60.744   2.6484   48.264   4.2013   49.586   6.2649   47.184   5.6637   61.382   3.9288   59.905   3.6375 1.476944 5.354115 
1 1 1   -8  -11   11 o   61.184   3.8951   49.269   6.1912   49.269   6.1912   0.0000   0.0000   61.184   3.8951  ?   ?  0.000000 3.895051 
1 1 1   -8  -11   13 o  118.179   3.7576  183.103   11.597  183.103   11.597   0.0000   0.0000  118.179   3.7576  ?   ?  0.000000 3.757583 
1 1 1   -8  -11   14 o   85.313   3.5634   95.400   7.9392   95.400   7.9392   0.0000   0.0000   85.313   3.5634  ?   ?  0.000000 3.563422 
1 1 1   -8  -11   15 o   68.264   2.3778   60.956   4.2389   63.109   6.3564   59.231   5.6885   69.297   3.5240   67.241   3.2395 2.056786 4.786726 
1 1 1   -8  -11   16 o   60.517   2.3708   47.910   3.7469   47.279   5.5871   48.426   5.0513   59.940   3.5857   60.713   3.1971 -0.7728424 4.804039 
1 1 1   -8  -11   17 o  161.788   2.7528  342.711   11.631  343.585   16.683  341.885   16.224  161.764   3.9491  161.385   3.8495 0.3784485 5.514872 
1 1 1   -8  -11   18 o   79.055   2.3969   81.794   4.9484   83.932   6.8431   79.451   7.1641   80.002   3.2754   77.811   3.5256 2.191170 4.812228 
1 1 1   -8  -11   19 o   33.059   2.7630   14.418   2.3635   15.283   3.0452   13.108   3.7483   33.944   3.4846   31.181   4.7534 2.762669 5.893865 
1 1 1   -8  -10    1 o  134.649   2.9316  237.087   10.308  237.775   14.928  236.460   14.252  134.736   4.2426  134.380   4.0611 0.3558960 5.873030 
1 1 1   -8  -10    2 o   80.071   2.8048   83.826   5.8649   88.993   8.7308   79.578   7.9173   82.443   4.0551   77.968   3.8884 4.474380 5.618137 
1 1 1   -8  -10    3 o  218.612   3.4785  625.282   19.859  654.339   29.431  600.991   26.909  223.390   5.0448  214.130   4.8120 9.259995 6.971791 
1 1 1   -8  -10    4 o  138.541   2.8942  250.969   10.471  246.279   14.839  255.620   14.778  137.141   4.1434  139.726   4.0500 -2.585510 5.793927 
1 1 1   -8  -10    5 o  355.758   5.5571  1661.27   51.629  1689.73   91.443  1647.96   62.553  356.831   9.8129  353.885   6.7685 2.945862 11.92080 
1 1 1   -8  -10    6 o   61.221   2.8579   49.011   4.5693   46.716   6.7524   50.949   6.2060   59.555   4.3721   62.267   3.8351 -2.712139 5.815790 
1 1 1   -8  -10    7 f   92.143   3.8443  111.168   9.2506  111.168   9.2506   0.0000   0.0000   92.143   3.8443  ?   ?  0.000000 3.844267 
1 1 1   -8  -10    8 o  112.619   2.6532  165.840   7.8031  159.787   11.151  171.649   10.923  110.459   3.8655  114.503   3.6530 -4.044533 5.318482 
1 1 1   -8  -10    9 o  151.415   2.8534  299.879   11.283  313.625   16.751  288.462   15.265  154.699   4.1462  148.390   3.9392 6.309601 5.719096 
1 1 1   -8  -10   10 o   99.465   2.5640  129.373   6.6602  136.063   9.9929  124.027   8.9338  101.918   3.7545   97.325   3.5149 4.593254 5.143031 
1 1 1   -8  -10   12 o   93.624   2.5092  114.636   6.1350  106.714   8.6357  122.709   8.7173   90.252   3.6639   96.798   3.4485 -6.545769 5.031530 
1 1 1   -8  -10   13 o  170.401   2.9141  380.000   12.968  383.208   18.687  377.020   18.011  170.914   4.1866  169.551   4.0676 1.363602 5.837198 
1 1 1   -8  -10   14 o  221.500   3.3343  642.645   19.288  620.928   26.594  666.745   28.015  217.395   4.6843  225.249   4.7625 -7.854568 6.680089 
1 1 1   -8  -10   15 o   42.250   2.5377   23.437   2.7871   22.673   4.1237   24.080   3.7816   41.401   3.8585   42.734   3.4171 -1.333218 5.154047 
1 1 1   -8  -10   16 o   99.491   3.3853  129.712   8.7958  129.712   8.7958   0.0000   0.0000   99.491   3.3853  ?   ?  0.000000 3.385289 
1 1 1   -8  -10   17 o   77.361   2.1928   78.271   4.4302   77.174   6.4079   79.276   6.1318   76.749   3.1971   77.801   3.0179 -1.052727 4.396479 
1 1 1   -8  -10   18 o  127.352   2.4620  212.239   8.1880  193.122   10.807  238.006   12.546  121.359   3.4098  134.700   3.5666 -13.34007 4.934278 
1 1 1   -8  -10   19 o   42.831   2.4319   24.089   2.7089   28.210   3.2069   13.824   5.0612   46.337   2.6613   31.740   6.3280 14.59714 6.864821 
1 1 1   -8   -9    2 o   86.230   4.0073   97.290   9.0240   97.290   9.0240   0.0000   0.0000   86.230   4.0073  ?   ?  0.000000 4.007260 
1 1 1   -8   -9    3 o  301.105   4.2496  1186.56   33.416  1196.51   47.831  1177.07   46.705  302.009   6.0645  299.566   5.9700 2.442230 8.509919 
1 1 1   -8   -9    4 o  286.674   4.1027  1075.41   30.715  1063.03   43.192  1088.09   43.689  284.712   5.8090  288.049   5.8078 -3.336914 8.214291 
1 1 1   -8   -9    5 o   71.978   3.1998   67.741   6.0147   57.698   7.4221   86.955   10.266   66.253   4.3132   81.335   4.8552 -15.08168 6.494387 
1 1 1   -8   -9    6 o  125.337   2.7725  205.346   9.0750  200.155   12.878  210.466   12.790  123.672   3.9874  126.826   3.8616 -3.154182 5.550809 
1 1 1   -8   -9    7 o   99.361   2.6420  129.047   6.8555  131.022   9.9335  127.250   9.4732  100.064   3.8013   98.620   3.6782 1.444313 5.289526 
1 1 1   -8   -9    8 o  239.279   3.5846  749.142   22.399  741.618   31.536  756.803   31.820  237.829   5.0775  240.253   5.0716 -2.423676 7.176487 
1 1 1   -8   -9    9 o  222.408   7.0402  651.539   40.891  651.539   40.891   0.0000   0.0000  222.408   7.0402  ?   ?  0.000000 7.040175 
1 1 1   -8   -9   11 f  182.831   3.0407  437.338   14.518  438.415   20.656  436.286   20.410  182.872   4.3252  182.434   4.2840 0.4375916 6.087711 
1 1 1   -8   -9   12 o   67.156   2.4120   58.969   4.2303   58.074   6.1032   59.797   5.8687   66.501   3.5269   67.585   3.3250 -1.084114 4.847114 
1 1 1   -8   -9   13 o  106.073   2.4609  147.135   6.8171  151.396   9.9282  143.334   9.3771  107.513   3.5360  104.621   3.4321 2.892319 4.927721 
1 1 1   -8   -9   14 o   84.990   2.3335   94.453   5.1792   94.103   7.4906   94.774   7.1691   84.765   3.3838   85.079   3.2266 -0.3133316 4.675571 
1 1 1   -8   -9   15 o  101.326   2.3512  134.270   6.2215  129.539   8.7769  139.047   8.8204   99.442   3.3797  103.037   3.2779 -3.594864 4.708192 
1 1 1   -8   -9   16 o  140.126   3.6451  257.408   13.339  257.408   13.339   0.0000   0.0000  140.126   3.6451  ?   ?  0.000000 3.645114 
1 1 1   -8   -9   17 o   88.038   2.1793  101.357   5.0104  113.764   7.5732   91.699   6.6818   93.199   3.1116   83.678   3.0577 9.520348 4.362453 
1 1 1   -8   -9   18 o   34.701   2.2495   15.816   2.0276   14.135   2.9800   17.265   2.7667   32.642   3.5532   36.189   2.9532 -3.547573 4.620193 
1 1 1   -8   -8    1 f  268.012   3.9413  939.381   27.586  929.694   38.736  949.348   39.295  266.423   5.5674  269.221   5.5890 -2.798248 7.888782 
1 1 1   -8   -8    2 o   71.520   2.8480   66.843   5.3194   61.295   7.4172   72.718   7.6329   68.330   4.1766   74.466   3.9390 -6.136765 5.741036 
1 1 1   -8   -8    3 o  320.692   4.4468  1345.44   37.241  1371.88   53.861  1321.22   51.549  323.504   6.3753  317.505   6.2169 5.998444 8.904783 
1 1 1   -8   -8    4 o  235.762   3.6106  726.721   22.231  740.153   32.082  714.315   30.833  237.773   5.1667  233.599   5.0541 4.173950 7.227631 
1 1 1   -8   -8    5 o   63.147   2.8897   52.112   4.7654   63.286   7.1323   43.100   6.4048   69.451   3.9487   57.236   4.3167 12.21458 5.850273 
1 1 1   -8   -8    6 o  120.158   3.1371  188.727   9.8440  196.141   17.322  185.190   11.964  122.366   5.4205  118.995   3.8499 3.371384 6.648558 
1 1 1   -8   -8    7 f   68.958   2.6944   62.145   4.8523   66.616   7.0812   58.187   6.6622   71.264   3.8188   66.586   3.8477 4.677750 5.421068 
1 1 1   -8   -8   10 o   52.216   2.6573   35.735   3.6117   32.687   5.0478   38.933   5.1699   49.819   3.9113   54.423   3.6588 -4.603893 5.355802 
1 1 1   -8   -8   11 o   57.219   2.5033   42.801   3.7407   42.501   5.3155   43.095   5.2652   56.871   3.5975   57.274   3.5375 -0.4032135 5.045381 
1 1 1   -8   -8   12 o   52.826   2.4778   36.485   3.4182   36.046   4.9085   36.898   4.7629   52.346   3.6128   52.980   3.4615 -0.6334801 5.003409 
1 1 1   -8   -8   13 o  192.626   3.0564  485.540   15.375  502.952   22.416  470.071   21.129  195.828   4.3831  189.339   4.2731 6.488831 6.121416 
1 1 1   -8   -8   14 o   93.809   2.3382  115.062   5.7282  116.024   8.1930  114.142   8.0120   94.135   3.3327   93.372   3.2857 0.7630615 4.680030 
1 1 1   -8   -8   15 o   58.574   2.2177   44.857   3.3924   49.139   5.0151   41.246   4.6062   61.184   3.1493   56.040   3.1603 5.144550 4.461564 
1 1 1   -8   -8   16 o   82.944   2.1944   89.957   4.7533   89.454   6.7577   90.450   6.6873   82.653   3.1307   83.116   3.0809 -0.4627151 4.392389 
1 1 1   -8   -8   17 o   52.419   2.0902   35.927   2.8613   34.573   4.0794   37.238   4.0145   51.292   3.0594   53.257   2.8973 -1.964275 4.213587 
1 1 1   -8   -8   18 o   98.806   2.1062  127.661   5.4348  124.517   7.5942  130.961   7.7813   97.512   2.9821  100.004   2.9795 -2.491425 4.215499 
1 1 1   -8   -7    1 o  107.796   2.8106  151.820   7.9122  145.789   11.101  158.046   11.280  105.600   4.0254  109.952   3.9284 -4.352844 5.624603 
1 1 1   -8   -7    2 f   89.323   2.7636  104.242   6.4465  107.492   9.2289  101.145   9.0087   90.679   3.8971   87.961   3.9217 2.718620 5.528811 
1 1 1   -8   -7    3 o  250.579   3.7487  820.751   24.531  819.962   34.662  821.543   34.722  250.326   5.3021  250.567   5.3063 -0.2407074 7.501263 
1 1 1   -8   -7    4 o  291.390   4.1310  1110.15   31.436  1105.19   44.201  1115.22   44.718  290.552   5.8253  291.861   5.8669 -1.309021 8.267666 
1 1 1   -8   -7    5 o  179.493   3.1163  421.011   14.608  414.527   20.352  427.901   20.980  178.038   4.3771  180.883   4.4413 -2.845276 6.235752 
1 1 1   -8   -7    6 o   87.316   3.1358   99.636   7.1506   96.811   12.369  101.054   8.7634   85.815   5.5490   87.918   3.8168 -2.102486 6.734962 
1 1 1   -8   -7    9 o  100.129   2.5369  131.014   6.6338  123.687   9.0809  139.398   9.7144   97.252   3.5755  103.243   3.6030 -5.990860 5.075994 
1 1 1   -8   -7   10 o  272.965   3.8692  974.924   27.581  971.917   38.831  977.986   39.183  272.266   5.4612  273.108   5.4938 -0.8421631 7.746427 
1 1 1   -8   -7   11 o  117.717   2.5448  181.128   7.8234  177.921   10.919  184.510   11.215  116.611   3.5854  118.749   3.6164 -2.137581 5.092489 
1 1 1   -8   -7   12 o  116.403   2.5033  177.132   7.6096  179.407   10.805  174.893   10.719  117.081   3.5337  115.598   3.5507 1.483543 5.009461 
1 1 1   -8   -7   13 o   59.353   2.3369   46.053   3.6222   46.696   5.1617   45.428   5.0844   59.639   3.3274   58.822   3.3234 0.8172035 4.702837 
1 1 1   -8   -7   14 o  212.410   3.1951  590.539   17.724  606.825   25.690  575.747   24.484  215.051   4.5743  209.494   4.4752 5.557343 6.399338 
1 1 1   -8   -7   15 o   94.620   3.1998  117.203   7.9068  117.203   7.9068   0.0000   0.0000   94.620   3.1998  ?   ?  0.000000 3.199810 
1 1 1   -8   -7   16 o   15.035   3.6813   3.0810   1.4339   4.8224   2.2145   1.8238   1.8815   18.791   4.5590   12.709   4.5145 6.082087 6.416039 
1 1 1   -8   -7   17 o   49.167   2.0898   31.606   2.6833   31.177   3.8166   32.026   3.7732   48.705   3.0154   49.374   2.9396 -0.6687698 4.211153 
1 1 1   -8   -7   18 o  125.559   2.2853  206.192   7.4935  211.092   10.785  201.619   10.420  126.936   3.2533  124.060   3.2161 2.876396 4.574657 
1 1 1   -8   -6    1 o  323.881   4.4882  1371.51   37.962  1341.56   52.354  1404.71   55.126  320.129   6.2622  327.554   6.4444 -7.424316 8.985853 
1 1 1   -8   -6    2 o  177.617   3.1304  412.195   14.521  418.276   20.661  406.260   20.412  178.867   4.4231  176.278   4.4339 2.588364 6.262836 
1 1 1   -8   -6    3 o  232.002   3.5650  703.399   21.600  709.043   30.690  697.859   30.406  232.837   5.0472  230.993   5.0404 1.843109 7.132980 
1 1 1   -8   -6    4 o  394.300   5.2137  2033.69   53.687  2047.93   76.334  2019.76   75.522  395.324   7.3939  392.601   7.3659 2.722839 10.43674 
1 1 1   -8   -6    5 o  219.868   3.4279  631.735   19.683  618.319   27.223  646.432   28.492  217.439   4.7941  222.319   4.9074 -4.879959 6.860470 
1 1 1   -8   -6    8 f  162.385   2.9147  344.569   12.361  334.922   17.076  355.188   17.915  160.039   4.0857  164.805   4.1625 -4.766174 5.832611 
1 1 1   -8   -6    9 o  188.904   3.0911  466.402   15.249  477.015   21.886  456.389   21.259  190.948   4.3889  186.776   4.3584 4.171371 6.185338 
1 1 1   -8   -6   10 o  162.494   2.8593  345.109   12.134  350.661   17.260  339.685   17.060  163.718   4.0370  161.134   4.0542 2.583847 5.721335 
1 1 1   -8   -6   11 o  166.794   2.8660  363.678   12.484  363.081   17.543  364.289   17.769  166.564   4.0331  166.837   4.0782 -0.2726440 5.735635 
1 1 1   -8   -6   12 o  165.065   2.8246  356.238   12.176  352.721   17.015  359.930   17.431  164.145   3.9693  165.807   4.0255 -1.662643 5.653367 
1 1 1   -8   -6   13 o   40.218   2.5741   21.234   2.6894   18.336   3.7165   24.419   3.8968   37.219   3.8807   43.053   3.4960 -5.834084 5.223194 
1 1 1   -8   -6   14 o  126.891   2.4927  210.534   8.2603  203.999   11.346  217.903   12.049  124.825   3.4806  128.999   3.5766 -4.174286 4.990690 
1 1 1   -8   -6   15 o  147.898   3.6621  286.544   14.144  286.544   14.144   0.0000   0.0000  147.898   3.6621  ?   ?  0.000000 3.662091 
1 1 1   -8   -6   16 o   47.454   2.2010   29.442   2.7276   29.273   3.7845   29.625   3.9348   47.189   3.0880   47.461   3.1932 -0.2728806 4.442061 
1 1 1   -8   -6   17 o  105.107   3.1205  144.656   8.5656  144.656   8.5656   0.0000   0.0000  105.107   3.1205  ?   ?  0.000000 3.120548 
1 1 1   -8   -6   18 o   75.757   2.9055   75.134   5.7483   75.134   5.7483   0.0000   0.0000   75.757   2.9055  ?   ?  0.000000 2.905506 
1 1 1   -8   -6   19 o   56.057   2.1191   41.093   3.1023   34.292   3.7319   56.308   5.5813   51.103   2.8071   65.553   3.2603 -14.44964 4.302208 
1 1 1   -8   -5    1 o  286.413   4.0946  1072.17   30.626  1058.12   42.684  1087.07   43.969  284.399   5.7470  288.254   5.8409 -3.855133 8.194174 
1 1 1   -8   -5    2 o  290.577   4.1304  1103.58   31.344  1100.86   44.153  1106.35   44.502  290.079   5.8284  290.798   5.8599 -0.7193298 8.264946 
1 1 1   -8   -5    3 o   22.062   4.8962   6.6156   2.7473   9.4897   4.0181   4.0927   3.7647   26.410   5.9667   18.591   6.4016 7.818264 8.751087 
1 1 1   -8   -5    4 o  265.898   3.8736  924.004   26.898  945.249   38.781  904.308   37.340  268.816   5.5241  262.938   5.4378 5.878693 7.751514 
1 1 1   -8   -5    7 o  330.994   6.3742  1434.52   55.098   0.0000   0.0000  1434.52   55.098  ?   ?   330.994   6.3742 0.000000 6.374168 
1 1 1   -8   -5    8 o  277.336   3.9337  1005.50   28.491  1013.32   40.513  997.842   40.075  278.250   5.5752  276.118   5.5576 2.131866 7.872060 
1 1 1   -8   -5    9 o  155.939   2.8406  317.742   11.568  311.627   16.118  324.237   16.612  154.379   3.9980  157.469   4.0396 -3.090424 5.683537 
1 1 1   -8   -5   10 o  228.180   3.4300  680.680   20.439  717.156   30.156  649.683   27.799  234.064   4.9334  222.799   4.7777 11.26555 6.867663 
1 1 1   -8   -5   11 o  320.913   4.3565  1347.87   36.511  1363.71   52.081  1332.56   51.198  322.413   6.1855  318.717   6.1512 3.695679 8.723346 
1 1 1   -8   -5   12 o  147.463   2.7045  284.246   10.415  273.504   14.276  296.470   15.228  144.575   3.7811  150.515   3.8741 -5.939743 5.413440 
1 1 1   -8   -5   13 o   99.624   2.3855  129.726   6.2063  131.227   8.7372  128.197   8.8174  100.150   3.3406   98.983   3.4110 1.167038 4.774394 
1 1 1   -8   -5   14 o  101.632   2.3488  135.029   6.2340  137.841   8.8191  132.220   8.8133  102.629   3.2905  100.510   3.3577 2.118904 4.701210 
1 1 1   -8   -5   15 o  122.376   2.4509  195.825   7.8327  195.742   10.979  195.911   11.178  122.266   3.4383  122.313   3.4995 -0.4676056E-01 4.905976 
1 1 1   -8   -5   16 o  105.758   2.3154  146.246   6.3950  143.962   8.8809  148.706   9.2163  104.860   3.2430  106.568   3.3116 -1.707764 4.635077 
1 1 1   -8   -5   17 o   68.543   2.1496   61.426   3.8479   59.114   5.3624   63.880   5.5247   67.195   3.0558   69.853   3.0285 -2.657997 4.302282 
1 1 1   -8   -5   18 o  142.532   2.5077  265.779   9.3343  266.971   13.295  264.620   13.109  142.712   3.5672  142.087   3.5328 0.6245575 5.020452 
1 1 1   -8   -5   19 o   93.035   2.0963  113.184   5.0932  123.782   7.7661  105.185   6.7468   97.215   3.0590   89.631   2.8823 7.584839 4.202989 
1 1 1   -8   -5   20 o   59.235   1.8960   45.875   2.9331   58.442   4.6726   37.704   3.7679   66.816   2.6778   53.599   2.7005 13.21733 3.803087 
1 1 1   -8   -5   21 o   57.495   2.1289   43.244   3.1965   41.340   3.9275   46.981   5.5011   56.184   2.6768   59.726   3.5428 -3.541721 4.440316 
1 1 1   -8   -4    1 o  108.985   2.7403  155.158   7.7994  145.979   10.722  165.474   11.367  105.691   3.8844  112.528   3.8679 -6.836533 5.481738 
1 1 1   -8   -4    2 o  401.099   5.3018  2103.85   55.535  2143.40   80.043  2067.14   77.115  404.538   7.5765  397.298   7.4324 7.239136 10.61340 
1 1 1   -8   -4    3 o  179.443   3.1039  420.672   14.546  418.738   20.486  422.638   20.657  178.985   4.3826  179.816   4.3988 -0.8306885 6.209443 
1 1 1   -8   -4    4 o  490.277   6.2715  3145.41   80.298  3183.32  115.158  3109.53  112.024  492.677   8.9503  486.966   8.8088 5.710083 12.55801 
1 1 1   -8   -4    6 o  293.772   4.1365  1128.03   31.735  1138.01   45.254  1118.38   44.514  294.918   5.8758  292.368   5.8300 2.550568 8.277325 
1 1 1   -8   -4    7 o  425.187   7.8348  2369.71   86.997  2369.71   86.997   0.0000   0.0000  425.187   7.8348  ?   ?  0.000000 7.834802 
1 1 1   -8   -4    8 o  257.199   3.7384  864.611   25.110  876.661   35.923  853.098   35.114  258.859   5.3139  255.361   5.2653 3.498138 7.480711 
1 1 1   -8   -4    9 o  448.396   5.7881  2632.15   67.778  2638.57   96.105  2625.79   95.602  448.358   8.2078  447.277   8.1846 1.080414 11.59118 
1 1 1   -8   -4   10 o  134.143   2.6759  235.117   9.3743  235.662   13.232  234.569   13.283  134.255   3.7740  133.942   3.7973 0.3126526 5.353714 
1 1 1   -8   -4   11 o  237.479   3.5145  737.417   21.796  721.007   30.079  755.561   31.628  234.669   4.9082  240.208   5.0418 -5.539612 7.036355 
1 1 1   -8   -4   12 o  233.425   3.4566  712.627   21.071  706.949   29.541  718.508   30.064  232.308   4.8693  234.192   4.9156 -1.884186 6.919092 
1 1 1   -8   -4   13 f   65.985   2.3965   56.907   4.1297   59.728   5.8108   54.027   5.8702   67.572   3.2929   64.163   3.5166 3.409172 4.817638 
1 1 1   -8   -4   14 f   56.942   2.3964   42.385   3.5635   43.407   5.0249   41.352   5.0543   57.494   3.3613   56.102   3.4667 1.392532 4.828717 
1 1 1   -8   -4   15 o   58.463   2.3482   44.687   3.5852   43.333   4.9311   46.206   5.2218   57.441   3.3010   59.312   3.3853 -1.870724 4.728298 
1 1 1   -8   -4   16 o   97.828   3.2758  125.304   8.3691  125.304   8.3691   0.0000   0.0000   97.828   3.2758  ?   ?  0.000000 3.275836 
1 1 1   -8   -4   17 o   98.911   2.3104  127.939   5.9679  124.512   8.3775  131.470   8.5038   97.503   3.2900  100.194   3.2500 -2.691124 4.624574 
1 1 1   -8   -4   18 o  158.210   2.6940  327.557   11.131  328.443   15.826  326.690   15.658  158.247   3.8295  157.829   3.7989 0.4172821 5.394171 
1 1 1   -8   -4   19 o   91.214   2.1935  108.808   5.2252  107.666   7.7512  109.760   7.0742   90.647   3.2743   91.553   2.9587 -0.9060745 4.413079 
1 1 1   -8   -4   20 o  116.454   2.3175  177.416   7.0479  180.198   10.435  175.083   9.5570  117.234   3.4084  115.591   3.1659 1.643471 4.651947 
1 1 1   -8   -4   21 o  105.454   2.2572  145.508   6.2163  139.393   9.0004  151.086   8.5959  103.087   3.3432  107.362   3.0658 -4.275108 4.536114 
1 1 1   -8   -4   22 o   23.198   2.6880   7.1442   1.5982   8.0213   2.9287   6.7723   1.9073   24.241   4.7960   22.472   3.3525 1.769327 5.851594 
1 1 1   -8   -4   23 o   52.969   2.0601   36.724   2.8497   42.542   4.4827   32.779   3.6916   56.851   3.0302   49.908   2.8441 6.942539 4.155892 
1 1 1   -8   -4   24 f   91.443   2.1353  109.551   5.0991  110.218   7.4634  108.967   6.9831   91.547   3.1218   91.063   2.9364 0.4838562 4.285757 
1 1 1   -8   -4   25 o   35.208   2.1526   16.320   1.9697   16.674   3.0579   16.068   2.5750   35.387   3.3487   34.825   2.8565 0.5616951 4.401508 
1 1 1   -8   -4   26 o   27.947   2.2390   10.326   1.6204   10.886   2.5569   9.9496   2.0948   28.454   3.5158   27.298   2.9872 1.155922 4.613447 
1 1 1   -8   -4   27 o   32.633   2.5310   14.122   2.1401   13.557   2.7464   14.995   3.4145   31.783   3.3598   33.263   4.0116 -1.480312 5.232721 
1 1 1   -8   -3    1 o   85.746   2.7409   96.041   6.1375   87.086   8.4197  106.196   8.9656   81.634   3.9494   90.149   3.8082 -8.515221 5.486382 
1 1 1   -8   -3    2 o  155.949   2.9534  317.702   12.028  319.382   17.049  316.036   16.972  156.326   4.1760  155.505   4.1793 0.8211212 5.908104 
1 1 1   -8   -3    3 o   99.862   2.6962  130.266   7.0315  132.350   10.029  128.250   9.8614  100.640   3.8158   99.068   3.8116 1.571144 5.393378 
1 1 1   -8   -3    6 o  217.065   3.4147  615.642   19.357  605.069   26.925  626.953   27.848  215.125   4.7926  218.976   4.8698 -3.851181 6.832554 
1 1 1   -8   -3    7 o  293.332   4.1153  1124.66   31.525  1129.61   44.746  1119.78   44.421  293.828   5.8313  292.549   5.8143 1.279663 8.234711 
1 1 1   -8   -3   10 o  314.792   4.3175  1295.97   35.494  1294.05   49.991  1297.93   50.403  314.313   6.0902  314.777   6.1314 -0.4635925 8.642043 
1 1 1   -8   -3   11 o  314.035   4.2888  1290.19   35.173  1271.11   48.889  1310.66   50.640  311.417   6.0114  316.200   6.1325 -4.782898 8.587463 
1 1 1   -8   -3   12 f  129.605   3.6921  219.723   12.497  219.723   12.497   0.0000   0.0000  129.605   3.6921  ?   ?  0.000000 3.692094 
1 1 1   -8   -3   14 o  127.423   2.5779  212.284   8.5785  205.411   11.812  219.957   12.479  125.266   3.6107  129.619   3.6866 -4.352463 5.160274 
1 1 1   -8   -3   15 o   61.189   2.4203   48.954   3.8676   45.617   5.3515   52.603   5.5959   58.922   3.4934   63.297   3.3977 -4.375179 4.873176 
1 1 1   -8   -3   16 o   62.615   3.4419   51.500   5.6066   51.500   5.6066   0.0000   0.0000   62.615   3.4419  ?   ?  0.000000 3.441895 
1 1 1   -8   -3   17 o  155.386   2.7272  315.925   11.067  316.923   15.781  314.960   15.524  155.466   3.8869  154.992   3.8353 0.4738922 5.460592 
1 1 1   -8   -3   18 o  114.864   2.4769  172.599   7.4301  165.507   10.442  179.873   10.575  112.369   3.5582  117.157   3.4564 -4.788033 4.960592 
1 1 1   -8   -3   19 o  152.375   2.6688  303.878   10.620  290.814   15.072  316.760   14.966  148.873   3.8766  155.408   3.6876 -6.535461 5.350381 
1 1 1   -8   -3   20 o   96.840   3.4641  122.976   8.7609  122.976   8.7609   0.0000   0.0000   96.840   3.4641  ?   ?  0.000000 3.464143 
1 1 1   -8   -3   21 o  141.286   2.5821  261.359   9.5271  277.623   14.595  249.283   12.576  145.376   3.8442  137.828   3.4939 7.548019 5.194787 
1 1 1   -8   -3   22 o   64.027   2.2585   53.659   3.7765   70.831   6.4798   44.827   4.6473   73.453   3.3780   58.384   3.0587 15.06899 4.557008 
1 1 1   -8   -3   23 o   62.438   2.2882   51.058   3.7311   47.121   5.7213   53.971   4.9217   59.729   3.6859   64.132   2.9386 -4.403240 4.713969 
1 1 1   -8   -3   24 o   27.646   2.8441   10.144   2.0241   18.540   3.9017   7.0524   2.3676   37.239   4.0788   22.756   4.1364 14.48292 5.809187 
1 1 1   -8   -3   25 o   29.932   2.7338   11.882   2.1133   16.513   3.6590   9.5628   2.5888   35.050   4.0734   26.607   3.8367 8.443123 5.595747 
1 1 1   -8   -3   26 o   19.713   3.6123   5.3109   1.7911   5.6205   3.2517   5.1761   2.1460   20.096   5.8449   19.316   4.3579 0.7793121 7.290682 
1 1 1   -8   -3   27 o   43.426   2.4266   24.922   2.7409   22.866   4.2683   26.364   3.5755   41.158   4.0225   44.505   3.0956 -3.347176 5.075782 
1 1 1   -8   -3   28 o   35.352   2.6213   16.624   2.4028   16.810   3.7301   16.492   3.1413   35.076   4.1527   34.966   3.4866 0.1100616 5.422276 
1 1 1   -8   -3   29 o   20.528   5.5904   6.1108   3.0780   6.1108   3.0780   0.0000   0.0000   20.528   5.5904  ?   ?  0.000000 5.590440 
1 1 1   -8   -2    1 o   56.500   2.9440   41.815   4.3289   48.692   6.4210   36.085   5.8611   60.906   4.0602   52.367   4.3245 8.539097 5.931835 
1 1 1   -8   -2    2 o  223.154   3.4991  650.633   20.392  666.812   29.368  635.570   28.336  225.842   4.9793  220.491   4.9210 5.351028 7.000737 
1 1 1   -8   -2    3 o  330.494   4.5395  1427.70   39.180  1415.74   54.799  1440.21   56.040  328.943   6.3791  331.763   6.4681 -2.820404 9.084528 
1 1 1   -8   -2    6 o  257.129   3.7668  863.984   25.294  864.445   35.713  863.520   35.829  257.099   5.3191  256.960   5.3393 0.1390076 7.536595 
1 1 1   -8   -2    7 o  210.131   3.3313  576.932   18.281  571.087   25.655  582.961   26.056  208.998   4.7004  211.158   4.7251 -2.160156 6.664843 
1 1 1   -8   -2    8 o  199.771   4.5545  521.791   23.761  521.791   23.761   0.0000   0.0000  199.771   4.5545  ?   ?  0.000000 4.554455 
1 1 1   -8   -2    9 o  338.586   4.5744  1499.14   40.448  1474.55   56.161  1525.65   58.305  335.559   6.4087  341.304   6.5413 -5.744904 9.157540 
1 1 1   -8   -2   10 o  274.358   3.9089  984.102   28.007  967.494   38.902  1001.97   40.353  271.869   5.4792  276.658   5.5851 -4.788605 7.824024 
1 1 1   -8   -2   11 o  222.037   3.3858  644.494   19.633  657.816   28.216  631.990   27.335  224.187   4.8193  219.748   4.7633 4.439072 6.776016 
1 1 1   -8   -2   12 o  152.050   2.8055  302.182   11.140  299.472   15.589  305.010   15.926  151.294   3.9454  152.682   3.9942 -1.388718 5.614265 
1 1 1   -8   -2   13 o  113.712   2.5601  169.013   7.6026  169.392   10.696  168.625   10.808  113.783   3.5995  113.522   3.6457 0.2606964 5.123257 
1 1 1   -8   -2   14 o   83.602   2.4562   91.369   5.3626   92.912   7.5548   89.803   7.6131   84.258   3.4333   82.832   3.5194 1.426414 4.916727 
1 1 1   -8   -2   15 f   31.561   3.2794   13.178   2.6635   11.396   3.7238   15.046   3.8113   29.038   5.0963   33.579   4.4563 -4.540958 6.769854 
1 1 1   -8   -2   16 o  135.839   2.6525  241.369   9.4098  233.501   13.162  249.594   13.458  133.485   3.7757  138.014   3.7339 -4.528900 5.310130 
1 1 1   -8   -2   17 o   50.978   3.9508   34.284   5.2186   34.284   5.2186   0.0000   0.0000   50.978   3.9508  ?   ?  0.000000 3.950765 
1 1 1   -8   -2   18 o  152.566   2.7684  304.646   11.030  313.256   16.191  297.191   15.067  154.508   4.0127  150.526   3.8328 3.981659 5.549080 
1 1 1   -8   -2   19 o   91.528   2.3908  109.595   5.7147  106.081   8.6516  112.314   7.6115   89.933   3.6837   92.593   3.1477 -2.660141 4.845417 
1 1 1   -8   -2   20 o   97.115   2.4072  123.407   6.1050  118.203   9.2084  127.489   8.1549   94.909   3.7152   98.633   3.1659 -3.724083 4.881164 
1 1 1   -8   -2   21 o   57.592   2.5256   43.424   3.7986   26.394   5.8326   55.968   5.0058   44.435   5.1199   65.353   2.9330 -20.91822 5.900460 
1 1 1   -8   -2   22 o  190.906   3.0769  478.057   15.340  467.983   22.096  487.430   21.314  188.401   4.4909  192.375   4.2425 -3.974274 6.177964 
1 1 1   -8   -2   23 o   90.949   2.4415  108.386   5.7989  116.970   9.2938  102.913   7.4206   94.254   3.7757   88.511   3.2103 5.743286 4.956002 
1 1 1   -8   -2   24 o   65.840   2.4798   56.868   4.2639   46.178   6.5034   64.929   5.6470   58.917   4.2553   70.263   3.0775 -11.34580 5.251544 
1 1 1   -8   -2   25 o   77.287   2.4411   78.472   4.9270   77.348   7.6382   79.273   6.4478   76.297   3.8458   77.516   3.1851 -1.218269 4.993516 
1 1 1   -8   -2   26 o   11.902   4.3259   1.5741   1.7388  -1.6934   3.3039   2.8258   2.0450   11.380   5.1565   14.655   4.7095 -3.275666 6.983510 
1 1 1   -8   -2   27 o   30.576   3.1629   12.526   2.4891   6.5538   4.0960   16.023   3.1341   21.547   6.6306   34.523   3.5257 -12.97606 7.509731 
1 1 1   -8   -2   28 o   17.621   4.2907   4.3644   1.9560   6.5629   3.5448   3.4019   2.3454   21.325   6.0727   15.813   5.0397 5.511186 7.891544 
1 1 1   -8   -2   29 o   36.312   2.9602   17.694   2.7828   11.185   4.1406   23.056   3.7581   27.672   5.9092   41.265   3.5210 -13.59230 6.878719 
1 1 1   -8   -1    1 o  149.026   2.9484  290.118   11.475  304.830   16.674  276.881   15.816  152.726   4.1806  145.557   4.1607 7.169205 5.898181 
1 1 1   -8   -1    2 o  456.148   5.9041  2721.55   70.332  2736.68  100.011  2706.75   98.927  457.020   8.3795  454.522   8.3342 2.498230 11.81841 
1 1 1   -8   -1    3 o  312.082   4.3446  1272.94   35.409  1259.82   49.508  1286.67   50.663  310.328   6.1089  313.611   6.1859 -3.283051 8.693895 
1 1 1   -8   -1    7 o  351.599   4.7396  1616.30   43.520  1605.73   61.043  1627.22   62.062  350.225   6.6741  352.552   6.7408 -2.326599 9.485865 
1 1 1   -8   -1    8 o  208.522   3.3191  568.156   18.074  550.143   24.771  588.666   26.432  205.123   4.6242  212.174   4.7702 -7.051239 6.643640 
1 1 1   -8   -1    9 o  117.485   3.1309  180.355   9.6060  212.707   18.167  167.800   11.317  127.498   5.4563  113.303   3.8249 14.19542 6.663358 
1 1 1   -8   -1   10 o   59.893   2.8226   46.871   4.4149   49.606   6.1732   44.008   6.3163   61.477   3.8647   57.859   4.2090 3.617916 5.714201 
1 1 1   -8   -1   11 o  240.006   3.5716  753.130   22.386  748.587   31.439  757.802   31.884  239.129   5.0343  240.591   5.0745 -1.462326 7.148055 
1 1 1   -8   -1   12 o  199.836   3.1998  522.127   16.699  521.538   23.542  522.724   23.690  199.595   4.5165  199.819   4.5398 -0.2242889 6.403799 
1 1 1   -8   -1   13 o  122.800   3.7429  197.340   12.003  197.340   12.003   0.0000   0.0000  122.800   3.7429  ?   ?  0.000000 3.742938 
1 1 1   -8   -1   14 o   88.463   2.5436  102.313   5.8762   99.311   8.2478  105.408   8.3741   87.099   3.6260   89.736   3.5734 -2.636894 5.090909 
1 1 1   -8   -1   15 o  102.978   2.5468  138.676   6.8491  141.694   9.8937  135.899   9.4911  104.011   3.6424  101.868   3.5677 2.142715 5.098529 
1 1 1   -8   -1   16 o  112.437   2.5983  165.361   7.6295  165.057   10.923  165.651   10.661  112.230   3.7267  112.443   3.6307 -0.2120132 5.202936 
1 1 1   -8   -1   17 o  135.074   2.7293  238.745   9.6276  232.529   13.623  244.946   13.608  133.154   3.9177  136.679   3.8124 -3.524734 5.466463 
1 1 1   -8   -1   18 o  140.226   2.7565  257.366   10.094  247.623   14.277  267.105   14.274  137.370   3.9797  142.697   3.8304 -5.327377 5.523592 
1 1 1   -8   -1   19 o   78.045   2.4622   79.696   5.0184   78.446   7.9338   80.530   6.4793   77.208   3.9481   78.400   3.1646 -1.192467 5.059813 
1 1 1   -8   -1   20 o  118.152   2.5932  182.733   8.0014  180.807   12.145  184.210   10.636  117.335   3.9636  118.518   3.4363 -1.183441 5.245752 
1 1 1   -8   -1   21 o   47.516   2.6845   29.666   3.3175   37.282   6.3032   26.747   3.9017   53.001   4.5995   45.030   3.3417 7.971695 5.685223 
1 1 1   -8   -1   22 o   76.978   2.5310   77.620   5.0881   73.726   8.2419   80.018   6.4677   74.691   4.2428   78.087   3.1716 -3.396049 5.297220 
1 1 1   -8   -1   23 o   59.435   2.5977   46.316   4.0321   57.551   7.2115   41.206   4.8633   65.904   4.2120   55.888   3.3475 10.01679 5.380239 
1 1 1   -8   -1   24 o   31.346   3.3990   13.095   2.7378   10.238   5.2721   14.150   3.2037   26.975   7.3042   32.509   3.8482 -5.534054 8.255962 
1 1 1   -8   -1   25 o   10.011   4.2456   0.0942   1.9266  -4.8133   4.1603   1.4339   2.1737   11.177   5.3014   12.445   4.7724 -1.267684 7.133054 
1 1 1   -8   -1   26 o   53.102   2.7971   37.299   3.8652   32.908   6.4437   39.767   4.8309   49.133   5.0960   54.671   3.4004 -5.537670 6.126313 
1 1 1   -8    0    1 o  332.643   4.5931  1446.34   39.901  1460.34   56.956  1432.84   55.916  334.075   6.5283  330.920   6.4702 3.155365 9.191402 
1 1 1   -8    0    2 f  224.013   3.5117  655.655   20.544  682.881   30.085  631.866   28.122  228.544   5.0406  219.849   4.8981 8.694687 7.028474 
1 1 1   -8    0    3 o  339.452   4.6349  1506.21   41.087  1496.03   57.657  1516.72   58.567  338.125   6.5295  340.449   6.5872 -2.323608 9.275036 
1 1 1   -8    0    4 o  458.261   5.9231  2747.03   70.885  2798.71  102.463  2699.60   98.168  462.117   8.4903  453.901   8.2816 8.215210 11.86041 
1 1 1   -8    0    9 o  251.379   4.3279  826.246   28.412  784.232   47.295  849.970   35.540  244.587   7.4043  254.873   5.3394 -10.28584 9.128718 
1 1 1   -8    0   10 o  248.220   3.6826  805.444   23.872  841.411   35.187  774.771   32.494  253.545   5.3141  243.319   5.1136 10.22597 7.374836 
1 1 1   -8    0   11 o  345.705   4.6636  1564.12   42.104  1586.52   60.505  1543.10   58.627  347.757   6.6622  342.993   6.5452 4.764160 9.339385 
1 1 1   -8    0   12 o  343.982   4.6431  1549.44   41.709  1574.62   60.018  1525.92   58.005  346.251   6.6373  340.890   6.5157 5.361023 9.300989 
1 1 1   -8    0   13 o  116.200   3.7720  176.721   11.447  176.721   11.447   0.0000   0.0000  116.200   3.7720  ?   ?  0.000000 3.772038 
1 1 1   -8    0   14 o   71.159   2.7013   66.216   5.0198   61.640   7.0111   71.028   7.1906   68.487   3.9365   73.553   3.7559 -5.066101 5.440873 
1 1 1   -8    0   15 o   95.867   2.6223  120.203   6.5651  124.905   9.5384  115.969   9.0496   97.641   3.7407   94.088   3.6830 3.552780 5.249475 
1 1 1   -8    0   16 o   13.645   5.3264   1.4757   2.7439   0.7493   4.2320   2.0025   3.6040   15.394   6.3939   15.694   6.1105 -0.3003893 8.844254 
1 1 1   -8    0   17 o  143.893   2.8353  271.002   10.654  268.290   15.281  273.568   14.863  142.987   4.0923  144.413   3.9409 -1.425644 5.681332 
1 1 1   -8    0   18 o  128.294   2.8363  215.477   9.5028  221.525   14.284  210.676   12.728  129.880   4.2112  126.719   3.8462 3.160622 5.703307 
1 1 1   -8    0   23 o   38.043   3.2622   19.164   3.2096   27.961   6.4026   16.211   3.7094   45.525   5.4965   34.802   4.1641 10.72358 6.895736 
1 1 1   -8    0   24 o   28.365   3.5217   10.775   2.5526   18.834   5.4953   8.5578   2.8825   37.018   5.8811   25.003   4.5835 12.01529 7.456244 
1 1 1   -8    0   25 o   54.295   2.7809   38.926   3.9299   39.259   6.7177   38.753   4.8455   53.935   4.8201   54.012   3.4533 -0.7628250E-01 5.929464 
1 1 1   -8    0   26 o   53.985   2.8436   38.587   3.9948   31.576   6.3698   43.133   5.1288   48.047   5.1571   56.898   3.4682 -8.850494 6.214862 
1 1 1   -8    0   27 o   78.711   2.6948   81.948   5.5394   79.725   8.6713   83.481   7.2001   76.744   4.3444   79.104   3.4854 -2.359566 5.569688 
1 1 1   -8    0   28 o   10.867   4.5395   0.4488   2.1507  -3.9388   3.6378   2.8064   2.6667   10.460   4.9602   15.046   5.3713 -4.586319 7.311301 
1 1 1   -8    0   29 o   31.177   3.6580   13.299   2.9217   8.1221   4.3089   17.704   3.9751   23.224   6.7207   35.716   4.3518 -12.49195 8.006610 
1 1 1   -8    0   30 o   18.153   7.1627   3.9112   5.0080   3.9112   5.0080   0.0000   0.0000   18.153   7.1627  ?   ?  0.000000 7.162659 
1 1 1   -8    1    1 o  409.665   5.4122  2194.57   57.902  2239.75   83.709  2153.13   80.176  413.546   7.7510  405.497   7.5712 8.048737 10.83514 
1 1 1   -8    1    2 f  239.591   3.6570  750.058   22.882  743.847   32.114  756.464   32.612  238.518   5.1555  240.530   5.1917 -2.012115 7.316628 
1 1 1   -8    1    3 o  212.174   3.4058  588.172   18.871  593.461   26.888  583.038   26.493  213.063   4.8323  211.185   4.8036 1.877991 6.813643 
1 1 1   -8    1    4 o  303.976   4.2695  1207.69   33.893  1180.28   46.737  1238.08   49.223  300.373   5.9581  307.623   6.1271 -7.250061 8.546309 
1 1 1   -8    1    5 o  249.140   3.7279  811.104   24.255  796.133   33.740  827.114   34.892  246.740   5.2361  251.489   5.3127 -4.749512 7.459349 
1 1 1   -8    1    6 o  203.630   4.6872  542.114   24.926  542.114   24.926   0.0000   0.0000  203.630   4.6872  ?   ?  0.000000 4.687231 
1 1 1   -8    1   16 o  162.948   3.0356  347.584   12.918  353.866   18.835  342.004   17.750  164.188   4.3928  161.447   4.2100 2.740540 6.084466 
1 1 1   -8    1   17 o  298.676   4.2128  1171.19   32.860  1146.42   45.844  1197.35   47.124  294.704   5.9567  301.160   5.9917 -6.456482 8.448803 
1 1 1   -8    1   18 o  174.392   3.1213  398.401   14.216  396.448   20.492  400.212   19.737  173.658   4.5186  174.528   4.3302 -0.8702393 6.258465 
1 1 1   -8    1   19 o  118.542   2.7063  183.972   8.3779  216.987   14.144  166.126   10.399  128.500   4.2147  112.541   3.5381 15.95872 5.502856 
1 1 1   -8    1   20 o   68.636   2.7660   61.703   4.9579   51.622   8.2216   67.464   6.2151   62.351   5.0936   71.721   3.3182 -9.369854 6.079126 
1 1 1   -8    1   21 o  116.319   2.7389  177.302   8.3200  195.476   13.686  166.648   10.478  121.819   4.3021  112.633   3.5624 9.186241 5.585527 
1 1 1   -8    1   22 o   49.938   3.0971   32.860   4.0191   29.804   7.3789   34.149   4.7923   46.904   6.1742   50.826   3.6344 -3.922691 7.164445 
1 1 1   -8    1   23 o   97.468   2.7247  124.689   6.9356  125.923   11.447  123.973   8.7182   97.520   4.4946   97.040   3.4402 0.4795609 5.660024 
1 1 1   -8    1   24 o   30.001   3.5887   12.058   2.7559   25.973   6.2729   8.7299   3.0678   43.622   5.6384   25.180   4.8412 18.44203 7.431619 
1 1 1   -8    1   25 o   17.252   5.0558   4.0858   2.4248  -5.0067   5.1840   6.6322   2.7434   12.858   6.0436   21.806   4.9329 -8.947198 7.801178 
1 1 1   -8    1   26 o   45.749   3.0873   27.841   3.6670   22.313   6.0074   31.124   4.6295   39.928   5.9424   48.194   3.7067 -8.266037 7.003695 
1 1 1   -8    1   27 o   53.825   2.9437   38.570   4.1221   32.404   6.4733   42.777   5.3462   48.330   5.2113   56.407   3.6488 -8.077396 6.361690 
1 1 1   -8    1   28 o   12.048   4.8141   1.1453   2.2890  -1.6399   3.6777   2.9066   2.9246   11.953   5.4258   15.427   5.6097 -3.473811 7.804308 
1 1 1   -8    1   29 o   8.8412   4.0762  -1.4991   2.1854  -0.2157   3.4779  -2.3365   2.8092   12.626   5.5290   9.6595   4.5105 2.966417 7.135491 
1 1 1   -8    1   30 o   41.251   5.1090   24.494   5.3861   24.494   5.3861   0.0000   0.0000   41.251   5.1090  ?   ?  0.000000 5.109048 
1 1 1   -8    2    1 f  153.191   3.0057  306.569   12.025  298.554   16.712  315.171   17.314  151.141   4.2341  155.289   4.2694 -4.147858 6.012968 
1 1 1   -8    2    2 o  306.665   4.3205  1229.16   34.601  1245.89   49.628  1213.33   48.268  308.593   6.1581  304.542   6.0690 4.051361 8.646077 
1 1 1   -8    2    3 o  131.273   2.8514  225.113   9.7753  229.916   13.967  220.500   13.686  132.638   4.0322  129.894   4.0345 2.744446 5.704070 
1 1 1   -8    2    4 o  356.234   4.8145  1659.12   44.790  1659.91   63.337  1658.33   63.348  356.096   6.8107  355.926   6.8152 0.1698914 9.635009 
1 1 1   -8    2    5 o  130.832   2.8406  223.609   9.7056  229.072   13.929  218.454   13.531  132.390   4.0288  129.286   4.0076 3.104248 5.682624 
1 1 1   -8    2    6 o  360.876   4.8560  1702.90   45.765  1734.35   66.071  1673.88   63.452  363.927   6.9518  357.549   6.7954 6.378113 9.721361 
1 1 1   -8    2    7 o  114.919   2.7962  172.532   8.3917  171.762   11.855  173.305   11.880  114.634   3.9601  115.148   3.9507 -0.5139389 5.593771 
1 1 1   -8    2    8 o  114.491   2.8009  171.258   8.3744  170.105   11.832  172.414   11.854  114.073   3.9719  114.845   3.9524 -0.7721863 5.603341 
1 1 1   -8    2    9 o   84.831   2.8159   94.028   6.2383   84.364   8.5469  105.047   9.1261   80.220   4.0933   89.637   3.8986 -9.416862 5.652807 
1 1 1   -8    2   10 o  272.269   5.5928  971.016   39.767   0.0000   0.0000  971.016   39.767  ?   ?   272.269   5.5928 0.000000 5.592794 
1 1 1   -8    2   11 o  210.525   3.3863  579.561   18.618  562.173   25.695  598.779   27.013  207.198   4.7486  213.826   4.8375 -6.628052 6.778732 
1 1 1   -8    2   12 o  303.210   4.2647  1203.89   33.769  1196.92   47.562  1210.98   47.955  301.901   6.0325  303.665   6.0471 -1.763580 8.541571 
1 1 1   -8    2   13 o   89.849   2.7573  105.567   6.4698   99.775   9.0329  111.668   9.2711   87.281   3.9629   92.345   3.8444 -5.063889 5.521204 
1 1 1   -8    2   14 o  106.812   2.7829  149.241   7.7626  147.531   11.047  150.909   10.910  106.098   3.9871  107.315   3.8929 -1.217117 5.572369 
1 1 1   -8    2   15 o  190.568   3.2425  475.515   16.137  467.844   22.800  483.214   22.843  188.756   4.6254  191.847   4.5593 -3.090897 6.494705 
1 1 1   -8    2   16 o  132.596   2.9053  230.137   10.060  219.734   14.217  240.570   14.238  129.391   4.2073  135.416   4.0261 -6.025040 5.823281 
1 1 1   -8    2   17 o  140.452   2.9328  258.294   10.757  252.524   15.428  263.754   15.007  138.664   4.2605  141.752   4.0538 -3.088577 5.880892 
1 1 1   -8    2   18 o  166.011   3.1171  361.078   13.514  346.391   19.094  375.819   19.129  162.303   4.5049  169.102   4.3317 -6.798325 6.249618 
1 1 1   -8    2   19 o  168.108   3.0624  370.314   13.445  346.624   19.308  392.613   18.733  162.297   4.5554  172.842   4.1501 -10.54500 6.162349 
1 1 1   -8    2   20 o  216.572   3.4857  615.637   19.715  576.721   27.577  656.316   28.195  209.021   5.0520  223.078   4.8397 -14.05695 6.996039 
1 1 1   -8    2   21 o  122.303   2.8630  196.122   9.1442  158.359   12.895  234.316   12.969  109.566   4.5068  133.493   3.7200 -23.92687 5.843740 
1 1 1   -8    2   22 o   27.728   4.4189   10.401   3.0924   8.4154   6.8510   10.909   3.4655   25.532   8.6386   28.319   4.8610 -2.786686 9.912320 
1 1 1   -8    2   23 f   50.026   3.2659   33.083   4.2432   9.0949   7.2152   45.766   5.2464   26.239   8.8652   58.839   3.4292 -32.59986 9.505339 
1 1 1   -8    2   24 o   93.207   2.8146  114.383   6.8510   99.038   10.560  125.537   9.0031   85.968   4.7216   97.412   3.5390 -11.44439 5.900694 
1 1 1   -8    2   25 o   82.678   2.8399   90.205   6.1318   87.067   10.067   92.056   7.7316   80.305   4.8224   83.274   3.5552 -2.968506 5.991225 
1 1 1   -8    2   26 o   23.113   4.7215   7.4695   2.7536   7.7269   5.5697   7.3862   3.1678   23.423   7.7882   22.815   5.4006 0.6077423 9.477473 
1 1 1   -8    2   27 o   35.448   3.4728   16.968   3.1736   17.155   5.3594   16.868   3.9382   34.489   6.1773   34.998   4.4066 -0.5091591 7.587958 
1 1 1   -8    2   28 o   51.507   3.1328   35.635   4.1939   28.337   6.0577   42.354   5.8122   44.765   5.2836   55.678   4.0244 -10.91326 6.641699 
1 1 1   -8    2   29 o   28.997   4.3002   11.806   3.1577   6.3089   4.3751   17.783   4.5620   20.600   6.9037   35.242   5.1054 -14.64284 8.586352 
1 1 1   -8    2   30 o   33.165   3.9665   15.382   3.3673   16.002   4.8639   14.811   4.6664   32.592   5.9332   31.338   5.9188 1.253540 8.380632 
1 1 1   -8    3    1 o   81.124   4.0338   86.008   8.5458   86.008   8.5458   0.0000   0.0000   81.124   4.0338  ?   ?  0.000000 4.033750 
1 1 1   -8    3    2 o  287.534   4.1404  1080.54   31.090  1060.48   43.105  1102.30   44.885  284.726   5.7971  290.274   5.9211 -5.548065 8.286455 
1 1 1   -8    3    3 o  641.698   8.0340  5395.92  134.635  5418.28  191.380  5374.00  189.441  641.870   11.417  639.269   11.347 2.600037 16.09695 
1 1 1   -8    3    4 o  176.912   3.1561  408.909   14.582  397.465   20.254  421.225   21.010  174.370   4.4477  179.505   4.4819 -5.134735 6.314190 
1 1 1   -8    3    5 o  255.808   3.8142  855.203   25.480  851.974   35.872  858.491   36.200  255.215   5.3821  256.187   5.4107 -0.9718475 7.631722 
1 1 1   -8    3    6 o   90.833   2.8403  107.790   6.7376   99.286   9.3619  116.928   9.7041   87.152   4.1133   94.583   3.9287 -7.431068 5.688060 
1 1 1   -8    3    7 o  127.336   4.0991  211.971   13.631  211.971   13.631   0.0000   0.0000  127.336   4.0991  ?   ?  0.000000 4.099052 
1 1 1   -8    3    8 o   44.705   3.6744   26.301   4.2518   28.846   6.0802   23.864   5.9480   46.681   5.0690   42.346   5.5089 4.334427 7.486181 
1 1 1   -8    3    9 o  116.242   2.8669  176.574   8.7031  184.833   12.569  168.967   12.063  118.884   4.0484  113.667   4.0637 5.217438 5.736096 
1 1 1   -8    3   10 o  238.811   5.1814  747.002   32.315  747.002   32.315   0.0000   0.0000  238.811   5.1814  ?   ?  0.000000 5.181441 
1 1 1   -8    3   11 f   35.893   4.2524   17.101   3.9085   20.174   5.6771   14.333   5.3892   38.794   5.7800   32.452   6.5841 6.342602 8.761218 
1 1 1   -8    3   12 o  189.181   3.2510  468.199   16.061  459.425   22.580  477.184   22.851  187.222   4.6183  190.811   4.5857 -3.589355 6.508216 
1 1 1   -8    3   13 o  128.362   2.8739  215.533   9.6339  240.917   14.694  196.394   12.759  135.580   4.1500  122.429   3.9906 13.15027 5.757343 
1 1 1   -8    3   14 o   58.512   4.6715   45.233   7.0789   45.233   7.0789   0.0000   0.0000   58.512   4.6715  ?   ?  0.000000 4.671548 
1 1 1   -8    3   15 o   68.054   3.0736   60.634   5.4625   51.836   7.7772   69.200   7.6742   62.627   4.7915   72.519   4.0686 -9.892105 6.285910 
1 1 1   -8    3   16 o   45.401   3.6208   27.195   4.2574   31.480   6.4476   23.883   5.6690   48.633   5.1552   42.270   5.2484 6.363152 7.356691 
1 1 1   -8    3   17 o   45.272   3.7249   27.068   4.3649   28.982   6.8073   25.731   5.6880   46.516   5.7245   43.920   5.0511 2.596207 7.634377 
1 1 1   -8    3   18 o   20.044   6.4372   5.1998   3.8210   8.1999   6.1758   3.3391   4.8636   25.146   8.1934   18.804   7.1557 6.342157 10.87823 
1 1 1   -8    3   19 o   65.184   2.9617   55.675   5.0417   49.773   8.6448   58.718   6.2066   61.140   5.4720   66.795   3.5710 -5.654713 6.534151 
1 1 1   -8    3   20 o  119.537   2.8426  187.287   8.8740  228.852   15.516  167.082   10.818  131.763   4.5091  112.764   3.6735 18.99953 5.816065 
1 1 1   -8    3   21 o  169.089   3.1254  375.305   13.801  364.031   20.563  384.546   18.617  165.962   4.7444  170.807   4.1736 -4.845032 6.318872 
1 1 1   -8    3   22 o   68.202   3.0192   61.107   5.3775   50.749   9.3644   66.204   6.5684   61.366   5.9166   70.818   3.5630 -9.452568 6.906630 
1 1 1   -8    3   23 o   50.998   3.3031   34.425   4.3755   25.869   8.0526   38.010   5.2120   42.942   7.4507   53.495   3.7545 -10.55334 8.343236 
1 1 1   -8    3   24 o   63.496   3.0170   53.205   5.0029   64.719   9.3185   48.541   5.9300   69.142   5.1987   60.357   3.7812 8.785660 6.428402 
1 1 1   -8    3   25 o   43.569   3.4526   25.361   3.8963   24.019   7.3870   25.878   4.5861   40.925   7.1733   43.829   4.0526 -2.904263 8.238886 
1 1 1   -8    3   26 o   34.488   3.8786   16.142   3.4327   9.2462   6.4042   18.921   4.0661   25.156   8.3506   37.235   4.2581 -12.07903 9.373627 
1 1 1   -8    3   27 o   59.948   3.0387   48.040   4.7418   32.689   6.7482   63.012   6.6643   48.161   5.4619   68.274   3.7521 -20.11329 6.626563 
1 1 1   -8    3   28 o   28.975   4.4497   11.780   3.2593   6.9071   4.8908   15.673   4.3716   21.599   7.2989   33.105   5.2303 -11.50524 8.979407 
1 1 1   -8    3   29 o   24.918   5.0369   9.0554   3.1650   6.1633   4.4614   11.986   4.4908   20.280   6.9696   28.033   6.2891 -7.753012 9.387656 
1 1 1   -8    3   30 o   39.344   3.9128   21.610   3.9670   14.697   5.2856   30.526   6.0028   30.429   6.8202   45.846   5.1002 -15.41712 8.516280 
1 1 1   -8    4    1 o  275.796   4.0462  994.119   29.142  982.326   40.664  1006.57   41.786  274.033   5.6822  277.386   5.7683 -3.353424 8.096959 
1 1 1   -8    4    2 o  366.066   4.9561  1752.24   47.380  1725.30   65.763  1781.32   68.320  362.996   6.9372  368.820   7.0932 -5.823578 9.921598 
1 1 1   -8    4    3 o  432.620   5.6709  2448.50   64.070  2503.43   92.861  2398.59   88.513  437.008   8.1367  427.803   7.9226 9.204926 11.35668 
1 1 1   -8    4    4 o  139.270   2.9624  253.405   10.775  262.805   15.649  244.932   14.857  141.790   4.2261  136.887   4.1561 4.903748 5.927301 
1 1 1   -8    4    5 o  130.329   2.9025  221.914   9.8789  219.878   13.908  223.987   14.035  129.694   4.1062  130.900   4.1056 -1.206116 5.806619 
1 1 1   -8    4    6 o  121.647   2.9102  193.343   9.2452  196.348   13.256  190.497   12.901  122.551   4.1418  120.713   4.0923 1.837860 5.822543 
1 1 1   -8    4    7 o  179.792   3.2056  422.434   15.051  420.282   21.240  424.605   21.331  179.261   4.5370  180.181   4.5333 -0.9196930 6.413706 
1 1 1   -8    4    8 o   38.768   4.3008   19.899   4.2809   23.280   6.0989   16.615   6.0103   41.774   5.7424   35.002   6.8202 6.771324 8.915737 
1 1 1   -8    4    9 o  193.002   3.3128  486.990   16.698  464.589   22.907  512.386   24.390  188.398   4.6559  197.846   4.7206 -9.447388 6.630307 
1 1 1   -8    4   10 o  150.475   3.0468  296.037   11.973  284.843   16.645  308.038   17.235  147.508   4.3209  153.398   4.3023 -5.889984 6.097537 
1 1 1   -8    4   11 o  130.007   3.3303  221.108   11.307  212.872   18.860  225.728   14.127  127.339   5.6713  131.294   4.1202 -3.955124 7.009965 
1 1 1   -8    4   12 o  168.238   3.1495  370.336   13.837  373.978   19.970  366.973   19.192  168.881   4.5279  167.312   4.3923 1.568527 6.308279 
1 1 1   -8    4   13 o   79.333   4.1017   82.735   8.4688   0.0000   0.0000   82.735   8.4688  ?   ?    79.333   4.1017 0.000000 4.101671 
1 1 1   -8    4   14 o   80.508   3.0102   84.842   6.3290   80.174   9.1404   89.141   8.7720   78.015   4.5055   82.438   4.0745 -4.423103 6.074645 
1 1 1   -8    4   15 o   86.350   3.0191   97.628   6.8081   90.299   9.8510  104.328   9.4197   82.776   4.5748   89.168   4.0452 -6.391754 6.106733 
1 1 1   -8    4   16 o  111.827   2.9096  163.746   8.4971  156.452   12.273  170.460   11.776  109.128   4.3065  113.962   3.9567 -4.834473 5.848204 
1 1 1   -8    4   17 o  216.503   3.5599  614.832   20.128  600.143   28.584  629.278   28.347  213.385   5.1295  218.566   4.9663 -5.181793 7.139732 
1 1 1   -8    4   18 o   30.992   4.3266   12.872   3.4064   5.0711   6.8318   15.453   3.9297   22.521   8.5022   33.972   4.5432 -11.45150 9.639949 
1 1 1   -8    4   19 o  117.557   2.9033  181.115   8.9132  170.751   13.890  188.369   11.621  113.813   4.6734  119.748   3.7161 -5.935272 5.970760 
1 1 1   -8    4   20 o  108.748   2.8631  155.072   8.1312  165.028   13.594  149.527   10.146  111.799   4.6561  106.647   3.6430 5.151642 5.911964 
1 1 1   -8    4   21 o  118.114   2.9739  183.147   9.1732  156.250   13.919  203.800   12.197  108.597   4.9079  124.399   3.7543 -15.80158 6.179206 
1 1 1   -8    4   22 o   45.908   4.0231   28.063   4.7746   0.0000   0.0000   28.063   4.7746  ?   ?    45.908   4.0231 0.000000 4.023129 
1 1 1   -8    4   23 o   73.751   3.0257   71.696   5.8277   72.306   10.354   71.413   7.0505   73.110   5.4624   73.349   3.6925 -0.2386551 6.593368 
1 1 1   -8    4   24 o   48.420   3.3725   31.214   4.2379   30.394   8.0593   31.527   4.9823   46.434   6.8521   48.487   3.9695 -2.052868 7.918812 
1 1 1   -8    4   25 o   58.681   3.1803   45.828   4.8555   38.811   8.2547   49.541   6.0040   52.655   6.1170   60.776   3.8020 -8.120861 7.202277 
1 1 1   -8    4   26 o   17.801   5.3643   4.4540   2.6999  -4.4995   5.8537   6.8734   3.0429   13.895   6.4958   21.885   5.3653 -7.990610 8.425105 
1 1 1   -8    4   27 o   23.218   5.0168   7.7385   2.9531   5.7848   4.7813   8.9435   3.7549   20.353   7.2002   24.651   5.9095 -4.297155 9.314743 
1 1 1   -8    4   28 o   19.049   5.6974   5.3272   3.0541   0.5970   4.7698   8.6141   3.9760   15.136   6.5531   23.844   6.2932 -8.708397 9.085585 
1 1 1   -8    4   29 o   21.317   5.6038   6.8631   3.1609   5.0367   4.5202   8.6108   4.4217   18.817   6.9532   23.312   6.8259 -4.494753 9.743719 
1 1 1   -8    4   30 o   25.722   5.4646   9.9853   3.5574   3.9264   4.8561   17.003   5.2262   17.654   7.0253   33.133   6.2695 -15.47949 9.416053 
1 1 1   -8    5    1 o  191.427   3.3375  478.815   16.685  495.271   24.175  463.846   23.056  194.621   4.7564  188.349   4.6874 6.271683 6.677971 
1 1 1   -8    5    2 o  375.073   5.0623  1839.88   49.586  1864.54   71.223  1816.68   69.075  377.266   7.2290  372.413   7.1024 4.852875 10.13422 
1 1 1   -8    5    3 o  338.525   4.6802  1498.52   41.376  1490.39   58.252  1506.80   58.780  337.366   6.6117  339.215   6.6353 -1.849274 9.367070 
1 1 1   -8    5    4 o  162.072   3.1169  343.220   13.192  347.771   18.855  338.856   18.465  163.088   4.4270  160.986   4.3920 2.102234 6.236028 
1 1 1   -8    5    5 o  114.263   2.9390  170.589   8.7700  170.814   12.327  170.358   12.480  114.302   4.1295  114.148   4.1865 0.1548080 5.880432 
1 1 1   -8    5    6 o  216.880   3.5358  614.817   20.027  636.355   29.101  595.441   27.602  220.528   5.0530  213.330   4.9544 7.198517 7.076665 
1 1 1   -8    5    7 o  221.229   3.5713  639.833   20.633  632.237   28.863  647.771   29.507  219.783   5.0287  222.461   5.0789 -2.678238 7.147246 
1 1 1   -8    5    9 o   60.608   3.4353   48.195   5.4150   46.873   7.6152   49.547   7.7016   59.613   4.9359   61.312   4.8495 -1.698891 6.919630 
1 1 1   -8    5   10 f  231.081   3.6361  698.772   21.943  691.283   30.879  706.412   31.188  229.588   5.1501  232.088   5.1456 -2.499603 7.280146 
1 1 1   -8    5   11 o  108.116   4.0736  153.136   11.502   0.0000   0.0000  153.136   11.502  ?   ?   108.116   4.0736 0.000000 4.073593 
1 1 1   -8    5   12 o  162.186   3.1414  344.272   13.305  341.152   19.010  347.268   18.629  161.249   4.5144  162.710   4.3841 -1.461105 6.292858 
1 1 1   -8    5   13 o  144.358   3.0654  272.800   11.556  263.596   16.460  281.749   16.229  141.704   4.4478  146.537   4.2409 -4.833603 6.145559 
1 1 1   -8    5   14 o  151.008   3.0994  298.599   12.223  311.797   18.167  287.683   16.522  154.066   4.5152  148.035   4.2737 6.031601 6.217014 
1 1 1   -8    5   15 o  132.912   3.0318  231.365   10.523  216.202   14.861  246.616   14.904  128.263   4.4366  137.040   4.1645 -8.777191 6.084898 
1 1 1   -8    5   16 o   72.239   4.8991   69.028   9.1877   69.028   9.1877   0.0000   0.0000   72.239   4.8991  ?   ?  0.000000 4.899083 
1 1 1   -8    5   17 o  140.520   3.1455  258.805   11.543  244.993   16.595  271.750   16.066  136.413   4.6584  143.762   4.2793 -7.348572 6.325565 
1 1 1   -8    5   18 f  208.175   3.4617  568.702   18.820  569.960   28.252  567.698   25.234  207.754   5.2071  207.574   4.6550 0.1795197 6.984478 
1 1 1   -8    5   19 o   31.444   4.6465   13.318   3.7006   6.6754   7.9004   15.185   4.1885   24.746   9.1827   33.560   4.9256 -8.814684 10.42038 
1 1 1   -8    5   20 o   81.989   3.0300   88.228   6.4877   70.921   10.627   98.511   8.1913   72.845   5.6299   86.539   3.6245 -13.69398 6.695705 
1 1 1   -8    5   21 o   49.206   3.4748   32.033   4.4365   33.528   8.8526   31.532   5.1267   49.384   7.0656   48.700   4.0683 0.6839142 8.153164 
1 1 1   -8    5   22 o  111.035   3.0506  162.336   8.8459  162.245   14.625  162.389   11.108  110.193   5.0821  110.785   3.8395 -0.5911560 6.369396 
1 1 1   -8    5   23 o   87.713   3.0580  101.588   7.0048   79.848   11.040  116.237   9.0626   76.613   5.5557   93.580   3.7083 -16.96706 6.679642 
1 1 1   -8    5   24 f   23.554   5.0758   7.7849   3.0301   13.903   6.7786   6.2571   3.3874   30.570   8.2843   21.038   5.9174 9.532633 10.18062 
1 1 1   -8    5   25 o   37.130   3.9470   18.710   3.7685   8.8483   6.6913   23.291   4.5606   24.798   8.5347   41.336   4.2870 -16.53898 9.550929 
1 1 1   -8    5   26 f   37.706   3.8192   19.372   3.7089   7.6864   5.7552   27.672   4.8504   22.953   7.9143   44.955   4.1793 -22.00222 8.950052 
1 1 1   -8    5   27 o   16.562   5.5268   3.7926   2.8039   1.0273   4.5243   5.5170   3.5727   15.234   6.4849   19.464   6.2218 -4.229817 8.986883 
1 1 1   -8    6    1 o   43.300   5.7241   24.962   6.3141   0.0000   0.0000   24.962   6.3141  ?   ?    43.300   5.7241 0.000000 5.724093 
1 1 1   -8    6    2 o   93.182   4.2259  113.521   10.284   0.0000   0.0000  113.521   10.284  ?   ?    93.182   4.2259 0.000000 4.225916 
1 1 1   -8    6    3 o  156.176   3.1246  318.721   12.744  333.226   18.525  305.688   17.559  159.630   4.4437  152.894   4.3977 6.735947 6.251882 
1 1 1   -8    6    4 o  187.013   3.2983  457.074   16.108  438.750   22.107  477.815   23.520  183.149   4.6220  191.122   4.7123 -7.973312 6.600628 
1 1 1   -8    6    5 o  184.374   3.3049  444.308   15.913  420.550   21.676  472.083   23.437  179.294   4.6292  189.954   4.7245 -10.66019 6.614431 
1 1 1   -8    6    6 o  141.530   4.3459  262.054   16.063   0.0000   0.0000  262.054   16.063  ?   ?   141.530   4.3459 0.000000 4.345947 
1 1 1   -8    6    7 o   66.777   3.2559   58.300   5.6780   58.511   8.1072   58.098   7.9548   66.690   4.6847   66.461   4.6118 0.2293930 6.573794 
1 1 1   -8    6    8 o   99.467   3.0014  129.352   7.7965  134.840   11.385  124.507   10.698  101.487   4.2958   97.527   4.2004 3.960548 6.008141 
1 1 1   -8    6    9 o   28.115   5.7006   10.750   4.0423   10.533   5.8648   10.947   5.5792   27.861   7.7684   28.313   7.4461 -0.4521236 10.76074 
1 1 1   -8    6   10 o   63.711   3.3341   53.265   5.5282   50.789   8.0564   55.469   7.5996   62.010   5.0179   64.889   4.5127 -2.878658 6.748601 
1 1 1   -8    6   11 o  142.005   4.4316  264.535   16.435  264.535   16.435   0.0000   0.0000  142.005   4.4316  ?   ?  0.000000 4.431591 
1 1 1   -8    6   12 o   57.861   3.5429   44.027   5.3278   37.487   7.8922   49.503   7.2216   53.035   5.7925   61.235   4.5483 -8.200523 7.364789 
1 1 1   -8    6   13 o  113.134   3.0255  167.578   8.9390  175.316   13.511  161.555   11.921  115.532   4.4781  110.956   4.1140 4.575935 6.081017 
1 1 1   -8    6   14 o   51.274   3.7217   34.663   4.9495   33.577   7.3409   35.568   6.7020   50.130   5.7092   51.741   5.0232 -1.611137 7.604419 
1 1 1   -8    6   15 o  128.753   3.0711  217.180   10.326  217.929   15.253  216.547   14.030  128.722   4.5374  128.382   4.1848 0.3396301 6.172537 
1 1 1   -8    6   16 o   66.604   3.5143   58.355   6.0910   54.390   9.2825   61.353   8.0719   63.922   5.6176   68.129   4.5631 -4.207058 7.237355 
1 1 1   -8    6   17 o  130.631   3.2271  223.775   11.009  209.536   15.818  237.153   15.331  126.080   4.8041  134.240   4.3733 -8.159752 6.496545 
1 1 1   -8    6   18 o   57.445   3.3023   43.450   4.9333   60.405   9.7385   37.598   5.7217   67.302   5.5914   53.288   4.1441 14.01331 6.959678 
1 1 1   -8    6   19 o   92.012   3.0534  111.113   7.3372  117.422   12.953  108.132   8.9034   93.967   5.2999   90.651   3.7609 3.316254 6.498708 
1 1 1   -8    6   20 o   35.126   4.2440   16.527   3.8141   15.995   8.3696   16.667   4.2849   33.530   9.2550   35.156   4.7920 -1.626122 10.42200 
1 1 1   -8    6   21 o  106.397   3.0707  148.952   8.5322  147.771   14.444  149.585   10.574  105.203   5.2573  106.406   3.8053 -1.202812 6.489949 
1 1 1   -8    6   22 o   39.875   4.0115   21.331   4.1208   7.4702   7.9557   26.413   4.8173   24.832   9.2148   44.357   4.2090 -19.52543 10.13057 
1 1 1   -8    6   23 f   80.934   3.1160   86.682   6.5859   71.826   10.941   95.123   8.2475   72.273   5.8469   84.539   3.7357 -12.26561 6.938419 
1 1 1   -8    6   26 o   12.923   5.1681   1.3887   2.6405  -2.3040   4.6846   3.1083   3.1967   13.151   6.0281   15.904   5.8524 -2.752102 8.401665 
1 1 1   -8    6   27 o   20.007   5.6676   5.9389   3.0960   4.9267   4.5618   6.8033   4.2155   18.966   6.9894   21.188   6.7568 -2.222399 9.721424 
1 1 1   -8    6   28 o   12.863   5.4433   0.8205   3.1561  -1.2839   4.4129   3.0239   4.5155   13.074   5.9381   16.646   6.7224 -3.571447 8.969512 
1 1 1   -8    6   29 o   11.384   5.0941  -0.6151   3.1123  -3.4496   4.5090   1.9642   4.3013   11.861   5.5937   15.288   6.4057 -3.426713 8.504254 
1 1 1   -8    7    1 o   82.944   3.1755   89.908   6.8785   89.787   9.7805   90.026   9.6757   82.728   4.5444   82.843   4.4890 -0.1151276 6.387763 
1 1 1   -8    7    2 o   77.856   3.2734   79.223   6.6556   77.542   9.4752   80.860   9.3509   76.841   4.7450   78.489   4.5819 -1.647675 6.596072 
1 1 1   -8    7    3 o  218.522   5.0521  624.986   28.831   0.0000   0.0000  624.986   28.831  ?   ?   218.522   5.0521 0.000000 5.052137 
1 1 1   -8    7    4 o   85.502   3.1960   95.559   7.1365   88.103   9.9379  103.497   10.255   81.920   4.6646   88.941   4.4149 -7.021736 6.422580 
1 1 1   -8    7    5 o   64.733   3.4297   54.942   5.7773   54.129   8.3702   55.683   7.9840   64.095   5.0413   65.048   4.7324 -0.9532089 6.914500 
1 1 1   -8    7    6 o  176.240   3.2608  406.146   15.008  407.292   21.319  405.021   21.132  176.363   4.6287  175.874   4.6009 0.4895477 6.526303 
1 1 1   -8    7    7 o  218.785   3.5907  626.258   20.516  626.974   29.237  625.563   28.795  218.689   5.1194  218.455   5.0473 0.2341156 7.189106 
1 1 1   -8    7    8 o   62.880   3.4049   51.886   5.5705   52.638   7.8494   51.124   7.9066   63.183   4.7928   62.249   4.9034 0.9346924 6.856706 
1 1 1   -8    7    9 o  128.094   3.0334  214.663   10.147  223.550   15.018  207.196   13.765  130.580   4.4038  125.737   4.1920 4.843124 6.079988 
1 1 1   -8    7   10 o  222.566   3.6263  648.882   21.077  667.029   30.930  633.150   28.800  225.262   5.2578  219.530   5.0234 5.731262 7.271780 
1 1 1   -8    7   11 f  164.584   3.2577  354.733   14.002  338.247   19.638  371.780   19.970  160.465   4.6863  168.261   4.5447 -7.795959 6.528074 
1 1 1   -8    7   12 o  213.946   4.1104  600.692   22.966  634.641   42.313  586.515   27.344  218.683   7.4091  211.166   4.9584 7.516296 8.915229 
1 1 1   -8    7   13 o   50.107   3.9904   33.161   5.1784   30.118   7.6776   35.701   7.0140   47.303   6.3775   51.795   5.2583 -4.491886 8.265751 
1 1 1   -8    7   14 o  113.968   3.1114  170.184   9.2604  185.992   14.259  158.654   12.178  118.904   4.5920  109.878   4.2440 9.026314 6.252846 
1 1 1   -8    7   15 o  135.042   3.2132  239.062   11.332  226.208   16.166  251.479   15.889  131.063   4.7232  138.267   4.4003 -7.204269 6.455358 
1 1 1   -8    7   16 o  164.354   3.3623  354.352   14.432  346.532   20.789  361.625   20.049  162.106   4.9107  165.688   4.6336 -3.581848 6.751681 
1 1 1   -8    7   17 o   19.929   5.9316   5.3406   3.3163  -2.1440   7.4903   7.1654   3.6985   18.096   8.0115   22.834   6.0903 -4.738237 10.06356 
1 1 1   -8    7   18 o   35.949   9.0765   18.284   8.5226   18.284   8.5226   0.0000   0.0000   35.949   9.0765  ?   ?  0.000000 9.076505 
1 1 1   -8    7   19 o   78.398   3.1540   80.753   6.4574   79.283   11.497   81.431   7.8047   76.927   5.7649   78.617   3.8014 -1.690285 6.905430 
1 1 1   -8    7   20 o   49.016   3.7014   31.875   4.7032   40.489   9.7406   29.256   5.3707   54.268   7.0389   46.780   4.4498 7.487671 8.327438 
1 1 1   -8    7   23 o   15.629   5.4899   3.0256   2.7754   2.1799   6.5804   3.2086   3.0609   19.071   7.9514   16.190   5.7574 2.881611 9.816916 
1 1 1   -8    7   24 o   11.129   4.8853  -0.4576   2.7299  -0.6425   6.5041  -0.4181   3.0077   16.872   7.4677   11.731   5.1393 5.140680 9.065268 
1 1 1   -8    7   25 o   23.102   5.3261   7.7271   3.1476   5.9084   5.4449   8.6399   3.8574   20.833   7.6422   24.167   6.1087 -3.334244 9.783682 
1 1 1   -8    7   26 o   26.644   4.8328   10.165   3.2389   9.8701   5.1202   10.361   4.1820   25.090   7.3450   26.235   6.2018 -1.144819 9.613049 
1 1 1   -8    7   27 f   35.639   4.3395   17.932   3.9555   7.9979   5.3640   29.772   5.8563   22.378   7.6435   45.499   5.0117 -23.12116 9.139982 
1 1 1   -8    7   28 o   17.191   5.9851   4.3300   3.2951  -0.5910   4.5670   9.6734   4.7590   13.630   6.1296   24.218   7.0787 -10.58827 9.363743 
1 1 1   -8    8    1 o  136.143   3.1424  242.275   11.172  241.879   15.779  242.674   15.821  135.960   4.4440  136.183   4.4486 -0.2227478 6.288049 
1 1 1   -8    8    2 o  124.373   3.1086  202.206   10.097  202.521   14.308  201.894   14.251  124.402   4.4041  124.210   4.3934 0.1921387 6.220710 
1 1 1   -8    8    3 f  190.915   3.4063  476.604   16.983  479.659   24.172  473.626   23.866  191.388   4.8362  190.184   4.8052 1.203903 6.817591 
1 1 1   -8    8    4 o   79.902   3.2948   83.486   6.8752   81.780   9.7690   85.162   9.6777   78.875   4.7650   80.511   4.6222 -1.635643 6.638484 
1 1 1   -8    8    5 o  109.041   3.1358  155.484   8.9296  158.068   12.863  153.080   12.406  109.858   4.4835  108.117   4.3938 1.740608 6.277518 
1 1 1   -8    8    6 o  104.216   3.1802  142.063   8.6554  137.186   12.411  146.681   12.077  102.311   4.6450  105.815   4.3705 -3.503952 6.377818 
1 1 1   -8    8    7 o  104.754   3.1029  143.556   8.4885  144.440   12.176  142.721   11.840  104.973   4.4417  104.355   4.3445 0.6179962 6.213175 
1 1 1   -8    8    8 o  164.051   3.2578  352.258   13.957  371.793   20.822  336.320   18.808  168.316   4.7371  160.124   4.4977 8.191116 6.532204 
1 1 1   -8    8    9 o   88.654   3.1901  102.894   7.3859  106.194   11.091  100.265   9.9004   89.800   4.7463   87.418   4.3367 2.381950 6.429146 
1 1 1   -8    8   10 o   30.294   5.6847   12.479   4.3322   10.268   6.5229   14.224   5.7948   27.643   8.3398   32.164   7.0897 -4.521257 10.94603 
1 1 1   -8    8   11 o  119.546   3.1602  187.180   9.8660  184.174   14.389  189.848   13.554  118.372   4.6545  120.237   4.3166 -1.864822 6.348002 
1 1 1   -8    8   12 o   64.476   4.2937   54.855   7.1885   54.253   14.622   55.047   8.2550   62.980   9.1584   64.481   4.9398 -1.500710 10.40565 
1 1 1   -8    8   13 o  120.612   3.2078  190.658   10.104  183.487   14.647  197.169   13.956  118.062   4.7505  122.462   4.3638 -4.399834 6.450642 
1 1 1   -8    8   14 o  101.534   3.2478  135.163   8.6118  127.009   12.662  142.181   11.747   98.036   4.9618  103.973   4.3264 -5.936928 6.583035 
1 1 1   -8    8   15 o   82.985   3.4461   90.365   7.4683   82.285   11.084   97.082   10.107   78.723   5.4247   85.745   4.5295 -7.021065 7.067106 
1 1 1   -8    8   16 o  118.842   3.3654  185.378   10.445  166.884   14.841  203.528   14.702  112.392   5.0563  124.262   4.5306 -11.87000 6.789087 
1 1 1   -8    8   17 o   62.712   6.5151   53.037   10.514   48.820   18.503   55.049   12.778   57.792   12.614   63.450   7.8810 -5.658039 14.87347 
1 1 1   -8    8   19 o   21.296   6.9443   5.9654   4.4361   0.0000   0.0000   5.9654   4.4361  ?   ?    21.296   6.9443 0.000000 6.944318 
1 1 1   -8    8   20 o   62.413   3.4442   51.590   5.5920   27.497   9.7884   63.263   6.8133   43.614   8.8953   69.033   3.7938 -25.41930 9.670560 
1 1 1   -8    8   21 o   40.106   4.1634   21.675   4.2972   6.6613   8.0557   27.647   5.0804   24.072   9.1977   45.285   4.3494 -21.21326 10.17418 
1 1 1   -8    8   22 o   63.546   3.3627   53.790   5.5606   41.177   9.7493   59.871   6.7697   53.735   7.1230   66.829   3.8958 -13.09416 8.118789 
1 1 1   -8    8   23 o   31.556   4.5969   13.767   3.6770   10.791   7.2782   14.788   4.2607   26.816   8.9023   32.489   5.1969 -5.672604 10.30818 
1 1 1   -8    8   24 o   43.094   3.8380   25.280   4.2741   17.442   7.0845   29.765   5.3593   33.390   8.1872   46.461   4.4722 -13.07070 9.329088 
1 1 1   -8    8   25 o   23.436   5.3633   8.0378   3.2115   5.0274   5.3310   9.7528   4.0236   19.644   7.4878   25.518   6.1171 -5.874407 9.668856 
1 1 1   -8    8   26 o   33.811   4.4577   16.166   3.8401   7.3559   5.4273   24.999   5.4343   21.794   7.6753   41.693   5.0970 -19.89976 9.213577 
1 1 1   -8    8   27 o   29.868   5.0861   13.152   3.8250   2.2791   5.0748   27.454   5.8203   16.377   6.9149   43.198   5.2684 -26.82137 8.693184 
1 1 1   -8    8   28 o   20.358   6.1125   6.5585   3.5103  -0.9125   4.8355   14.882   5.1039   13.679   6.2139   30.409   6.6152 -16.72997 9.075983 
1 1 1   -8    9    1 o  157.104   3.2830  322.782   13.469  312.635   18.643  333.863   19.482  154.497   4.6205  159.651   4.6727 -5.153427 6.571434 
1 1 1   -8    9    2 o  143.323   3.2118  268.644   12.022  267.216   17.045  270.057   16.958  142.827   4.5697  143.589   4.5222 -0.7621613 6.429042 
1 1 1   -8    9    3 f   53.171   3.9663   37.215   5.4679   38.125   7.9294   36.390   7.5501   53.586   5.7564   52.361   5.6086 1.224728 8.036990 
1 1 1   -8    9    4 o  214.433   3.6363  601.824   20.363  578.201   28.039  628.189   29.622  209.941   5.1142  218.814   5.1837 -8.873154 7.281857 
1 1 1   -8    9    5 o  143.264   3.2101  268.548   12.010  262.389   16.961  274.742   17.009  141.461   4.5910  144.765   4.4991 -3.303497 6.428007 
1 1 1   -8    9    6 o   77.730   3.3831   79.095   6.8675   72.582   9.8502   85.255   9.5797   74.167   5.1168   80.488   4.5764 -6.320206 6.864790 
1 1 1   -8    9    7 o   82.147   3.3074   88.354   7.0954   82.840   10.310   93.316   9.7801   79.250   5.0071   84.213   4.4630 -4.963272 6.707417 
1 1 1   -8    9    8 f   37.917   4.9413   19.211   4.7767   18.123   7.7424   19.880   6.0695   36.206   8.3577   38.329   6.2813 -2.122284 10.45496 
1 1 1   -8    9    9 o  146.958   3.2248  282.870   12.376  281.183   17.827  284.440   17.195  146.274   4.6668  147.157   4.4743 -0.8827362 6.465190 
1 1 1   -8    9   10 o   16.094   6.4259   1.7343   4.0751   1.4361   6.4315   1.9343   5.2674   19.115   7.9061   17.988   7.2619 1.127220 10.73511 
1 1 1   -8    9   11 o  128.893   3.2325  217.719   10.881  203.599   15.382  231.860   15.393  124.384   4.7354  132.799   4.4385 -8.414864 6.490286 
1 1 1   -8    9   12 o  101.735   4.9639  136.385   13.188  136.385   13.188   0.0000   0.0000  101.735   4.9639  ?   ?  0.000000 4.963873 
1 1 1   -8    9   13 o  114.322   3.3474  171.417   9.9939  175.230   14.969  168.351   13.424  115.279   4.9723  113.084   4.5455 2.195000 6.736825 
1 1 1   -8    9   16 o   26.415   5.3869   9.5777   3.5901   8.3534   8.8775   9.8170   3.9254   26.794   9.7689   26.680   5.7992 0.1137562 11.36060 
1 1 1   -8    9   17 o   43.817   4.0424   25.528   4.5735   34.774   10.046   23.111   5.1366   50.104   7.9428   41.508   4.8289 8.596298 9.295465 
1 1 1   -8    9   18 o   68.010   3.3995   60.910   6.0378   52.288   10.817   64.812   7.2769   61.903   6.8033   69.932   4.0012 -8.029068 7.892683 
1 1 1   -8    9   19 o   46.936   3.9010   29.363   4.7383   21.937   9.4777   31.838   5.4710   38.700   9.4579   48.772   4.3408 -10.07185 10.40643 
1 1 1   -8    9   20 o   41.948   4.0123   23.631   4.3418   19.845   8.4537   24.987   5.0601   36.571   8.9291   42.970   4.5798 -6.399490 10.03511 
1 1 1   -8    9   21 o   17.087   5.8154   3.7786   3.1049   10.285   7.9878   2.6206   3.3699   26.885   9.3209   15.767   5.9669 11.11773 11.06719 
1 1 1   -8    9   22 o   40.384   4.3603   22.268   4.5256  -0.0990   7.8147   33.554   5.5512   18.759   8.2494   49.675   4.3222 -30.91667 9.313094 
1 1 1   -8    9   23 o   18.890   5.9893   5.0590   3.3159  -4.1132   6.7111   8.0213   3.8139   15.151   7.0401   23.346   6.1644 -8.195406 9.357511 
1 1 1   -8    9   24 o   41.115   3.7220   23.101   3.9531   10.646   5.7786   34.056   5.4197   25.955   7.8538   49.684   4.2168 -23.72947 8.914257 
1 1 1   -8    9   25 o   18.691   5.7755   5.1544   3.1041  -1.6392   4.7028   10.399   4.1320   13.412   6.1063   26.176   6.1491 -12.76350 8.665940 
1 1 1   -8    9   26 o   11.926   5.2586  -0.1994   3.1948  -5.6326   4.4866   5.3897   4.5505   10.858   5.2434   19.070   6.9878 -8.211967 8.736279 
1 1 1   -8    9   27 o   25.798   5.7679   10.323   3.7884   3.6382   5.1606   18.137   5.5789   17.380   7.1235   33.700   6.5751 -16.32088 9.694149 
1 1 1   -8   10    1 o  133.987   3.2090  234.879   11.228  239.267   16.010  230.631   15.752  135.100   4.5378  132.638   4.5475 2.461563 6.424255 
1 1 1   -8   10    2 o   10.093   4.9178  -7.6138   4.1876 -18.3856   5.9676   2.8357   5.8777   10.032   5.0469   19.633   7.7556 -9.601496 9.253088 
1 1 1   -8   10    3 o  142.557   3.2368  265.967   12.050  279.162   17.596  254.313   16.537  145.880   4.6188  139.246   4.5475 6.634064 6.481761 
1 1 1   -8   10    4 o  152.129   4.6132  303.699   18.328   0.0000   0.0000  303.699   18.328  ?   ?   152.129   4.6132 0.000000 4.613199 
1 1 1   -8   10    5 o  162.400   3.3136  345.337   14.053  346.155   20.199  344.570   19.565  162.351   4.7640  162.006   4.6245 0.3454132 6.639396 
1 1 1   -8   10    6 o   90.289   3.3111  106.769   7.8074  118.546   11.824   97.666   10.396   94.864   4.7883   86.106   4.6402 8.757355 6.667758 
1 1 1   -8   10    7 o  107.230   3.2487  150.608   9.0975  145.403   13.132  155.412   12.616  105.170   4.7811  108.780   4.4408 -3.609489 6.525362 
1 1 1   -8   10    8 o   40.191   4.8059   21.541   4.9443   16.063   7.3193   26.139   6.7054   34.045   8.3061   44.108   5.9751 -10.06278 10.23194 
1 1 1   -8   10    9 o   58.964   3.9623   45.840   6.0658   49.108   9.0454   43.170   8.1769   60.721   5.7737   56.938   5.5705 3.782639 8.022847 
1 1 1   -8   10   12 o   90.114   4.9356  107.402   11.571   95.602   17.001  117.585   15.794   84.183   7.8227   93.879   6.4816 -9.695816 10.15900 
1 1 1   -8   10   13 o   56.017   4.7039   41.654   6.8176   37.903   13.353   42.976   7.9289   51.900   10.216   56.758   5.4149 -4.858158 11.56223 
1 1 1   -8   10   14 o   77.786   3.7351   79.540   7.5876   78.117   11.494   80.640   10.101   76.519   5.7947   77.964   4.9874 -1.444946 7.645457 
1 1 1   -8   10   15 o  127.698   3.4873  214.361   11.630  199.555   16.741  228.171   16.168  122.699   5.2245  131.384   4.7120 -8.685486 7.035485 
1 1 1   -8   10   16 o  191.159   3.5199  480.848   17.572  476.762   26.881  483.897   23.220  189.338   5.4364  191.216   4.6500 -1.878250 7.153796 
1 1 1   -8   10   17 o   27.159   5.7599   10.224   3.9587   0.7113   8.8484   12.605   4.4264   21.163   9.0404   30.212   5.8213 -9.048660 10.75250 
1 1 1   -8   10   18 o   85.978   3.2767   97.487   7.3572  100.595   13.341   96.128   8.8195   86.174   5.9649   85.182   3.9646 0.9920731 7.162286 
1 1 1   -8   10   19 o   48.829   3.7845   31.857   4.7882   40.837   10.049   29.219   5.4462   53.782   7.3465   46.517   4.5411 7.265179 8.636744 
1 1 1   -8   10   20 o   46.446   3.7297   28.931   4.4858   34.086   9.8098   27.568   5.0440   48.319   8.0580   45.125   4.3335 3.193432 9.149318 
1 1 1   -8   10   21 o   31.481   4.7624   13.737   3.7930   4.6762   7.7824   16.560   4.3438   21.828   8.8217   34.543   4.9574 -12.71524 10.11918 
1 1 1   -8   10   22 o   43.225   4.0233   25.493   4.4895   21.038   7.8941   27.623   5.4581   36.709   8.4143   44.640   4.7551 -7.930515 9.664985 
1 1 1   -8   10   23 o   16.151   5.6020   3.4872   2.8856   9.3988   5.5704   1.3191   3.3735   24.561   7.7603   13.938   5.7416 10.62262 9.653380 
1 1 1   -8   10   24 o   11.425   4.9334   0.1037   2.6888  -6.2592   4.7266   3.1479   3.2693   11.114   5.3706   15.854   5.9024 -4.739412 7.980068 
1 1 1   -8   10   25 o   10.503   4.8608  -1.9405   3.1518  -3.3075   4.4402  -0.5522   4.4748   11.902   5.5938   13.624   6.1017 -1.722225 8.277754 
1 1 1   -8   10   26 o   15.319   5.9776   2.8954   3.4547  -1.5338   5.1337   6.5616   4.6706   13.674   6.2834   20.153   7.1177 -6.478385 9.494363 
1 1 1   -8   11    1 o   35.492   5.3503   16.928   4.8050   18.958   7.0747   15.191   6.5467   37.190   7.5423   33.213   7.6980 3.976902 10.77711 
1 1 1   -8   11    2 o   24.922   6.7592   8.4766   4.5104   10.512   6.7520   6.8368   6.0611   28.010   8.4927   23.683   8.1245 4.327108 11.75298 
1 1 1   -8   11    3 o   26.199   6.7214   9.4161   4.6213   6.2534   6.6049   12.449   6.4682   23.507   8.4468   30.093   8.0662 -6.586266 11.67956 
1 1 1   -8   11    4 o  218.765   5.5246  630.424   31.562  605.154   44.149  656.840   45.140  213.352   7.9238  222.350   7.7737 -8.998825 11.10026 
1 1 1   -8   11    8 o   82.290   3.5814   88.833   7.6966   75.194   10.802  102.896   10.969   75.272   5.5339   88.280   4.7756 -13.00771 7.309625 
1 1 1   -8   11    9 o   14.940   6.4208  -0.2692   4.5123   1.5178   6.7996  -1.6754   6.0319   19.601   8.1200   16.353   7.2172 3.248131 10.86384 
1 1 1   -8   11   10 o   62.064   3.9817   50.823   6.4196   42.218   9.5151   58.012   8.6973   55.995   6.6359   66.122   5.0754 -10.12674 8.354336 
1 1 1   -8   11   11 o   71.464   3.8010   67.286   7.0683   69.797   10.890   65.458   9.2915   72.367   5.8114   70.233   5.1006 2.133720 7.732271 
1 1 1   -8   11   12 o   95.634   3.5483  120.111   8.8618  109.467   13.083  129.135   12.046   90.761   5.5462   98.955   4.6614 -8.194351 7.244953 
1 1 1   -8   11   13 o   61.958   5.2501   51.174   8.4150   65.386   18.933   47.675   9.3939   67.979   11.043   59.563   6.1264 8.415886 12.62897 
1 1 1   -8   11   14 o   62.963   4.4605   52.617   7.2869   55.184   11.551   50.920   9.3912   63.737   7.0583   61.558   5.9146 2.179188 9.208804 
1 1 1   -8   11   15 o  125.437   3.2221  206.842   10.555  183.884   16.570  222.520   13.693  117.560   5.3971  129.855   4.0377 -12.29501 6.740328 
1 1 1   -8   11   16 o   67.132   3.5047   59.562   6.1230   48.705   11.057   64.364   7.3535   59.486   7.2686   69.652   4.0602 -10.16626 8.325763 
1 1 1   -8   11   17 o   16.580   5.9946   3.1564   3.3328   18.031   9.2144   0.9176   3.5748   35.017   9.7280   14.276   5.8986 20.74099 11.37661 
1 1 1   -8   11   18 o   31.849   5.0911   13.977   4.0919   12.824   8.9825   14.279   4.5965   29.746   9.8905   31.998   5.7101 -2.251419 11.42047 
1 1 1   -8   11   19 o   81.718   3.3347   88.679   7.1165   70.136   11.802   99.273   8.9206   70.833   6.4508   86.164   3.9643 -15.33111 7.571606 
1 1 1   -8   11   20 o   27.934   5.2956   11.017   3.7217  -3.9025   7.5024   15.886   4.2863   16.452   7.5732   33.795   5.0082 -17.34313 9.079369 
1 1 1   -8   11   21 o   38.425   4.3905   20.348   4.3267   8.6014   7.6330   25.910   5.2520   24.470   9.0368   43.240   4.7280 -18.76990 10.19889 
1 1 1   -8   11   22 o   28.500   8.4701   13.173   6.7657   13.173   6.7657   0.0000   0.0000   28.500   8.4701  ?   ?  0.000000 8.470078 
1 1 1   -8   11   23 o   31.001   4.7135   13.705   3.6959   11.518   5.7406   15.253   4.8301   26.632   7.7718   31.952   6.0090 -5.320030 9.823923 
1 1 1   -8   11   24 o   21.785   6.0096   7.3217   3.5301   1.7454   5.1228   12.364   4.8714   16.108   6.8798   27.907   6.7565 -11.79875 9.642686 
1 1 1   -8   11   25 o   11.799   5.2713  -0.4700   3.3181  -5.2994   4.8251   3.8624   4.5701   11.407   5.4904   17.187   6.8231 -5.780726 8.757765 
1 1 1   -8   11   26 o   19.114   6.2532   5.8465   3.5960   5.2174   5.1438   6.4478   5.0291   18.590   7.2827   19.814   7.3316 -1.224598 10.33397 
1 1 1   -8   12    3 o   46.250   4.8525   28.442   5.7737   24.468   8.3335   32.111   8.0067   42.235   7.8442   48.866   6.4303 -6.630241 10.14300 
1 1 1   -8   12    4 o  103.200   3.3760  139.593   9.0987  136.279   13.071  142.708   12.674  101.753   4.9187  104.169   4.6587 -2.415253 6.774790 
1 1 1   -8   12    5 o  126.693   3.3219  210.401   10.991  202.613   15.561  218.154   15.526  124.066   4.8028  128.776   4.6167 -4.709595 6.661890 
1 1 1   -8   12    6 o   73.450   3.6668   70.795   7.0335   71.778   10.239   69.916   9.6787   73.562   5.3666   72.644   5.1348 0.9170456 7.427443 
1 1 1   -8   12    7 o   35.188   5.8595   16.803   5.1952   12.017   7.6919   20.818   7.0448   29.757   9.0739   38.958   7.1891 -9.200890 11.57672 
1 1 1   -8   12    8 o  119.784   3.4584  188.262   10.818  170.460   15.298  206.070   15.301  113.645   5.1547  125.069   4.6845 -11.42427 6.965325 
1 1 1   -8   12    9 o  139.586   3.4864  255.737   12.709  236.502   18.032  274.723   17.915  133.825   5.1597  144.356   4.7521 -10.53177 7.014629 
1 1 1   -8   12   10 o   68.225   3.9911   61.420   7.0799   67.017   10.774   57.166   9.3929   70.859   5.8750   65.489   5.5441 5.369965 8.077922 
1 1 1   -8   12   11 o   92.648   3.5842  112.783   8.6721  114.705   13.220  111.331   11.489   92.896   5.4737   91.699   4.8146 1.197266 7.289836 
1 1 1   -8   12   12 o   88.524   3.7802  103.123   8.7392  105.544   13.373  101.319   11.545   88.918   5.7907   87.332   5.0842 1.585503 7.705963 
1 1 1   -8   12   13 o   26.777   9.9529   8.1108   9.2889   8.1108   9.2889   0.0000   0.0000   26.777   9.9529  ?   ?  0.000000 9.952942 
1 1 1   -8   12   14 o   52.029   5.0163   36.279   6.7315   34.296   10.412   37.702   8.8232   49.479   8.3556   52.582   6.5687 -3.102257 10.62847 
1 1 1   -8   12   15 o   33.464   4.9557   15.217   4.1999   2.6039   8.9272   18.802   4.7595   22.336   9.2826   37.250   5.0205 -14.91450 10.55329 
1 1 1   -8   12   16 o   79.481   3.4815   83.505   7.2264   53.527   11.508  103.024   9.2856   62.044   7.2382   88.099   4.0360 -26.05498 8.287346 
1 1 1   -8   12   17 o   18.341   6.3732   4.2612   3.7355  -4.3424   8.5755   6.2760   4.1498   17.830   8.1664   21.305   6.6936 -3.475393 10.55909 
1 1 1   -8   12   18 o   52.390   3.7942   36.833   5.1560   38.796   10.708   36.241   5.8828   51.364   8.2630   51.728   4.3965 -0.3641052 9.359818 
1 1 1   -8   12   19 o   19.109   5.9729   5.1124   3.3091   3.1727   7.7016   5.5515   3.6645   20.646   8.6047   19.881   6.2956 0.7651825 10.66181 
1 1 1   -8   12   20 o   16.408   5.8684   3.4173   3.1845  -2.4444   7.5563   4.6832   3.5115   16.959   7.7285   18.420   6.1848 -1.461336 9.898561 
1 1 1   -8   12   21 o   38.405   7.3426   22.638   7.0959   22.638   7.0959   0.0000   0.0000   38.405   7.3426  ?   ?  0.000000 7.342611 
1 1 1   -8   12   22 o   27.146   5.1714   10.751   3.5323   4.7578   5.3665   15.333   4.6920   19.164   7.4577   32.146   5.8026 -12.98222 9.449236 
1 1 1   -8   12   23 o   16.249   5.9542   3.5615   3.3039  -0.7260   5.0996   6.6629   4.3373   14.342   6.4608   20.640   6.8732 -6.298132 9.433071 
1 1 1   -8   12   24 o   12.679   5.4619   0.6084   3.2802   3.4018   5.0912  -1.3743   4.2891   17.105   7.0507   12.641   5.7846 4.463613 9.119965 
1 1 1   -8   12   25 o   25.224   6.9685   10.810   4.7425   11.051   6.2326   10.480   7.3092   24.350   8.2394   23.354   8.7995 0.9968510 12.05486 
1 1 1   -8   13    1 o  125.534   3.3516  206.581   10.988  215.535   16.016  198.618   15.103  127.965   4.7925  122.858   4.7072 5.107239 6.717559 
1 1 1   -8   13    2 o  139.600   3.3603  255.509   12.251  247.983   17.334  263.021   17.317  137.231   4.8366  141.366   4.6907 -4.134949 6.737597 
1 1 1   -8   13    3 o   53.887   4.1797   38.389   5.8360   33.329   8.0881   43.885   8.4292   49.761   6.3701   57.354   5.7034 -7.592655 8.550249 
1 1 1   -8   13    4 o   41.865   5.2295   23.473   5.5928   24.980   8.1189   22.112   7.7153   42.678   7.5613   40.074   7.6513 2.603924 10.75715 
1 1 1   -8   13    5 f   38.884   5.4402   20.350   5.3730   21.071   7.7954   19.697   7.4160   39.018   7.9208   37.726   7.7853 1.291786 11.10637 
1 1 1   -8   13    6 o   82.919   3.6717   90.282   7.9509   78.704   11.224  101.945   11.265   76.935   5.6252   87.781   4.9340 -10.84663 7.482486 
1 1 1   -8   13    7 o   68.497   4.0815   61.922   7.2680   55.081   10.849   67.492   9.7896   64.032   6.5814   71.273   5.2974 -7.240379 8.448504 
1 1 1   -8   13    8 o   52.019   4.8268   36.005   6.4825   26.732   9.6537   43.620   8.7483   43.777   8.7501   57.043   5.9606 -13.26592 10.58737 
1 1 1   -8   13    9 o  137.454   3.5588  248.220   12.775  245.226   18.694  250.844   17.499  136.133   5.2582  137.816   4.8619 -1.682465 7.161521 
1 1 1   -8   13   10 o   32.018   7.4008   14.301   6.0642   8.4678   9.3803   18.489   7.9487   27.225   10.024   36.242   8.5386 -9.016302 13.16781 
1 1 1   -8   13   11 o   65.059   4.4170   56.159   7.4601   53.691   11.089   58.200   10.083   62.906   6.8615   65.825   5.9290 -2.919571 9.068256 
1 1 1   -8   13   12 o  104.122   3.7158  142.847   10.104  133.071   14.968  151.031   13.695   99.710   5.7730  106.705   4.9146 -6.995415 7.581589 
1 1 1   -8   13   13 o   91.789   3.9595  111.322   9.4914  117.487   14.587  106.796   12.499   93.405   6.0118   89.307   5.3845 4.097900 8.070556 
1 1 1   -8   13   14 o   41.598   4.7399   23.326   5.0573   19.813   13.401   23.909   5.4611   36.696   12.075   42.027   5.0788 -5.330353 13.09953 
1 1 1   -8   13   15 o   86.885   3.3674   99.811   7.6408   99.357   13.666  100.017   9.2159   85.251   6.1801   86.728   4.0690 -1.477341 7.399374 
1 1 1   -8   13   16 o   53.168   3.8800   37.875   5.3502   43.687   10.847   36.007   6.1503   55.180   7.7402   51.562   4.6163 3.617611 9.012295 
1 1 1   -8   13   17 o   33.683   4.9885   15.716   4.2554   20.803   9.2619   14.355   4.7910   36.532   9.5873   31.776   5.9931 4.755674 11.30636 
1 1 1   -8   13   18 o   74.958   3.3842   75.034   6.6248   69.129   11.324   78.107   8.1686   69.870   6.2728   75.964   4.1331 -6.093689 7.512016 
1 1 1   -8   13   19 o   19.111   6.0883   5.2055   3.4232  -3.5896   7.2324   7.7446   3.8861   15.992   7.3879   22.879   6.3028 -6.886629 9.711113 
1 1 1   -8   13   20 o   32.838   4.4825   15.128   3.7437   13.264   6.4299   16.084   4.6046   28.628   8.1879   33.337   5.4794 -4.709629 9.852150 
1 1 1   -8   13   21 o   10.718   4.8976  -1.4953   3.0604  -2.9869   5.2157  -0.7121   3.7794   13.339   6.2008   12.599   5.6273 0.7403002 8.373611 
1 1 1   -8   13   22 o   25.450   5.5400   9.7798   3.5775   1.5885   4.9549   18.700   5.1708   15.770   6.7515   35.220   5.8255 -19.45008 8.917312 
1 1 1   -8   13   24 o   20.929   6.6775   7.3183   4.1167  -0.8003   5.6350   16.611   6.0288   14.460   6.6219   30.810   7.5515 -16.34956 10.04361 
1 1 1   -8   14    1 o   55.014   4.5129   40.102   6.4266   35.543   9.2668   44.325   8.9202   51.197   7.1240   57.547   6.0248 -6.350613 9.330046 
1 1 1   -8   14    2 o   16.380   6.8490   0.7319   4.9020  -2.0767   7.3298   3.0048   6.5936   17.949   7.9369   20.490   8.1761 -2.541239 11.39491 
1 1 1   -8   14    3 o   94.668   3.6500  117.678   9.0238  120.045   13.243  115.626   12.329   95.166   5.3504   93.464   5.0700 1.701775 7.371032 
1 1 1   -8   14    4 o  102.071   3.5931  136.801   9.5778  167.138   14.822  115.053   12.550  112.519   5.0442   93.190   5.1772 19.32947 7.228193 
1 1 1   -8   14    5 o  204.088   3.7974  547.410   20.239  526.753   28.538  568.313   28.708  199.505   5.4775  207.313   5.3024 -7.808029 7.623574 
1 1 1   -8   14    6 o  113.880   3.5889  170.366   10.673  160.237   15.441  179.634   14.770  110.032   5.3736  116.647   4.8486 -6.615273 7.237694 
1 1 1   -8   14    7 o   70.612   4.1742   65.894   7.6633   69.245   11.659   63.345   10.168   71.863   6.2752   68.870   5.7050 2.993073 8.480906 
1 1 1   -8   14    8 o   17.820   7.4047   1.2007   5.6795   5.4290   8.8650  -1.7430   7.3969   24.504   9.5715   18.150   8.0020 6.354334 12.47581 
1 1 1   -8   14    9 o  111.113   3.7879  162.590   10.992  178.207   16.711  150.682   14.592  115.773   5.5272  106.553   5.2441 9.220345 7.619032 
1 1 1   -8   14   10 o   34.553   7.2373   16.679   6.3215   15.430   10.099   17.484   8.1057   33.173   10.445   35.044   8.8537 -1.871494 13.69289 
1 1 1   -8   14   11 o   89.185   4.1138  105.147   9.5813   87.643   14.346  119.239   12.873   80.270   6.9112   94.479   5.2378 -14.20963 8.671762 
1 1 1   -8   14   12 o   41.424   6.0258   23.521   6.3276   33.824   10.296   17.269   8.0210   48.910   8.3613   34.602   8.8431 14.30777 12.17015 
1 1 1   -8   14   13 o   33.559   8.8912   16.430   7.9169   0.0000   0.0000   16.430   7.9169  ?   ?    33.559   8.8912 0.000000 8.891211 
1 1 1   -8   14   14 o   77.320   4.1931   79.996   8.4352   0.0000   0.0000   79.996   8.4352  ?   ?    77.320   4.1931 0.000000 4.193136 
1 1 1   -8   14   15 o   49.959   4.0990   33.627   5.3009   17.625   10.200   39.549   6.2047   33.609   10.483   54.069   4.4331 -20.46050 11.38206 
1 1 1   -8   14   16 o   22.807   6.3029   7.5112   3.8791   4.2632   8.4925   8.3675   4.3606   22.115   9.1100   23.978   6.7031 -1.862209 11.31036 
1 1 1   -8   14   17 o   19.187   6.1765   5.1652   3.5161 -11.5616   7.8830   9.3195   3.9286   13.958   6.7894   25.296   6.0317 -11.33814 9.081728 
1 1 1   -8   14   18 o   42.251   4.1783   24.568   4.5499   8.7759   8.3143   31.318   5.4361   24.516   9.3497   47.607   4.4230 -23.09016 10.34313 
1 1 1   -8   14   19 o   56.848   4.5868   45.162   6.7517   0.0000   0.0000   45.162   6.7517  ?   ?    56.848   4.5868 0.000000 4.586834 
1 1 1   -8   14   21 o   21.865   8.0373   7.8274   6.0268   0.0000   0.0000   7.8274   6.0268  ?   ?    21.865   8.0373 0.000000 8.037285 
1 1 1   -8   14   22 o   17.442   6.1323   4.6121   3.4632   1.2384   5.0360   7.6392   4.7703   15.256   6.6677   21.295   7.2084 -6.038561 9.819332 
1 1 1   -8   14   23 o   9.6289   4.5955  -3.2835   3.2252  -2.6913   4.7395  -3.7942   4.4015   12.341   5.7935   11.316   5.3917 1.025493 7.914191 
1 1 1   -8   15    1 o   54.001   4.7371   38.748   6.6130   37.755   9.6554   39.625   9.0759   52.707   7.2032   54.197   6.5449 -1.489952 9.732508 
1 1 1   -8   15    2 o   33.033   6.8844   15.076   5.7464   8.2042   8.2711   21.488   7.9894   26.353   9.4542   39.312   8.0530 -12.95877 12.41904 
1 1 1   -8   15    3 o   50.501   4.9400   33.999   6.4316   28.291   9.3888   39.046   8.8284   45.170   8.2636   53.800   6.4097 -8.629719 10.45808 
1 1 1   -8   15    4 f  156.912   5.0269  325.552   20.599   0.0000   0.0000  325.552   20.599  ?   ?   156.912   5.0269 0.000000 5.026920 
1 1 1   -8   15    5 o   32.271   7.2065   14.496   5.9200   11.083   9.0035   17.096   7.8574   29.194   9.9029   34.831   8.6717 -5.636305 13.16309 
1 1 1   -8   15    6 o   87.706   3.9094  101.320   8.9544  100.099   13.316  102.329   12.099   86.500   5.9303   87.669   5.3094 -1.169533 7.959832 
1 1 1   -8   15    7 o  175.145   3.7527  404.067   17.165  416.374   25.523  393.905   23.193  176.897   5.5248  172.266   5.1554 4.631287 7.556551 
1 1 1   -8   15    8 o   14.465   6.6662  -4.2304   5.8366   9.6473   9.6246 -12.3024   7.3403   28.123   10.184   13.506   6.5655 14.61615 12.11699 
1 1 1   -8   15    9 o   33.798   7.5852   16.115   6.5307   4.7596   10.054   24.404   8.5897   24.824   10.029   41.571   8.2035 -16.74634 12.95666 
1 1 1   -8   15   10 o   70.336   4.5583   65.978   8.3279   71.734   13.212   62.183   10.727   72.318   7.0865   67.703   6.1338 4.614983 9.372403 
1 1 1   -8   15   11 o   58.656   5.0363   46.340   7.6398   51.787   12.166   42.793   9.8167   60.779   7.8481   55.611   6.9083 5.168392 10.45549 
1 1 1   -8   15   12 o   50.287   5.6998   34.657   7.3532   37.232   11.386   32.814   9.6310   50.520   8.9579   47.873   7.9846 2.647011 11.99991 
1 1 1   -8   15   13 f   18.456   6.3074   4.4270   3.6527   0.8159   8.6285   5.2155   4.0318   20.413   8.8260   19.768   6.6272 0.6453476 11.03712 
1 1 1   -8   15   14 o   25.406   9.7325   8.2283   9.0344   8.2283   9.0344   0.0000   0.0000   25.406   9.7325  ?   ?  0.000000 9.732529 
1 1 1   -8   15   15 o   56.291   3.8268   42.731   5.5922   28.890   10.133   48.793   6.7060   42.989   9.2964   59.917   4.3146 -16.92796 10.24884 
1 1 1   -8   15   16 o   32.109   5.1660   14.575   4.1849   5.9693   8.0170   17.798   4.9064   22.518   9.0053   35.385   5.4871 -12.86681 10.54528 
1 1 1   -8   15   18 f   52.419   6.1356   40.636   8.2404   0.0000   0.0000   40.636   8.2404  ?   ?    52.419   6.1356 0.000000 6.135647 
1 1 1   -8   15   19 o   27.414   5.2205   11.082   3.6009   4.8822   5.6063   15.436   4.6982   19.198   7.5774   32.054   5.8272 -12.85519 9.558919 
1 1 1   -8   15   20 o   28.237   5.4299   12.028   3.8586   1.9335   5.5145   21.712   5.4010   16.417   7.0771   37.972   5.6160 -21.55474 9.034601 
1 1 1   -8   15   21 o   25.496   7.8998   11.796   5.8028   11.796   5.8028   0.0000   0.0000   25.496   7.8998  ?   ?  0.000000 7.899785 
1 1 1   -8   15   22 o   16.572   6.2488   4.0567   3.6874   6.4534   5.4600   2.0469   4.9999   19.570   7.5484   15.562   6.7236 4.007814 10.10866 
1 1 1   -8   16    1 o   89.507   3.8620  105.449   9.0274  111.283   13.389  100.586   12.224   91.375   5.6382   86.927   5.4115 4.448586 7.815006 
1 1 1   -8   16    2 o  109.628   3.6981  158.136   10.588  154.784   15.404  161.138   14.577  107.835   5.4879  110.298   5.0606 -2.462715 7.464979 
1 1 1   -8   16    3 o   34.537   7.1475   16.596   6.2342   11.640   9.3982   20.490   8.3309   29.769   10.118   38.092   8.5807 -8.322323 13.26629 
1 1 1   -8   16    4 o   55.193   5.1120   40.759   7.2846   27.565   10.771   51.883   9.8897   43.906   9.6560   62.005   6.1902 -18.09853 11.46982 
1 1 1   -8   16    5 o   74.681   4.3286   73.968   8.4059   69.635   12.012   78.127   11.767   71.766   6.4790   76.243   5.9573 -4.476471 8.801535 
1 1 1   -8   16    6 o   26.520   8.1386   9.6854   6.1757   5.8264   9.2026   12.847   8.3300   24.885   9.7433   30.355   9.4748 -5.469587 13.59059 
1 1 1   -8   16    7 o   76.421   4.4874   77.713   8.9164   86.536   13.806   71.400   11.679   79.772   6.6888   72.613   6.2187 7.158760 9.132984 
1 1 1   -8   16    8 f   81.893   4.3254   89.226   9.2177   95.465   14.707   85.190   11.829   83.605   6.7950   79.456   5.7394 4.148560 8.894520 
1 1 1   -8   16    9 o   28.453   8.1335   11.578   6.3464   11.444   10.318   11.660   8.0490   29.391   10.558   28.793   9.3524 0.5975685 14.10455 
1 1 1   -8   16   10 o   22.010   8.1233   5.7621   6.1661   1.9224   10.390   7.8493   7.6608   22.925   9.7948   24.915   9.0762 -1.990322 13.35354 
1 1 1   -8   16   11 o   49.885   5.7344   34.377   7.3348   25.824   11.196   40.808   9.7084   40.691   10.474   53.665   7.1017 -12.97350 12.65455 
1 1 1   -8   16   12 o   12.190   5.4577  -1.2603   3.5776  -5.1629   9.1748  -0.5605   3.8851   17.952   8.3031   13.300   5.8336 4.651770 10.14751 
1 1 1   -8   16   13 o   39.132   4.6781   21.074   4.6860   22.603   10.310   20.676   5.2608   37.341   10.258   38.445   5.3878 -1.103668 11.58655 
1 1 1   -8   16   15 o   15.450   6.4011   1.6157   4.2262   0.0000   0.0000   1.6157   4.2262  ?   ?    15.450   6.4011 0.000000 6.401079 
1 1 1   -8   16   16 f   13.293   5.6319   0.7254   3.3847   0.1763   6.4963   0.9299   3.9654   16.853   7.4612   14.339   6.0866 2.514129 9.628904 
1 1 1   -8   16   17 o   20.135   6.1045   6.1424   3.4886  -0.4923   5.8130   9.8771   4.3613   15.480   6.9419   25.177   6.5652 -9.697689 9.554673 
1 1 1   -8   16   18 o   21.354   5.7394   6.9818   3.2695   3.1096   5.4249   9.1906   4.0971   17.423   7.2381   24.161   6.3938 -6.738531 9.657689 
1 1 1   -8   16   19 o   36.059   4.4693   18.794   4.1185   8.6991   5.4045   32.775   6.3605   22.465   7.6723   46.883   5.2872 -24.41829 9.317621 
1 1 1   -8   16   20 o   16.262   6.0708   3.8436   3.4632   2.5261   5.2223   4.8778   4.6269   16.169   6.9271   17.914   6.9378 -1.745323 9.803984 
1 1 1   -8   16   21 o   18.444   6.3267   5.5783   3.6755   0.5508   5.1578   10.765   5.2391   14.575   6.5373   24.246   7.5052 -9.671638 9.953125 
1 1 1   -8   17    1 o   22.085   8.1555   5.4317   6.2167  -3.5337   9.3242   12.606   8.3411   19.522   8.7707   30.171   9.4915 -10.64923 12.92341 
1 1 1   -8   17    2 o   56.154   5.0613   42.230   7.3424   30.747   10.700   52.448   10.094   46.496   9.1380   62.231   6.2977 -15.73533 11.09793 
1 1 1   -8   17    3 o   58.709   4.8548   46.088   7.3766   33.640   11.488   54.823   9.6226   48.493   9.4106   63.745   5.8454 -15.25247 11.07824 
1 1 1   -8   17    4 f   86.843   4.2403   99.892   9.6167  109.053   14.552   92.789   12.813   89.803   6.2438   82.935   5.9557 6.867516 8.628736 
1 1 1   -8   17    5 o   79.138   4.4409   83.413   9.1409   81.202   13.885   85.104   12.144   76.984   6.9825   79.350   5.9023 -2.366623 9.142907 
1 1 1   -8   17    6 o   50.401   5.7897   34.626   7.4822   31.458   11.717   36.808   9.7226   46.203   10.001   51.300   7.4771 -5.096542 12.48702 
1 1 1   -8   17    7 o   17.769   7.5630   0.6685   6.1524   0.3609   10.143   0.8476   7.7386   21.967   9.5336   19.773   8.4508 2.193993 12.73990 
1 1 1   -8   17    8 o   18.081   7.6536   1.0762   6.2419  -0.8963   10.062   2.3101   7.9581   21.083   9.3123   20.812   8.7163 0.2718964 12.75515 
1 1 1   -8   17    9 o   34.955   7.4717   17.793   6.6139   11.745   10.208   22.168   8.6827   28.853   10.482   38.427   8.8366 -9.573954 13.71003 
1 1 1   -8   17   10 o   51.246   6.0455   36.762   7.9349   40.547   12.572   34.256   10.230   51.324   9.7360   47.969   8.4762 3.355503 12.90870 
1 1 1   -8   17   12 o   29.710   7.4116   13.332   5.7315   0.0000   0.0000   13.332   5.7315  ?   ?    29.710   7.4116 0.000000 7.411593 
1 1 1   -8   17   13 o   57.425   4.0014   44.962   5.9633   35.542   10.636   49.281   7.2017   47.277   8.9419   59.693   4.6566 -12.41611 10.08174 
1 1 1   -8   17   14 o   40.833   4.5614   23.330   4.7810   19.784   8.6876   24.870   5.7261   34.003   9.4456   41.644   5.3918 -7.640995 10.87617 
1 1 1   -8   17   15 o   31.454   5.8323   14.719   4.6144   3.2585   11.888   16.752   5.0069   22.043   9.9034   33.533   5.9347 -11.48985 11.54549 
1 1 1   -8   17   16 o   37.157   4.3311   19.541   4.1240   10.497   6.0987   27.160   5.5978   24.869   8.1439   43.310   5.0437 -18.44064 9.579291 
1 1 1   -8   17   17 o   42.159   4.1129   25.125   4.4705   18.636   6.1731   32.280   6.4828   33.702   7.2305   46.579   5.4314 -12.87690 9.043250 
1 1 1   -8   17   18 o   26.191   5.6215   10.686   3.7300   9.5959   5.2511   11.796   5.2992   23.317   7.5525   25.968   7.4352 -2.651655 10.59820 
1 1 1   -8   17   19 o   25.836   7.8945   12.504   5.8180   12.504   5.8180   0.0000   0.0000   25.836   7.8945  ?   ?  0.000000 7.894471 
1 1 1   -8   18    1 o   39.286   6.4685   21.384   6.4054   24.113   9.4384   19.054   8.7213   40.799   9.0909   36.188   9.2062 4.610985 12.93827 
1 1 1   -8   18    2 o   15.880   7.1157  -2.2049   6.0944  -5.4066   9.4697   0.0587   7.9626   18.653   8.5575   19.638   8.4847 -0.9842186 12.05076 
1 1 1   -8   18    3 o   24.274   8.1675   7.8910   6.1239   2.9593   9.3308   11.623   8.1167   22.742   9.4740   28.746   9.3943 -6.003933 13.34200 
1 1 1   -8   18    4 f   17.980   7.6154   0.9355   6.1859   2.8084   10.032  -0.2134   7.8572   23.165   9.7486   19.230   8.3682 3.935322 12.84760 
1 1 1   -8   18    5 o   34.440   7.9321   17.282   6.9871   23.636   11.568   13.632   8.7669   39.022   10.921   30.449   9.7477 8.573496 14.63846 
1 1 1   -8   18    6 o   39.335   7.5266   22.391   7.4499   20.148   11.946   23.818   9.5301   35.708   11.373   39.644   9.3558 -3.936115 14.72679 
1 1 1   -8   18    9 o   16.468   7.2161  -0.2014   5.9326  -8.8028   9.2594   5.7885   7.7270   16.494   7.8483   22.504   8.8915 -6.010017 11.85974 
1 1 1   -8   18   10 o   17.507   6.2875   3.9112   3.6591  -4.6292   8.7764   5.7081   4.0257   17.376   8.0664   20.103   6.6183 -2.726196 10.43397 
1 1 1   -8   18   11 o   35.524   5.0606   17.811   4.5621   26.077   9.5552   15.371   5.1921   39.957   9.3269   32.267   6.3876 7.689362 11.30450 
1 1 1   -8   18   12 o   53.432   4.1480   39.358   5.7427   22.765   9.5406   48.786   7.1914   36.185   9.8375   59.089   4.6991 -22.90398 10.90217 
1 1 1   -8   18   13 o   13.396   5.7649   0.4773   3.6463 -13.0654   6.5824   6.4728   4.3797   11.576   5.7410   20.682   6.9074 -9.105165 8.981759 
1 1 1   -8   18   14 o   46.006   4.2272   29.716   5.0221   11.450   7.2882   46.231   6.9299   25.554   8.9009   57.003   4.6970 -31.44968 10.06414 
1 1 1   -8   18   15 o   17.450   6.5689   4.2224   4.0714   0.0854   8.1498   5.5983   4.6999   17.639   8.0338   19.278   7.0959 -1.639044 10.71890 
1 1 1   -8   18   16 o   22.526   7.9349   8.9547   5.8009   8.9547   5.8009   0.0000   0.0000   22.526   7.9349  ?   ?  0.000000 7.934893 
1 1 1   -8   18   17 o   37.646   6.5744   23.249   6.2283   23.249   6.2283   0.0000   0.0000   37.646   6.5744  ?   ?  0.000000 6.574353 
1 1 1   -8   18   18 o   19.105   6.2322   6.0782   3.5728   4.7188   5.1467   7.3425   4.9636   17.667   7.1621   20.282   7.3184 -2.615051 10.23983 
1 1 1   -8   19    1 o   40.203   6.7248   22.850   6.8110   10.080   9.8343   34.622   9.4420   27.648   10.248   49.215   7.5905 -21.56684 12.75296 
1 1 1   -8   19    2 o   39.689   7.0938   22.556   7.0828   16.788   10.899   26.772   9.3188   33.047   10.890   42.465   8.6956 -9.418327 13.93592 
1 1 1   -8   19    5 o   61.948   5.8753   53.566   9.3912   45.805   16.328   57.403   11.480   51.987   12.231   63.262   7.0697 -11.27570 14.12701 
1 1 1   -8   19    6 o   97.899   4.2690  129.568   10.914  121.092   16.020  136.911   14.910   92.191   6.6996   99.094   5.7867 -6.902763 8.852774 
1 1 1   -8   19    7 o   65.064   4.9049   58.366   8.2730   44.753   12.075   70.410   11.358   53.829   8.9005   70.376   6.2447 -16.54653 10.87265 
1 1 1   -8   19    8 o   17.672   7.3418   2.2651   5.5819   0.2645   8.7975   3.6133   7.2217   19.544   8.6661   20.205   8.3691 -0.6613045 12.04751 
1 1 1   -8   19    9 o   26.470   5.8494   10.302   3.9359   0.5120   8.4048   13.052   4.4545   19.097   8.4690   29.839   5.9253 -10.74276 10.33600 
1 1 1   -8   19   10 o   51.500   4.1572   36.646   5.5436   22.668   9.3943   44.114   6.8666   36.052   9.7452   56.089   4.7320 -20.03670 10.83336 
1 1 1   -8   19   11 o   20.939   6.3345   6.6780   3.7595   1.8598   6.2392   9.4244   4.7106   17.492   7.5341   24.440   7.0138 -6.948118 10.29349 
1 1 1   -8   19   12 o   16.470   6.2844   3.4430   3.7575   4.8812   6.6091   2.7561   4.5676   19.718   8.0693   16.456   6.7184 3.261623 10.50004 
1 1 1   -8   19   13 o   23.562   6.2801   8.7603   3.9345   8.2822   6.3231   9.0623   5.0260   22.285   8.2259   23.361   7.3703 -1.075548 11.04474 
1 1 1   -8   19   14 o   31.109   5.3921   14.651   4.2219   3.8619   5.8203   26.631   6.1333   17.913   7.4742   41.709   5.7867 -23.79557 9.452474 
1 1 1   -8   19   15 f   22.082   7.8463   8.8836   5.6839   8.8836   5.6839   0.0000   0.0000   22.082   7.8463  ?   ?  0.000000 7.846270 
1 1 1   -8   19   16 o   45.545   4.3299   30.383   5.0880   13.915   6.6212   54.130   7.9512   26.292   8.4769   59.565   5.1625 -33.27313 9.925200 
1 1 1   -8   19   17 o   30.384   5.4418   14.594   4.1594   6.5965   5.6549   24.021   6.1394   19.242   7.6052   37.909   6.4312 -18.66736 9.959892 
1 1 1   -8   20    1 f   15.041   6.8109  -2.1992   5.7533   11.371   9.5368  -9.9635   7.2138   27.813   10.127   13.699   6.6233 14.11372 12.10103 
1 1 1   -8   20    2 f   41.745   6.5951   25.114   6.9510   22.730  10.0000   27.343   9.6689   37.506   10.019   41.937   9.0907 -4.431103 13.52885 
1 1 1   -8   20    3 o   60.896   5.0970   51.295   8.0313   52.007   12.006   50.719   10.805   59.038   7.9925   59.006   7.1581 0.3130341E-01 10.72939 
1 1 1   -8   20    4 o   48.699   5.8395   33.662   7.2786   20.362   10.101   48.026   10.497   34.834   10.349   57.167   7.1903 -22.33268 12.60150 
1 1 1   -8   20    5 o   19.707   7.5949   4.6641   5.5239   5.1150   8.6388   4.3522   7.1846   22.215   9.1735   20.685   8.4333 1.530193 12.46084 
1 1 1   -8   20    6 o   12.012   5.8025  -7.3584   5.5059  -6.3004   8.6619  -8.0757   7.1322   16.365   7.7287   13.969   6.7114 2.396297 10.23596 
1 1 1   -8   20    7 o   24.325   7.9915   9.3250   5.8708   13.357   9.1305   6.4835   7.6654   27.888   9.9408   22.134   8.8208 5.754272 13.29008 
1 1 1   -8   20    8 o   52.847   3.9741   38.520   5.4445   28.843   9.1459   43.832   6.7759   41.770   8.6683   55.819   4.6918 -14.04890 9.856622 
1 1 1   -8   20    9 o   41.681   4.3438   24.434   4.6588   19.242   7.3467   27.926   6.0252   33.798   8.3680   43.788   5.3823 -9.990101 9.949467 
1 1 1   -8   20   10 o   51.563   3.9141   37.020   5.2313   21.705   7.4447   51.959   7.3525   35.841   8.1394   60.324   4.7043 -24.48310 9.401080 
1 1 1   -8   20   11 o   47.493   4.1239   31.817   5.0641   13.796   7.0751   50.748   7.2517   27.458   8.7532   59.397   4.7137 -31.93907 9.941756 
1 1 1   -8   20   12 o   43.396   4.3701   27.086   4.8852   15.819   6.8221   38.943   6.9986   29.296   8.4503   50.998   5.3338 -21.70252 9.992849 
1 1 1   -8   20   13 o   19.000   6.5567   5.9161   3.9504   9.7017   6.0493   3.1013   5.2163   22.765   8.0939   16.581   7.0063 6.183918 10.70516 
1 1 1   -8   20   14 o   31.213   5.9441   15.744   4.6683  -3.1185   6.1539   41.313   7.1648   13.599   6.4495   51.637   5.3926 -38.03858 8.406893 
1 1 1   -8   20   15 o   17.395   6.4763   4.9273   3.9361  -2.6645   5.6355   12.158   5.4999   13.156   6.2196   25.245   7.6673 -12.08834 9.872704 
1 1 1   -8   21    1 o   22.763   7.5869   7.7060   5.2843   11.901   7.7754   4.1053   7.2037   27.263   9.2030   20.438   8.4014 6.824898 12.46106 
1 1 1   -8   21    2 o   17.072   7.2266   1.7178   5.5650   1.1721   9.0288   2.0521   7.0670   19.953   8.8166   18.791   8.0544 1.162220 11.94181 
1 1 1   -8   21    3 o   12.826   6.0620  -4.7174   5.3477  -7.2475   8.5318  -3.0802   6.8631   15.764   7.5099   15.589   7.1999 0.1752634 10.40366 
1 1 1   -8   21    4 o   14.003   6.3866  -1.8757   5.1729   2.1995   7.9968  -4.8079   6.7833   19.381   8.4382   14.636   6.8898 4.745051 10.89364 
1 1 1   -8   21    5 o   18.512   7.1295   4.4014   4.8650  -5.3384   6.6975   15.280   7.0784   14.228   6.7422   30.071   8.5875 -15.84298 10.91799 
1 1 1   -8   21    6 o   35.902   5.4391   18.906   4.9399   22.158   7.0515   15.771   6.9224   37.182   7.5203   30.427   8.4242 6.754900 11.29259 
1 1 1   -8   21    7 o   19.274   6.1763   5.6565   3.5190   7.3852   6.3728   4.8982   4.2209   21.669   8.2042   18.437   6.7339 3.232388 10.61385 
1 1 1   -8   21    8 o   13.107   5.5945   0.8007   3.3836  -0.4381   5.6788   1.4826   4.2131   15.093   6.8068   14.798   6.2771 0.2953920 9.259330 
1 1 1   -8   21    9 o   30.400   5.3469   13.915   4.0900   3.9423   5.7799   23.916   5.7883   18.045   7.4817   39.625   5.7624 -21.58074 9.443550 
1 1 1   -8   21   10 o   19.946   6.5909   6.5127   3.9911  -1.8025   5.7738   14.121   5.5231   14.129   6.5530   28.601   7.3535 -14.47276 9.849628 
1 1 1   -8   21   11 f   35.411   5.1133   19.052   4.5916   7.2703   6.0142   35.515   7.1093   20.297   7.8961   47.499   5.8552 -27.20198 9.830103 
1 1 1   -8   21   12 o   30.369   8.1458   17.749   6.5938   17.749   6.5938   0.0000   0.0000   30.369   8.1458  ?   ?  0.000000 8.145808 
1 1 1   -8   21   13 o   23.911   6.3497   9.8111   4.0317  -0.6672   5.5080   21.905   5.9174   13.973   6.4524   35.966   6.5410 -21.99341 9.187881 
1 1 1   -8   22    1 o   24.467   6.9365   9.4448   4.6356   10.188   6.8632   8.8212   6.2863   24.721   8.6359   23.386   8.2578 1.335693 11.94863 
1 1 1   -8   22    2 o   16.363   6.5102   2.9696   4.1691   3.1391   5.9911   2.8104   5.8053   18.077   7.5661   17.676   7.4259 0.4011059 10.60142 
1 1 1   -8   22    3 o   20.167   6.8103   6.2684   4.2579   8.1863   6.0036   4.3274   6.0397   22.446   8.0545   18.928   7.7263 3.518225 11.16112 
1 1 1   -8   22    4 o   12.598   5.6799  -0.8892   3.9506  -1.8117   5.4669   0.1190   5.7153   14.107   6.4830   15.521   6.9274 -1.414470 9.487770 
1 1 1   -8   22    5 o   24.394   6.5928   9.5700   4.2999   6.3232   5.6531   14.027   6.6235   20.242   7.7119   28.050   8.3907 -7.807646 11.39637 
1 1 1   -8   22    6 o   15.470   5.9704   3.0429   3.4173   3.2369   5.0182   2.8752   4.6666   16.925   6.9906   16.332   6.7432 0.5925579 9.712816 
1 1 1   -8   22    7 o   17.054   6.2958   4.2905   3.7043   2.2057   5.6205   5.8914   4.9253   16.412   7.1096   19.235   7.2281 -2.823244 10.13866 
1 1 1   -8   22    8 o   31.157   5.3784   14.967   4.2181   7.8831   5.9373   22.186   5.9937   20.955   7.9225   36.892   6.4562 -15.93787 10.22001 
1 1 1   -8   22    9 o   26.726   8.0954   13.803   6.1373   13.803   6.1373   0.0000   0.0000   26.726   8.0954  ?   ?  0.000000 8.095370 
1 1 1   -8   22   10 o   14.629   6.1240   2.3474   3.9258   0.2286   5.5094   4.5329   5.5953   14.504   6.6057   17.473   7.3126 -2.969002 9.854383 
1 1 1   -8   22   11 o   15.808   6.2190   3.6951   3.7649   9.2233   5.6040  -0.8527   5.0828   21.600   7.7785   13.382   6.1861 8.217818 9.938482 
1 1 1   -8   23    1 o   13.758   5.8868   1.0043   3.7630   5.2141   5.1553  -3.7967   5.5055   18.911   7.3234   13.046   6.1613 5.864766 9.570462 
1 1 1   -8   23    2 o   13.042   5.8222  -0.2593   4.0395  -6.1226   5.6116   6.0467   5.8196   12.150   5.8663   19.780   7.7472 -7.630874 9.717604 
1 1 1   -8   23    3 o   23.415   6.5993   9.0602   4.2088   9.3217   5.8273   8.7750   6.0853   22.836   7.9587   22.206   8.0892 0.6301060 11.34797 
1 1 1   -8   23    4 o   12.863   5.7209   0.0290   3.8621   0.2330   5.1775  -0.2270   5.7988   14.558   6.5385   14.908   6.7847 -0.3494167 9.422575 
1 1 1   -8   23    5 o   14.071   5.8722   1.8881   3.5939  -6.9038   5.3384   9.1758   4.8603   11.291   5.5129   22.668   7.2580 -11.37743 9.114308 
1 1 1   -8   23    6 o   21.312   6.4527   7.7750   3.8999   6.9326   5.9860   8.3963   5.1406   19.724   7.8154   21.349   7.4731 -1.625147 10.81333 
1 1 1   -8   23    7 o   12.785   5.6026   0.6953   3.5767  -1.8068   5.4998   2.5292   4.7084   13.410   6.2778   15.392   6.5855 -1.982495 9.098269 
1 1 1   -8   23    8 o   23.600   6.5868   9.8102   4.2143   8.8052   6.0035   10.787   5.9172   21.034   7.9631   23.073   8.0210 -2.038994 11.30258 
1 1 1   -8   24    1 o   15.983   6.4145   3.4407   4.0835   0.8432   5.6341   6.3152   5.9269   15.163   6.8147   19.304   7.7348 -4.140892 10.30859 
1 1 1   -8   24    2 o   14.802   6.1030   2.5459   3.8158   0.1075   4.9753   6.0290   5.9463   14.002   6.3377   18.905   7.6860 -4.903556 9.961972 
1 1 1   -8   24    3 o   11.300   5.2811  -1.9810   3.8645  -2.9474   5.1692  -0.7564   5.8186   12.514   5.9279   14.263   6.6021 -1.748858 8.872919 
1 1 1   -8   24    4 o   12.210   5.4908  -0.1293   3.6650  -2.9753   5.4599   2.2046   4.9444   12.781   6.0653   15.260   6.6394 -2.478954 8.992789 
1 1 1   -8   24    5 o   12.752   5.6361   0.5942   3.6919   0.0805   5.5660   0.9978   4.9333   14.322   6.5668   14.320   6.4103 0.1996040E-02 9.176888 
1 1 1   -7  -25    1 o   17.984   6.5737   4.7810   4.0237   3.6139   5.5695   6.0551   5.8193   17.700   7.3420   19.928   7.7630 -2.227516 10.68496 
1 1 1   -7  -25    2 o   12.186   5.4358  -0.4479   3.5142  -0.9119   4.9806   0.0121   4.9590   13.931   6.3201   14.499   6.4634 -0.5680685 9.039837 
1 1 1   -7  -25    3 o   21.003   6.8119   7.0806   4.2707   4.4675   5.6715   10.503   6.4906   18.561   7.5206   24.366   8.4046 -5.804554 11.27813 
1 1 1   -7  -25    4 o   17.315   6.5812   4.1006   4.1109   10.671   5.5803  -3.6966   6.0790   24.993   7.7474   13.860   6.5239 11.13318 10.12829 
1 1 1   -7  -25    5 o   15.419   6.3872   2.1746   4.2070   6.2541   5.7230  -2.6218   6.2054   20.251   7.7490   14.521   6.7549 5.730076 10.27983 
1 1 1   -7  -25    6 o   13.922   5.9791   0.8931   3.9081   3.9361   5.3581  -2.5659   5.7127   17.981   7.3014   13.983   6.4966 3.998435 9.773235 
1 1 1   -7  -25    7 o   23.126   8.2733   9.1048   6.3297   0.0000   0.0000   9.1048   6.3297  ?   ?    23.126   8.2733 0.000000 8.273320 
1 1 1   -7  -25    8 o   19.183   6.8043   5.5839   4.2727   1.0982   5.6084   11.788   6.5960   16.029   7.0202   25.816   8.4702 -9.787207 11.00128 
1 1 1   -7  -25   10 o   25.494   6.4050   10.263   4.2589   13.545   5.8522   6.5693   6.2095   28.330   7.7059   20.745   8.0364 7.584232 11.13393 
1 1 1   -7  -25   11 o   17.923   6.5976   4.6083   4.0631   9.1540   5.6817  -0.1495   5.8127   23.291   7.8670   15.436   6.9308 7.854717 10.48452 
1 1 1   -7  -25   12 f   19.597   6.6978   5.9489   4.1189   2.6103   5.5384   10.081   6.1613   17.035   7.2099   24.144   8.1921 -7.109045 10.91300 
1 1 1   -7  -24    1 o   17.636   6.3372   4.4019   3.7177   4.9911   5.3633   3.8569   5.1579   19.151   7.4548   17.965   7.2094 1.185812 10.37062 
1 1 1   -7  -24    2 o   16.844   6.3314   3.6996   3.7796   10.135   5.6291  -1.5833   5.1003   24.779   7.7976   13.902   6.3410 10.87697 10.05042 
1 1 1   -7  -24    3 o   16.333   6.1669   3.3685   3.5944   9.5784   5.6924  -0.7492   4.6354   24.197   7.8653   13.828   6.2003 10.36946 10.01529 
1 1 1   -7  -24    4 o   17.337   6.1212   4.1966   3.4540   8.8144   5.4221   1.0428   4.4809   23.429   7.6792   14.985   6.4180 8.444665 10.00808 
1 1 1   -7  -24    5 o   25.010   6.6057   9.7147   4.3787   14.293   5.8556   3.9076   6.5949   29.801   7.5230   19.243   7.9862 10.55822 10.97159 
1 1 1   -7  -24    6 o   28.833   10.220   15.343   9.6383   15.343   9.6383   0.0000   0.0000   28.833   10.220  ?   ?  0.000000 10.22035 
1 1 1   -7  -24    8 o   17.609   6.4786   4.1712   3.9171   3.8744   5.1570   4.5758   6.0224   18.179   7.2381   19.402   7.7887 -1.222240 10.63269 
1 1 1   -7  -24    9 o   18.419   7.5760   3.5478   5.8623   0.0000   0.0000   3.5478   5.8623  ?   ?    18.419   7.5760 0.000000 7.576041 
1 1 1   -7  -24   10 o   30.814   5.3761   13.922   4.1688   13.026   5.6632   14.981   6.1591   28.372   7.5214   30.300   7.7520 -1.928267 10.80119 
1 1 1   -7  -24   11 o   12.116   5.4608  -1.0399   3.6485  -1.8467   4.9540  -0.0837   5.3935   13.580   6.2152   15.242   6.7708 -1.662251 9.190868 
1 1 1   -7  -24   12 o   22.171   6.5423   7.6510   4.0479   8.1420   5.3555   6.9967   6.1825   22.563   7.6377   21.475   8.0927 1.088192 11.12769 
1 1 1   -7  -24   13 o   18.703   6.5103   5.1527   3.8988   6.6682   5.1178   3.0569   6.0184   20.817   7.4401   17.983   7.5582 2.834045 10.60573 
1 1 1   -7  -24   14 o   19.193   6.4143   5.5624   3.7768   13.008   5.5322  -0.9367   5.1686   28.193   7.4148   14.332   6.4760 13.86066 9.844704 
1 1 1   -7  -24   15 o   10.227   4.8583  -3.5456   3.5202   3.1199   4.8057 -11.2629   5.1710   16.983   6.9076   10.033   4.9945 6.949476 8.524045 
1 1 1   -7  -24   16 o   18.339   6.3738   4.9734   3.7362   8.5588   5.1661   1.0415   5.4100   22.867   7.4958   15.866   6.9232 7.001186 10.20380 
1 1 1   -7  -23    1 o   16.457   5.9444   3.5094   3.2761   5.3102   5.2820   2.3834   4.1765   19.918   7.4852   16.036   6.4691 3.881594 9.893272 
1 1 1   -7  -23    2 o   17.917   5.9969   4.5114   3.3013   3.7814   5.3531   4.9595   4.1937   18.533   7.3758   18.962   6.7394 -0.4292049 9.991140 
1 1 1   -7  -23    3 o   15.192   5.7623   2.6250   3.1474   0.6099   4.8849   4.0553   4.1155   15.399   6.6494   17.850   6.6269 -2.451623 9.387771 
1 1 1   -7  -23    5 o   13.729   5.5903   1.3976   3.1521   7.2494   5.5022  -1.4611   3.8457   22.207   7.7338   12.327   5.5765 9.880531 9.534599 
1 1 1   -7  -23    6 o   17.471   6.4175   3.8808   3.8413   6.1142   5.0922   0.9316   5.8515   20.826   7.4238   16.841   7.2748 3.985270 10.39406 
1 1 1   -7  -23    7 o   19.237   6.4302   5.2555   3.7955   11.778   5.0047  -3.5739   5.8230   27.837   6.9152   14.131   6.5633 13.70644 9.533998 
1 1 1   -7  -23    8 o   11.451   5.2026  -1.5354   3.3910  -0.2219   4.2922  -3.7170   5.5314   13.971   6.1295   13.649   6.3585 0.3222246 8.831808 
1 1 1   -7  -23    9 o   13.802   5.7898   0.9422   3.5204  -0.5581   4.6070   3.0479   5.4578   14.180   6.2802   18.050   7.3538 -3.870600 9.670503 
1 1 1   -7  -23   10 o   16.505   6.0094   3.4532   3.3577   2.0178   4.3685   5.5255   5.2489   15.969   6.5507   20.229   7.4892 -4.260883 9.949855 
1 1 1   -7  -23   11 o   29.300   5.3369   12.371   3.9332   18.804   5.4250   5.2416   5.7108   35.877   6.0022   20.192   7.7373 15.68488 9.792449 
1 1 1   -7  -23   12 o   10.250   4.8593  -3.6399   3.4864  -7.0580   4.4024   2.1092   5.7096   10.337   5.0382   17.458   7.3510 -7.121277 8.911838 
1 1 1   -7  -23   13 f   31.156   7.8444   15.469   6.3784   0.0000   0.0000   15.469   6.3784  ?   ?    31.156   7.8444 0.000000 7.844431 
1 1 1   -7  -23   14 o   10.565   4.9699  -3.1330   3.5185  -0.6755   4.7503  -6.1202   5.2372   14.172   6.3211   12.000   5.7614 2.172762 8.552773 
1 1 1   -7  -23   15 o   21.799   6.0809   7.1939   3.5927   9.2374   4.8115   4.6187   5.4013   24.226   7.1282   19.096   7.4678 5.129665 10.32375 
1 1 1   -7  -23   16 o   23.812   6.0809   8.6408   3.7947   13.987   5.3841   3.3640   5.3491   29.804   7.0312   17.845   7.2762 11.95963 10.11833 
1 1 1   -7  -23   17 o   10.632   4.9392  -2.2375   3.3001   2.5325   4.5140  -7.7138   4.8367   16.268   6.6646   10.673   5.2188 5.595557 8.464769 
1 1 1   -7  -23   18 o   14.697   5.8142   2.2753   3.3080  -0.2849   4.4426   5.4611   4.9559   13.841   6.1468   19.475   7.2638 -5.634134 9.515581 
1 1 1   -7  -22    1 o   60.708   3.5818   49.649   5.6535   57.009   8.5754   43.991   7.5188   64.031   5.1724   56.198   5.1815 7.832920 7.321282 
1 1 1   -7  -22    3 o   47.355   3.8735   30.375   4.7485   29.499   6.9330   31.150   6.5169   45.575   5.9686   47.192   5.3842 -1.617435 8.038260 
1 1 1   -7  -22    4 o   20.860   7.3477   5.9080   4.9741   5.9080   4.9741   0.0000   0.0000   20.860   7.3477  ?   ?  0.000000 7.347699 
1 1 1   -7  -22    5 o   62.689   3.3561   52.613   5.4745   46.625   7.8871   58.180   7.6048   57.966   5.2676   65.310   4.4859 -7.344242 6.918902 
1 1 1   -7  -22    6 o   23.970   5.2583   8.1886   3.2012   10.175   5.1993   6.9758   4.0625   26.113   7.3263   21.950   6.5724 4.162678 9.842316 
1 1 1   -7  -22    7 o   22.245   5.4226   7.0927   3.1216   7.8725   4.8951   6.5582   4.0525   23.219   7.2658   21.364   6.5988 1.855240 9.815043 
1 1 1   -7  -22    8 o   19.251   6.4836   5.0725   3.8591   6.4267   4.5327   1.5045   7.3573   21.305   7.0231   19.142   8.2120 2.162560 10.80561 
1 1 1   -7  -22    9 o   19.810   6.3579   5.5263   3.7278   7.0285   4.4384   1.9289   6.8685   22.042   6.9221   18.914   8.0186 3.127468 10.59303 
1 1 1   -7  -22   10 o   29.719   5.5915   12.613   4.1803   14.150   5.3447   10.189   6.7089   30.957   6.7972   25.967   8.5435 4.990263 10.91759 
1 1 1   -7  -22   11 o   19.339   6.3378   5.2336   3.6933   7.0312   4.6670   2.2215   6.0413   22.027   7.1184   18.214   7.6084 3.812954 10.41924 
1 1 1   -7  -22   12 f   59.845   5.5707   50.367   8.6063   0.0000   0.0000   50.367   8.6063  ?   ?    59.845   5.5707 0.000000 5.570696 
1 1 1   -7  -22   13 f   23.986   6.1879   8.4813   3.9017   11.085   5.1856   5.0839   5.9234   27.033   7.2119   20.412   7.8654 6.620914 10.67126 
1 1 1   -7  -22   14 o   25.223   5.8885   9.3315   3.8083   10.974   5.0960   7.2533   5.7313   26.848   7.1430   22.388   7.8871 4.460497 10.64089 
1 1 1   -7  -22   15 o   31.544   4.9529   14.078   3.9456   17.686   5.3718   9.8496   5.8144   34.773   6.1398   25.206   7.9238 9.567137 10.02418 
1 1 1   -7  -22   16 o   12.864   5.5121   0.3410   3.3079   4.4861   4.3145  -5.5704   5.1524   18.499   6.8003   12.187   5.8140 6.312703 8.946935 
1 1 1   -7  -22   18 o   18.850   5.9144   5.2226   3.2410   5.6882   4.4509   4.6972   4.7287   19.791   6.9523   18.795   7.0786 0.9957199 9.921702 
1 1 1   -7  -22   19 o   30.085   4.9113   13.039   3.7255   16.666   5.1700   9.1207   5.3732   33.257   6.1802   23.833   7.6314 9.423874 9.820023 
1 1 1   -7  -22   20 o   9.2025   4.3963  -3.4797   2.9667  -3.2861   3.8870  -3.7498   4.5915   11.077   5.2146   11.993   5.6524 -0.9161482 7.690364 
1 1 1   -7  -21    1 o   22.012   5.6907   6.8994   3.2953   2.6468   4.7488   10.849   4.5766   17.421   6.9428   27.405   6.4940 -9.984112 9.506511 
1 1 1   -7  -21    2 o   34.656   4.3590   16.372   3.8579   22.593   6.1523   12.341   4.9525   40.100   6.0642   29.243   6.6370 10.85759 8.990238 
1 1 1   -7  -21    3 o   19.061   5.6699   5.0613   3.0308   2.4506   4.4385   7.3422   4.1486   16.904   6.7198   22.695   6.6023 -5.790359 9.420517 
1 1 1   -7  -21    4 o   60.866   3.3807   49.326   5.3526   58.802   8.6066   43.350   6.8352   65.718   5.0535   56.550   4.6702 9.168526 6.881016 
1 1 1   -7  -21    5 o   17.988   5.8315   4.3481   3.1301   2.9707   4.7628   5.3955   4.1530   17.825   7.0004   20.071   6.7261 -2.246250 9.708054 
1 1 1   -7  -21    6 o   26.345   5.0029   9.6679   3.3162   12.450   5.5629   8.1341   4.1302   29.234   7.3067   23.842   6.4688 5.391687 9.758731 
1 1 1   -7  -21    7 o   44.670   3.5893   26.701   4.1518   27.064   6.4619   26.446   5.4182   44.174   5.7368   44.047   4.7873 0.1271896 7.471906 
1 1 1   -7  -21    8 o   20.624   5.4787   6.0027   3.0008   8.0682   4.7364   4.6176   3.8786   23.750   7.0933   18.863   6.4975 4.887434 9.619390 
1 1 1   -7  -21    9 f   22.511   6.4602   7.2215   3.9964   5.7556   4.6363   11.459   7.8830   20.773   7.1060   27.974   9.2637 -7.201357 11.67528 
1 1 1   -7  -21   10 o   43.556   4.5773   25.825   5.1287   24.459   6.2171   28.735   9.0736   41.849   5.8484   44.174   8.1662 -2.324860 10.04447 
1 1 1   -7  -21   11 f   20.781   6.5023   6.0469   3.9206   10.041   4.8703  -1.3062   6.6084   26.247   6.9831   16.804   7.4782 9.442524 10.23165 
1 1 1   -7  -21   12 f   62.269   3.7595   52.022   6.0850   62.126   8.0265   38.367   9.3310   67.647   4.5703   51.679   7.1016 15.96785 8.445090 
1 1 1   -7  -21   13 o   50.311   3.9737   34.199   5.1786   32.402   6.5418   37.214   8.4754   48.362   5.2647   51.138   6.4926 -2.776077 8.358916 
1 1 1   -7  -21   14 o   21.994   6.2930   6.9964   3.7974   8.1244   4.5645   4.4609   6.8436   23.557   6.9461   20.838   8.3248 2.719313 10.84206 
1 1 1   -7  -21   16 f   22.501   5.9892   7.3888   3.5815   12.452   4.7101   0.4475   5.5148   29.120   6.3707   16.275   7.0464 12.84538 9.499313 
1 1 1   -7  -21   17 o   23.855   7.5700   8.5686   5.2961   0.0000   0.0000   8.5686   5.2961  ?   ?    23.855   7.5700 0.000000 7.569950 
1 1 1   -7  -21   18 o   19.204   5.9108   5.3156   3.2548   9.3148   4.4308   0.6281   4.7970   24.885   6.6784   15.369   6.6129 9.516696 9.398535 
1 1 1   -7  -21   19 o   16.694   5.8449   3.7264   3.1447   6.1691   4.1918   0.5820   4.7559   20.520   6.7533   15.199   6.5622 5.320454 9.416452 
1 1 1   -7  -21   20 o   19.533   5.6583   5.6274   3.0529   9.7318   4.0744   0.3732   4.6099   25.389   6.1988   14.748   6.4139 10.64115 8.919820 
1 1 1   -7  -21   21 o   13.877   5.3808   2.0534   2.7858   4.0890   3.8168  -0.2674   4.0754   17.460   6.3995   13.427   5.9287 4.033540 8.723694 
1 1 1   -7  -20    1 o   64.921   3.3353   55.906   5.6357   55.813   8.6608   55.974   7.4220   64.154   5.2145   64.580   4.4275 -0.4264450 6.840652 
1 1 1   -7  -20    2 o   20.867   5.6906   6.0913   3.1867   9.9721   5.2636   3.8458   4.0038   26.402   7.3587   18.105   6.5666 8.297491 9.862627 
1 1 1   -7  -20    3 f   35.600   4.2407   17.105   3.8650   25.369   6.5285   12.646   4.7958   42.858   5.9971   29.940   6.3314 12.91809 8.720773 
1 1 1   -7  -20    4 o   23.318   5.5166   7.6171   3.3068   3.7868   5.0263   10.540   4.3910   19.090   7.2721   27.314   6.2862 -8.224468 9.612442 
1 1 1   -7  -20    5 o   24.304   5.4737   8.2607   3.3907   4.4458   5.0755   11.336   4.5567   19.829   7.3598   28.340   6.3180 -8.510317 9.699701 
1 1 1   -7  -20    6 o   14.245   5.5092   1.8438   2.9145  -2.3090   4.6620   4.5082   3.7342   13.520   6.1258   18.752   6.3775 -5.232704 8.842993 
1 1 1   -7  -20    7 o   43.305   3.7672   25.045   4.2180   32.036   6.7058   20.468   5.4257   48.501   5.3852   38.597   5.5417 9.903156 7.727307 
1 1 1   -7  -20    8 f   67.890   3.1051   60.827   5.5052   65.856   8.6298   57.376   7.1487   69.997   4.7490   65.522   4.1998 4.474609 6.339711 
1 1 1   -7  -20    9 o   40.114   3.7458   21.522   3.8786   28.080   6.2052   17.317   4.9690   45.364   5.3401   35.422   5.5541 9.941864 7.704858 
1 1 1   -7  -20   10 o   65.531   3.7885   57.201   6.4558   65.282   8.5774   46.643   9.8049   69.641   4.7445   57.986   6.5919 11.65434 8.121818 
1 1 1   -7  -20   11 o   42.526   4.5427   24.465   4.9669   26.175   6.2900   21.633   8.0952   43.602   5.6573   38.483   8.2990 5.118961 10.04384 
1 1 1   -7  -20   12 o   33.185   5.7252   15.358   4.7824   18.382   5.5830   7.0256   9.2686   36.226   6.1194   25.109   9.7928 11.11641 11.54757 
1 1 1   -7  -20   14 o   15.963   6.0915   2.6059   3.5307   0.1894   4.1336   9.1250   6.7893   14.380   6.1617   25.452   8.5996 -11.07197 10.57923 
1 1 1   -7  -20   15 o   12.849   5.4596   0.2943   3.1962   2.4208   3.7350  -5.5231   6.1776   15.967   6.2195   14.051   6.6019 1.916194 9.070145 
1 1 1   -7  -20   16 o   16.536   5.8093   3.4482   3.1078   2.9222   3.6369   4.8717   5.9829   16.384   6.1991   20.631   7.9162 -4.247190 10.05462 
1 1 1   -7  -20   17 o   48.666   3.7569   31.932   4.7378   48.403   6.6047   14.472   6.8000   59.719   4.2630   30.769   8.2803 28.95035 9.313227 
1 1 1   -7  -20   18 o   55.947   3.2586   41.914   4.7404   52.919   6.7544   31.233   6.6546   62.408   4.1683   47.172   5.5055 15.23669 6.905435 
1 1 1   -7  -20   19 o   9.1933   4.2952  -2.2469   2.5531  -5.7441   3.1499   4.4504   4.3591   8.5720   4.1958   18.669   6.8395 -10.09658 8.023927 
1 1 1   -7  -20   20 o   30.674   3.8163   12.900   2.9910   14.592   4.0284   10.820   4.4651   32.163   4.9551   26.963   6.4313 5.200270 8.118770 
1 1 1   -7  -20   21 o   28.226   6.0372   11.783   4.3155   0.0000   0.0000   11.783   4.3155  ?   ?    28.226   6.0372 0.000000 6.037187 
1 1 1   -7  -20   22 o   21.565   7.9029   6.8169   5.8205   6.8169   5.8205   0.0000   0.0000   21.565   7.9029  ?   ?  0.000000 7.902864 
1 1 1   -7  -19    1 o   94.841   3.1874  118.438   7.8945  116.579   11.738  119.973   10.668   93.474   4.8249   95.130   4.2939 -1.655914 6.458944 
1 1 1   -7  -19    2 o   30.373   4.8119   12.549   3.6896   20.991   6.1586   7.8222   4.6081   39.057   6.2486   23.779   6.9699 15.27825 9.360826 
1 1 1   -7  -19    3 o  144.575   3.2088  275.060   12.115  253.586   16.830  298.156   17.454  138.223   4.6624  149.984   4.4562 -11.76071 6.449419 
1 1 1   -7  -19    4 f   77.141   4.7193   79.263   9.4615   79.263   9.4615   0.0000   0.0000   77.141   4.7193  ?   ?  0.000000 4.719282 
1 1 1   -7  -19    5 o   86.439   3.1130   98.256   7.0272   95.478   10.267  100.706   9.6391   84.717   4.6583   87.250   4.2304 -2.532791 6.292561 
1 1 1   -7  -19    6 o   39.188   3.9095   20.471   3.9475   24.568   6.2032   17.683   5.1174   42.511   5.7337   35.983   5.6304 6.528324 8.035955 
1 1 1   -7  -19    7 o   22.792   5.5082   7.2071   3.2421   5.7727   4.8322   8.3814   4.3724   21.308   7.2548   24.522   6.6567 -3.214710 9.845998 
1 1 1   -7  -19    8 o   53.674   3.3546   38.087   4.6786   35.749   6.9212   40.055   6.3488   51.540   5.2138   54.790   4.4762 -3.249725 6.871698 
1 1 1   -7  -19    9 o   59.234   3.1956   46.322   4.9250   50.003   7.5717   43.621   6.4842   61.148   4.7795   57.201   4.3738 3.946392 6.478755 
1 1 1   -7  -19   12 o   52.503   3.8810   36.720   5.2837   40.949   6.6709   29.601   8.6554   55.224   4.6693   45.863   7.4848 9.360580 8.821795 
1 1 1   -7  -19   13 o   16.925   6.1407   3.2986   3.5016   1.5166   4.1152   7.9735   6.6654   15.692   6.3883   24.589   8.5150 -8.897649 10.64503 
1 1 1   -7  -19   14 o   55.143   3.8076   40.543   5.4496   41.838   6.9902   38.537   8.7015   55.665   4.8572   52.753   6.4506 2.912964 8.074791 
1 1 1   -7  -19   15 o   44.115   3.9757   26.104   4.5311   28.011   5.6716   22.740   7.5338   45.424   4.8563   39.826   7.5191 5.597626 8.951052 
1 1 1   -7  -19   16 o   61.306   3.4137   49.990   5.4437   51.024   6.9806   48.386   8.6963   61.584   4.3687   59.368   5.6783 2.216621 7.164409 
1 1 1   -7  -19   17 o   25.095   5.4673   8.8882   3.4818   14.670   4.3191  -1.8413   5.8840   32.493   5.2704   15.577   6.9849 16.91675 8.750161 
1 1 1   -7  -19   18 f   48.666   3.5298   31.723   4.4555   31.757   5.6870   31.670   7.1697   48.290   4.5636   47.589   5.8952 0.7017746 7.455175 
1 1 1   -7  -19   19 o   41.836   3.4993   23.526   3.7881   27.399   5.0270   18.437   5.7622   44.836   4.3478   35.809   6.3965 9.027538 7.734271 
1 1 1   -7  -19   20 o   39.197   3.2566   20.635   3.3034   28.846   4.6978   12.605   4.6460   46.111   3.9390   29.434   6.2379 16.67668 7.377477 
1 1 1   -7  -19   21 o   48.056   4.5013   31.800   5.5833   0.0000   0.0000   31.800   5.5833  ?   ?    48.056   4.5013 0.000000 4.501342 
1 1 1   -7  -19   22 o   42.106   3.1245   23.843   3.4113   34.497   4.9727   14.371   4.6884   50.354   3.8097   31.404   5.9342 18.94972 7.051838 
1 1 1   -7  -18    1 o   28.009   7.0081   10.943   5.1136 -13.3488   13.454   15.045   5.5285   20.480   9.6596   32.960   6.6521 -12.47993 11.72856 
1 1 1   -7  -18    2 o  156.629   3.3095  322.341   13.537  311.158   19.230  333.328   19.061  153.363   4.8013  158.819   4.5955 -5.456100 6.646172 
1 1 1   -7  -18    3 o   90.821   3.0763  108.272   7.2964  108.599   10.826  108.000   9.8766   90.555   4.5928   90.507   4.1786 0.4802704E-01 6.209243 
1 1 1   -7  -18    4 o  135.720   3.1291  241.804   11.091  235.100   15.884  248.182   15.493  133.428   4.5583  137.167   4.3250 -3.738754 6.283632 
1 1 1   -7  -18    5 o   46.086   3.5982   28.094   4.2963   22.669   6.3316   32.723   5.8487   40.829   6.1272   49.578   4.5687 -8.748650 7.643022 
1 1 1   -7  -18    6 o   57.421   3.2881   43.446   4.9102   45.203   7.4569   42.101   6.5244   58.249   4.9489   56.305   4.4740 1.943707 6.671435 
1 1 1   -7  -18    7 o   97.540   2.9824  124.841   7.5969  126.551   11.168  123.369   10.365   97.932   4.3666   96.752   4.1020 1.179657 5.991115 
1 1 1   -7  -18   10 o   37.686   3.7934   18.890   3.6826   19.654   5.3532   18.203   5.0739   38.068   5.5478   36.626   5.4724 1.441452 7.792633 
1 1 1   -7  -18   11 o   55.732   3.1345   40.940   4.5436   42.113   6.8279   40.007   6.0871   56.207   4.6945   54.870   4.2818 1.337219 6.353955 
1 1 1   -7  -18   12 o   67.443   3.4577   60.038   6.0696   62.949   7.8713   55.769   9.5329   68.838   4.4015   64.389   5.7290 4.448830 7.224615 
1 1 1   -7  -18   13 o  100.134   3.1841  131.939   8.3264  137.592   11.240  125.063   12.395  101.961   4.2212   96.859   4.9163 5.101662 6.479909 
1 1 1   -7  -18   14 o   65.510   3.3768   56.731   5.7573   57.557   7.5862   55.608   8.8414   65.694   4.4480   64.281   5.3144 1.412987 6.930212 
1 1 1   -7  -18   15 o   29.820   5.1319   12.217   3.8524   12.243   4.8066   12.171   6.4418   29.509   6.4198   29.148   8.1467 0.3616714 10.37218 
1 1 1   -7  -18   16 o   43.219   3.9151   24.979   4.3708   25.683   5.4569   23.719   7.3006   43.551   4.8820   41.052   7.0645 2.498329 8.587232 
1 1 1   -7  -18   17 o   47.687   3.5590   30.298   4.4003   30.555   5.5263   29.852   7.2735   47.611   4.4978   46.441   6.1484 1.170601 7.617936 
1 1 1   -7  -18   18 o   30.317   4.2996   12.516   3.3089   13.235   4.1990   11.337   5.3745   30.851   5.4090   27.996   7.2821 2.854633 9.071139 
1 1 1   -7  -18   19 o   25.387   4.6254   8.9251   2.9536   9.9026   3.6206   6.9805   5.1066   26.539   5.4075   22.492   7.4564 4.047501 9.210793 
1 1 1   -7  -18   20 o   23.164   4.7421   7.5156   2.7721   9.4417   3.4603   4.0648   4.6317   25.854   5.3029   18.718   7.0142 7.136715 8.793111 
1 1 1   -7  -18   21 o   35.587   4.5447   17.433   4.1272   17.433   4.1272   0.0000   0.0000   35.587   4.5447  ?   ?  0.000000 4.544651 
1 1 1   -7  -18   23 o   15.896   4.7852   3.5324   2.1492   3.0025   2.6493   4.5525   3.6757   15.299   5.3643   18.310   6.3243 -3.010424 8.292921 
1 1 1   -7  -17    1 o   24.864   5.4660   8.4974   3.4526   9.7259   5.1477   7.4930   4.6547   26.535   7.2312   23.531   7.0328 3.003939 10.08712 
1 1 1   -7  -17    2 o  156.265   3.6211  320.747   14.777  295.537   23.770  336.628   18.866  149.190   6.1010  159.823   4.5200 -10.63365 7.592912 
1 1 1   -7  -17    3 o   53.185   3.4022   37.274   4.7007   38.749   7.0275   36.080   6.3237   53.943   5.0472   52.106   4.6977 1.837032 6.895119 
1 1 1   -7  -17    4 o   64.278   3.1164   54.180   5.2313   56.579   7.9624   52.358   6.9390   65.346   4.6972   62.934   4.2468 2.411800 6.332388 
1 1 1   -7  -17    5 o   70.187   3.0815   64.591   5.6482   65.429   8.6151   63.959   7.4800   70.292   4.7205   69.608   4.1333 0.6838303 6.274382 
1 1 1   -7  -17    8 o   91.016   2.8845  108.579   6.8562  100.567   9.7955  116.273   9.5997   87.394   4.2919   94.037   3.9090 -6.643509 5.805219 
1 1 1   -7  -17    9 o   82.295   2.9095   88.782   6.2531   87.956   9.2890   89.467   8.4559   81.596   4.3751   82.479   3.9258 -0.8834152 5.878203 
1 1 1   -7  -17   10 o   66.472   3.0062   57.945   5.2186   60.187   7.8883   56.199   6.9592   67.419   4.5062   65.216   4.1071 2.203865 6.097081 
1 1 1   -7  -17   11 o  106.045   2.8666  147.438   7.9386  140.215   11.373  154.301   11.086  103.171   4.2211  108.294   3.9200 -5.123466 5.760568 
1 1 1   -7  -17   12 o   91.158   2.8044  108.959   6.6762  106.241   9.8163  111.297   9.1067   89.785   4.1865   91.972   3.7915 -2.187874 5.648189 
1 1 1   -7  -17   13 o   79.738   4.8494   84.432   10.050   0.0000   0.0000   84.432   10.050  ?   ?    79.738   4.8494 0.000000 4.849424 
1 1 1   -7  -17   14 o   30.930   4.9402   12.982   3.8562   15.773   4.8199   8.0178   6.4277   33.999   5.6251   24.880   8.3677 9.119738 10.08269 
1 1 1   -7  -17   15 o   74.867   3.1923   73.709   6.2416   70.461   8.1650   78.276   9.6812   72.865   4.3100   76.649   4.8616 -3.784233 6.497048 
1 1 1   -7  -17   16 o   28.212   4.9309   10.887   3.5006   9.1267   4.2261   14.736   6.2487   25.534   6.3610   32.252   7.5519 -6.717747 9.873879 
1 1 1   -7  -17   17 o   35.577   4.1237   17.004   3.7603   17.928   4.7049   15.371   6.2565   36.283   5.1067   32.861   7.4609 3.422108 9.041229 
1 1 1   -7  -17   18 o   43.256   3.4177   24.882   3.8294   31.392   5.0915   16.404   5.8106   48.449   4.0616   34.099   6.7640 14.35070 7.889743 
1 1 1   -7  -17   19 o   63.891   2.8724   53.828   4.7927   55.844   6.2176   50.876   7.5234   64.771   3.6911   61.438   4.7252 3.332836 5.995984 
1 1 1   -7  -17   21 o   54.311   2.7600   39.073   3.9018   42.070   5.1350   34.978   6.0017   56.114   3.5219   50.743   4.5783 5.370853 5.776245 
1 1 1   -7  -17   22 o   30.176   3.2610   12.251   2.5290   13.093   3.2262   10.910   4.0731   30.956   4.0909   27.611   5.8315 3.345114 7.123354 
1 1 1   -7  -17   23 o   18.215   4.3236   4.6705   2.0259   5.7243   2.5078   2.6911   3.4370   20.076   4.8399   15.782   6.0131 4.293794 7.718947 
1 1 1   -7  -16    1 o   72.337   3.0822   68.569   5.8226   69.492   8.7437   67.833   7.8048   72.515   4.6415   71.721   4.1852 0.7941132 6.249721 
1 1 1   -7  -16    2 o   72.851   4.6298   70.122   8.7626   70.122   8.7626   0.0000   0.0000   72.851   4.6298  ?   ?  0.000000 4.629788 
1 1 1   -7  -16    3 o  103.986   2.9626  141.643   8.0452  142.557   11.898  140.874   10.920  104.126   4.3754  103.562   4.0377 0.5634079 5.953742 
1 1 1   -7  -16    6 o   91.618   2.8571  109.925   6.8360   98.700   9.7687  120.698   9.5694   86.651   4.3169   95.891   3.8213 -9.240128 5.765254 
1 1 1   -7  -16    7 o  102.214   2.8551  136.826   7.6212  138.079   11.300  135.781   10.322  102.501   4.2215  101.695   3.8866 0.8066559 5.738217 
1 1 1   -7  -16    8 o   44.350   3.3085   25.929   3.8044   29.092   5.9008   23.679   4.9769   46.744   4.9070   42.177   4.5927 4.566853 6.720997 
1 1 1   -7  -16    9 o   38.856   3.4687   19.960   3.4828   24.402   5.5380   17.054   4.4796   42.732   5.0609   35.644   4.9457 7.088020 7.076156 
1 1 1   -7  -16   10 o   43.604   3.3366   25.080   3.7707   27.854   5.8707   23.131   4.9196   45.697   5.0010   41.669   4.5974 4.028320 6.793077 
1 1 1   -7  -16   11 o  121.446   2.8148  193.220   8.9273  193.440   13.038  193.027   12.249  121.289   4.1161  121.209   3.8698 0.8051300E-01 5.649566 
1 1 1   -7  -16   12 o   45.335   3.1570   27.083   3.7143   27.467   5.5887   26.779   4.9711   45.392   4.7867   44.905   4.2912 0.4874802 6.428594 
1 1 1   -7  -16   13 o   28.057   4.0898   10.570   2.9085   6.6372   4.3090   13.862   3.9419   22.253   6.7928   32.057   4.8609 -9.804106 8.352878 
1 1 1   -7  -16   14 o   97.600   2.9831  124.928   7.6035  137.711   10.529  110.997   10.992  102.306   3.9409   91.610   4.6091 10.69643 6.064191 
1 1 1   -7  -16   15 o   32.295   4.6067   14.043   3.7751   12.097   4.5833   18.149   6.6572   29.614   6.1285   36.154   7.3022 -6.540565 9.533153 
1 1 1   -7  -16   16 o   69.763   3.1565   63.933   5.7507   66.937   7.6231   59.965   8.7606   71.119   4.1221   67.075   5.0381 4.043869 6.509537 
1 1 1   -7  -16   17 o   80.648   2.9449   85.442   6.2024   80.239   8.0299   93.138   9.7657   77.867   3.9618   83.757   4.4809 -5.889809 5.981185 
1 1 1   -7  -16   18 o   45.681   3.2622   27.625   3.8661   30.517   5.0567   23.557   5.9981   47.845   4.0862   41.569   5.6733 6.275097 6.991715 
1 1 1   -7  -16   20 o   39.340   3.0625   20.540   3.1216   17.191   3.8153   27.322   5.4291   35.710   4.1696   44.966   4.6924 -9.255730 6.277305 
1 1 1   -7  -16   21 o   77.731   2.5721   79.564   5.2213   85.235   7.0245   72.563   7.8050   80.218   3.3531   73.663   4.0731 6.555481 5.275731 
1 1 1   -7  -16   22 o   55.220   2.5240   40.194   3.6398   45.890   4.8019   32.500   5.5804   58.773   3.1399   49.005   4.4075 9.767334 5.411589 
1 1 1   -7  -16   23 o   34.959   2.6136   16.236   2.3689   16.307   2.9951   16.118   3.8711   34.851   3.3314   34.294   4.4256 0.5566254 5.539316 
1 1 1   -7  -16   24 o   59.344   2.2619   46.463   3.5055   47.905   4.2006   43.154   6.3624   60.135   2.6748   56.261   4.3644 3.873692 5.118867 
1 1 1   -7  -15    1 o   44.991   3.4732   26.693   4.0492   19.494   6.0290   32.608   5.4652   37.901   6.3132   49.645   4.2566 -11.74353 7.614146 
1 1 1   -7  -15    4 o  127.468   2.9540  212.756   9.8333  202.803   14.104  222.172   13.717  124.248   4.3466  130.100   4.0374 -5.851799 5.932360 
1 1 1   -7  -15    5 f  169.207   3.1474  375.043   13.908  367.411   19.866  382.379   19.478  167.188   4.5501  170.603   4.3718 -3.414780 6.309975 
1 1 1   -7  -15    6 o  185.307   3.2442  449.905   15.700  437.162   22.155  462.760   22.251  182.339   4.6526  187.632   4.5410 -5.293289 6.501367 
1 1 1   -7  -15    7 o   56.529   2.9805   41.962   4.3845   39.648   6.6754   43.718   5.8146   54.707   4.7185   57.592   3.8888 -2.884899 6.114462 
1 1 1   -7  -15    8 o   44.389   3.1884   25.946   3.6714   24.517   5.5352   27.068   4.9059   42.866   5.0408   45.208   4.2036 -2.341274 6.563535 
1 1 1   -7  -15    9 o   58.846   2.8587   45.339   4.3932   51.694   6.8457   40.889   5.7284   62.596   4.2122   55.675   3.9658 6.921089 5.785341 
1 1 1   -7  -15   10 o  114.246   2.7431  170.866   8.1843  166.945   11.813  174.485   11.350  112.764   4.0113  115.319   3.7687 -2.554947 5.503986 
1 1 1   -7  -15   11 o   80.233   2.6858   84.269   5.6275   85.800   8.3652   83.002   7.6058   80.840   3.9624   79.542   3.6615 1.297531 5.395063 
1 1 1   -7  -15   12 o   46.953   2.9899   28.997   3.6471   27.621   5.4748   30.095   4.8902   45.580   4.6651   47.710   3.9606 -2.130268 6.119659 
1 1 1   -7  -15   13 o   54.413   2.8293   38.884   4.0066   36.767   5.8794   40.720   5.4745   52.702   4.3095   55.561   3.7957 -2.859146 5.742712 
1 1 1   -7  -15   14 o  121.991   2.9449  195.027   9.3821  214.695   13.348  175.823   13.190  127.800   3.9994  115.579   4.3698 12.22106 5.923748 
1 1 1   -7  -15   15 o   46.907   3.5134   29.050   4.2726   35.670   5.6495   20.204   6.5306   51.893   4.2049   38.409   6.7574 13.48405 7.958828 
1 1 1   -7  -15   16 o   36.852   3.7497   18.036   3.5584   16.789   4.4748   20.179   5.8689   35.308   4.9922   38.535   6.0296 -3.226864 7.827974 
1 1 1   -7  -15   18 o   65.688   2.8118   56.624   4.8235   56.518   6.3191   56.772   7.4665   65.402   3.7150   65.397   4.3974 0.5615234E-02 5.756610 
1 1 1   -7  -15   19 o   45.788   2.8935   27.658   3.4422   24.365   4.3156   33.417   5.7069   42.777   3.9061   50.034   4.4128 -7.256199 5.893303 
1 1 1   -7  -15   20 o  118.830   2.6313  185.566   8.1656  191.477   11.151  178.733   11.990  120.394   3.5468  116.156   3.9525 4.237717 5.310550 
1 1 1   -7  -15   21 o   67.919   2.4099   60.612   4.2744   66.228   5.7613   53.736   6.3752   70.848   3.1139   63.530   3.8608 7.317795 4.960063 
1 1 1   -7  -15   22 o   34.209   2.6254   15.500   2.3276   19.081   3.0050   10.129   3.6800   37.887   3.0633   26.923   5.4214 10.96418 6.227052 
1 1 1   -7  -15   23 o   18.245   3.0216   4.5166   1.3893   4.9449   1.5504   2.7715   3.1296   19.064   3.2295   15.686   5.7877 3.377624 6.627761 
1 1 1   -7  -14    2 o   94.061   2.8607  115.804   7.0271  119.385   10.491  112.890   9.4637   95.371   4.2122   92.774   3.9061 2.597069 5.744583 
1 1 1   -7  -14    3 o   69.145   4.5957   63.083   8.2514   63.083   8.2514   0.0000   0.0000   69.145   4.5957  ?   ?  0.000000 4.595665 
1 1 1   -7  -14    4 o  118.566   2.8734  183.999   8.8970  186.160   13.161  182.181   12.074  119.094   4.2315  117.857   3.9228 1.236923 5.770071 
1 1 1   -7  -14    5 o   86.061   2.7918   96.928   6.2745   94.060   9.1472   99.477   8.6230   84.664   4.1371   87.103   3.7908 -2.438393 5.611217 
1 1 1   -7  -14    6 o   75.641   2.7642   74.875   5.4603   73.689   8.1492   75.841   7.3556   74.817   4.1876   76.060   3.7031 -1.242966 5.590111 
1 1 1   -7  -14    7 o  252.050   3.7772  833.004   24.863  839.349   35.892  827.150   34.474  252.443   5.4442  250.671   5.2661 1.771973 7.574387 
1 1 1   -7  -14    8 o   74.857   2.7152   73.329   5.3080   70.304   7.7598   75.988   7.2767   73.084   4.0820   76.135   3.6598 -3.050690 5.482418 
1 1 1   -7  -14    9 o  176.335   3.0946  407.196   14.251  401.989   20.374  412.184   19.940  174.932   4.4597  177.171   4.3097 -2.239471 6.201821 
1 1 1   -7  -14   10 o   91.057   2.6232  108.495   6.2379  103.514   9.0230  113.055   8.6333   88.829   3.8896   92.868   3.5597 -4.038589 5.272597 
1 1 1   -7  -14   11 o   37.793   3.1839   18.842   3.1132   17.261   4.7319   20.048   4.1338   35.840   5.2080   38.862   4.1367 -3.021893 6.650995 
1 1 1   -7  -14   12 o  206.087   3.2924  556.542   17.720  554.578   25.367  558.415   24.763  205.338   4.7304  206.087   4.6011 -0.7493896 6.599022 
1 1 1   -7  -14   13 o  102.057   3.8705  136.693   10.316  136.693   10.316   0.0000   0.0000  102.057   3.8705  ?   ?  0.000000 3.870491 
1 1 1   -7  -14   14 o  225.205   3.4403  665.033   20.233  670.618   29.160  659.848   28.098  225.645   4.9485  223.880   4.8057 1.764404 6.897983 
1 1 1   -7  -14   15 o   87.128   2.8281   99.430   6.4350  107.517   8.8943   90.547   9.3215   90.495   3.7635   82.865   4.3224 7.630096 5.731275 
1 1 1   -7  -14   17 o  136.396   2.8045  243.799   9.9898  242.325   13.712  245.467   14.584  135.763   3.8674  136.586   4.0885 -0.8226624 5.627876 
1 1 1   -7  -14   18 f   66.918   2.6573   58.688   4.6438   66.239   6.2985   49.694   6.8739   71.011   3.3964   61.245   4.3256 9.766090 5.499636 
1 1 1   -7  -14   19 o   85.095   2.5203   94.911   5.6008  106.083   7.7513   82.707   8.1017   89.841   3.3037   79.224   3.9159 10.61794 5.123333 
1 1 1   -7  -14   20 o   41.030   2.7546   22.202   2.9345   23.810   3.7036   19.488   4.8099   42.396   3.3729   37.988   4.9673 4.408009 6.004258 
1 1 1   -7  -14   21 o   61.168   2.2598   49.081   3.6098   47.692   4.6951   51.090   5.6451   60.192   2.9868   62.114   3.4943 -1.921295 4.596894 
1 1 1   -7  -14   22 o   47.956   2.2422   30.191   2.8080   30.909   3.3053   28.328   5.3233   48.405   2.6245   45.878   4.5010 2.527576 5.210296 
1 1 1   -7  -13    1 o  180.079   3.2395  424.577   15.235  411.493   21.486  437.805   21.605  177.032   4.6474  182.630   4.5299 -5.597321 6.489833 
1 1 1   -7  -13    2 o  112.301   2.8741  165.019   8.4289  160.692   12.073  169.134   11.773  110.691   4.1766  113.585   3.9689 -2.894508 5.761611 
1 1 1   -7  -13    3 o   44.897   3.2395   26.526   3.7728   30.875   5.8192   23.372   4.9554   48.272   4.6746   41.949   4.5988 6.323456 6.557483 
1 1 1   -7  -13    4 o  168.597   4.3157  372.884   19.002   0.0000   0.0000  372.884   19.002  ?   ?   168.597   4.3157 0.000000 4.315735 
1 1 1   -7  -13    5 o   74.290   2.7713   72.204   5.3767   71.144   7.8375   73.146   7.3898   73.547   4.0968   74.614   3.8051 -1.067398 5.591288 
1 1 1   -7  -13    6 o  207.329   3.3631  562.886   18.209  567.135   26.282  558.964   25.252  207.793   4.8433  206.329   4.6864 1.463608 6.739369 
1 1 1   -7  -13    7 o  272.323   3.9631  972.239   28.184  934.037   38.654  1015.61   41.184  266.405   5.5559  277.746   5.6779 -11.34082 7.943964 
1 1 1   -7  -13    8 o   57.669   2.7714   43.514   4.1739   40.566   6.1998   45.957   5.6447   55.437   4.3164   59.109   3.6749 -3.671398 5.668889 
1 1 1   -7  -13    9 o  171.707   3.0295  385.940   13.585  372.884   19.123  399.241   19.302  168.557   4.3443  174.434   4.2371 -5.877151 6.068441 
1 1 1   -7  -13   10 o   26.909   3.7395   9.6722   2.5568   8.6998   3.9360   10.382   3.3630   25.184   6.0583   27.714   4.8217 -2.529490 7.742825 
1 1 1   -7  -13   11 f   58.675   2.6515   45.046   4.0629   40.099   5.8811   49.562   5.6196   55.130   4.1145   61.399   3.5194 -6.268997 5.414303 
1 1 1   -7  -13   12 o  190.696   3.1303  476.238   15.589  462.311   21.893  490.564   22.203  187.601   4.4687  193.266   4.3991 -5.665207 6.270693 
1 1 1   -7  -13   13 o  133.300   2.6946  232.545   9.3804  224.768   13.312  240.215   13.220  130.892   3.8943  135.340   3.7404 -4.447662 5.399694 
1 1 1   -7  -13   15 o   19.846   4.8211   5.3895   2.4739   2.5025   3.0955   10.494   4.1160   15.561   5.7532   27.676   5.8765 -12.11496 8.223860 
1 1 1   -7  -13   16 o  113.981   2.6487  170.076   7.8844  172.266   11.058  167.810   11.245  114.575   3.6957  113.066   3.8082 1.508812 5.306648 
1 1 1   -7  -13   17 o   23.126   4.3722   7.2653   2.5438   2.7135   3.0670   17.299   4.5535   15.798   5.7447   35.884   4.9945 -20.08543 7.612253 
1 1 1   -7  -13   18 o  100.660   2.5178  132.681   6.6186  150.122   9.4414  115.827   9.2811  106.951   3.3803   93.883   3.7854 13.06785 5.075035 
1 1 1   -7  -13   19 o  145.578   2.6677  277.728   10.142  279.745   14.019  275.512   14.691  145.869   3.6801  144.704   3.8876 1.164993 5.353138 
1 1 1   -7  -13   20 o   81.070   2.2687   86.080   4.8031   91.453   6.5110   79.664   7.1144   83.470   2.9869   77.829   3.5003 5.641205 4.601470 
1 1 1   -7  -13   21 o   23.554   2.6209   7.3692   1.5849   7.4055   1.7923   7.2393   3.3939   23.555   2.9803   22.838   5.7067 0.7170887 6.438010 
1 1 1   -7  -12    1 o  150.003   3.0216  294.398   11.837  296.068   17.266  292.918   16.258  150.259   4.4001  149.490   4.1645 0.7683258 6.058393 
1 1 1   -7  -12    2 o  224.250   3.5561  658.430   20.826  653.718   29.631  663.029   29.277  223.130   5.0851  224.737   4.9883 -1.606873 7.123277 
1 1 1   -7  -12    3 o  165.698   3.0725  359.226   13.296  358.594   19.198  359.809   18.431  165.371   4.4452  165.679   4.2599 -0.3080597 6.156831 
1 1 1   -7  -12    4 o   65.607   4.3070   56.665   7.3384   56.665   7.3384   0.0000   0.0000   65.607   4.3070  ?   ?  0.000000 4.306989 
1 1 1   -7  -12    5 f   73.195   2.7534   70.070   5.2631   69.238   7.7688   70.775   7.1553   72.571   4.1161   73.417   3.7444 -0.8463516 5.564423 
1 1 1   -7  -12    6 o   53.799   2.8619   37.967   4.0065   39.396   6.0451   36.849   5.3503   54.654   4.2692   52.892   3.9010 1.762268 5.783046 
1 1 1   -7  -12    7 o  128.560   2.7654  216.185   9.2846  206.312   13.159  225.971   13.102  125.470   4.0160  131.335   3.8200 -5.864555 5.542594 
1 1 1   -7  -12    8 f   99.000   2.6193  128.183   6.7720  122.354   9.7344  133.650   9.4272   96.633   3.8574  101.020   3.5734 -4.386894 5.258172 
1 1 1   -7  -12    9 o  125.565   2.7133  206.238   8.8972  203.862   12.871  208.414   12.313  124.716   3.9517  126.126   3.7382 -1.409500 5.439679 
1 1 1   -7  -12   10 o  101.871   2.5678  135.729   6.8314  129.596   9.7513  141.640   9.5733   99.450   3.7546  103.990   3.5251 -4.539825 5.150105 
1 1 1   -7  -12   11 o  147.037   2.7850  282.872   10.694  271.237   15.027  294.813   15.222  143.828   4.0007  149.966   3.8869 -6.137985 5.577896 
1 1 1   -7  -12   14 o   86.502   2.4121   97.876   5.4491   96.020   8.0666   99.434   7.3901   85.586   3.6091   87.126   3.2479 -1.540405 4.855345 
1 1 1   -7  -12   15 o  138.507   2.6233  251.038   9.4889  249.638   13.594  252.368   13.251  137.962   3.7730  138.733   3.6575 -0.7707825 5.254822 
1 1 1   -7  -12   16 o  120.044   2.5908  188.585   8.1222  211.885   12.038  169.113   11.005  127.110   3.6264  113.547   3.7111 13.56322 5.188751 
1 1 1   -7  -12   17 o   39.023   3.0357   20.069   3.0694   23.842   4.1441   15.483   4.5682   42.458   3.7769   33.865   5.3426 8.593861 6.542775 
1 1 1   -7  -12   18 o   72.003   2.3965   67.851   4.5064   77.539   6.2692   57.493   6.4822   76.912   3.1212   66.063   3.7729 10.84820 4.896594 
1 1 1   -7  -12   19 o   90.468   2.2530  107.110   5.3228   95.377   6.8586  124.879   8.4404   85.286   3.0794   97.557   3.3129 -12.27055 4.523049 
1 1 1   -7  -12   20 o  148.748   2.8750  290.125   11.168  312.342   14.240  254.619   18.001  154.173   3.5367  138.774   4.9671 15.39868 6.097576 
1 1 1   -7  -11    1 o   76.517   2.8360   76.556   5.6672   78.774   8.5168   74.793   7.5919   77.439   4.2274   75.489   3.8639 1.949974 5.727182 
1 1 1   -7  -11    2 o  176.625   3.1482  408.017   14.521  405.267   20.796  410.634   20.285  175.875   4.5278  177.054   4.3871 -1.179123 6.304617 
1 1 1   -7  -11    3 o   51.723   4.7175   35.348   6.3021   35.348   6.3021   0.0000   0.0000   51.723   4.7175  ?   ?  0.000000 4.717466 
1 1 1   -7  -11    4 o  104.996   2.7515  144.128   7.5446  140.429   10.878  147.556   10.473  103.567   4.0218  106.179   3.7769 -2.612190 5.517266 
1 1 1   -7  -11    5 o  156.943   4.1150  322.536   16.866   0.0000   0.0000  322.536   16.866  ?   ?   156.943   4.1150 0.000000 4.115018 
1 1 1   -7  -11    6 o  149.847   2.9065  293.630   11.374  292.787   16.403  294.410   15.785  149.513   4.2010  149.945   4.0311 -0.4321899 5.822187 
1 1 1   -7  -11    7 o   18.146   5.0805   4.4396   2.5030   3.6474   4.0701   4.9215   3.1742   18.302   6.6235   19.287   5.8175 -0.9846973 8.815514 
1 1 1   -7  -11    8 o  297.694   4.1612  1161.08   32.350  1136.54   45.077  1187.15   46.454  294.044   5.8702  300.502   5.9195 -6.457703 8.336630 
1 1 1   -7  -11    9 o  274.536   3.9103  987.276   28.035  982.340   39.765  992.155   39.532  273.404   5.5693  274.785   5.5089 -1.381561 7.833587 
1 1 1   -7  -11   10 o  138.092   2.7158  249.408   9.7939  251.425   14.275  247.615   13.462  138.523   3.9459  137.492   3.7493 1.030487 5.443138 
1 1 1   -7  -11   12 o   87.646   2.4068  100.449   5.5088   93.561   7.8845  107.019   7.7001   84.515   3.5723   90.413   3.2612 -5.898026 4.836989 
1 1 1   -7  -11   13 o   12.165   4.1654   1.7726   1.5931   3.9221   2.8447   0.7906   1.9229   17.435   5.5496   11.057   4.4143 6.377608 7.091122 
1 1 1   -7  -11   14 o   72.775   2.3055   69.258   4.3816   69.731   6.5155   68.867   5.9203   72.958   3.4196   72.524   3.1258 0.4340744 4.633006 
1 1 1   -7  -11   15 o   19.623   3.5811   5.2039   1.7675   4.2245   2.6463   5.9928   2.3750   17.804   5.2986   20.967   4.4738 -3.163055 6.934692 
1 1 1   -7  -11   16 o   91.842   2.3979  110.336   5.7514   96.485   7.5394  129.617   8.8952   85.811   3.3643   99.452   3.4249 -13.64156 4.800909 
1 1 1   -7  -11   17 f   66.503   2.3711   57.856   4.1180   52.977   5.4573   64.308   6.2757   63.498   3.3023   70.044   3.4308 -6.545948 4.761941 
1 1 1   -7  -11   18 o   82.772   2.2516   89.621   4.8671   90.218   6.5794   88.900   7.2332   82.987   3.0359   82.348   3.3634 0.6391983 4.530917 
1 1 1   -7  -11   19 o   63.382   2.2624   52.564   3.7449   52.281   4.4251   53.276   7.0298   63.186   2.6817   63.505   4.2635 -0.3197021 5.036720 
1 1 1   -7  -10    1 o  106.299   2.7898  147.691   7.7447  152.521   11.441  143.606   10.522  107.964   4.0579  104.773   3.8454 3.191551 5.590498 
1 1 1   -7  -10    2 o   95.587   2.7565  119.418   6.8810  114.186   9.8237  124.457   9.6412   93.421   4.0266   97.543   3.7848 -4.122665 5.526136 
1 1 1   -7  -10    3 o  195.736   3.2755  500.924   16.743  500.648   23.843  501.193   23.518  195.551   4.6688  195.665   4.6025 -0.1137390 6.555971 
1 1 1   -7  -10    4 o  441.233   5.7449  2552.40   66.198  2598.43   95.916  2510.53   91.477  444.238   8.2676  436.767   8.0199 7.471436 11.51832 
1 1 1   -7  -10    5 o  196.206   4.6546  504.048   23.850  504.048   23.850   0.0000   0.0000  196.206   4.6546  ?   ?  0.000000 4.654648 
1 1 1   -7  -10    6 o  148.595   2.8595  288.630   11.097  283.549   15.851  293.514   15.540  147.195   4.1235  149.772   3.9731 -2.576157 5.726113 
1 1 1   -7  -10    7 o  127.758   2.7311  213.352   9.1120  213.049   13.211  213.626   12.584  127.593   3.9649  127.779   3.7711 -0.1864243 5.471882 
1 1 1   -7  -10    8 o  201.239   3.2156  529.630   16.899  551.006   25.017  511.687   22.920  205.081   4.6710  197.660   4.4401 7.420914 6.444598 
1 1 1   -7  -10   11 o  134.738   3.8051  237.757   13.389  237.757   13.389   0.0000   0.0000  134.738   3.8051  ?   ?  0.000000 3.805059 
1 1 1   -7  -10   12 o  101.192   2.4201  133.884   6.3954  133.538   9.3206  134.192   8.7915  100.986   3.5342  101.249   3.3249 -0.2630997 4.852336 
1 1 1   -7  -10   13 o   97.296   3.4250  123.956   8.7025  123.956   8.7025   0.0000   0.0000   97.296   3.4250  ?   ?  0.000000 3.424981 
1 1 1   -7  -10   14 f   84.256   2.2849   92.820   5.0277   90.005   7.2402   95.442   6.9870   82.906   3.3441   85.388   3.1333 -2.481842 4.582592 
1 1 1   -7  -10   15 o  196.166   3.0231  503.741   15.487  492.666   21.630  515.390   22.184  193.754   4.2749  198.169   4.2865 -4.415207 6.053821 
1 1 1   -7  -10   16 o  145.011   2.5551  275.102   9.6762  269.914   13.614  280.400   13.756  143.497   3.6328  146.262   3.6013 -2.765671 5.115310 
1 1 1   -7  -10   17 o  161.843   2.6960  342.786   11.395  352.732   16.283  333.241   15.951  163.992   3.8020  159.392   3.8321 4.600861 5.398161 
1 1 1   -7  -10   18 o  107.064   2.2018  149.914   6.1561  178.250   9.3249  128.024   8.1961  116.658   3.0608   98.854   3.1748 17.80391 4.409973 
1 1 1   -7   -9    1 o  176.997   3.1294  409.435   14.465  400.384   20.305  418.762   20.612  174.950   4.4441  178.922   4.4112 -3.972519 6.261706 
1 1 1   -7   -9    2 o   86.065   3.9910   96.857   8.9702   96.857   8.9702   0.0000   0.0000   86.065   3.9910  ?   ?  0.000000 3.990985 
1 1 1   -7   -9    3 o  120.695   2.7511  190.342   8.6714  190.586   12.454  190.113   12.081  120.730   3.9502  120.585   3.8362 0.1451645 5.506373 
1 1 1   -7   -9    4 o   67.404   4.0684   59.628   7.1280   59.628   7.1280   0.0000   0.0000   67.404   4.0684  ?   ?  0.000000 4.068446 
1 1 1   -7   -9    5 o  145.670   2.8488  277.288   10.837  267.689   15.216  287.170   15.439  143.070   4.0725  148.189   3.9894 -5.119095 5.700957 
1 1 1   -7   -9    6 o  244.613   5.0994  783.329   32.576   0.0000   0.0000  783.329   32.576  ?   ?   244.613   5.0994 0.000000 5.099394 
1 1 1   -7   -9    7 o  183.056   3.0731  438.001   14.691  442.637   21.182  433.703   20.393  183.924   4.4099  182.068   4.2891 1.855148 6.151691 
1 1 1   -7   -9    9 o   96.439   3.6206  121.654   9.1187  121.654   9.1187   0.0000   0.0000   96.439   3.6206  ?   ?  0.000000 3.620625 
1 1 1   -7   -9   10 o  211.946   3.2621  587.500   18.056  595.409   25.999  580.132   25.094  213.190   4.6698  210.452   4.5658 2.737717 6.531003 
1 1 1   -7   -9   11 o  170.169   2.8777  378.654   12.789  372.320   18.097  384.973   18.075  168.615   4.1097  171.465   4.0365 -2.849884 5.760434 
1 1 1   -7   -9   12 o   51.448   2.3897   34.600   3.2108   36.366   4.7781   33.147   4.3355   52.595   3.4987   50.220   3.3246 2.375050 4.826347 
1 1 1   -7   -9   13 o  134.317   2.5488  235.909   8.9405  236.231   12.810  235.603   12.484  134.308   3.6522  134.139   3.5637 0.1694183 5.102791 
1 1 1   -7   -9   14 o   45.890   2.3101   27.602   2.7596   28.896   4.1532   26.580   3.6927   46.854   3.4178   44.953   3.1657 1.900200 4.658688 
1 1 1   -7   -9   15 o  107.680   2.2919  151.605   6.4451  147.728   9.1386  155.443   9.0911  106.219   3.2945  108.966   3.1947 -2.746933 4.589075 
1 1 1   -7   -9   16 o  106.305   3.2132  147.985   8.9205  147.985   8.9205   0.0000   0.0000  106.305   3.2132  ?   ?  0.000000 3.213213 
1 1 1   -7   -9   17 o   84.252   2.1018   92.810   4.6244   83.064   6.1501  105.488   7.0148   79.655   2.9565   89.763   2.9924 -10.10718 4.206572 
1 1 1   -7   -8    1 o  266.417   3.8959  927.785   27.106  911.419   37.843  945.028   38.843  263.918   5.4906  268.736   5.5346 -4.817383 7.796090 
1 1 1   -7   -8    2 o   71.275   2.7630   66.369   5.1430   72.256   7.5679   61.317   7.0106   74.246   3.9170   68.376   3.9428 5.869339 5.557691 
1 1 1   -7   -8    3 o  142.170   2.8466  264.073   10.569  250.648   14.635  278.706   15.280  138.470   4.0471  146.016   4.0070 -7.546249 5.695151 
1 1 1   -7   -8    4 o  177.369   3.0640  411.057   14.193  406.815   19.982  415.375   20.162  176.393   4.3378  178.240   4.3314 -1.846619 6.130002 
1 1 1   -7   -8    5 o  115.313   2.6599  173.718   8.0102  181.175   11.716  167.172   10.977  117.731   3.8105  113.092   3.7165 4.638573 5.322828 
1 1 1   -7   -8    8 o  114.798   3.6791  172.296   11.030  172.296   11.030   0.0000   0.0000  114.798   3.6791  ?   ?  0.000000 3.679104 
1 1 1   -7   -8    9 o  167.737   2.8855  367.708   12.640  372.783   18.105  362.881   17.655  168.815   4.1066  166.561   4.0589 2.253769 5.774001 
1 1 1   -7   -8   10 o  100.693   2.4377  132.489   6.4103  136.428   9.2580  128.861   8.8847  102.141   3.4707   99.270   3.4271 2.871262 4.877607 
1 1 1   -7   -8   11 o   34.020   2.8153   15.233   2.4788   13.123   3.6986   16.953   3.3398   31.315   4.6651   35.817   3.6203 -4.502714 5.905049 
1 1 1   -7   -8   12 o  203.634   3.1275  542.340   16.632  545.580   23.756  539.226   23.293  204.071   4.4575  202.888   4.3963 1.182678 6.260716 
1 1 1   -7   -8   13 o  187.326   2.9441  458.974   14.403  473.343   21.000  446.211   19.791  190.067   4.2307  184.557   4.1062 5.509109 5.895722 
1 1 1   -7   -8   14 o  204.605   3.0852  547.781   16.485  538.367   23.069  557.606   23.566  202.628   4.3595  206.214   4.3760 -3.585403 6.176950 
1 1 1   -7   -8   15 o  174.918   2.7743  400.249   12.673  411.352   18.407  390.243   17.474  177.155   3.9787  172.566   3.8774 4.588928 5.555539 
1 1 1   -7   -8   16 o  106.880   2.1900  149.347   6.1128  146.670   8.6189  152.057   8.6709  105.850   3.1179  107.779   3.0806 -1.929535 4.383095 
1 1 1   -7   -7    1 o  122.628   2.7516  196.444   8.8120  199.831   12.664  193.265   12.270  123.653   3.9216  121.606   3.8636 2.046898 5.505106 
1 1 1   -7   -7    2 f   80.583   2.6607   84.826   5.5994   80.118   7.8279   89.758   8.0129   78.298   3.8282   82.877   3.7022 -4.578995 5.325570 
1 1 1   -7   -7    3 o  228.004   3.4867  679.288   20.761  661.253   28.714  699.043   30.053  224.880   4.8893  231.211   4.9771 -6.330750 6.976936 
1 1 1   -7   -7    4 o   89.786   2.5978  105.306   6.0912  113.280   8.9864   98.529   8.2849   93.105   3.6959   86.832   3.6536 6.272751 5.196933 
1 1 1   -7   -7    6 o  177.365   3.5527  411.100   16.456  438.666   29.489  398.634   19.830  183.067   6.1681  174.620   4.3486 8.447296 7.546867 
1 1 1   -7   -7    7 o  157.101   4.0310  322.627   16.538   0.0000   0.0000  322.627   16.538  ?   ?   157.101   4.0310 0.000000 4.031012 
1 1 1   -7   -7    8 o  100.054   2.4991  130.777   6.5301  128.097   9.1596  133.548   9.3122   99.000   3.5428  101.085   3.5275 -2.084961 4.999496 
1 1 1   -7   -7    9 o  201.365   3.1556  529.904   16.594  530.006   23.475  529.802   23.461  201.301   4.4654  201.262   4.4636 0.3863525E-01 6.313740 
1 1 1   -7   -7   10 o  313.728   4.2475  1287.50   34.800  1280.61   48.922  1294.56   49.512  312.611   5.9925  314.300   6.0321 -1.689453 8.502725 
1 1 1   -7   -7   11 o  211.320   3.1974  583.810   17.645  583.324   24.926  584.299   24.983  211.105   4.5212  211.280   4.5279 -0.1755981 6.398680 
1 1 1   -7   -7   12 o  189.639   2.9763  470.182   14.740  476.213   21.083  464.415   20.615  190.730   4.2328  188.357   4.1910 2.372696 5.956555 
1 1 1   -7   -7   13 o   44.887   2.2824   26.400   2.6667   28.496   3.8977   24.555   3.6564   46.563   3.2251   43.204   3.2648 3.359791 4.589175 
1 1 1   -7   -7   14 o  131.578   3.4588  226.605   11.885  226.605   11.885   0.0000   0.0000  131.578   3.4588  ?   ?  0.000000 3.458818 
1 1 1   -7   -7   15 o   98.562   3.1190  127.129   8.0282  127.129   8.0282   0.0000   0.0000   98.562   3.1190  ?   ?  0.000000 3.118997 
1 1 1   -7   -7   16 o  152.264   2.5045  303.199   9.9589  303.119   14.114  303.277   14.054  152.125   3.5528  152.167   3.5366 -0.4177856E-01 5.012948 
1 1 1   -7   -6    1 o  186.540   3.1452  454.601   15.322  451.192   21.564  458.077   21.774  185.791   4.4444  187.202   4.4538 -1.411682 6.292006 
1 1 1   -7   -6    2 o  151.826   2.8873  301.122   11.448  312.008   16.546  291.126   15.856  154.511   4.1006  149.253   4.0679 5.258865 5.776102 
1 1 1   -7   -6    3 o  317.217   4.3558  1315.25   36.084  1316.65   51.036  1313.84   51.026  317.229   6.1604  316.890   6.1658 0.3388672 8.715934 
1 1 1   -7   -6    5 o  200.730   3.2088  526.417   16.821  518.650   23.443  534.658   24.149  199.189   4.5066  202.236   4.5725 -3.047318 6.420066 
1 1 1   -7   -6    6 o  270.539   3.8516  956.505   27.212  945.905   38.002  967.659   38.985  268.927   5.4109  271.996   5.4883 -3.068420 7.707114 
1 1 1   -7   -6    7 o  163.236   3.2971  348.159   14.055  351.078   17.440  342.750   23.741  163.891   4.0748  161.864   5.6163 2.027557 6.938747 
1 1 1   -7   -6    8 o  319.914   4.3441  1338.01   36.293  1313.56   50.169  1364.84   52.568  316.796   6.0641  322.899   6.2339 -6.103088 8.696797 
1 1 1   -7   -6    9 o  261.509   3.7227  893.859   25.423  872.541   35.023  917.605   36.964  258.252   5.1930  264.822   5.3448 -6.569916 7.452092 
1 1 1   -7   -6   10 o   48.234   2.5099   30.477   3.1507   32.719   4.4667   28.256   4.4449   49.914   3.4477   46.344   3.7035 3.569962 5.059954 
1 1 1   -7   -6   11 o  178.308   4.0746  415.840   18.974  415.840   18.974   0.0000   0.0000  178.308   4.0746  ?   ?  0.000000 4.074633 
1 1 1   -7   -6   12 o  159.336   2.7079  331.803   11.268  326.395   15.696  337.554   16.185  157.963   3.8050  160.636   3.8581 -2.673599 5.418710 
1 1 1   -7   -6   13 o   39.326   2.4038   20.287   2.4569   19.988   3.4398   20.599   3.5104   38.942   3.4169   39.535   3.4341 -0.5928802 4.844379 
1 1 1   -7   -6   14 o  179.904   2.8191  423.226   13.245  416.279   18.461  430.595   19.013  178.296   3.9648  181.330   4.0151 -3.033264 5.642761 
1 1 1   -7   -6   15 o  163.449   2.6462  349.362   11.295  344.952   15.786  353.988   16.169  162.296   3.7245  164.402   3.7661 -2.106461 5.296692 
1 1 1   -7   -6   16 o  167.195   2.6307  365.616   11.487  368.318   16.348  362.981   16.144  167.672   3.7334  166.456   3.7137 1.216339 5.265906 
1 1 1   -7   -5    1 o  355.015   4.7741  1647.55   44.262  1634.86   61.995  1660.74   63.215  353.454   6.7162  356.232   6.7951 -2.778046 9.554131 
1 1 1   -7   -5    2 o  202.835   3.2751  537.499   17.348  520.476   23.804  556.783   25.336  199.549   4.5678  206.385   4.7007 -6.836624 6.554519 
1 1 1   -7   -5    4 o  178.333   3.0237  415.456   14.082  411.714   19.727  419.343   20.108  177.489   4.2559  179.124   4.2986 -1.635254 6.048998 
1 1 1   -7   -5    5 o  290.217   4.0577  1100.71   30.753  1092.86   43.101  1108.85   43.894  289.063   5.7095  291.164   5.7726 -2.101074 8.119190 
1 1 1   -7   -5    6 o  206.732   3.2407  558.363   17.496  554.576   24.521  562.291   24.972  205.974   4.5585  207.399   4.6105 -1.425018 6.483603 
1 1 1   -7   -5    7 o   46.467   2.7502   28.304   3.3225   27.055   4.5176   29.777   4.9034   45.337   3.8520   47.566   3.9840 -2.229614 5.541736 
1 1 1   -7   -5    8 o  219.640   3.3268  630.330   19.082  625.273   26.776  635.549   27.201  218.688   4.6885  220.475   4.7243 -1.787552 6.655881 
1 1 1   -7   -5    9 o   35.065   2.9482   16.178   2.6747   14.326   3.7074   18.188   3.8627   32.805   4.4418   37.081   4.0548 -4.276733 6.014227 
1 1 1   -7   -5   10 o  363.977   4.7910  1732.75   45.540  1747.62   64.797  1718.24   64.017  365.228   6.7935  362.149   6.7688 3.079132 9.590021 
1 1 1   -7   -5   11 o  190.734   2.9968  475.399   14.927  463.780   20.638  488.146   21.617  188.318   4.1965  193.195   4.2845 -4.877274 5.997270 
1 1 1   -7   -5   12 o  296.514   4.0315  1150.05   31.218  1131.04   43.309  1170.60   45.040  293.806   5.6444  298.877   5.7705 -5.071045 8.072080 
1 1 1   -7   -5   13 o   92.417   2.2496  111.600   5.4294  108.767   7.5400  114.650   7.8245   91.206   3.1656   93.639   3.1997 -2.433144 4.500957 
1 1 1   -7   -5   14 o  103.203   2.2536  139.192   6.0738  135.490   8.4116  143.225   8.7795  101.780   3.1646  104.642   3.2127 -2.862541 4.509565 
1 1 1   -7   -5   15 o   57.576   2.9336   43.472   4.3963   43.472   4.3963   0.0000   0.0000   57.576   2.9336  ?   ?  0.000000 2.933554 
1 1 1   -7   -5   16 o  106.888   2.1903  149.349   6.1139  153.570   8.7846  145.384   8.5146  108.327   3.1052  105.401   3.0933 2.925713 4.383031 
1 1 1   -7   -5   17 o  137.288   2.3745  246.460   8.5135  238.359   11.816  255.204   12.277  134.917   3.3536  139.602   3.3675 -4.684494 4.752523 
1 1 1   -7   -5   18 o   96.001   2.3432  120.527   5.8747  118.009   7.1630  125.702   10.267   94.954   2.8886   97.894   4.0162 -2.939293 4.947102 
1 1 1   -7   -4    1 o  612.017   7.6644  4904.54  122.500  5053.78  179.543  4774.55  167.558  620.321   11.083  603.078   10.639 17.24329 15.36297 
1 1 1   -7   -4    3 o  357.403   5.5749  1670.40   52.034  1612.86   86.224  1703.36   65.256  350.715   9.4142  360.767   6.9263 -10.05215 11.68761 
1 1 1   -7   -4    4 o  298.519   4.1423  1164.56   32.293  1169.81   45.848  1159.40   45.493  299.068   5.8703  297.736   5.8508 1.332245 8.288061 
1 1 1   -7   -4    5 o  111.800   2.5605  163.262   7.4760  164.589   10.597  161.947   10.549  112.236   3.6153  111.331   3.6282 0.9045944 5.121942 
1 1 1   -7   -4    6 o  164.242   2.8823  352.379   12.363  370.973   18.086  336.071   16.938  168.483   4.1104  160.364   4.0444 8.119293 5.766518 
1 1 1   -7   -4    7 o  329.545   4.4523  1419.52   38.317  1414.83   53.926  1424.30   54.455  328.833   6.2795  329.927   6.3201 -1.094543 8.909290 
1 1 1   -7   -4    8 o  310.746   6.0181  1263.40   48.838   0.0000   0.0000  1263.40   48.838  ?   ?   310.746   6.0181 0.000000 6.018063 
1 1 1   -7   -4    9 o  312.474   4.2544  1276.33   34.718  1267.02   48.613  1286.02   49.598  311.168   5.9822  313.485   6.0583 -2.316620 8.514135 
1 1 1   -7   -4   10 o  424.948   5.4611  2362.69   60.606  2334.97   84.509  2392.04   86.963  422.039   7.6675  427.136   7.7960 -5.097656 10.93475 
1 1 1   -7   -4   11 o  330.075   4.4092  1424.80   38.008  1424.55   53.590  1425.04   53.913  329.798   6.2222  329.849   6.2587 -0.5084229E-01 8.825354 
1 1 1   -7   -4   12 o  229.310   3.3474  687.365   20.046  676.317   27.879  699.191   28.844  227.339   4.6957  231.143   4.7783 -3.803650 6.699407 
1 1 1   -7   -4   13 o  177.735   2.8596  412.907   13.273  398.565   18.205  429.179   19.392  174.537   3.9941  181.107   4.1002 -6.569565 5.723974 
1 1 1   -7   -4   14 o   63.657   3.1795   52.994   5.2856   0.0000   0.0000   52.994   5.2856  ?   ?    63.657   3.1795 0.000000 3.179501 
1 1 1   -7   -4   15 o  124.210   2.3915  201.674   7.7574  195.697   10.767  208.125   11.186  122.289   3.3715  126.111   3.3965 -3.821205 4.785733 
1 1 1   -7   -4   16 o  153.522   2.6055  308.228   10.446  295.832   14.406  321.973   15.169  150.290   3.6705  156.785   3.7048 -6.494965 5.215166 
1 1 1   -7   -4   17 o   51.332   2.1762   34.447   2.9173   35.755   4.2495   33.282   4.0120   52.171   3.1335   50.334   3.0668 1.836239 4.384535 
1 1 1   -7   -4   18 o   91.422   2.1107  109.271   5.0393  116.008   7.6023  103.992   6.7304   94.131   3.0926   89.137   2.8913 4.993401 4.233594 
1 1 1   -7   -4   19 o   93.753   2.1236  114.930   5.1995  109.372   7.4698  120.154   7.2419   91.385   3.1300   95.804   2.8945 -4.419067 4.263186 
1 1 1   -7   -4   20 o  112.420   2.2252  165.292   6.5328  167.757   9.5620  163.134   8.9462  113.153   3.2359  111.602   3.0695 1.551064 4.460139 
1 1 1   -7   -4   21 o  177.085   2.7509  410.587   12.722  428.782   18.838  395.330   17.250  180.695   3.9920  173.549   3.8060 7.146774 5.515565 
1 1 1   -7   -4   22 o   56.259   2.0016   41.398   2.9408   31.990   4.1148   51.220   4.2045   49.285   3.2146   62.544   2.5741 -13.25824 4.118203 
1 1 1   -7   -4   23 o   43.045   2.0521   24.244   2.3068   23.043   3.4373   25.229   3.1116   41.786   3.1736   43.791   2.7345 -2.004524 4.189186 
1 1 1   -7   -4   24 o   72.872   2.0309   69.515   3.8650   73.564   5.7569   66.192   5.2150   74.860   2.9447   71.027   2.8115 3.833389 4.071318 
1 1 1   -7   -4   25 f   64.258   1.9996   54.093   3.3555   65.270   5.1947   46.091   4.3956   70.470   2.8227   59.216   2.8424 11.25453 4.005886 
1 1 1   -7   -4   26 o   18.145   2.8729   4.4407   1.3160   5.1327   2.1686   4.0374   1.6558   19.256   4.4076   17.126   3.8014 2.130426 5.820427 
1 1 1   -7   -4   27 o   61.970   2.0119   50.414   3.2560   53.530   4.8620   47.881   4.3842   63.668   2.9242   60.245   2.7866 3.422142 4.039311 
1 1 1   -7   -4   28 o   47.619   2.0323   29.817   2.5274   30.616   3.8041   29.186   3.3816   47.950   3.0537   46.892   2.7737 1.057575 4.125398 
1 1 1   -7   -4   29 o   40.992   2.1099   22.202   2.2510   19.265   3.2819   24.812   3.0934   37.829   3.3569   43.164   2.7586 -5.335728 4.344948 
1 1 1   -7   -3    3 o  240.521   3.5826  755.862   22.503  784.479   32.867  730.609   30.875  244.951   5.1379  236.399   5.0012 8.551849 7.170067 
1 1 1   -7   -3    4 o  425.462   5.5261  2367.12   61.401  2423.25   89.028  2316.20   84.794  430.145   7.9253  420.569   7.7203 9.576080 11.06407 
1 1 1   -7   -3    5 o  254.561   5.2319  847.260   34.781  847.260   34.781   0.0000   0.0000  254.561   5.2319  ?   ?  0.000000 5.231881 
1 1 1   -7   -3    6 o  232.346   3.4858  705.326   21.151  695.705   29.449  715.578   30.399  230.690   4.8881  233.957   4.9753 -3.266876 6.974786 
1 1 1   -7   -3    8 o  233.271   4.8911  711.441   29.796  711.441   29.796   0.0000   0.0000  233.271   4.8911  ?   ?  0.000000 4.891121 
1 1 1   -7   -3    9 o  136.042   3.7455  241.859   13.307  241.859   13.307   0.0000   0.0000  136.042   3.7455  ?   ?  0.000000 3.745458 
1 1 1   -7   -3   10 o  309.151   4.2070  1249.39   33.966  1244.71   47.789  1254.15   48.285  308.400   5.9336  309.562   5.9727 -1.162384 8.419019 
1 1 1   -7   -3   11 o  293.498   4.0249  1126.15   30.850  1135.66   43.917  1116.88   43.346  294.556   5.7092  292.113   5.6820 2.442383 8.054790 
1 1 1   -7   -3   12 o  214.451   3.2203  601.082   18.035  596.672   25.274  605.658   25.743  213.563   4.5317  215.161   4.5814 -1.597610 6.443995 
1 1 1   -7   -3   13 o  145.530   2.6223  276.773   9.9664  277.610   14.062  275.929   14.128  145.692   3.6958  145.248   3.7245 0.4436188 5.246981 
1 1 1   -7   -3   14 o  194.892   3.0199  496.641   15.370  488.334   21.425  505.448   22.062  193.128   4.2480  196.476   4.2998 -3.348434 6.044335 
1 1 1   -7   -3   15 o   66.806   2.2678   58.332   3.9565   59.186   5.7041   57.540   5.4926   67.259   3.2474   66.320   3.1713 0.9388504 4.539032 
1 1 1   -7   -3   16 o  134.668   2.5137  237.140   8.8405  234.841   12.539  239.413   12.466  133.916   3.5853  135.219   3.5303 -1.303070 5.031603 
1 1 1   -7   -3   17 o   52.328   2.3376   35.803   3.1944   34.076   4.6130   37.394   4.4278   50.889   3.4922   53.352   3.1926 -2.463200 4.731641 
1 1 1   -7   -3   18 o   65.068   2.1432   55.354   3.6418   58.647   5.6683   53.040   4.7526   66.920   3.2434   63.661   2.8586 3.258568 4.323373 
1 1 1   -7   -3   19 o   98.147   2.2530  125.975   5.7746  125.933   8.5866  126.010   7.8027   98.038   3.3538   98.097   3.0457 -0.5926514E-01 4.530376 
1 1 1   -7   -3   20 o  127.107   2.4323  211.370   8.0740  239.481   12.724  192.420   10.447  135.139   3.6053  121.177   3.3012 13.96233 4.888322 
1 1 1   -7   -3   21 o  140.831   2.5392  259.578   9.3388  272.503   14.062  249.379   12.491  144.101   3.7366  137.899   3.4686 6.201843 5.098390 
1 1 1   -7   -3   22 o   66.418   2.2396   57.725   3.8847   48.143   5.6779   66.157   5.3266   60.447   3.6133   71.056   2.8705 -10.60864 4.614761 
1 1 1   -7   -3   23 o  122.949   2.4717  197.980   7.9362  170.576   10.716  231.267   11.810  113.931   3.6017  132.704   3.4079 -18.77299 4.958402 
1 1 1   -7   -3   24 o   94.278   2.3075  116.440   5.6812  120.621   8.5507  113.136   7.6016   95.769   3.4189   92.802   3.1365 2.966553 4.639677 
1 1 1   -7   -3   25 f   69.272   2.2986   62.934   4.1583   50.177   5.8896   75.613   5.8718   61.538   3.6817   75.820   2.9654 -14.28215 4.727415 
1 1 1   -7   -3   26 o   16.203   4.0452   3.6235   1.7064   1.8311   2.9594   4.5162   2.0886   14.299   5.5455   18.055   4.4566 -3.755975 7.114291 
1 1 1   -7   -3   27 o   49.569   2.4233   32.337   3.1370   30.239   4.8589   33.836   4.1078   47.472   3.9553   50.480   3.1315 -3.007496 5.044860 
1 1 1   -7   -3   28 o   38.819   2.5677   19.986   2.5884   18.074   4.0737   21.280   3.3520   36.371   4.3767   39.882   3.2465 -3.511261 5.449320 
1 1 1   -7   -3   29 o   35.218   2.7309   16.547   2.4921   13.422   3.8350   18.831   3.2787   30.955   4.9076   37.376   3.3961 -6.420601 5.968122 
1 1 1   -7   -2    2 o   73.639   2.6381   70.833   5.0732   66.501   6.9881   75.660   7.3769   71.238   3.7697   76.093   3.7122 -4.854576 5.290659 
1 1 1   -7   -2    3 o  206.290   3.2740  555.983   17.638  543.220   24.395  569.965   25.532  203.855   4.5823  208.808   4.6822 -4.953064 6.551375 
1 1 1   -7   -2    4 o  222.616   3.4169  647.488   19.865  624.024   27.104  674.719   29.199  218.486   4.7502  227.178   4.9216 -8.692093 6.840062 
1 1 1   -7   -2    5 o  309.533   4.2645  1252.15   34.472  1216.15   47.180  1293.39   50.490  304.926   5.9248  314.439   6.1485 -9.513428 8.538592 
1 1 1   -7   -2    6 o  238.854   3.5335  745.405   22.041  763.785   31.841  728.495   30.541  241.706   5.0444  236.061   4.9541 5.644821 7.070260 
1 1 1   -7   -2    7 o  101.185   2.5153  133.732   6.6465  136.437   9.4814  131.118   9.3198  102.188   3.5529  100.176   3.5625 2.011711 5.031320 
1 1 1   -7   -2    8 o  184.140   3.0218  442.965   14.531  447.661   20.712  438.414   20.393  185.069   4.2855  183.148   4.2636 1.920547 6.045124 
1 1 1   -7   -2    9 o   11.215   4.9853  -1.1338   2.9288   0.0000   0.0000  -1.1338   2.9288  ?   ?    11.215   4.9853 0.000000 4.985317 
1 1 1   -7   -2   10 o  603.900   7.5321  4779.01  118.789  4724.26  165.551  4837.11  170.546  599.398   10.576  606.438   10.769 -7.039551 15.09356 
1 1 1   -7   -2   11 o  190.723   3.0535  475.298   15.209  461.236   20.932  491.025   22.137  187.820   4.2674  193.784   4.3742 -5.963867 6.110990 
1 1 1   -7   -2   12 o  110.740   2.4789  160.217   7.1690  158.811   10.036  161.683   10.244  110.223   3.4864  111.214   3.5272 -0.9904861 4.959499 
1 1 1   -7   -2   13 o  341.412   4.5349  1525.65   40.433  1538.13   57.678  1513.58   56.697  342.391   6.4505  339.662   6.3917 2.729340 9.080904 
1 1 1   -7   -2   14 o  147.607   2.6656  284.796   10.275  288.971   14.699  280.806   14.370  148.606   3.7875  146.494   3.7561 2.112244 5.334212 
1 1 1   -7   -2   15 o  122.482   2.4914  196.115   7.9690  193.833   11.287  198.383   11.253  121.695   3.5514  123.120   3.4998 -1.424423 4.986115 
1 1 1   -7   -2   16 o   29.882   3.1596   11.816   2.4283   10.441   3.5593   13.012   3.3212   27.767   5.0962   31.233   4.1764 -3.466070 6.588937 
1 1 1   -7   -2   17 o  138.884   2.6205  252.301   9.5047  253.603   13.752  251.110   13.151  139.112   3.7855  138.446   3.6373 0.6663208 5.249763 
1 1 1   -7   -2   18 o   46.550   2.3981   28.416   2.9054   27.437   4.7132   29.016   3.6898   45.563   4.0015   46.982   3.0233 -1.419071 5.015229 
1 1 1   -7   -2   19 f  210.498   3.1830  580.383   17.498  568.906   24.827  591.711   24.665  208.063   4.5692  212.227   4.4502 -4.164032 6.378237 
1 1 1   -7   -2   20 o   78.197   3.0171   80.086   6.1613   0.0000   0.0000   80.086   6.1613  ?   ?    78.197   3.0171 0.000000 3.017051 
1 1 1   -7   -2   21 o   38.051   2.6440   19.044   2.6111   18.774   4.4897   19.183   3.2097   37.482   4.6892   38.118   3.2556 -0.6351662 5.708559 
1 1 1   -7   -2   22 o   84.627   2.3870   93.744   5.2754   99.620   8.3754   89.880   6.7921   87.091   3.6824   82.790   3.1415 4.301643 4.840357 
1 1 1   -7   -2   23 o   50.271   2.5443   33.191   3.3294   34.650   5.5341   32.363   4.1680   51.122   4.1818   49.549   3.2389 1.572693 5.289407 
1 1 1   -7   -2   24 o   46.367   2.6779   28.292   3.2288   14.831   4.7880   39.519   4.3727   32.903   5.7833   54.766   3.0697 -21.86372 6.547510 
1 1 1   -7   -2   25 o   31.828   3.0903   13.458   2.5363   8.0406   4.1165   16.774   3.2202   23.978   6.4381   35.485   3.5214 -11.50622 7.338262 
1 1 1   -7   -2   26 o   57.653   2.5224   43.709   3.7978   46.548   5.9881   41.799   4.9121   59.086   3.9027   56.129   3.3666 2.956833 5.154155 
1 1 1   -7   -2   27 o   86.408   2.4937   98.333   5.6272   93.594   8.4190  102.160   7.5654   83.808   3.8466   87.793   3.2997 -3.984673 5.068024 
1 1 1   -7   -2   28 o   30.185   3.2240   12.247   2.5021   15.126   4.2888   10.762   3.0808   32.925   5.1572   27.938   4.3653 4.986935 6.756676 
1 1 1   -7   -2   29 o   23.693   3.8363   7.7398   2.2926   5.5262   3.7238   9.0909   2.9093   19.750   6.3561   25.481   4.5383 -5.731289 7.810019 
1 1 1   -7   -2   30 o   29.574   6.4743   13.064   4.8617   13.064   4.8617   0.0000   0.0000   29.574   6.4743  ?   ?  0.000000 6.474346 
1 1 1   -7   -1    2 o  191.572   3.1718  479.485   15.869  460.350   21.647  501.714   23.331  187.660   4.4170  195.903   4.5604 -8.242416 6.348740 
1 1 1   -7   -1    3 o   42.089   2.9017   23.252   3.1700   28.683   4.6086   18.375   4.3671   46.695   3.8126   37.211   4.5914 9.484253 5.967970 
1 1 1   -7   -1    4 o  216.779   3.3595  613.979   19.019  602.797   26.430  625.988   27.391  214.736   4.7129  218.823   4.7931 -4.087448 6.721996 
1 1 1   -7   -1    5 o  391.073   5.1343  1999.62   52.436  2043.51   75.959  1959.65   72.475  395.071   7.3622  386.906   7.1728 8.164978 10.27870 
1 1 1   -7   -1    6 o  333.745   4.5089  1455.87   39.299  1410.00   53.654  1508.97   57.723  328.294   6.2581  339.595   6.5087 -11.30048 9.029253 
1 1 1   -7   -1    7 o  234.556   4.9566  719.262   30.362  719.262   30.362   0.0000   0.0000  234.556   4.9566  ?   ?  0.000000 4.956598 
1 1 1   -7   -1    8 o  262.429   3.7618  899.932   25.781  888.917   35.977  911.560   36.962  260.724   5.2838  264.018   5.3608 -3.294098 7.527108 
1 1 1   -7   -1    9 f  404.202   7.4542  2140.05   78.685  2140.05   78.685   0.0000   0.0000  404.202   7.4542  ?   ?  0.000000 7.454207 
1 1 1   -7   -1   10 o  554.609   6.9653  4028.66  100.884  4078.11  144.810  3982.02  140.625  557.121   9.9530  550.577   9.7803 6.543884 13.95407 
1 1 1   -7   -1   11 o  236.545   3.4942  731.272   21.585  733.818   30.669  728.774   30.385  236.850   4.9583  236.037   4.9293 0.8128967 6.991629 
1 1 1   -7   -1   12 o  124.684   2.6075  203.120   8.4905  204.456   12.079  201.814   11.937  125.055   3.6986  124.245   3.6790 0.8098831 5.216727 
1 1 1   -7   -1   14 o  155.405   2.7805  315.716   11.284  323.363   16.404  308.846   15.547  157.179   3.9963  153.621   3.8754 3.557739 5.566798 
1 1 1   -7   -1   15 o  103.849   2.4849  140.985   6.7390  144.707   9.8062  137.654   9.2767  105.145   3.5712  102.558   3.4636 2.586983 4.974978 
1 1 1   -7   -1   16 o  245.930   3.5700  792.041   22.928  788.668   32.548  795.364   32.304  245.040   5.0862  246.095   5.0264 -1.054855 7.150802 
1 1 1   -7   -1   17 o  148.925   2.7465  290.159   10.682  280.767   15.068  299.646   15.145  146.346   3.9427  151.202   3.8354 -4.856201 5.500481 
1 1 1   -7   -1   18 o   75.635   2.3449   74.816   4.6317   82.850   7.5328   69.933   5.8730   79.505   3.6280   73.084   3.0772 6.421127 4.757261 
1 1 1   -7   -1   19 o   34.691   2.7199   15.847   2.4444   28.930   4.8975   11.507   2.8210   46.777   4.0490   29.384   3.7625 17.39284 5.527331 
1 1 1   -7   -1   20 o   54.137   2.5854   38.357   3.6553   19.431   5.5618   52.748   4.8499   37.941   5.7973   63.466   2.9262 -25.52531 6.493889 
1 1 1   -7   -1   21 o   56.473   2.5530   41.746   3.7652   43.991   6.3862   40.549   4.6617   57.691   4.2691   55.525   3.2288 2.166088 5.352576 
1 1 1   -7   -1   22 o   54.870   2.6427   39.435   3.7868   29.531   6.0045   45.975   4.8796   47.047   4.9620   59.121   3.1720 -12.07432 5.889240 
1 1 1   -7   -1   23 f   36.910   2.9982   17.990   2.8650   17.498   5.1053   18.216   3.4615   35.900   5.6307   37.049   3.6240 -1.149197 6.696105 
1 1 1   -7   -1   24 o   57.719   2.6388   43.701   3.9775   40.657   6.5048   45.519   5.0268   55.245   4.5491   58.743   3.2900 -3.498177 5.614126 
1 1 1   -7   -1   25 o   54.933   2.6597   39.655   3.8156   37.996   6.2001   40.666   4.8409   53.279   4.4981   55.426   3.3603 -2.146790 5.614645 
1 1 1   -7   -1   26 o   71.665   2.5970   67.587   4.8604   65.727   7.4682   68.954   6.4017   70.155   4.0940   72.187   3.3958 -2.031746 5.319077 
1 1 1   -7   -1   30 o   25.398   5.6338   9.4572   3.6389   9.4572   3.6389   0.0000   0.0000   25.398   5.6338  ?   ?  0.000000 5.633822 
1 1 1   -7    0    3 o  303.681   4.2223  1205.40   33.486  1196.55   47.013  1214.51   47.706  302.416   5.9528  304.672   5.9958 -2.256653 8.448982 
1 1 1   -7    0    4 o   51.271   2.8121   34.442   3.7509   35.097   5.2347   33.751   5.3772   51.676   3.9078   50.652   4.1002 1.023941 5.664105 
1 1 1   -7    0    5 o  323.113   4.4169  1364.57   37.271  1366.17   52.790  1362.98   52.628  323.144   6.2555  322.768   6.2435 0.3762512 8.838134 
1 1 1   -7    0    6 o  115.575   2.6146  174.478   7.8917  186.613   11.525  163.766   10.828  119.507   3.6929  111.952   3.7037 7.554588 5.230148 
1 1 1   -7    0    7 o   90.802   2.5289  107.695   5.9968  118.401   8.7969   98.399   8.1965   95.194   3.5385   86.780   3.6167 8.413628 5.059827 
1 1 1   -7    0    8 o  244.196   3.5942  779.182   22.921  763.905   31.857  795.577   33.003  241.709   5.0468  246.664   5.1233 -4.954742 7.191597 
1 1 1   -7    0    9 o  419.580   5.4349  2302.68   59.553  2318.85   84.917  2287.02   83.539  420.686   7.7294  417.803   7.6564 2.883728 10.87952 
1 1 1   -7    0   10 o  119.576   5.2047  187.030   16.253  187.030   16.253   0.0000   0.0000  119.576   5.2047  ?   ?  0.000000 5.204747 
1 1 1   -7    0   11 o  348.357   4.6755  1587.19   42.535  1593.69   60.524  1580.84   59.791  348.777   6.6448  347.379   6.5908 1.398590 9.359077 
1 1 1   -7    0   12 o  284.412   3.9768  1057.81   29.537  1073.85   42.431  1042.73   41.143  286.340   5.6743  282.174   5.5832 4.165405 7.960512 
1 1 1   -7    0   13 o  208.368   3.2561  567.662   17.718  563.861   24.994  571.502   25.122  207.533   4.6116  208.935   4.6041 -1.402206 6.516522 
1 1 1   -7    0   14 o   41.644   3.2641   22.822   3.5215   27.055   5.1833   19.192   4.7991   45.233   4.4453   37.946   4.9617 7.286823 6.661736 
1 1 1   -7    0   15 o  162.685   2.8739  346.152   12.210  342.253   17.378  349.954   17.159  161.628   4.1171  163.449   4.0198 -1.821121 5.754107 
1 1 1   -7    0   16 o  162.637   2.8965  346.072   12.302  348.355   17.889  344.023   16.946  162.995   4.2025  162.009   4.0053 0.9857330 5.805449 
1 1 1   -7    0   17 o   93.270   3.0103  113.864   7.3325  117.841   9.3552  107.530   11.807   94.820   3.7779   90.310   5.0261 4.510483 6.287674 
1 1 1   -7    0   18 o  109.154   2.5346  155.873   7.2250  141.802   10.495  168.550   9.9615  103.980   3.8649  113.424   3.3630 -9.443962 5.123150 
1 1 1   -7    0   19 f   60.981   2.4954   48.654   3.9740   54.500   6.7503   45.553   4.9162   64.311   4.0398   58.880   3.2093 5.430882 5.159383 
1 1 1   -7    0   20 o   33.141   3.1312   14.518   2.6779   29.404   5.6807   10.265   3.0364   47.046   4.6860   27.618   4.3543 19.42874 6.396756 
1 1 1   -7    0   21 o   65.946   4.0524   57.363   6.9453   58.445   10.562   56.540   9.2186   66.132   6.1876   65.201   5.4643 0.9303436 8.255036 
1 1 1   -7    0   24 o   72.135   3.7051   68.775   6.9562   68.600   12.846   68.848   8.2745   70.950   7.0251   71.989   4.4227 -1.038727 8.301328 
1 1 1   -7    0   25 o   16.453   4.8574   3.6765   2.2310   2.2710   4.7848   4.0669   2.5219   17.371   6.9535   17.310   5.1773 0.6133842E-01 8.669190 
1 1 1   -7    0   26 o   56.119   2.8742   41.646   4.1982   38.691   6.7573   43.504   5.3576   53.449   4.8955   57.157   3.6078 -3.708584 6.081266 
1 1 1   -7    0   27 o   52.655   2.8771   36.768   3.9414   35.200   6.2479   37.804   5.0796   50.845   4.7607   53.137   3.6832 -2.292011 6.019161 
1 1 1   -7    0   28 o   18.529   4.6987   4.8523   2.2770   5.4753   3.9090   4.5323   2.8013   19.839   6.5212   17.991   5.4737 1.847797 8.513907 
1 1 1   -7    0   29 o   26.537   3.8626   9.7029   2.5984   12.248   4.1230   8.0263   3.3466   29.128   5.6237   23.504   5.5423 5.624311 7.895755 
1 1 1   -7    0   30 o   35.401   3.4621   17.079   3.1598   8.1202   4.2662   27.967   4.7030   23.097   6.6882   45.064   4.0391 -21.96679 7.813197 
1 1 1   -7    1    4 o   73.448   2.6084   70.466   5.0033   72.414   7.0315   68.469   7.1207   74.444   3.6168   72.287   3.7852 2.157501 5.235314 
1 1 1   -7    1    5 o  344.502   4.6402  1551.36   41.747  1546.52   58.846  1556.25   59.234  343.783   6.5545  344.860   6.5770 -1.077179 9.285392 
1 1 1   -7    1    6 o  113.961   2.6145  169.637   7.7811  181.872   11.409  158.997   10.640  117.979   3.7029  110.310   3.6934 7.668358 5.229968 
1 1 1   -7    1    7 o  372.072   4.9259  1809.92   47.864  1832.52   68.693  1788.60   66.729  374.146   7.0304  369.651   6.9124 4.494965 9.859409 
1 1 1   -7    1    8 o  114.257   2.6328  170.529   7.8560  167.486   10.996  173.702   11.228  113.212   3.7190  115.294   3.7291 -2.081734 5.266664 
1 1 1   -7    1    9 o  118.370   2.6761  183.035   8.2725  177.517   11.535  188.878   11.870  116.547   3.7900  120.219   3.7808 -3.671669 5.353311 
1 1 1   -7    1   10 o  274.266   4.5444  983.596   32.549  916.263   53.067  1024.21   41.212  264.368   7.6863  279.765   5.6408 -15.39676 9.534004 
1 1 1   -7    1   11 o  148.596   2.8385  288.509   11.015  291.297   15.698  285.806   15.460  149.263   4.0271  147.851   4.0041 1.412460 5.678959 
1 1 1   -7    1   12 o  138.167   2.7584  249.465   9.9530  244.667   14.004  254.362   14.149  136.777   3.9204  139.463   3.8848 -2.685501 5.519185 
1 1 1   -7    1   13 o   94.941   2.6496  117.809   6.5695  125.017   9.6916  111.681   8.9358   97.754   3.7963   92.398   3.7032 5.356682 5.303385 
1 1 1   -7    1   14 f  210.534   3.3073  579.841   18.184  591.904   26.380  568.920   25.100  212.505   4.7535  208.361   4.6128 4.143707 6.623746 
1 1 1   -7    1   15 o  282.490   4.0045  1045.53   29.542  1026.54   41.362  1065.31   42.210  279.441   5.6678  284.666   5.6778 -5.225616 8.022597 
1 1 1   -7    1   19 o   61.085   4.2587   49.251   6.7511   0.0000   0.0000   49.251   6.7511  ?   ?    61.085   4.2587 0.000000 4.258687 
1 1 1   -7    1   20 o   46.408   2.9752   28.328   3.5868   23.855   6.3348   30.438   4.3516   42.078   5.9292   48.050   3.4917 -5.971931 6.880922 
1 1 1   -7    1   21 o   81.406   2.6551   86.785   5.6447  104.095   9.9456   78.559   6.8559   88.949   4.2815   77.381   3.3926 11.56807 5.462702 
1 1 1   -7    1   22 o   88.526   2.6856  102.692   6.2088  127.103   11.053   91.437   7.5049   98.216   4.3091   83.440   3.4441 14.77618 5.516391 
1 1 1   -7    1   23 o  108.777   2.7865  155.217   7.9157  138.872   12.079  167.521   10.480  102.510   4.5119  112.844   3.5562 -10.33364 5.744828 
1 1 1   -7    1   24 f   53.094   2.9658   37.173   4.0959   47.881   7.7509   33.024   4.8246   59.781   5.0110   49.888   3.7301 9.892788 6.246886 
1 1 1   -7    1   25 o   59.762   2.9772   47.070   4.6464   30.306   7.2124   58.963   6.0751   46.952   6.0208   66.682   3.5009 -19.72997 6.964636 
1 1 1   -7    1   26 o   77.915   2.8047   80.090   5.7070   78.280   9.1145   81.257   7.3194   76.247   4.5989   78.228   3.5828 -1.981163 5.829773 
1 1 1   -7    1   27 o   23.367   4.4505   7.5863   2.6167   7.0708   4.9479   7.7865   3.0832   22.431   7.3349   23.483   5.1676 -1.051933 8.972502 
1 1 1   -7    1   28 o   29.931   6.2344   13.037   4.7149   13.037   4.7149   0.0000   0.0000   29.931   6.2344  ?   ?  0.000000 6.234424 
1 1 1   -7    1   29 o   10.418   4.5512  -0.2700   2.3442  -0.8108   3.6173   0.1217   3.0781   12.431   5.5322   12.282   5.2911 0.1482601 7.655103 
1 1 1   -7    1   30 o   12.521   5.0466   1.2649   2.5395  -0.8123   3.6790   3.1553   3.5097   12.420   5.5494   16.121   6.0921 -3.701451 8.240763 
1 1 1   -7    2    1 o  168.248   3.0477  369.817   13.391  373.698   19.085  366.055   18.793  169.084   4.3222  167.347   4.3002 1.737167 6.096958 
1 1 1   -7    2   14 o  104.212   2.8424  142.022   7.7357  144.539   11.490  139.935   10.462  105.039   4.1886  103.377   3.8753 1.661957 5.706336 
1 1 1   -7    2   15 o  249.428   3.7060  814.921   24.141  841.906   35.697  792.180   32.770  253.080   5.4011  245.577   5.1097 7.502243 7.435122 
1 1 1   -7    2   16 o  197.597   3.2606  511.239   16.826  505.845   24.028  516.429   23.569  196.262   4.6879  198.338   4.5503 -2.075348 6.533100 
1 1 1   -7    2   17 o   71.801   2.6160   67.452   4.9052   53.710   7.4048   78.198   6.5481   63.796   4.4728   77.269   3.2450 -13.47273 5.525948 
1 1 1   -7    2   18 o   74.126   2.6490   71.909   5.1281   86.273   8.9317   64.845   6.2633   80.943   4.2401   70.340   3.4096 10.60281 5.440968 
1 1 1   -7    2   19 o   68.984   2.7396   62.301   4.9356   55.308   8.1180   66.402   6.2165   64.643   4.8440   71.173   3.3445 -6.530510 5.886446 
1 1 1   -7    2   20 o  179.033   3.1509  420.114   14.732  376.909   20.338  467.808   21.368  169.217   4.6022  188.605   4.3384 -19.38786 6.324718 
1 1 1   -7    2   21 o  204.627   3.3591  549.498   17.951  539.823   26.310  557.923   24.553  202.213   4.9822  205.753   4.5694 -3.540695 6.760345 
1 1 1   -7    2   22 o   68.028   2.9231   60.698   5.1930   45.241   8.4016   70.254   6.6061   58.134   5.6034   73.123   3.4594 -14.98949 6.585208 
1 1 1   -7    2   23 o  121.774   2.9085  194.688   9.2496  180.473   14.096  205.438   12.258  116.761   4.6228  124.864   3.7590 -8.102364 5.958208 
1 1 1   -7    2   24 o   90.078   2.8424  106.690   6.6864  105.443   11.073  107.406   8.3884   88.864   4.7891   90.202   3.5610 -1.337547 5.967916 
1 1 1   -7    2   25 o   77.476   2.9177   79.143   5.9035   63.626   9.1896   90.046   7.7033   68.589   5.1684   82.441   3.5780 -13.85265 6.286010 
1 1 1   -7    2   26 o   79.897   2.8673   84.332   5.9826   81.215   9.5914   86.316   7.6541   77.488   4.7628   80.547   3.6387 -3.058441 5.993723 
1 1 1   -7    2   27 o   33.921   3.7939   15.597   3.3032   13.632   5.6201   16.634   4.0829   30.354   7.1988   34.751   4.6129 -4.396374 8.549953 
1 1 1   -7    2   28 o   67.771   2.8772   61.110   5.0921   44.032   6.8395   82.351   7.6275   56.506   4.6769   78.174   3.7362 -21.66764 5.986001 
1 1 1   -7    2   30 o   32.031   4.2109   14.400   3.4370   14.460   4.9398   14.344   4.7853   30.825   6.3478   30.822   6.1604 0.2492905E-02 8.845672 
1 1 1   -7    2   31 o   14.549   6.4672  -0.1266   4.9283  -0.1266   4.9283   0.0000   0.0000   14.549   6.4672  ?   ?  0.000000 6.467168 
1 1 1   -7    3    1 o  252.907   3.7716  835.813   24.910  821.498   34.695  851.043   35.787  250.641   5.3006  255.103   5.3717 -4.462250 7.546641 
1 1 1   -7    3    2 o  536.453   6.8046  3766.74   95.330  3860.76  138.720  3682.59  131.227  542.414   9.7929  529.832   9.4839 12.58264 13.63256 
1 1 1   -7    3    3 o  214.124   3.3842  599.024   18.924  590.694   26.437  607.777   27.101  212.570   4.7624  215.619   4.8128 -3.049316 6.770776 
1 1 1   -7    3    4 o  231.968   3.5427  703.064   21.462  722.907   31.100  685.025   29.654  235.141   5.0646  228.903   4.9606 6.237885 7.089240 
1 1 1   -7    3    5 o  132.043   2.7761  227.755   9.5729  226.137   13.546  229.369   13.530  131.547   3.9432  132.485   3.9105 -0.9377136 5.553465 
1 1 1   -7    3    6 o  102.251   2.6638  136.574   7.1131  140.218   10.268  133.212   9.8631  103.586   3.7957  100.966   3.7406 2.619720 5.329083 
1 1 1   -7    3    7 o  445.931   5.7611  2601.48   67.091  2625.62   95.864  2578.31   93.928  447.560   8.2019  443.529   8.1092 4.030884 11.53387 
1 1 1   -7    3    8 o  249.245   3.6972  811.863   24.065  804.075   33.724  819.943   34.352  247.943   5.2083  250.374   5.2537 -2.430954 7.397799 
1 1 1   -7    3   10 o  246.102   3.6770  791.732   23.632  795.831   33.669  787.752   33.179  246.599   5.2281  245.349   5.1782 1.249573 7.358516 
1 1 1   -7    3   11 o   41.137   5.3169   22.527   5.5783   0.0000   0.0000   22.527   5.5783  ?   ?    41.137   5.3169 0.000000 5.316903 
1 1 1   -7    3   12 o  110.436   2.7859  159.416   8.0348  160.807   11.649  158.154   11.097  110.855   4.0237  109.946   3.8650 0.9092484 5.579243 
1 1 1   -7    3   13 o  123.172   2.8274  198.368   9.0950  207.583   13.511  190.733   12.299  125.907   4.1091  120.706   3.9016 5.201271 5.666279 
1 1 1   -7    3   14 o   37.234   3.9282   18.361   3.7621   18.982   5.8712   17.929   4.9002   37.490   6.2144   36.577   5.2830 0.9130096 8.156508 
1 1 1   -7    3   15 o   85.999   2.7935   96.761   6.2739   97.260   9.4743   96.371   8.3726   86.114   4.2129   85.760   3.7384 0.3542633 5.632385 
1 1 1   -7    3   16 o  101.687   4.1738  135.667   11.084  135.667   11.084   0.0000   0.0000  101.687   4.1738  ?   ?  0.000000 4.173785 
1 1 1   -7    3   17 o  143.341   2.8457  268.965   10.652  272.898   16.257  266.006   14.102  144.150   4.3184  142.412   3.7917 1.737869 5.746757 
1 1 1   -7    3   18 o   91.414   2.7296  109.391   6.5163  107.780   10.580  110.375   8.2713   90.548   4.4743   91.756   3.4518 -1.208168 5.651021 
1 1 1   -7    3   19 o   35.194   3.5574   16.412   3.2247   12.572   5.9929   17.976   3.8258   30.135   7.6125   36.775   4.0507 -6.639759 8.623177 
1 1 1   -7    3   20 o  185.607   3.2165  451.741   15.591  461.620   23.818  444.335   20.623  187.115   4.8742  183.776   4.2971 3.339432 6.497927 
1 1 1   -7    3   21 f  116.894   2.8480  179.128   8.6942  205.284   14.835  165.444   10.730  124.756   4.5534  112.196   3.6621 12.55950 5.843282 
1 1 1   -7    3   22 o   71.032   2.9724   66.218   5.5139   54.431   9.1025   73.050   6.9300   63.781   5.5192   74.525   3.5607 -10.74357 6.568161 
1 1 1   -7    3   23 o   13.125   5.0978   1.4640   2.5037   2.9216   6.4761   1.2078   2.7148   20.081   8.0713   13.158   5.2476 6.922646 9.627257 
1 1 1   -7    3   24 o   20.930   5.1670   6.0981   2.8072   13.114   6.4320   4.4473   3.1201   30.197   8.0207   18.267   5.8117 11.93004 9.904917 
1 1 1   -7    3   25 o   38.926   3.6531   20.287   3.6701   21.692   7.2666   19.806   4.2523   38.885   7.4266   38.267   4.3314 0.6180649 8.597409 
1 1 1   -7    3   26 o   41.479   3.5055   23.055   3.7617   26.609   6.8626   21.529   4.4976   43.473   6.2222   39.779   4.4033 3.694275 7.622630 
1 1 1   -7    3   27 o   29.512   4.4814   12.068   3.3453   4.7667   5.3170   16.852   4.3039   19.854   7.4994   34.809   4.8676 -14.95526 8.940627 
1 1 1   -7    3   28 f   27.841   4.5428   10.874   3.1890   8.2751   4.9549   12.713   4.1668   23.423   7.3068   29.674   5.5818 -6.250340 9.194833 
1 1 1   -7    3   29 o   68.715   2.9999   63.329   5.3833   43.002   6.9450   93.926   8.5208   55.283   4.8598   82.897   3.9359 -27.61474 6.253753 
1 1 1   -7    3   30 o   33.364   4.4423   15.800   3.7745   10.135   5.1602   22.320   5.5353   24.975   7.3914   38.884   5.6135 -13.90968 9.281356 
1 1 1   -7    3   31 f   20.236   7.1790   6.3543   4.7565   6.3543   4.7565   0.0000   0.0000   20.236   7.1790  ?   ?  0.000000 7.179034 
1 1 1   -7    4    1 o   92.411   2.7249  111.550   6.5762  115.977   9.4549  107.403   9.1527   94.209   3.8430   90.659   3.8658 3.549591 5.450995 
1 1 1   -7    4    3 o  280.583   4.0335  1028.84   29.556  1051.64   42.728  1007.92   40.926  283.552   5.7701  277.605   5.6452 5.947174 8.072329 
1 1 1   -7    4    4 o  321.675   4.4316  1352.52   37.228  1340.69   52.255  1364.71   53.051  320.103   6.2509  322.953   6.2902 -2.850647 8.867939 
1 1 1   -7    4    5 o  167.156   4.2770  365.208   18.671   0.0000   0.0000  365.208   18.671  ?   ?   167.156   4.2770 0.000000 4.277029 
1 1 1   -7    4    6 o   46.307   3.3398   28.163   4.0118   25.251   5.6251   31.177   5.7232   43.656   5.0257   48.622   4.5606 -4.965687 6.786483 
1 1 1   -7    4    8 o   86.930   4.1225   98.790   9.3588   98.790   9.3588   0.0000   0.0000   86.930   4.1225  ?   ?  0.000000 4.122464 
1 1 1   -7    4    9 o  179.772   3.1525  422.327   14.800  427.555   21.191  417.349   20.680  180.808   4.4879  178.640   4.4327 2.167435 6.307982 
1 1 1   -7    4   11 o  267.642   5.6046  938.985   39.174  938.985   39.174   0.0000   0.0000  267.642   5.6046  ?   ?  0.000000 5.604624 
1 1 1   -7    4   12 o  141.772   2.9488  262.806   10.918  269.599   16.023  256.920   14.917  143.485   4.2759  140.088   4.0773 3.396469 5.908315 
1 1 1   -7    4   13 f  124.138   2.8536  201.541   9.2511  199.616   13.467  203.262   12.730  123.431   4.1777  124.579   3.9129 -1.148094 5.723991 
1 1 1   -7    4   14 f   35.391   4.2809   16.662   3.8761   16.350   6.0309   16.882   5.0595   34.593   6.9174   35.391   5.6653 -0.7974510 8.941268 
1 1 1   -7    4   15 o   20.079   6.0712   5.3517   3.4541   6.9723   5.7181   4.4207   4.3341   23.586   7.8925   19.490   6.8594 4.096113 10.45675 
1 1 1   -7    4   16 o  139.414   2.9959  254.472   10.908  243.350   15.674  264.917   15.189  136.122   4.4091  142.082   4.0935 -5.960541 6.016428 
1 1 1   -7    4   17 o   28.343   4.1468   10.768   2.9786   2.1823   5.6822   14.021   3.4977   18.747   7.5515   32.403   4.2346 -13.65656 8.657755 
1 1 1   -7    4   18 o   91.203   2.7673  108.910   6.5912  112.105   10.851  107.043   8.2973   92.325   4.5006   90.342   3.5168 1.982384 5.711700 
1 1 1   -7    4   19 o  144.087   2.9419  272.001   11.070  257.074   16.401  284.491   15.003  139.765   4.4933  147.170   3.9035 -7.405029 5.952080 
1 1 1   -7    4   20 o  100.090   2.8476  131.288   7.4433  134.376   12.364  129.533   9.3218  100.946   4.6899   99.311   3.5943 1.634712 5.908786 
1 1 1   -7    4   21 o   83.655   2.9120   91.788   6.3617   96.856   10.823   89.113   7.8634   85.460   4.8698   82.322   3.6577 3.138199 6.090457 
1 1 1   -7    4   22 o   48.107   3.4478   30.602   4.3028   18.770   7.6609   36.054   5.2005   36.455   8.2406   52.162   3.8448 -15.70703 9.093356 
1 1 1   -7    4   23 o   92.931   2.9817  113.613   7.2364  101.405   11.544  121.516   9.2879   87.037   5.1009   95.915   3.7080 -8.877693 6.306191 
1 1 1   -7    4   24 o   25.694   5.0044   9.1474   3.2373   6.3933   6.7915   9.9571   3.6826   23.080   8.5240   26.715   5.4627 -3.634619 10.12421 
1 1 1   -7    4   25 o   20.491   5.5526   5.9134   3.0453  -4.6172   6.3910   9.0067   3.4639   14.837   6.8861   25.304   5.4059 -10.46657 8.754596 
1 1 1   -7    4   26 o   18.399   5.4984   4.7395   2.8453   5.0040   5.8625   4.6580   3.2543   20.646   7.8564   18.427   5.9431 2.218987 9.851076 
1 1 1   -7    4   27 o   52.626   3.2889   37.183   4.4974   27.282   6.4787   46.392   6.2481   43.772   5.8113   58.360   4.1262 -14.58841 7.127139 
1 1 1   -7    4   28 o   40.937   3.6871   22.860   3.8996   15.506   5.3640   31.103   5.6791   32.148   6.6099   47.227   4.6657 -15.07839 8.090652 
1 1 1   -7    4   29 o   24.428   5.4663   8.8489   3.4001   2.1769   4.7688   15.748   4.8492   16.311   6.7822   32.503   5.9313 -16.19198 9.009867 
1 1 1   -7    4   30 o   27.421   4.9693   11.015   3.4275   3.4436   4.6708   19.849   5.0452   17.150   6.8682   36.645   5.4369 -19.49466 8.759730 
1 1 1   -7    5    1 o  149.342   2.9678  291.358   11.575  287.335   16.262  295.488   16.479  148.273   4.1997  150.362   4.1965 -2.089096 5.937005 
1 1 1   -7    5    2 o  180.686   3.1656  426.525   14.937  427.693   21.213  425.377   21.038  180.885   4.4905  180.396   4.4656 0.4893036 6.332942 
1 1 1   -7    5    3 o  265.322   3.8944  919.959   26.984  929.120   38.527  911.138   37.805  266.528   5.5351  263.940   5.4847 2.587769 7.792268 
1 1 1   -7    5    4 o  185.475   4.5072  449.713   21.832  449.713   21.832   0.0000   0.0000  185.475   4.5072  ?   ?  0.000000 4.507179 
1 1 1   -7    5    5 o  136.966   2.8941  245.079   10.352  237.866   14.423  252.742   14.867  134.902   4.0939  139.056   4.0938 -4.154297 5.789595 
1 1 1   -7    5    6 o  298.436   4.2268  1164.29   32.943  1169.45   46.751  1159.20   46.426  298.927   5.9887  297.615   5.9733 1.311890 8.458467 
1 1 1   -7    5    8 o  136.341   2.9395  242.896   10.466  244.199   14.991  241.657   14.619  136.657   4.2006  135.948   4.1178 0.7092743 5.882271 
1 1 1   -7    5    9 o  221.571   3.5175  641.805   20.354  658.220   29.638  627.154   28.000  224.244   5.0610  218.906   4.8979 5.338684 7.042933 
1 1 1   -7    5   10 o   60.411   3.3688   47.867   5.2936   44.003   7.7516   51.244   7.2465   57.725   5.1977   62.411   4.4758 -4.685455 6.859197 
1 1 1   -7    5   11 o   80.303   3.0836   84.323   6.4667   77.299   9.1923   91.206   9.0991   76.680   4.6118   83.361   4.1930 -6.680702 6.233000 
1 1 1   -7    5   12 o   14.480   5.9504   0.8632   3.6122   3.4625   5.7626  -0.8192   4.6361   20.073   7.7514   14.779   6.4297 5.294126 10.07099 
1 1 1   -7    5   13 o   61.613   3.2612   49.827   5.2286   50.680   8.0167   49.196   6.8976   61.925   4.9998   61.096   4.3515 0.8290138 6.628253 
1 1 1   -7    5   14 o  137.796   2.9665  248.512   10.675  250.068   15.806  247.207   14.475  138.037   4.3847  137.298   4.0371 0.7391357 5.960225 
1 1 1   -7    5   15 o  137.134   3.0041  246.202   10.759  251.722   16.124  241.772   14.444  138.445   4.4595  135.746   4.0745 2.699387 6.040637 
1 1 1   -7    5   16 o  190.250   3.2295  474.224   16.045  501.625   24.998  455.025   20.925  195.239   4.9028  186.114   4.3051 9.124313 6.524654 
1 1 1   -7    5   17 o   21.305   5.2554   6.2204   2.9059  -5.0410   5.9913   9.6844   3.3229   14.407   6.6796   26.703   4.9472 -12.29606 8.312155 
1 1 1   -7    5   18 o  142.816   2.9513  267.215   11.007  277.681   17.304  260.101   14.266  145.253   4.5616  140.733   3.8817 4.520020 5.989639 
1 1 1   -7    5   19 o  197.159   3.3609  510.017   17.305  488.135   25.053  529.982   23.931  192.330   4.9880  200.574   4.5688 -8.244141 6.764111 
1 1 1   -7    5   20 o   66.154   3.1063   57.424   5.3665   54.093   9.4663   59.001   6.5144   63.584   5.7635   66.881   3.7448 -3.296741 6.873243 
1 1 1   -7    5   21 o   26.111   5.0521   9.3328   3.3204   13.588   7.3913   8.2569   3.7165   31.100   8.7385   24.419   5.8950 6.681116 10.54099 
1 1 1   -7    5   22 o   54.428   3.3389   39.145   4.7230   45.180   9.2926   37.043   5.4841   57.678   6.2702   52.802   4.0069 4.875854 7.441190 
1 1 1   -7    5   23 o   33.304   4.3092   14.984   3.6600   11.537   7.7802   15.963   4.1476   28.590   9.1860   34.270   4.7631 -5.680016 10.34741 
1 1 1   -7    5   24 o   74.542   5.5127   75.768   10.655   75.768   10.655   0.0000   0.0000   74.542   5.5127  ?   ?  0.000000 5.512662 
1 1 1   -7    5   25 o   51.790   3.4543   35.844   4.6452   27.846   7.9625   39.970   5.7192   43.961   7.1839   54.475   4.0491 -10.51425 8.246454 
1 1 1   -7    5   26 o   27.452   4.8399   10.576   3.3431   5.4713   6.1171   12.750   3.9920   21.086   8.0249   30.023   5.2844 -8.936502 9.608559 
1 1 1   -7    5   27 o   61.564   3.1133   50.829   4.9891   32.684   6.7055   73.328   7.4670   48.017   5.4436   73.433   3.9078 -25.41590 6.700992 
1 1 1   -7    5   30 o   10.881   4.9279  -1.0382   3.0129   2.7284   4.7106  -3.6458   3.9194   16.424   6.7775   10.841   5.1430 5.583475 8.507958 
1 1 1   -7    6    1 o  241.384   3.7155  761.416   23.422  731.151   31.987  796.398   34.390  236.451   5.1801  246.765   5.3365 -10.31340 7.437125 
1 1 1   -7    6    2 o   72.421   2.9653   68.519   5.6082   66.515   7.8891   70.566   7.9739   71.207   4.2620   73.357   4.1796 -2.150085 5.969387 
1 1 1   -7    6    3 o  471.375   6.0850  2907.79   74.907  2846.98  103.317  2975.18  108.760  465.931   8.4910  476.243   8.7447 -10.31219 12.18881 
1 1 1   -7    6    4 f  141.884   2.9890  263.010   11.075  254.331   15.364  272.398   15.979  139.484   4.2179  144.353   4.2387 -4.868683 5.979753 
1 1 1   -7    6    5 o  156.984   3.0540  321.996   12.520  322.052   17.717  321.941   17.696  156.949   4.3225  156.922   4.3182 0.2687073E-01 6.109914 
1 1 1   -7    6    6 o  327.470   4.5331  1402.39   38.767  1421.72   55.670  1384.18   54.018  329.461   6.4703  325.098   6.3625 4.362518 9.074485 
1 1 1   -7    6    7 o  119.284   2.9551  185.929   9.2055  191.547   13.423  180.941   12.649  121.026   4.2469  117.632   4.1174 3.393242 5.915144 
1 1 1   -7    6    8 o  222.755   3.5444  648.723   20.619  657.766   29.677  640.285   28.667  224.156   5.0697  221.169   4.9632 2.986832 7.094764 
1 1 1   -7    6    9 o  163.122   4.3277  348.247   18.436   0.0000   0.0000  348.247   18.436  ?   ?   163.122   4.3277 0.000000 4.327672 
1 1 1   -7    6   10 o  170.476   3.1750  380.061   14.135  393.975   20.841  368.209   19.235  173.424   4.6018  167.681   4.3926 5.743073 6.361720 
1 1 1   -7    6   11 o   97.884   2.9531  125.311   7.5489  140.543   11.585  114.069   9.9520  103.571   4.2830   93.322   4.0835 10.24889 5.917721 
1 1 1   -7    6   12 o  121.608   4.0543  193.817   12.876   0.0000   0.0000  193.817   12.876  ?   ?   121.608   4.0543 0.000000 4.054315 
1 1 1   -7    6   13 o  105.069   2.9829  144.486   8.1848  135.397   11.960  152.493   11.225  101.559   4.5093  107.842   3.9858 -6.283691 6.018338 
1 1 1   -7    6   14 f   91.176   3.0145  108.833   7.1778  112.283   10.922  106.210   9.5230   92.458   4.5235   89.975   4.0528 2.483162 6.073472 
1 1 1   -7    6   15 o   77.785   3.1267   79.255   6.3516   67.182   9.2656   89.959   8.7238   71.269   5.0101   82.785   4.0352 -11.51601 6.433048 
1 1 1   -7    6   16 o   84.785   2.8130   94.126   6.2284  115.240   11.091   84.401   7.5274   93.606   4.5371   80.215   3.5933 13.39039 5.787667 
1 1 1   -7    6   17 o  120.338   3.0156  189.741   9.4770  151.891   13.598  225.486   13.215  107.378   4.8493  131.042   3.8615 -23.66366 6.198943 
1 1 1   -7    6   18 o   82.321   2.9322   88.803   6.3038  112.694   11.611   78.819   7.5064   92.334   4.8321   77.473   3.7101 14.86043 6.092151 
1 1 1   -7    6   19 o  165.905   3.2451  361.225   14.060  321.790   20.085  399.122   19.689  156.075   4.9276  174.048   4.3317 -17.97345 6.560843 
1 1 1   -7    6   20 o   32.736   4.4591   14.400   3.7130   21.508   8.1534   12.540   4.1706   39.174   8.2313   30.294   5.4731 8.880676 9.884764 
1 1 1   -7    6   21 o  108.786   3.1010  155.545   8.8098  136.603   13.667  169.011   11.523  101.229   5.1873  113.183   3.8985 -11.95377 6.488938 
1 1 1   -7    6   22 o   33.497   4.3257   15.130   3.6957   18.407   8.0375   14.252   4.1617   35.690   8.7020   32.296   5.1039 3.393040 10.08835 
1 1 1   -7    6   23 o   43.910   3.8405   25.805   4.3597   16.686   8.3122   29.266   5.1206   33.497   9.2139   46.660   4.2488 -13.16308 10.14632 
1 1 1   -7    6   24 o   53.818   3.4496   38.635   4.8228   32.489   8.8754   41.210   5.7450   47.575   7.3828   55.393   3.9982 -7.817978 8.395911 
1 1 1   -7    6   26 f   21.535   6.8211   6.7771   4.3017   0.0000   0.0000   6.7771   4.3017  ?   ?    21.535   6.8211 0.000000 6.821092 
1 1 1   -7    6   27 o   37.287   6.3107   20.581   5.9259   20.581   5.9259   0.0000   0.0000   37.287   6.3107  ?   ?  0.000000 6.310704 
1 1 1   -7    6   28 o   30.336   4.7543   13.195   3.6428   4.3703   5.2380   21.461   5.0696   18.654   7.3364   38.540   5.1671 -19.88594 8.973332 
1 1 1   -7    6   29 f   27.224   5.3775   11.097   3.6876   4.6379   5.2187   17.537   5.2114   18.575   7.3173   33.803   6.1292 -15.22767 9.545144 
1 1 1   -7    7    1 o   27.099   5.5388   9.9593   3.7875   8.5132   5.3920   11.368   5.3213   25.354   7.5675   28.889   7.1031 -3.534931 10.37883 
1 1 1   -7    7    2 o  410.330   5.4325  2202.80   58.214  2140.16   79.721  2274.36   85.206  404.088   7.5544  416.506   7.8335 -12.41833 10.88268 
1 1 1   -7    7    3 o  120.089   2.9597  188.423   9.2820  181.933   12.919  195.349   13.345  117.966   4.1933  122.239   4.1804 -4.272728 5.921170 
1 1 1   -7    7    4 o   48.783   3.8248   31.299   4.8337   37.005   7.1164   26.411   6.5860   52.927   5.2165   44.547   5.7987 8.380009 7.799788 
1 1 1   -7    7    5 o  248.635   3.7833  808.151   24.566  802.032   34.598  814.372   34.886  247.549   5.3517  249.445   5.3553 -1.896591 7.571029 
1 1 1   -7    7    6 o  362.929   4.9143  1723.72   46.578  1725.17   66.093  1722.28   65.650  362.677   6.9782  362.383   6.9371 0.2940063 9.839622 
1 1 1   -7    7    7 o   33.767   4.9330   15.241   4.2217   15.129   6.2188   15.336   5.7496   33.297   7.3485   33.590   6.7879 -0.2927208 10.00385 
1 1 1   -7    7    8 o   55.072   3.5835   39.837   5.1257   39.834   7.6934   39.839   6.8735   54.859   5.4418   54.940   4.8400 -0.8113480E-01 7.282789 
1 1 1   -7    7    9 o  224.505   3.5893  659.474   21.044  645.622   29.538  673.752   29.988  221.905   5.0970  226.693   5.0655 -4.788483 7.186029 
1 1 1   -7    7   10 o   57.081   3.5609   42.812   5.2818   36.730   7.4716   48.888   7.4675   52.601   5.5215   60.877   4.7343 -8.276268 7.273289 
1 1 1   -7    7   11 o  161.146   3.1468  339.849   13.243  342.658   19.252  337.326   18.245  161.610   4.5615  160.382   4.3561 1.228882 6.307391 
1 1 1   -7    7   12 o  110.616   4.4718  160.619   12.918  160.619   12.918   0.0000   0.0000  110.616   4.4718  ?   ?  0.000000 4.471800 
1 1 1   -7    7   13 o   88.992   3.0949  103.699   7.1926  103.035   10.842  104.222   9.6127   88.421   4.7121   89.119   4.1303 -0.6978836 6.266006 
1 1 1   -7    7   14 o  155.577   3.1872  317.086   12.950  323.270   19.258  311.983   17.496  156.786   4.7033  154.104   4.3473 2.681808 6.404743 
1 1 1   -7    7   15 o  169.496   3.2883  376.554   14.556  363.900   20.764  388.782   20.410  166.274   4.7818  171.930   4.5457 -5.656448 6.597648 
1 1 1   -7    7   16 o  109.504   2.9257  157.084   8.3667  158.495   13.472  156.198   10.675  109.715   4.7018  109.082   3.7473 0.6326981 6.012417 
1 1 1   -7    7   17 o   66.451   3.1820   57.898   5.5219   62.018   9.9003   56.038   6.6529   68.258   5.6034   65.188   3.9263 3.069557 6.842034 
1 1 1   -7    7   18 o   62.617   3.3204   51.604   5.4102   44.384   9.7595   54.807   6.5005   57.355   6.6385   64.445   3.8805 -7.090603 7.689443 
1 1 1   -7    7   19 o   93.078   3.0900  113.718   7.5110   97.738   11.978  124.074   9.6423   85.678   5.3806   97.094   3.8027 -11.41589 6.588780 
1 1 1   -7    7   20 o   36.188   4.2734   17.535   3.9606   21.807   8.3481   16.294   4.4992   39.292   8.3908   34.675   5.1227 4.616234 9.830963 
1 1 1   -7    7   21 o   82.144   3.2534   88.875   6.9792   70.449   11.271  100.333   8.8882   72.150   6.0373   87.113   3.9069 -14.96301 7.191185 
1 1 1   -7    7   23 o   15.926   6.0125   2.6771   3.4165   0.0000   0.0000   2.6771   3.4165  ?   ?    15.926   6.0125 0.000000 6.012518 
1 1 1   -7    7   24 f   12.663   5.1630   0.9818   2.6930  -4.2866   6.4606   2.0898   2.9627   14.972   6.9399   14.496   5.5686 0.4761982 8.897845 
1 1 1   -7    7   25 o   32.670   4.3866   14.751   3.6480   12.005   6.8164   15.853   4.3184   27.772   8.5549   33.586   5.0823 -5.814577 9.950723 
1 1 1   -7    7   26 o   38.726   3.8079   20.522   3.8013   14.669   5.6258   25.440   5.1566   30.966   7.1072   42.666   4.7063 -11.69976 8.524115 
1 1 1   -7    7   27 o   53.800   5.2257   41.411   7.2495   41.411   7.2495   0.0000   0.0000   53.800   5.2257  ?   ?  0.000000 5.225702 
1 1 1   -7    7   28 o   23.177   5.8833   8.2491   3.5672   7.9059   5.3109   8.5312   4.8150   22.103   7.6038   22.942   7.2105 -0.8392296 10.47899 
1 1 1   -7    7   29 o   26.559   5.6568   10.792   3.8033   1.9094   5.3420   19.922   5.4161   16.242   6.9834   36.061   5.9593 -19.81916 9.180534 
1 1 1   -7    8    1 o  287.092   4.1877  1077.67   31.397  1068.78   44.038  1086.86   44.776  285.717   5.9020  288.117   5.9508 -2.400482 8.381272 
1 1 1   -7    8    2 o  121.828   3.0857  193.950   9.8175  204.487   14.367  184.720   13.446  125.045   4.3996  118.850   4.3323 6.194725 6.174578 
1 1 1   -7    8    3 o  294.166   4.2436  1131.66   32.601  1129.84   46.128  1133.47   46.080  293.702   6.0140  294.176   5.9981 -0.4732971 8.493848 
1 1 1   -7    8    4 o  125.564   3.0782  206.053   10.094  206.425   14.452  205.698   14.104  125.619   4.4054  125.403   4.3066 0.2163849 6.160729 
1 1 1   -7    8    5 o  121.969   3.0810  194.449   9.8137  201.825   14.270  187.830   13.518  124.196   4.3998  119.817   4.3200 4.378792 6.166111 
1 1 1   -7    8    6 o  120.159   3.0345  188.741   9.5220  189.870   13.791  187.713   13.164  120.443   4.3844  119.768   4.2086 0.6748505 6.077461 
1 1 1   -7    8    7 o  212.804   3.5206  592.389   19.566  597.350   28.272  587.830   27.105  213.487   5.0710  211.805   4.9002 1.681870 7.051694 
1 1 1   -7    8    8 o   26.170   6.3385   9.3637   4.2861   16.874   6.7908   4.3912   5.5258   35.107   7.6251   20.724   7.6818 14.38274 10.82372 
1 1 1   -7    8    9 o  152.680   4.3797  305.578   17.463   0.0000   0.0000  305.578   17.463  ?   ?   152.680   4.3797 0.000000 4.379694 
1 1 1   -7    8   10 o  143.781   3.1178  270.566   11.707  264.458   16.781  276.359   16.340  141.967   4.5261  145.159   4.3105 -3.192001 6.250299 
1 1 1   -7    8   11 o  100.941   3.1012  133.395   8.1752  135.374   12.295  131.827   10.945  101.524   4.6373  100.239   4.1811 1.284454 6.243919 
1 1 1   -7    8   12 f  117.466   3.1172  180.693   9.5625  180.262   14.165  181.055   12.962  117.123   4.6310  117.442   4.2263 -0.3195190 6.269531 
1 1 1   -7    8   13 o   88.802   3.2358  103.323   7.5042  101.987   11.759  104.241   9.7472   87.850   5.1478   89.093   4.1893 -1.242867 6.637053 
1 1 1   -7    8   14 o   23.484   6.7367   7.4891   4.3466   14.254   7.2008   3.6115   5.4518   32.060   8.4726   19.762   7.5629 12.29792 11.35705 
1 1 1   -7    8   15 o  157.850   3.1264  326.572   12.888  335.511   20.142  320.374   16.771  159.583   4.8331  156.132   4.1130 3.450180 6.346295 
1 1 1   -7    8   16 o   61.959   3.2988   50.494   5.3186   50.849   9.4712   50.330   6.4277   61.680   5.9539   61.752   4.0074 -0.7257462E-01 7.176883 
1 1 1   -7    8   17 o   85.978   3.1286   96.963   7.0246   89.547   11.642  101.209   8.8087   82.071   5.4632   87.739   3.8444 -5.667694 6.680274 
1 1 1   -7    8   18 o   20.437   8.0874   3.3077   6.4020  -4.2603   8.5883   12.772   9.6043   18.376   8.3214   30.897   10.225 -12.52061 13.18313 
1 1 1   -7    8   20 o   25.013   6.9735   8.7352   4.7263   0.0000   0.0000   8.7352   4.7263  ?   ?    25.013   6.9735 0.000000 6.973537 
1 1 1   -7    8   21 o   12.870   5.2514   0.9092   2.7887   7.3385   7.8604  -0.0166   2.9828   24.719   9.1621   12.230   5.2372 12.48920 10.55333 
1 1 1   -7    8   22 o   78.668   3.2920   81.979   6.7633   60.052   10.981   95.380   8.5847   65.733   6.4813   84.618   3.8848 -18.88512 7.556410 
1 1 1   -7    8   23 o   36.153   4.1833   17.770   3.8767   6.8688   7.6508   21.535   4.4967   23.610   8.9772   39.762   4.4044 -16.15181 9.999468 
1 1 1   -7    8   24 o   49.029   3.7143   32.459   4.7205   29.850   8.4049   33.662   5.7053   44.899   7.4277   49.582   4.4537 -4.682804 8.660602 
1 1 1   -7    8   25 o   33.457   4.3802   15.559   3.7352   9.3456   5.8647   19.799   4.8450   24.623   7.9821   37.434   5.0879 -12.81076 9.465774 
1 1 1   -7    8   26 o   68.767   4.3231   65.510   7.7242   0.0000   0.0000   65.510   7.7242  ?   ?    68.767   4.3231 0.000000 4.323055 
1 1 1   -7    8   27 o   43.549   6.0961   28.546   6.7430   28.546   6.7430   0.0000   0.0000   43.549   6.0961  ?   ?  0.000000 6.096088 
1 1 1   -7    8   28 o   20.131   6.0866   6.3358   3.4717   4.3995   4.9453   8.2174   4.8750   18.068   7.1213   22.278   7.2805 -4.209919 10.18422 
1 1 1   -7    9    1 o  184.433   3.3587  444.663   16.177  431.599   22.432  458.821   23.352  181.604   4.7298  187.240   4.7757 -5.635544 6.721466 
1 1 1   -7    9    2 o  113.355   3.1053  167.954   9.1926  154.709   12.782  182.144   13.230  108.732   4.5013  117.991   4.2936 -9.258934 6.220689 
1 1 1   -7    9    3 o   79.965   3.2130   83.595   6.7096   93.322   10.130   75.992   8.9562   84.309   4.6182   76.062   4.5293 8.246918 6.468563 
1 1 1   -7    9    4 o  173.286   3.2754  392.638   14.823  391.417   21.131  393.820   20.798  172.891   4.6800  173.430   4.5920 -0.5390015 6.556592 
1 1 1   -7    9    5 o   56.106   4.0102   41.410   5.8371   31.965   8.3575   50.405   8.1560   48.866   6.7273   61.805   5.0986 -12.93887 8.441140 
1 1 1   -7    9    6 o  210.687   3.5568  580.842   19.570  593.394   28.552  569.722   26.875  212.706   5.1400  208.456   4.9368 4.250198 7.126861 
1 1 1   -7    9    7 o  147.203   3.1921  283.496   12.271  275.058   17.584  291.506   17.133  144.837   4.6489  149.137   4.3990 -4.300034 6.400236 
1 1 1   -7    9    8 f  223.836   3.6764  656.198   21.491  646.126   30.453  666.189   30.332  221.762   5.2584  225.205   5.1574 -3.443008 7.365373 
1 1 1   -7    9    9 o   93.183   3.1395  113.665   7.6399  113.867   11.363  113.498   10.321   93.005   4.6935   93.017   4.2487 -0.1266479E-01 6.330939 
1 1 1   -7    9   10 o  126.729   3.1345  210.297   10.374  200.304   14.979  219.508   14.381  123.476   4.6453  129.322   4.2581 -5.846741 6.301608 
1 1 1   -7    9   11 o  121.741   3.1486  194.116   10.010  196.056   14.838  192.495   13.561  122.129   4.6523  121.075   4.2889 1.054405 6.327599 
1 1 1   -7    9   12 f   60.980   3.6337   48.944   5.7604   46.934   9.0690   50.303   7.4582   59.316   5.9342   61.669   4.6655 -2.353249 7.548619 
1 1 1   -7    9   13 o   72.621   4.5757   69.657   8.6335   0.0000   0.0000   69.657   8.6335  ?   ?    72.621   4.5757 0.000000 4.575662 
1 1 1   -7    9   14 o   84.410   3.4390   93.467   7.5809   78.818   10.711  108.170   10.731   77.082   5.3542   90.539   4.5529 -13.45657 7.028244 
1 1 1   -7    9   17 o   75.678   3.4515   75.271   6.8213   83.053   12.462   71.941   8.1509   78.731   6.1086   73.743   4.2504 4.987404 7.441894 
1 1 1   -7    9   18 o   76.099   3.2614   76.123   6.4815   79.869   11.734   74.478   7.7752   77.171   5.8664   75.048   3.9814 2.122551 7.089854 
1 1 1   -7    9   19 o   28.782   5.2501   11.369   3.8009   24.084   9.0007   8.6097   4.1931   41.101   8.6589   24.828   6.4195 16.27248 10.77895 
1 1 1   -7    9   20 o  124.231   3.2572  203.661   10.567  169.970   15.668  231.772   14.312  112.503   5.3330  132.097   4.1488 -19.59387 6.756723 
1 1 1   -7    9   21 o   24.290   5.6665   8.3269   3.5287  -1.3699   7.9293   10.722   3.9403   18.537   8.2231   27.627   5.6519 -9.090277 9.978145 
1 1 1   -7    9   22 o   32.610   4.6994   14.634   3.8865   7.0086   7.9008   17.069   4.4640   23.922   9.1163   35.152   5.0040 -11.22993 10.39939 
1 1 1   -7    9   23 o   72.202   3.3285   69.568   6.2762   54.179   10.057   79.384   8.0322   61.765   6.3242   76.652   4.0266 -14.88716 7.497285 
1 1 1   -7    9   24 o   13.002   5.3152   1.1317   2.8637   5.7818   6.0996  -0.1831   3.2434   21.081   8.0157   12.309   5.3660 8.772606 9.646039 
1 1 1   -7    9   25 o   26.953   4.7491   10.369   3.2207   9.7810   5.4302   10.688   4.0002   24.878   7.6310   26.818   5.8741 -1.940069 9.630052 
1 1 1   -7    9   26 o   22.625   5.8180   7.7621   3.4569   1.5007   4.9335   13.801   4.8452   15.841   6.7583   29.974   6.3852 -14.13318 9.297612 
1 1 1   -7    9   27 o   16.024   5.8628   3.5273   3.2015   2.2287   4.8513   4.5292   4.2611   16.065   6.7707   17.858   6.7207 -1.793789 9.539981 
1 1 1   -7    9   28 o   25.981   7.7198   11.807   5.6207   11.807   5.6207   0.0000   0.0000   25.981   7.7198  ?   ?  0.000000 7.719792 
1 1 1   -7   10    1 o  147.076   3.2162  282.863   12.353  275.953   17.360  289.951   17.582  145.161   4.5795  148.802   4.5245 -3.641525 6.437571 
1 1 1   -7   10    2 o  186.512   3.4294  455.028   16.704  467.492   24.177  443.645   23.106  188.876   4.9015  184.008   4.8082 4.867874 6.866130 
1 1 1   -7   10    3 o  139.298   3.1855  253.783   11.588  248.914   16.424  258.609   16.353  137.836   4.5627  140.506   4.4565 -2.669418 6.378026 
1 1 1   -7   10    4 o   50.990   4.1017   34.270   5.4157   26.526   7.8084   41.448   7.5178   44.359   6.9703   55.968   5.2031 -11.60862 8.698089 
1 1 1   -7   10    5 o  111.059   3.1971  161.380   9.2726  166.395   13.658  157.092   12.629  112.645   4.6429  109.473   4.4174 3.171921 6.408574 
1 1 1   -7   10    6 o   87.309   3.2870   99.776   7.4947   91.264   10.664  108.085   10.536   83.233   4.9278   90.781   4.4440 -7.547478 6.635702 
1 1 1   -7   10    7 o  160.341   3.2833  336.607   13.748  319.277   19.253  354.638   19.639  155.934   4.7279  164.371   4.5750 -8.437515 6.579017 
1 1 1   -7   10    8 o   24.169   6.7255   7.9488   4.4004   8.1853   7.0692   7.7993   5.6225   25.735   8.7747   24.464   7.8036 1.270956 11.74272 
1 1 1   -7   10    9 o   70.216   3.5803   64.791   6.5435   55.458   9.5559   73.030   8.9788   64.609   5.7228   74.404   4.6441 -9.795326 7.370047 
1 1 1   -7   10   10 o  104.627   3.1750  143.403   8.6754  136.152   12.605  149.928   11.958  101.745   4.7440  106.839   4.2858 -5.093918 6.393251 
1 1 1   -7   10   11 o   71.860   3.4760   67.716   6.5231   65.596   9.8821   69.353   8.6839   70.310   5.4239   72.464   4.6128 -2.153534 7.120113 
1 1 1   -7   10   14 o   77.402   3.1193   78.558   6.3052  104.328   11.904   68.507   7.4338   88.732   5.1592   72.082   3.9643 16.65018 6.506367 
1 1 1   -7   10   15 o   94.059   3.1485  116.073   7.7340  125.712   13.403  111.261   9.4696   97.327   5.2930   91.964   3.9429 5.362625 6.600204 
1 1 1   -7   10   16 o  214.257   3.7280  604.077   20.860  558.777   29.747  647.905   29.260  205.106   5.5535  221.174   5.0657 -16.06758 7.516832 
1 1 1   -7   10   17 o   47.257   3.9275   29.644   4.8032   33.472   9.8697   28.456   5.4983   49.096   7.9712   46.148   4.6244 2.947456 9.215494 
1 1 1   -7   10   18 o   76.287   3.3030   76.630   6.5804   74.152   11.864   77.731   7.9083   74.037   6.1930   76.593   3.9673 -2.556213 7.354801 
1 1 1   -7   10   19 o  125.974   3.2568  209.390   10.714  198.702   17.006  216.425   13.797  121.647   5.3532  127.666   4.1382 -6.018898 6.766182 
1 1 1   -7   10   20 f   44.095   4.1025   26.151   4.6701   18.046   8.9019   29.228   5.4856   34.574   9.5454   46.477   4.5789 -11.90302 10.58682 
1 1 1   -7   10   21 o   30.922   4.8589   13.226   3.7943   8.3828   8.0136   14.626   4.3078   25.133   9.2634   32.399   5.2726 -7.266680 10.65887 
1 1 1   -7   10   22 o   52.448   3.7215   37.052   5.0642   23.360   8.3224   45.104   6.3818   39.152   8.3918   57.620   4.2715 -18.46852 9.416371 
1 1 1   -7   10   23 o   34.413   4.5183   16.465   3.9625   4.9789   6.9056   22.104   4.8382   20.932   8.3624   39.828   4.7450 -18.89567 9.614860 
1 1 1   -7   10   24 o   14.251   5.3795   2.3190   2.7349   1.9891   5.0581   2.4553   3.2510   16.614   6.9529   15.037   5.8177 1.577597 9.065834 
1 1 1   -7   10   25 o   45.768   3.7391   28.857   4.4301   19.781   6.1826   38.435   6.3510   35.695   6.8818   52.087   4.7202 -16.39170 8.345025 
1 1 1   -7   10   26 o   32.368   4.8812   15.294   3.9978   8.3220   5.3211   24.330   6.0578   22.382   7.6130   39.976   5.9868 -17.59438 9.685009 
1 1 1   -7   10   27 o   12.492   5.4604   0.2496   3.3782  -3.5290   5.0915   3.2210   4.5151   12.565   5.9312   16.503   6.7020 -3.938433 8.949659 
1 1 1   -7   11    1 o  156.189   3.2924  319.206   13.429  301.165   18.459  339.494   19.574  151.553   4.6639  160.909   4.6582 -9.355927 6.591672 
1 1 1   -7   11    2 o   61.837   5.6299   50.661   8.9922   50.661   8.9922   0.0000   0.0000   61.837   5.6299  ?   ?  0.000000 5.629930 
1 1 1   -7   11    3 o  107.015   3.2030  149.878   8.9515  166.406   13.626  137.328   11.873  112.623   4.6327  102.330   4.4430 10.29288 6.418861 
1 1 1   -7   11    4 o  132.631   3.1738  230.247   10.993  241.865   16.447  220.864   14.780  135.751   4.6391  129.762   4.3613 5.988953 6.367326 
1 1 1   -7   11    5 o   78.566   3.4169   80.844   7.0108   70.156   9.9767   91.270   9.8539   72.849   5.2799   83.259   4.5491 -10.41016 6.969330 
1 1 1   -7   11    6 o   60.101   3.8377   47.552   5.9921   57.393   9.1915   40.278   7.9022   65.813   5.3953   55.024   5.5762 10.78861 7.759068 
1 1 1   -7   11    7 o  125.108   3.2563  205.029   10.639  195.329   15.392  213.905   14.723  121.880   4.8357  127.617   4.4175 -5.737717 6.549693 
1 1 1   -7   11   11 o  180.327   3.4832  426.630   16.403  403.610   23.095  450.064   23.302  174.935   5.0553  184.809   4.8281 -9.873932 6.990478 
1 1 1   -7   11   12 o   18.016   7.1265   2.4442   4.9692  -3.8728   7.4224   7.5754   6.6896   17.101   7.7407   24.755   8.5328 -7.653812 11.52074 
1 1 1   -7   11   13 o  140.357   3.4580  258.619   12.675  249.654   18.176  267.106   17.685  137.484   5.0623  142.302   4.7589 -4.818558 6.947961 
1 1 1   -7   11   14 o   30.285   5.0831   12.448   3.8778   14.413   9.4352   12.049   4.2536   32.368   10.081   29.658   5.6990 2.710573 11.58000 
1 1 1   -7   11   15 o  151.064   3.3488  299.921   13.211  272.329   19.809  322.025   17.730  143.253   5.2949  156.186   4.3469 -12.93208 6.850657 
1 1 1   -7   11   16 o   80.362   3.3655   84.956   7.0630   86.916   12.814   84.101   8.4651   80.373   6.1515   79.717   4.0798 0.6557617 7.381502 
1 1 1   -7   11   17 o   52.237   3.8723   36.244   5.2449   29.216   9.9335   38.960   6.1760   45.313   8.7108   54.036   4.4151 -8.723583 9.765780 
1 1 1   -7   11   18 o   66.229   3.5654   58.169   6.1440   45.460   10.760   64.317   7.4840   57.060   7.3950   69.467   4.1442 -12.40732 8.477086 
1 1 1   -7   11   19 o   98.302   3.2382  127.918   8.3131  127.620   14.045  128.078   10.314   96.760   5.5819   97.999   4.0300 -1.239113 6.884598 
1 1 1   -7   11   20 o   65.931   3.5487   58.060   6.0876   41.724   10.481   66.376   7.4783   53.654   7.7012   70.252   4.0939 -16.59887 8.721706 
1 1 1   -7   11   21 o   16.257   5.7432   3.3306   3.0411   1.2048   6.8893   3.8450   3.3892   18.511   7.9440   17.285   6.0670 1.225824 9.995754 
1 1 1   -7   11   22 o   39.738   7.9036   24.283   7.9133   24.283   7.9133   0.0000   0.0000   39.738   7.9036  ?   ?  0.000000 7.903558 
1 1 1   -7   11   23 o   51.117   3.5092   35.506   4.6562   22.034   6.8292   47.208   6.3649   37.918   7.1590   58.500   4.1940 -20.58226 8.297104 
1 1 1   -7   11   24 o   40.272   4.0158   22.543   4.1671   18.284   6.1755   26.104   5.6463   34.086   7.1649   42.541   5.1899 -8.454910 8.847085 
1 1 1   -7   11   25 o   30.836   5.0753   14.009   3.9448   10.857   5.5169   17.307   5.6429   25.295   7.6784   32.969   6.7804 -7.674107 10.24358 
1 1 1   -7   11   26 o   30.298   5.1507   13.753   3.9296   8.2909   5.4035   19.884   5.7251   21.978   7.6636   35.371   6.4349 -13.39265 10.00690 
1 1 1   -7   12    1 o  272.788   4.1598  975.965   29.634  985.329   42.538  967.135   41.308  273.461   5.9564  270.973   5.8374 2.488129 8.339872 
1 1 1   -7   12    2 o   24.347   6.9234   8.0364   4.6109   5.9181   6.7756   9.8635   6.2928   23.340   8.5306   27.127   8.1930 -3.786875 11.82780 
1 1 1   -7   12    3 o  160.981   7.8323  344.240   32.927  344.240   32.927   0.0000   0.0000  160.981   7.8323  ?   ?  0.000000 7.832257 
1 1 1   -7   12    7 f   25.873   7.0047   9.1860   4.8491   5.3884   7.7273   11.653   6.2279   23.657   9.0156   29.087   7.9650 -5.429922 12.03006 
1 1 1   -7   12    8 o   85.795   3.5054   96.553   7.8540  103.448   12.084   91.510   10.335   88.404   5.2577   83.230   4.7747 5.173965 7.102233 
1 1 1   -7   12    9 o   55.132   4.4004   40.240   6.2828   38.539   9.2302   41.708   8.5762   53.447   6.7643   55.821   5.9759 -2.373524 9.025917 
1 1 1   -7   12   10 o  185.440   3.5759  451.407   17.317  442.067   25.047  459.961   23.970  182.959   5.2421  186.752   4.9147 -3.793427 7.185668 
1 1 1   -7   12   11 o   94.507   4.8581  118.137   11.950   0.0000   0.0000  118.137   11.950  ?   ?    94.507   4.8581 0.000000 4.858109 
1 1 1   -7   12   12 o   46.530   5.2418   28.986   6.2586   29.230   9.7581   28.815   8.1575   45.882   8.4554   45.954   7.0202 -0.7155609E-01 10.98981 
1 1 1   -7   12   13 o   13.371   5.5184   0.7213   3.1237 -18.8192   8.3061   3.9403   3.3712   13.112   6.4930   17.840   6.0597 -4.727805 8.881399 
1 1 1   -7   12   14 o   63.244   4.2209   53.021   6.9313   0.0000   0.0000   53.021   6.9313  ?   ?    63.244   4.2209 0.000000 4.220935 
1 1 1   -7   12   15 o   28.107   5.6158   10.896   3.9779   5.1992   9.0873   12.247   4.4243   24.352   9.6359   29.774   5.8986 -5.421373 11.29795 
1 1 1   -7   12   16 o   22.520   6.0271   7.0584   3.6146   2.3067   8.9930   7.9740   3.9475   22.199   9.2788   23.891   6.2539 -1.692070 11.18956 
1 1 1   -7   12   17 o   32.790   4.6544   14.624   3.8738   18.860   8.7784   13.600   4.3168   35.746   9.3109   31.367   5.4686 4.378130 10.79809 
1 1 1   -7   12   18 o   27.293   5.5715   10.467   3.8367   11.110   8.6435   10.309   4.2817   27.999   9.6966   26.903   6.2188 1.096367 11.51938 
1 1 1   -7   12   19 o   51.235   3.8252   35.279   5.0813   24.324   9.4211   39.773   6.0342   39.814   9.2393   54.220   4.2967 -14.40672 10.18949 
1 1 1   -7   12   20 o   45.217   4.0921   27.785   4.7799   14.458   8.0747   34.974   5.9306   30.317   9.3065   50.551   4.5408 -20.23465 10.35518 
1 1 1   -7   12   21 o   30.710   5.0561   13.368   3.9139   14.447   7.5225   12.968   4.5830   29.877   8.9430   29.733   6.1066 0.1438942 10.82907 
1 1 1   -7   12   22 f   20.934   5.7250   6.4955   3.2200   7.7593   5.4772   5.8280   3.9806   22.550   7.7235   19.929   6.5821 2.620619 10.14774 
1 1 1   -7   12   23 o   32.765   4.5747   15.258   3.8076   13.953   6.1095   16.087   4.8688   29.142   7.8513   32.829   5.8957 -3.687222 9.818428 
1 1 1   -7   12   24 o   25.426   5.8616   9.9655   3.8125   10.243   5.4424   9.6983   5.3423   24.597   7.6553   23.994   7.6017 0.6030560 10.78842 
1 1 1   -7   12   25 o   35.407   4.7262   18.371   4.2610   9.6346   6.0050   27.231   6.0472   23.201   8.0795   42.310   5.6113 -19.10970 9.836910 
1 1 1   -7   13    2 o   41.981   5.0008   23.515   5.3747   24.804   8.0604   22.483   7.2122   42.607   7.5190   40.618   7.0551 1.988667 10.31070 
1 1 1   -7   13    3 o   63.698   3.9700   53.456   6.5712   57.219   9.8798   50.472   8.7998   65.583   5.8293   61.624   5.5267 3.958729 8.032770 
1 1 1   -7   13    4 o  183.855   3.5370  443.285   16.983  448.520   24.734  438.615   23.359  184.500   5.1334  182.524   4.9005 1.975693 7.096976 
1 1 1   -7   13    5 o   33.703   6.2543   15.506   5.3020   25.006   8.5151   9.4911   6.7758   42.630   7.9408   26.829   8.5675 15.80068 11.68155 
1 1 1   -7   13    6 o  106.059   3.4058  147.525   9.4333  156.960   14.394  140.422   12.489  109.112   5.0515  103.283   4.6303 5.829010 6.852566 
1 1 1   -7   13    7 o  100.562   3.4736  132.686   9.1225  122.802   13.301  141.464   12.535   96.295   5.3098  103.643   4.6312 -7.347595 7.045701 
1 1 1   -7   13    8 o   46.278   5.0078   28.578   5.9558   34.865   9.2383   24.106   7.7909   50.660   7.1841   41.912   7.3880 8.748283 10.30506 
1 1 1   -7   13    9 o   27.357   7.3169   10.349   5.3292   8.1764   8.2298   11.918   6.9935   26.325   9.4321   29.423   8.5758 -3.097103 12.74784 
1 1 1   -7   13   10 o   58.211   4.4779   44.917   6.7550   33.223   10.084   54.437   9.0981   49.090   8.1518   63.889   5.5067 -14.79918 9.837487 
1 1 1   -7   13   11 o   66.953   4.4196   59.371   7.6841   60.315   11.806   58.677   10.122   66.833   6.8614   66.191   5.9178 0.6419830 9.060822 
1 1 1   -7   13   12 o  131.443   3.2522  226.988   11.164  204.158   17.053  244.111   14.768  124.045   5.2640  136.047   4.1566 -12.00213 6.707273 
1 1 1   -7   13   13 o   69.510   3.5125   63.750   6.3555   53.981   11.204   68.385   7.7172   62.985   6.9259   71.859   4.1297 -8.873234 8.063636 
1 1 1   -7   13   14 o   19.529   8.7644  -3.2840   9.2847  -3.2840   9.2847   0.0000   0.0000   19.529   8.7644  ?   ?  0.000000 8.764418 
1 1 1   -7   13   15 f   35.313   5.4609   17.076   4.8736   7.3883   10.312   19.863   5.5303   26.557   10.337   38.055   5.7433 -11.49824 11.82535 
1 1 1   -7   13   16 o   49.169   3.9721   32.335   5.0569   24.362   9.8063   35.223   5.9023   40.475   9.4492   51.177   4.4608 -10.70287 10.44921 
1 1 1   -7   13   17 o   12.081   5.1774   0.0271   2.9190  -7.4567   8.2725   1.0915   3.1197   16.109   7.5909   13.590   5.5508 2.518784 9.403881 
1 1 1   -7   13   18 o   60.141   3.7143   48.517   5.8050   39.579   10.650   52.295   6.9241   51.770   8.1463   62.176   4.2906 -10.40532 9.207117 
1 1 1   -7   13   19 o   33.383   4.7724   15.493   4.0422   8.1130   7.8446   18.160   4.7165   24.348   9.1275   36.014   5.1625 -11.66550 10.48632 
1 1 1   -7   13   20 o   17.342   5.9579   4.0812   3.2601   5.3047   6.9631   3.7377   3.6894   21.148   8.4135   17.192   6.2932 3.955763 10.50673 
1 1 1   -7   13   21 o   42.278   3.9890   24.659   4.3521   11.719   6.2765   36.641   6.0400   26.835   8.1996   51.199   4.5652 -24.36425 9.384829 
1 1 1   -7   13   22 o   41.079   6.4345   25.611   6.6761   25.611   6.6761   0.0000   0.0000   41.079   6.4345  ?   ?  0.000000 6.434502 
1 1 1   -7   14    1 o   56.411   4.2107   42.048   6.1585   45.488   9.2109   39.266   8.2818   58.316   6.1404   54.177   5.9516 4.138874 8.551386 
1 1 1   -7   14    2 o   80.608   3.6080   85.255   7.5952   91.427   11.470   80.434   10.136   83.076   5.3144   77.966   5.0046 5.110046 7.299929 
1 1 1   -7   14    3 o   15.782   6.7158   0.0935   4.8492  -4.3124   7.4535   3.3272   6.3854   16.942   7.7035   20.542   8.0935 -3.600121 11.17352 
1 1 1   -7   14    4 o   51.830   4.6764   35.663   6.2616   22.809   9.1690   46.897   8.5716   40.411   8.9264   59.305   5.6008 -18.89448 10.53797 
1 1 1   -7   14    5 o  162.344   3.5493  345.932   15.048  368.565   22.616  327.952   20.157  167.082   5.1831  157.702   4.8944 9.380417 7.128762 
1 1 1   -7   14    6 o  111.076   3.5370  161.968   10.260  166.151   15.207  158.474   13.900  112.156   5.1920  109.613   4.8559 2.543503 7.108929 
1 1 1   -7   14    7 o  237.850   4.0050  744.036   24.877  734.646   35.561  753.035   34.813  235.430   5.7839  238.475   5.5899 -3.044998 8.043687 
1 1 1   -7   14    8 o   57.748   4.6378   44.264   6.9354   34.369   10.294   52.488   9.3848   49.929   8.1783   62.647   5.8021 -12.71827 10.02742 
1 1 1   -7   14    9 o   69.555   4.2278   63.981   7.6432   59.188   11.468   67.812   10.252   66.242   6.7225   71.295   5.5499 -5.052620 8.717390 
1 1 1   -7   14   10 o   46.737   5.9222   29.527   7.0662   28.610   10.913   30.188   9.2722   44.873   9.6028   46.684   7.8863 -1.811321 12.42607 
1 1 1   -7   14   11 o   35.216   7.3849   17.333   6.5747   16.534   9.9430   17.953   8.7643   34.157   10.295   35.466   9.3352 -1.308472 13.89698 
1 1 1   -7   14   12 o   28.012   5.8651   10.868   4.1530  -8.6968   9.2972   15.745   4.6418   17.302   8.1196   33.978   5.4127 -16.67611 9.758387 
1 1 1   -7   14   13 o   29.208   5.6336   11.792   4.1414   11.090   9.3804   11.961   4.6156   28.956   10.097   29.280   6.2278 -0.3242016 11.86335 
1 1 1   -7   14   14 o  111.601   5.7267  168.375   16.634  168.375   16.634   0.0000   0.0000  111.601   5.7267  ?   ?  0.000000 5.726688 
1 1 1   -7   14   15 o   32.782   5.2689   14.850   4.3580   13.117   9.3183   15.335   4.9304   30.035   10.075   33.102   5.9207 -3.067429 11.68601 
1 1 1   -7   14   16 o   31.258   5.2331   13.605   4.1208   34.836   10.128   9.3927   4.5111   48.692   8.2602   25.493   6.6912 23.19914 10.63029 
1 1 1   -7   14   17 o   47.453   3.9497   30.426   4.8502   31.430   9.5261   30.075   5.6353   45.829   8.2634   46.870   4.6660 -1.040909 9.489777 
1 1 1   -7   14   18 o   49.862   7.3430   36.760   9.2753   36.760   9.2753   0.0000   0.0000   49.862   7.3430  ?   ?  0.000000 7.342956 
1 1 1   -7   14   19 o   51.977   3.8351   36.844   5.1689   22.469   8.1917   46.353   6.6627   37.415   8.5681   57.924   4.4383 -20.50928 9.649432 
1 1 1   -7   14   20 o   38.681   4.4587   20.993   4.4216   9.0088   6.0926   34.328   6.4268   23.798   8.1460   49.087   5.0873 -25.28851 9.604021 
1 1 1   -7   14   22 o   33.533   4.8876   16.467   4.1543   6.1560   5.6028   29.058   6.1913   20.004   7.6642   44.094   5.4960 -24.08928 9.431077 
1 1 1   -7   14   23 o   13.237   5.6316   1.1018   3.4084   0.0097   5.1247   1.9681   4.5642   14.450   6.4963   15.294   6.5120 -0.8433542 9.198210 
1 1 1   -7   15    1 o   54.526   4.6928   39.455   6.6172   35.324   9.5656   43.245   9.1636   50.945   7.4067   56.758   6.2878 -5.813255 9.715771 
1 1 1   -7   15    2 o  172.597   3.6104  391.127   16.273  397.060   23.771  385.894   22.325  173.372   5.2502  171.009   4.9990 2.363266 7.249453 
1 1 1   -7   15    3 o   14.813   6.6159  -2.0652   5.2233   5.0863   8.0980  -7.1601   6.8352   23.672   9.1754   14.711   6.9223 8.961197 11.49381 
1 1 1   -7   15    4 o   50.522   5.1680   34.069   6.7227   36.421   10.068   32.177   9.0309   51.607   7.7064   48.547   7.3535 3.060352 10.65185 
1 1 1   -7   15    5 o   42.130   5.8931   23.986   6.3063   28.576   9.6063   20.509   8.3599   45.371   8.4173   38.264   8.5780 7.107231 12.01800 
1 1 1   -7   15    6 o   46.399   5.3459   28.868   6.3593   25.867   9.9702   30.926   8.2570   42.873   9.1816   47.672   6.8273 -4.798893 11.44180 
1 1 1   -7   15    7 o  104.695   3.7143  144.181   10.156  150.960   15.283  138.820   13.590  106.526   5.5125  102.405   5.0816 4.121254 7.497342 
1 1 1   -7   15    8 o   43.912   6.0398   26.163   6.7430   25.606   10.550   26.548   8.7674   42.345   9.7429   43.669   7.9820 -1.323761 12.59509 
1 1 1   -7   15    9 f   70.152   4.4449   65.327   8.1011   56.047   11.909   73.320   11.052   64.078   7.2438   73.936   5.7697 -9.858925 9.260791 
1 1 1   -7   15   10 o   26.939   8.2608   10.012   6.3641   7.8551   9.6330   11.683   8.4776   26.696   10.092   29.296   9.6022 -2.599253 13.93006 
1 1 1   -7   15   11 o   77.530   3.5713   79.297   7.2308   69.193   12.859   83.969   8.7442   71.091   7.0178   79.513   4.2262 -8.421417 8.192120 
1 1 1   -7   15   12 o   31.877   5.6452   14.037   4.5274   8.5122   9.5879   15.623   5.1361   26.841   10.085   33.537   6.0885 -6.695627 11.78055 
1 1 1   -7   15   13 o   24.734   6.5425   8.6817   4.2911   18.636   10.671   6.7616   4.6868   35.087   10.685   22.225   7.1284 12.86197 12.84459 
1 1 1   -7   15   14 o   52.135   4.0113   36.507   5.4195   32.826   10.765   37.757   6.2723   46.846   9.1276   52.799   4.5947 -5.953316 10.21884 
1 1 1   -7   15   15 o   16.132   6.0262   2.9052   3.4136   0.0000   0.0000   2.9052   3.4136  ?   ?    16.132   6.0262 0.000000 6.026166 
1 1 1   -7   15   16 o   21.640   6.2841   6.7671   3.7615  -0.6129   8.4687   8.5808   4.1983   19.055   8.4735   24.208   6.5027 -5.152454 10.68105 
1 1 1   -7   15   17 o   61.740   3.6703   51.529   5.8911   44.479   10.339   54.919   7.1686   54.573   7.4492   63.306   4.3627 -8.732990 8.632718 
1 1 1   -7   15   19 o   28.344   6.7533   12.489   4.9277   4.4778   9.8625   15.155   5.6887   21.596   9.3867   31.001   7.1694 -9.404964 11.81146 
1 1 1   -7   15   20 o   17.619   6.1655   4.4821   3.4990  -1.8299   5.3097   9.3271   4.6519   13.971   6.4088   24.076   6.9876 -10.10472 9.481573 
1 1 1   -7   15   21 o   36.168   7.3216   21.691   6.6782   21.691   6.6782   0.0000   0.0000   36.168   7.3216  ?   ?  0.000000 7.321608 
1 1 1   -7   15   22 o   23.589   6.0527   8.9815   3.7471   10.139   5.6225   8.0567   5.0259   23.624   7.8236   21.510   7.3971 2.114317 10.76688 
1 1 1   -7   16    1 o   61.336   4.3630   49.807   6.9431   54.582   10.787   46.430   9.0724   63.689   6.5801   58.848   5.9867 4.841614 8.896002 
1 1 1   -7   16    2 o   26.023   7.8721   9.1983   5.8061   7.0185   9.2749   10.603   7.4454   26.092   9.8930   28.134   8.9805 -2.042690 13.36121 
1 1 1   -7   16    3 o   26.165   8.0550   9.2675   6.0441  -8.4410   9.1204   23.135   8.0708   17.301   8.0944   40.822   7.8557 -23.52160 11.27971 
1 1 1   -7   16    4 f   71.135   4.3449   66.986   8.0329   62.736   12.009   70.427   10.806   68.146   6.8405   72.583   5.7478 -4.436707 8.934739 
1 1 1   -7   16    5 o   43.461   5.9648   25.607   6.5914   37.814   10.852   18.470   8.2974   52.246   8.2254   36.112   8.8640 16.13391 12.09248 
1 1 1   -7   16    6 o   53.300   5.2006   38.062   7.1467   27.412   10.548   47.101   9.7174   43.844   9.4874   58.985   6.4116 -15.14079 11.45073 
1 1 1   -7   16    7 o   91.846   3.9684  111.309   9.5184  103.453   14.126  117.841   12.882   87.686   6.2090   93.991   5.2693 -6.305588 8.143519 
1 1 1   -7   16    8 o   54.784   5.3079   40.348   7.4988   40.027   11.602   40.578   9.8272   53.366   8.6187   54.347   7.0932 -0.9806862 11.16223 
1 1 1   -7   16    9 o   63.691   4.9247   54.327   8.1277   66.787   12.913   46.154   10.459   69.726   7.1952   57.902   7.0633 11.82403 10.08270 
1 1 1   -7   16   10 o   37.184   5.0433   18.798   4.7711   5.3566   9.6501   23.146   5.4889   24.637   9.8703   41.277   5.2078 -16.63976 11.15995 
1 1 1   -7   16   11 o   24.945   6.6346   8.8274   4.3972   7.1377   9.8557   9.2473   4.9133   25.773   10.085   25.494   7.1111 0.2792454 12.34019 
1 1 1   -7   16   12 o   22.205   6.8607   6.9134   4.3802  -3.7886   10.072   9.4095   4.8642   19.656   8.9442   25.556   7.0562 -5.900215 11.39242 
1 1 1   -7   16   13 o   37.472   5.2797   19.475   5.0234   2.5376   10.004   25.185   5.8087   22.455   9.6030   42.669   5.3290 -20.21446 10.98250 
1 1 1   -7   16   14 o   7.4715   3.7181  -6.9959   2.8572   7.4882   9.2151  -8.5364   3.0053   24.727   9.7290   7.2622   3.6436 17.46524 10.38888 
1 1 1   -7   16   16 o   45.231   5.6168   29.272   6.4918   0.0000   0.0000   29.272   6.4918  ?   ?    45.231   5.6168 0.000000 5.616781 
1 1 1   -7   16   17 o   49.771   3.8503   34.014   4.9657   21.608   7.4997   43.698   6.6262   36.667   8.0524   55.898   4.5793 -19.23116 9.263464 
1 1 1   -7   16   18 o   15.275   5.8485   2.7730   3.2614   1.4242   5.5218   3.4957   4.0417   16.390   7.0735   16.824   6.4930 -0.4338531 9.601738 
1 1 1   -7   16   19 o   45.528   4.0301   29.079   4.7421   15.622   6.4848   44.547   6.9522   30.123   8.0775   55.602   4.8360 -25.47922 9.414501 
1 1 1   -7   16   20 o   23.596   6.2331   8.9733   3.8983  -1.2336   5.5580   18.856   5.4691   14.267   6.5492   34.483   6.3056 -20.21575 9.091347 
1 1 1   -7   16   21 o   17.584   6.3922   4.8120   3.7970  -1.6396   5.3798   11.216   5.3597   13.661   6.3322   24.941   7.5676 -11.28044 9.867379 
1 1 1   -7   17    1 o   81.549   4.0346   87.664   8.5924   85.709   12.772   89.280   11.613   79.910   6.1681   81.802   5.4677 -1.892151 8.242593 
1 1 1   -7   17    2 o   41.123   6.5574   23.179   6.8057   30.143   10.480   18.100   8.9497   46.210   9.0078   35.625   9.4605 10.58479 13.06296 
1 1 1   -7   17    3 o   63.342   4.8742   53.491   8.0010   45.329   11.994   60.035   10.739   57.160   8.2759   66.705   6.2373 -9.544998 10.36313 
1 1 1   -7   17    4 o   22.237   8.2037   5.5316   6.2873   5.5159   10.301   5.5409   7.9373   25.598   10.218   23.654   9.1075 1.944757 13.68758 
1 1 1   -7   17    5 o   28.138   8.3014   11.074   6.5179   14.717   10.779   8.9745   8.1834   32.609   10.834   26.675   9.4215 5.933615 14.35787 
1 1 1   -7   17    6 o   99.810   4.0294  131.766   10.503  126.199   15.604  136.378   14.202   96.649   6.2153  100.891   5.4097 -4.241806 8.239820 
1 1 1   -7   17    7 o   48.678   5.9633   32.332   7.4223   23.992   11.713   37.928   9.5944   40.107   10.899   52.290   7.2185 -12.18298 13.07252 
1 1 1   -7   17    8 o   37.945   7.1117   20.297   6.7883   26.598   10.701   16.053   8.7814   42.390   9.8536   33.099   9.5988 9.290123 13.75607 
1 1 1   -7   17    9 o   64.415   3.9121   55.339   6.5498   45.710   12.102   59.328   7.7891   56.378   8.4825   66.477   4.5134 -10.09891 9.608515 
1 1 1   -7   17   10 o   48.962   4.2805   32.329   5.4183   24.840   10.603   34.975   6.3035   40.113   10.122   50.733   4.8154 -10.61980 11.20865 
1 1 1   -7   17   11 o   43.541   4.7196   25.905   5.2807   33.406   11.601   23.945   5.9308   46.458   9.8666   41.464   5.6220 4.994026 11.35587 
1 1 1   -7   17   13 o   23.734   7.4940   8.3310   5.1954   0.0000   0.0000   8.3310   5.1954  ?   ?    23.734   7.4940 0.000000 7.494022 
1 1 1   -7   17   14 o   26.671   6.1204   10.495   4.1726  -0.8980   8.3874   14.242   4.8100   18.476   8.3079   31.175   6.1264 -12.69997 10.32248 
1 1 1   -7   17   15 o   19.480   8.2697   3.0468   7.3212   3.0468   7.3212   0.0000   0.0000   19.480   8.2697  ?   ?  0.000000 8.269663 
1 1 1   -7   17   16 f   24.514   5.5963   8.9688   3.5039   4.9999   6.0974   10.926   4.2815   19.786   7.8727   26.751   6.2425 -6.965073 10.04734 
1 1 1   -7   17   17 o   15.026   5.7604   2.7034   3.1663   4.6775   5.7572   1.8474   3.7912   19.034   7.6244   14.748   6.0823 4.286304 9.753273 
1 1 1   -7   17   18 o   55.332   3.6576   42.554   5.2555   28.548   7.1507   59.009   7.7503   42.451   6.6701   64.011   4.6685 -21.55996 8.141567 
1 1 1   -7   17   19 o   12.288   5.4165   0.1131   3.3873  -5.6533   5.3743   3.9136   4.3631   11.905   5.7463   16.892   6.6791 -4.987556 8.810829 
1 1 1   -7   17   20 o   22.828   6.1069   8.5742   3.7119   7.0767   5.5501   9.7860   4.9928   20.109   7.6461   23.340   7.3435 -3.230717 10.60142 
1 1 1   -7   18    1 o   65.180   4.7092   56.672   7.9621   44.154   11.350   68.799   11.172   56.370   7.9294   71.382   6.0499 -15.01210 9.973801 
1 1 1   -7   18    2 o   33.832   7.7630   16.229   6.7134   27.716   11.326   10.008   8.3355   43.560   10.145   27.602   9.5243 15.95779 13.91542 
1 1 1   -7   18    3 o   62.673   4.9817   52.662   8.0865   46.777   12.540   56.851   10.580   57.585   8.6027   64.623   6.3511 -7.038658 10.69310 
1 1 1   -7   18    4 o   23.370   8.1747   6.9377   6.1507   11.800   9.9220   3.9031   7.8384   29.651   10.382   22.099   8.8808 7.551611 13.66225 
1 1 1   -7   18    5 o   19.136   7.8390   2.2788   6.2445   6.4555   10.195  -0.2290   7.8998   25.714   10.196   19.356   8.4070 6.358295 13.21520 
1 1 1   -7   18    6 o   80.089   4.3210   85.744   9.0040   77.736   13.661   91.895   11.973   74.802   7.0772   82.279   5.6053 -7.476219 9.028123 
1 1 1   -7   18    7 o   55.009   5.5550   41.451   7.8708   32.922   12.199   47.535   10.302   46.403   10.332   58.233   6.9091 -11.82949 12.42895 
1 1 1   -7   18    8 o   16.007   7.3527  -3.9106   7.0206   0.7853   10.442  -7.7843   9.4841   22.023   9.6140   17.372   8.1681 4.651115 12.61531 
1 1 1   -7   18   10 o   78.506   4.5664   83.902   9.3216   76.999   17.768   86.524   10.950   70.147   9.9805   79.151   5.3282 -9.003593 11.31375 
1 1 1   -7   18   11 o   19.182   6.5876   5.0107   3.9854  -1.5200   8.5259   6.8366   4.5083   18.544   8.3538   21.754   6.9928 -3.210243 10.89429 
1 1 1   -7   18   12 o   36.387   5.2657   18.764   4.8583   6.7881   9.0836   23.563   5.7498   23.516   9.5213   40.670   5.5592 -17.15414 11.02543 
1 1 1   -7   18   13 o   14.154   5.9240   1.1342   3.6726 -12.5681   7.6115   5.2924   4.1930   13.089   6.4304   19.334   6.7503 -6.244598 9.322924 
1 1 1   -7   18   14 o   36.006   4.7032   18.410   4.3167   12.332   7.1338   21.920   5.4220   26.935   8.8074   38.787   5.5075 -11.85254 10.38762 
1 1 1   -7   18   15 o   32.071   5.3072   15.137   4.2896   13.720   6.7617   16.092   5.5492   28.107   8.4935   31.940   6.8577 -3.832783 10.91640 
1 1 1   -7   18   16 o   21.914   8.2726   7.9334   6.4673   7.9334   6.4673   0.0000   0.0000   21.914   8.2726  ?   ?  0.000000 8.272578 
1 1 1   -7   18   17 o   24.376   6.0468   9.4843   3.8307   4.6388   5.4307   14.283   5.4043   18.237   7.3698   29.053   7.1672 -10.81573 10.28018 
1 1 1   -7   18   18 o   20.211   6.3760   6.8040   3.7615   4.8704   5.4761   8.5314   5.1757   18.110   7.3707   21.774   7.5055 -3.663927 10.51948 
1 1 1   -7   18   19 o   26.152   6.2853   11.409   4.2395  -4.0713   5.6425   31.477   6.4244   12.668   6.0550   44.795   5.6151 -32.12661 8.257866 
1 1 1   -7   19    1 o   18.006   7.6673   0.6633   6.3279   5.2737   10.328  -2.1076   8.0068   24.987   10.140   18.407   8.2084 6.580393 13.04611 
1 1 1   -7   19    2 o   71.056   4.7666   67.883   8.7939   76.203   13.886   62.313   11.363   73.933   7.2869   67.209   6.5573 6.724174 9.802934 
1 1 1   -7   19    3 o   27.053   8.3262   10.506   6.4584   6.9257   11.155   12.312   7.9210   26.341   10.591   29.125   9.2594 -2.783264 14.06796 
1 1 1   -7   19    4 o   88.779   4.3298  105.538   10.038  112.909   15.870  100.622   12.961   89.994   6.8029   85.658   5.8285 4.336319 8.958299 
1 1 1   -7   19    7 o   42.221   4.3770   24.317   4.7560   35.941   11.677   22.006   5.2075   48.006   9.6489   39.830   5.1252 8.175732 10.92566 
1 1 1   -7   19    8 o   35.173   5.2269   17.341   4.6552   31.935   10.978   14.141   5.1402   44.868   9.6549   31.122   6.5326 13.74675 11.65733 
1 1 1   -7   19    9 o   31.514   5.4011   14.129   4.2851   19.112   9.8162   12.956   4.7629   33.770   10.240   29.719   6.3307 4.050905 12.03910 
1 1 1   -7   19   10 o   49.639   4.3062   33.917   5.5270   17.305   9.7092   41.881   6.7225   31.705   10.270   54.909   4.7343 -23.20391 11.30831 
1 1 1   -7   19   11 o   21.539   6.7298   6.9941   4.2013  -7.3431   7.7429   12.977   5.0016   14.836   7.0918   29.168   6.7063 -14.33161 9.760542 
1 1 1   -7   19   12 o   22.128   6.3952   7.5047   3.9039   4.0099   6.8072   9.2175   4.7655   19.497   8.1047   24.175   7.0885 -4.677994 10.76720 
1 1 1   -7   19   13 f   29.710   5.5325   13.149   4.1346  -0.1252   6.2864   23.268   5.4888   16.101   7.2198   39.799   5.4220 -23.69840 9.029041 
1 1 1   -7   19   14 o   13.298   5.6930   0.7835   3.5225  -4.6733   5.8085   3.9578   4.4301   13.125   6.2366   17.389   6.7735 -4.263937 9.207297 
1 1 1   -7   19   15 o   14.889   6.0896   2.2856   3.7612  -3.1734   5.8414   6.1516   4.9158   13.638   6.4118   19.624   7.2511 -5.985525 9.679320 
1 1 1   -7   19   17 f   30.165   8.3752   17.682   6.8320   17.682   6.8320   0.0000   0.0000   30.165   8.3752  ?   ?  0.000000 8.375236 
1 1 1   -7   20    3 o   31.695   8.3480   15.250   7.0058   10.655   11.144   18.252   9.0083   27.907   10.779   34.050   9.6752 -6.142900 14.48409 
1 1 1   -7   20    4 o   20.882   8.0538   5.0478   6.2151   6.6676   10.082   4.0550   7.8933   24.628   10.010   21.412   8.7971 3.215456 13.32604 
1 1 1   -7   20    5 o   48.420   6.1050   33.320   7.5481   32.656   11.706   33.792   9.8756   44.847   10.222   47.231   8.3099 -2.384174 13.17361 
1 1 1   -7   20    6 o   22.226   6.1317   7.2232   3.6748  -4.0795   9.3688   9.2783   3.9950   18.186   8.4038   25.155   6.1360 -6.969849 10.40544 
1 1 1   -7   20    7 o   35.603   5.1180   17.901   4.6218   17.075   9.1104   18.187   5.3632   31.867   9.9025   35.409   6.0151 -3.541908 11.58627 
1 1 1   -7   20    8 o   18.890   6.6016   4.9754   4.0108   0.3912   7.8286   6.6068   4.6702   18.422   8.1714   21.167   7.1325 -2.745041 10.84642 
1 1 1   -7   20    9 o   11.900   5.3608  -1.1191   3.5110   0.0144   6.7908  -1.5327   4.1018   17.023   7.5776   12.607   5.7255 4.415692 9.497448 
1 1 1   -7   20   10 o   36.687   4.8461   19.257   4.5294   14.814   7.0820   22.333   5.8919   29.393   8.6478   38.682   6.0291 -9.288433 10.54202 
1 1 1   -7   20   11 o   50.864   3.8838   35.948   5.1200   28.110   7.6216   42.394   6.9119   42.056   7.1983   54.292   4.9286 -12.23641 8.723899 
1 1 1   -7   20   12 o   19.529   6.2416   5.9177   3.5955   9.5199   6.0724   3.9731   4.4618   23.522   8.1285   17.400   6.7921 6.122480 10.59269 
1 1 1   -7   20   13 o   22.249   8.1289   8.7034   6.1515   8.7034   6.1515   0.0000   0.0000   22.249   8.1289  ?   ?  0.000000 8.128858 
1 1 1   -7   20   14 o   32.154   5.2759   15.805   4.2765   6.7694   5.9825   25.248   6.1155   19.985   7.8466   39.898   6.0599 -19.91281 9.914266 
1 1 1   -7   20   15 o   26.049   6.3550   11.376   4.2848   5.1163   6.1362   17.333   5.9859   18.331   7.6635   31.074   7.4687 -12.74357 10.70100 
1 1 1   -7   20   16 f   16.544   6.7487   3.9053   4.6040   1.4909   8.1490   5.0372   5.5798   16.962   7.8381   17.898   7.3799 -0.9360046 10.76563 
1 1 1   -7   21    1 o   18.267   7.5961   2.3430   5.9829  -2.9504   8.9522   6.6158   8.0430   18.321   8.3736   23.179   9.0990 -4.858389 12.36564 
1 1 1   -7   21    2 o   29.333   8.1143   13.350   6.4254   14.577   10.062   12.505   8.3498   29.833   10.454   28.100   9.5366 1.733320 14.15064 
1 1 1   -7   21    3 o   30.648   7.9842   14.634   6.4544   15.587   9.9214   13.934   8.4986   30.445   10.395   29.218   9.6159 1.227337 14.16068 
1 1 1   -7   21    4 o   40.809   6.2989   24.365   6.4969   21.776   9.8732   26.342   8.6282   35.566   10.137   40.880   8.3638 -5.314217 13.14206 
1 1 1   -7   21    5 o   27.752   5.8903   11.386   4.1370   10.600   9.0240   11.595   4.6549   25.778   9.7621   27.666   6.5451 -1.887993 11.75313 
1 1 1   -7   21    6 o   27.695   5.7376   11.354   4.0133   11.185   7.7024   11.418   4.7020   25.931   9.1424   27.259   6.6615 -1.328657 11.31186 
1 1 1   -7   21    7 o   12.366   5.4419  -0.2413   3.4060  -2.6093   6.3634   0.7095   4.0322   15.012   6.9334   14.134   6.0719 0.8781281 9.216312 
1 1 1   -7   21    8 o   16.527   6.1895   3.5654   3.6057   1.4984   6.0402   4.7097   4.4943   16.894   7.3443   18.426   6.9084 -1.532558 10.08294 
1 1 1   -7   21    9 o   13.504   5.7137   1.0468   3.4764   1.6510   6.0229   0.7449   4.2570   16.809   7.3205   14.271   6.1849 2.537497 9.583470 
1 1 1   -7   21   10 o   16.810   6.2634   3.9428   3.6830   1.9888   5.9888   5.1313   4.6706   16.830   7.3149   18.638   7.0315 -1.807354 10.14641 
1 1 1   -7   21   11 o   39.501   4.5095   22.671   4.5685   9.6762   6.1054   39.202   6.8864   23.089   8.1397   51.201   5.2234 -28.11150 9.671543 
1 1 1   -7   21   12 o   13.197   5.6830   0.9871   3.5484   4.5555   5.1324  -2.2806   4.9114   17.722   7.1635   12.732   5.9516 4.990034 9.313252 
1 1 1   -7   21   13 o   31.504   8.1420   18.898   6.7472   18.898   6.7472   0.0000   0.0000   31.504   8.1420  ?   ?  0.000000 8.141986 
1 1 1   -7   21   14 o   15.710   6.2294   3.5043   3.8053   5.1378   5.9613   2.3810   4.9435   18.043   7.5493   15.442   6.6787 2.600654 10.07953 
1 1 1   -7   22    1 o   18.588   7.4404   3.8369   5.4783  -2.1229   8.1708   8.7040   7.3839   17.375   7.9630   23.818   8.8698 -6.442636 11.91981 
1 1 1   -7   22    2 o   26.479   7.2402   11.047   5.1504   9.3187   7.5424   12.558   7.0501   24.232   8.9762   27.378   8.7388 -3.146326 12.52755 
1 1 1   -7   22    3 o   18.078   7.0327   4.0517   4.7709   1.6989   6.8677   6.2460   6.6325   17.978   7.8236   21.158   8.2750 -3.179565 11.38787 
1 1 1   -7   22    4 o   15.496   6.0601   2.7021   3.5569   0.0553   5.6324   4.4578   4.5874   15.596   6.9239   18.276   6.9508 -2.679919 9.810936 
1 1 1   -7   22    5 o   14.983   5.9255   2.4315   3.4349   0.3877   5.7143   3.5877   4.2981   15.792   6.9942   17.041   6.6624 -1.249062 9.659503 
1 1 1   -7   22    6 o   15.944   6.0663   3.2572   3.4950   6.1467   6.2659   1.9522   4.2110   20.390   8.0225   15.249   6.3595 5.141114 10.23731 
1 1 1   -7   22    7 o   17.797   6.4530   4.6515   3.8660  -4.7115   6.1069   10.913   4.9941   13.412   6.3795   25.595   7.1799 -12.18307 9.604613 
1 1 1   -7   22    8 o   32.222   5.1866   15.569   4.2163   3.3054   5.9953   27.569   5.9308   17.570   7.4718   42.769   5.4325 -25.19910 9.237934 
1 1 1   -7   22    9 o   22.584   6.2823   8.3917   3.8403   5.6939   5.4400   11.072   5.4220   18.982   7.4730   24.790   7.6288 -5.808283 10.67913 
1 1 1   -7   22   10 o   12.284   5.4966  -0.1547   3.6230  -3.3175   5.4879   2.2885   4.8235   12.859   6.0963   15.503   6.6500 -2.644244 9.021486 
1 1 1   -7   22   11 o   11.979   5.4191  -0.4630   3.6320  -0.4447   5.3070  -0.4792   4.9814   13.976   6.4096   13.620   6.2330 0.3557014 8.940557 
1 1 1   -7   22   12 o   24.789   8.2313   12.610   6.2223   12.610   6.2223   0.0000   0.0000   24.789   8.2313  ?   ?  0.000000 8.231311 
1 1 1   -7   23    1 o   16.740   6.5129   3.5034   4.0920   2.7100   5.7271   4.3310   5.8488   17.359   7.3386   18.732   7.6199 -1.372967 10.57917 
1 1 1   -7   23    2 o   20.419   6.8644   6.5726   4.3256   2.5027   5.8389   11.524   6.4399   17.219   7.3494   25.599   8.3680 -8.379389 11.13718 
1 1 1   -7   23    3 o   12.298   5.4319  -0.1439   3.4237  -1.4866   5.3946   0.7617   4.4303   14.118   6.4701   14.422   6.2799 -0.3045006 9.016631 
1 1 1   -7   23    4 o   11.865   5.3467  -0.7576   3.4956   0.3826   5.3290  -1.6187   4.6313   15.063   6.7084   12.974   5.9641 2.088906 8.976256 
1 1 1   -7   23    5 o   15.302   6.0680   2.8499   3.6110   4.1144   5.3279   1.7756   4.9109   17.716   7.2471   15.499   6.6800 2.216885 9.856048 
1 1 1   -7   23    6 o   10.638   4.9655  -2.1015   3.3988  -1.5038   5.4544  -2.4809   4.3455   13.827   6.3976   11.902   5.5745 1.925179 8.485555 
1 1 1   -7   23    7 o   21.655   6.5795   8.0104   4.0495   2.7250   5.7011   13.392   5.7530   16.474   7.1486   26.871   7.7626 -10.39667 10.55271 
1 1 1   -7   23    8 o   27.135   6.1734   12.246   4.2761   6.8888   6.0139   17.723   6.0814   19.584   7.8104   31.153   7.5531 -11.56867 10.86518 
1 1 1   -7   23    9 o   17.543   6.4659   5.0846   3.9042   2.3139   5.5967   7.7112   5.4491   15.822   6.9689   20.256   7.6045 -4.433774 10.31478 
1 1 1   -7   24    1 o   13.060   5.4806   1.2876   3.1567   6.4690   5.5306  -1.2159   3.8443   19.792   7.6071   11.968   5.4764 7.823999 9.373303 
1 1 1   -7   24    2 f   10.969   5.1236  -2.1754   3.6299  -8.2760   5.4464   2.7001   4.8689   11.019   5.4187   16.000   6.7654 -4.981195 8.667968 
1 1 1   -7   24    3 o   13.788   5.8264   1.5970   3.6076  -0.7614   5.3473   3.5673   4.8874   14.004   6.4267   16.637   6.8874 -2.632739 9.420152 
1 1 1   -7   24    4 o   10.951   5.0875  -1.7124   3.5015  -2.2844   4.9203  -1.1256   4.9840   12.606   5.9131   13.300   6.1402 -0.6934137 8.524438 
1 1 1   -7   24    5 o   18.116   6.5033   5.5020   3.9143   1.6809   5.3684   9.8393   5.7195   15.298   6.7772   22.434   7.8810 -7.135677 10.39420 
1 1 1   -7   24    6 o   8.6046   4.2755  -7.4571   3.7204 -12.8131   5.3718  -2.5201   5.1575   9.5463   4.8007   12.651   5.9713 -3.105111 7.661801 
1 1 1   -7   25    1 o   16.093   6.4227   3.7288   4.0694  -3.0649   5.6814   10.887   5.8316   13.027   6.1836   23.446   7.9698 -10.41902 10.08736 
1 1 1   -7   25    2 o   9.6687   4.6812  -4.3479   3.6357  -4.1717   5.3946  -4.4945   4.9212   12.185   5.8495   11.477   5.5293 0.7080040 8.049249 
1 1 1   -6  -25    1 o   18.880   6.7411   5.4432   4.2004   10.115   5.8875   0.6003   5.9944   24.106   8.0069   15.971   7.1137 8.135182 10.71054 
1 1 1   -6  -25    2 o   19.718   6.8727   6.0766   4.3456   1.7389   5.7098   12.048   6.6992   16.485   7.1537   25.870   8.5386 -9.384285 11.13922 
1 1 1   -6  -25    3 o   15.296   6.2718   2.2685   4.0021  -1.5935   5.3573   7.1455   6.0202   14.050   6.4423   21.159   7.9829 -7.108539 10.25816 
1 1 1   -6  -25    4 o   28.153   6.1914   12.326   4.4282   12.710   5.7278   11.755   6.9814   27.421   7.6883   25.610   8.7201 1.811237 11.62541 
1 1 1   -6  -25    5 o   15.630   6.3511   2.5002   4.0575   1.3703   5.5414   3.8061   5.9575   16.177   7.0336   18.333   7.5981 -2.156437 10.35387 
1 1 1   -6  -25    6 o   10.356   4.9213  -3.5960   3.6175  -1.9183   4.8709  -5.6596   5.4021   13.291   6.1123   12.214   5.8610 1.077031 8.468223 
1 1 1   -6  -25    7 o   17.853   6.5714   4.5146   4.0308   10.264   5.4935  -2.1907   5.9325   24.743   7.6897   14.497   6.6951 10.24553 10.19585 
1 1 1   -6  -25    9 o   18.288   8.1385   1.6245   7.8274   0.0000   0.0000   1.6245   7.8274  ?   ?    18.288   8.1385 0.000000 8.138504 
1 1 1   -6  -25   10 o   15.668   6.2327   2.7518   3.8208   2.8876   5.2097   2.5937   5.6206   17.039   7.0871   17.150   7.2611 -0.1105461 10.14644 
1 1 1   -6  -25   11 o   18.064   6.5473   4.7272   3.9792   6.6071   5.3538   2.4072   5.9477   20.603   7.5750   17.280   7.3974 3.323597 10.58787 
1 1 1   -6  -25   12 o   24.625   6.0595   9.4174   3.8703   8.6555   5.3155   10.277   5.6463   22.855   7.6088   24.627   7.8163 -1.771860 10.90819 
1 1 1   -6  -25   13 o   12.105   5.4584  -0.9082   3.6501   1.1177   4.7502  -3.8290   5.7037   15.145   6.5484   13.385   6.3059 1.759814 9.091003 
1 1 1   -6  -25   14 o   15.379   6.0908   2.6838   3.6340   3.5189   5.0384   1.7785   5.2464   17.393   7.0735   16.142   6.9300 1.251196 9.902487 
1 1 1   -6  -24    1 o   17.349   6.4331   4.0010   3.8761   9.3134   5.2805  -2.2057   5.7077   24.061   7.5492   14.408   6.6224 9.652776 10.04223 
1 1 1   -6  -24    2 o   25.415   6.4412   9.9362   4.2806   13.020   5.7588   6.1290   6.3992   28.402   7.6103   20.970   8.1485 7.431463 11.14962 
1 1 1   -6  -24    3 o   14.960   6.0639   1.9940   3.6890   4.0174   4.6963  -1.2662   5.9611   18.043   6.9891   15.321   6.9358 2.721771 9.846429 
1 1 1   -6  -24    4 f   18.074   6.5619   4.4391   3.9994   7.7637   5.3520   0.2349   6.0185   22.431   7.6350   16.322   7.2060 6.109007 10.49857 
1 1 1   -6  -24    5 o   29.984   5.8805   13.322   4.4402   10.397   5.4646   19.005   7.6170   25.559   7.6159   33.865   8.5974 -8.305666 11.48550 
1 1 1   -6  -24    7 o   16.969   6.4086   3.5643   3.8822   5.6245   5.2620   1.1033   5.7511   20.134   7.4896   16.651   7.2026 3.482307 10.39096 
1 1 1   -6  -24    8 o   31.890   5.4315   14.775   4.3613   24.230   6.0930   4.8409   6.2455   40.658   5.9116   19.954   7.9588 20.70416 9.914153 
1 1 1   -6  -24    9 o   10.669   5.0102  -3.0569   3.5504   1.1566   4.7158  -8.5700   5.3943   15.485   6.6070   11.311   5.5267 4.174702 8.613737 
1 1 1   -6  -24   10 o   40.972   4.5802   23.606   4.8170   37.300   7.0977   11.913   6.5586   50.916   5.4213   26.848   8.4117 24.06721 10.00731 
1 1 1   -6  -24   11 o   29.111   5.9241   12.655   4.3506   12.567   5.6865   12.780   6.7564   27.965   7.5915   27.623   8.5185 0.3419380 11.41037 
1 1 1   -6  -24   12 o   10.288   4.8479  -3.0683   3.3742  -5.3513   4.5020  -0.1420   5.0969   11.122   5.3406   14.903   6.6029 -3.780645 8.492316 
1 1 1   -6  -24   13 o   32.484   7.4775   16.938   6.2119   0.0000   0.0000   16.938   6.2119  ?   ?    32.484   7.4775 0.000000 7.477453 
1 1 1   -6  -24   14 o   30.390   5.3346   13.577   4.0793   17.164   5.6762   9.7461   5.8664   33.192   6.7775   24.293   7.9889 8.899601 10.47649 
1 1 1   -6  -24   15 o   12.908   5.5609   0.4613   3.4006   1.5827   4.4958  -1.0380   5.1987   15.349   6.4962   14.320   6.4803 1.029773 9.175783 
1 1 1   -6  -24   16 o   14.992   5.9438   2.4144   3.4641   5.0250   4.8279  -0.3556   4.9732   18.882   7.1428   14.446   6.4536 4.436072 9.626468 
1 1 1   -6  -24   17 o   18.378   6.3531   5.0039   3.7096   6.8073   5.2565   3.2146   5.2360   20.881   7.5317   17.392   7.1574 3.488499 10.39015 
1 1 1   -6  -23    1 o   23.113   5.8330   7.8827   3.5209   7.5592   5.5465   8.1010   4.5566   22.540   7.7697   23.139   6.9680 -0.5988560 10.43654 
1 1 1   -6  -23    2 o   32.255   4.6926   14.598   3.8369   14.977   5.8137   14.305   5.1071   31.298   7.2544   30.992   6.5168 0.3065281 9.751636 
1 1 1   -6  -23    4 o   17.840   8.2891  -4.4181   9.3014   0.0000   0.0000  -4.4181   9.3014  ?   ?    17.840   8.2891 0.000000 8.289087 
1 1 1   -6  -23    5 o   22.496   6.3433   7.4790   3.8876   11.575   5.0382   1.4508   6.1119   27.688   6.9720   17.592   7.5143 10.09510 10.25051 
1 1 1   -6  -23    6 f   41.590   7.4117   26.028   7.7550   0.0000   0.0000   26.028   7.7550  ?   ?    41.590   7.4117 0.000000 7.411701 
1 1 1   -6  -23    7 o   22.652   6.3569   7.5828   3.9139   4.9797   5.0187   11.623   6.2528   19.675   7.3153   27.303   8.1491 -7.628395 10.95087 
1 1 1   -6  -23    8 f   19.970   6.2862   5.7465   3.6581   7.3048   4.6359   3.1753   5.9550   22.242   7.0849   18.749   7.6648 3.492603 10.43772 
1 1 1   -6  -23    9 f   30.162   5.5981   13.105   4.2473   19.569   5.6189   4.4893   6.4873   36.740   6.0682   20.244   8.0990 16.49531 10.12012 
1 1 1   -6  -23   10 o   11.545   5.2473  -1.6024   3.4540  -2.5894   4.3305   0.1233   5.7260   12.447   5.7385   16.200   7.0943 -3.753202 9.124667 
1 1 1   -6  -23   11 o   43.231   4.3885   25.829   4.8859   34.599   6.7415   16.126   7.0912   49.503   5.2969   31.777   8.4128 17.72647 9.941428 
1 1 1   -6  -23   12 o   24.127   6.1806   8.6675   3.9117   8.0662   5.1260   9.5058   6.0528   23.088   7.4602   24.754   8.1136 -1.666204 11.02204 
1 1 1   -6  -23   13 o   41.472   4.3500   23.825   4.6411   32.665   6.3633   13.778   6.7839   48.103   5.1453   29.225   8.4256 18.87768 9.872422 
1 1 1   -6  -23   14 f   26.542   5.7047   10.354   3.8366   11.778   5.0698   8.4456   5.8691   27.666   7.0088   23.450   7.9953 4.216255 10.63240 
1 1 1   -6  -23   15 o   16.226   6.0213   3.2830   3.3970   3.2946   4.3834   3.2656   5.3750   17.133   6.7199   17.996   7.3109 -0.8627071 9.930068 
1 1 1   -6  -23   16 o   22.302   5.9346   7.4861   3.5172   6.1879   4.7141   9.1160   5.2822   20.460   7.1567   23.981   7.5547 -3.520672 10.40635 
1 1 1   -6  -23   17 o   13.839   5.6092   1.6383   3.1562   3.6115   4.4067  -0.4402   4.5227   17.322   6.7533   13.924   6.1920 3.397337 9.162320 
1 1 1   -6  -23   18 o   14.449   5.8030   2.0041   3.3445   3.1554   4.4099   0.4453   5.1315   16.774   6.6887   15.265   6.6995 1.509550 9.466901 
1 1 1   -6  -22    2 o   79.999   3.2443   85.235   6.7779   86.478   9.9645   84.164   9.2466   79.521   4.8210   78.660   4.5203 0.8606186 6.608690 
1 1 1   -6  -22    3 o   37.192   4.2551   18.873   4.0586   22.734   6.3040   16.141   5.3040   39.955   6.2460   33.527   6.2889 6.428398 8.863544 
1 1 1   -6  -22    4 o   16.960   5.6977   3.8045   2.9801   4.6039   4.7647   3.2908   3.8194   19.388   7.1434   17.023   6.3713 2.365751 9.571944 
1 1 1   -6  -22    5 o   18.298   6.7156   4.0433   4.2053   3.9805   4.8559   4.2319   8.4103   18.813   7.1522   22.072   9.0758 -3.258953 11.55530 
1 1 1   -6  -22    6 o   36.801   5.5282   18.961   5.1487   22.044   6.3728   13.164   8.7374   39.298   6.4321   29.363   9.7542 9.935366 11.68405 
1 1 1   -6  -22    7 o   66.010   7.0013   62.254   11.885   0.0000   0.0000   62.254   11.885  ?   ?    66.010   7.0013 0.000000 7.001303 
1 1 1   -6  -22    8 o   14.071   5.8913   0.8191   3.6338   0.8311   4.1855   0.7825   7.3224   14.932   6.2909   18.810   8.1317 -3.877886 10.28103 
1 1 1   -6  -22    9 o   38.909   4.7209   20.828   4.6987   21.378   5.6307   19.566   8.5273   38.993   5.6976   35.454   9.1486 3.538593 10.77769 
1 1 1   -6  -22   10 o   18.755   6.2981   4.7640   3.6414   6.7406   4.3334   0.0151   6.7168   21.715   6.8428   17.591   7.6940 4.124317 10.29669 
1 1 1   -6  -22   11 o   32.054   5.4500   14.520   4.3989   19.290   5.5652   6.5788   7.1813   36.780   6.0010   22.807   8.6913 13.97320 10.56173 
1 1 1   -6  -22   12 f   18.979   6.3907   4.9247   3.7493   6.7850   4.7002   1.6699   6.2169   21.790   7.1501   18.054   7.6400 3.735315 10.46392 
1 1 1   -6  -22   13 o   27.179   5.9043   10.704   4.0710   11.651   5.0981   9.0372   6.7629   27.925   7.0032   24.753   8.5768 3.172562 11.07278 
1 1 1   -6  -22   14 o   15.661   6.0531   2.5616   3.5166   4.5831   4.4693  -0.7241   5.6980   18.917   6.9261   15.700   6.9673 3.216696 9.824220 
1 1 1   -6  -22   15 o   18.586   6.1815   4.8203   3.5086   5.6323   4.5944   3.6841   5.4345   20.157   7.0644   18.718   7.4373 1.439137 10.25764 
1 1 1   -6  -22   16 f   17.134   6.4462   3.5262   3.9195   5.9628   4.4440  -5.0062   8.3161   20.430   6.9573   16.542   7.7361 3.888618 10.40438 
1 1 1   -6  -22   18 f   23.901   5.9193   8.5107   3.6753   12.123   5.1130   4.6491   5.2868   28.027   7.0050   19.245   7.4264 8.781740 10.20889 
1 1 1   -6  -22   19 o   26.611   5.3878   10.386   3.6158   19.379   5.1322   1.5232   5.0949   36.463   5.5660   16.185   6.8856 20.27764 8.853904 
1 1 1   -6  -22   20 o   15.721   5.9709   2.9981   3.3821   7.9248   4.8979  -1.4918   4.6758   22.446   7.2958   13.432   6.1050 9.014343 9.513124 
1 1 1   -6  -22   21 f   41.775   3.9753   24.263   4.2846   32.631   6.2714   16.939   5.8674   47.586   5.1275   32.762   7.0655 14.82441 8.729952 
1 1 1   -6  -21    1 o   20.799   5.7448   6.1034   3.2236   7.4981   4.8479   4.9980   4.3161   23.059   7.2331   19.673   6.8498 3.385983 9.961782 
1 1 1   -6  -21    2 o   20.027   5.7720   5.6149   3.1841   4.2220   4.8240   6.6901   4.2384   19.213   7.1664   21.864   6.7477 -2.650879 9.843249 
1 1 1   -6  -21    3 o   11.095   4.9417  -0.9707   2.8924  -1.4023   4.1690  -0.5702   4.0163   13.219   5.9070   13.587   5.9460 -0.3680878 8.381437 
1 1 1   -6  -21    4 o   13.470   5.3807   1.3437   2.8586  -0.1722   4.5684   2.3192   3.6647   14.816   6.4140   15.839   6.1632 -1.023353 8.895222 
1 1 1   -6  -21    5 o   30.002   4.5496   12.317   3.4528   6.5382   5.0266   17.480   4.7509   22.029   7.3998   35.610   5.2676 -13.58139 9.083200 
1 1 1   -6  -21    6 o   12.538   5.5583  -0.9951   3.6170  -1.2928   4.0755   0.1091   7.8491   13.146   5.8597   19.289   8.3789 -6.143611 10.22458 
1 1 1   -6  -21    7 f   78.343   3.6753   81.551   7.5195   80.823   9.5150   82.762   12.272   77.425   4.7285   77.547   6.1090 -0.1220627 7.725230 
1 1 1   -6  -21    8 o   30.253   6.0479   12.915   4.6113   15.217   5.5628   7.8594   8.2444   32.649   6.7473   25.102   9.3675 7.546886 11.54459 
1 1 1   -6  -21    9 o   17.097   6.3661   3.2470   3.8034   1.1098   4.2380   12.095   8.6230   15.393   6.3964   28.889   9.6919 -13.49569 11.61236 
1 1 1   -6  -21   10 o   29.986   5.5394   12.578   4.1781   9.3139   4.8111   22.590   8.4262   25.435   7.0154   39.073   8.4996 -13.63820 11.02087 
1 1 1   -6  -21   11 o   18.590   6.2879   4.5367   3.6298   1.6422   4.1080   14.844   7.7519   15.685   6.3839   31.425   8.9911 -15.73995 11.02696 
1 1 1   -6  -21   12 o   39.892   4.4186   21.628   4.5259   24.636   5.6296   16.131   7.6104   42.300   5.2060   32.709   8.7419 9.591148 10.17468 
1 1 1   -6  -21   13 o   55.383   3.7616   41.133   5.4082   44.473   6.9185   35.884   8.6720   57.199   4.6724   50.257   6.7804 6.942348 8.234389 
1 1 1   -6  -21   16 o   18.364   6.1162   4.6035   3.4344   9.6690   4.3917  -3.3721   5.5106   25.648   6.5373   13.979   6.4546 11.66938 9.186869 
1 1 1   -6  -21   17 o   11.282   4.9432  -0.3858   2.7830  -0.7384   3.6388   0.1110   4.3198   12.601   5.5812   14.395   6.2345 -1.794103 8.367683 
1 1 1   -6  -21   18 o   30.419   6.8428   13.852   5.3042   0.0000   0.0000   13.852   5.3042  ?   ?    30.419   6.8428 0.000000 6.842791 
1 1 1   -6  -21   19 o   39.216   3.8482   21.011   3.8903   25.255   5.3439   16.227   5.6743   42.468   4.9089   32.897   6.8284 9.570934 8.409829 
1 1 1   -6  -21   20 o   35.242   4.0812   17.165   3.6866   22.975   5.1189   10.904   5.3139   40.338   4.9640   26.451   7.4014 13.88673 8.911885 
1 1 1   -6  -20    1 o   62.151   3.4733   51.229   5.6149   51.406   8.6833   51.101   7.3608   61.572   5.4567   61.718   4.5999 -0.1456337 7.136861 
1 1 1   -6  -20    2 o   61.438   3.3948   49.999   5.4258   53.632   8.2718   47.256   7.1882   63.101   5.0622   59.344   4.6761 3.757187 6.891418 
1 1 1   -6  -20    3 o   16.089   5.6969   3.0756   2.9938   3.2129   4.6115   2.9755   3.9361   18.112   6.9498   17.059   6.4503 1.052999 9.481893 
1 1 1   -6  -20    4 o   29.055   4.7976   11.536   3.5133   19.905   5.6659   6.3084   4.4782   38.031   5.8956   21.668   6.9699 16.36252 9.128960 
1 1 1   -6  -20    5 o   36.413   4.1338   17.799   3.8613   14.666   5.6059   20.626   5.3262   32.263   6.8643   38.890   5.3891 -6.626919 8.727018 
1 1 1   -6  -20    6 o   45.326   3.5688   27.302   4.1902   32.458   6.5678   23.763   5.4415   48.993   5.2133   41.882   5.0789 7.111053 7.278334 
1 1 1   -6  -20    7 o   34.884   4.1993   16.371   3.7488   18.221   5.7543   15.007   4.9412   36.219   6.3131   32.895   5.9717 3.323708 8.690038 
1 1 1   -6  -20    8 o  105.356   3.4656  146.611   9.5352  160.919   12.692  128.068   14.448  109.985   4.4187   97.371   5.7067 12.61395 7.217373 
1 1 1   -6  -20    9 o   56.762   4.0231   42.954   5.9249   46.577   7.4508   36.722   9.7717   58.836   4.8935   51.145   7.5425 7.691238 8.990851 
1 1 1   -6  -20   10 o   58.207   3.8693   45.121   5.8481   47.148   7.4085   41.770   9.5261   59.187   4.8353   54.896   6.7895 4.290596 8.335289 
1 1 1   -6  -20   11 o   12.272   5.3562  -0.4970   3.2398   0.5357   3.6159  -4.7015   7.2958   13.932   5.8572   16.178   7.4549 -2.246334 9.480613 
1 1 1   -6  -20   13 o   25.810   6.3228   9.4687   4.2282   14.693   5.1534  -1.2928   7.3961   32.262   6.3427   17.994   7.9641 14.26794 10.18114 
1 1 1   -6  -20   14 o   48.041   4.0437   30.984   5.0261   34.174   6.3955   25.830   8.1280   50.141   4.9486   42.380   7.6242 7.760845 9.089448 
1 1 1   -6  -20   15 o   76.580   3.2271   77.707   6.4540   76.249   8.2853   79.957   10.292   75.359   4.2271   76.658   5.1714 -1.299774 6.679175 
1 1 1   -6  -20   16 o   27.290   5.4630   10.490   3.7576   17.214   4.6674  -1.8946   6.3345   35.241   5.2302   16.138   7.2411 19.10345 8.932432 
1 1 1   -6  -20   17 o   23.897   5.3508   8.1047   3.2562   11.191   3.9196   1.2312   5.8495   28.113   5.5358   17.476   7.4039 10.63689 9.244590 
1 1 1   -6  -20   18 o   35.470   4.1113   17.160   3.7377   20.023   4.7415   12.459   6.0747   38.035   4.8865   28.724   7.8667 9.310944 9.260885 
1 1 1   -6  -20   19 o   15.395   5.6177   2.8318   2.9366   5.9449   3.7036  -2.4395   4.8194   20.380   6.3106   13.423   6.1385 6.956923 8.803678 
1 1 1   -6  -20   20 o   36.446   3.5128   17.992   3.3021   22.594   4.5977   13.089   4.7456   40.479   4.4211   29.860   6.2844 10.61867 7.683772 
1 1 1   -6  -20   21 o   19.527   5.2711   5.5101   2.7506   4.6590   3.6318   6.6551   4.2124   18.382   6.2893   21.285   6.7508 -2.902599 9.226513 
1 1 1   -6  -20   22 o   35.866   3.7179   17.618   3.4318   27.320   5.0038   9.0023   4.7155   44.372   4.3751   24.207   7.0380 20.16481 8.287008 
1 1 1   -6  -19    1 o   42.668   6.1508   24.853   6.6558   24.853   6.6558   0.0000   0.0000   42.668   6.1508  ?   ?  0.000000 6.150813 
1 1 1   -6  -19    2 o  111.755   3.1660  164.167   9.2401  160.178   13.327  167.859   12.823  109.970   4.6405  112.670   4.3578 -2.699913 6.365897 
1 1 1   -6  -19    3 o  100.957   3.0989  133.915   8.1702  137.738   11.961  130.571   11.187  102.042   4.4884   99.402   4.3094 2.640358 6.222249 
1 1 1   -6  -19    4 o   25.027   5.2939   8.6274   3.3520   9.2036   5.0779   8.1824   4.4624   25.753   7.2454   24.316   6.7749 1.437136 9.919415 
1 1 1   -6  -19    5 f   57.473   3.3617   43.583   5.0236   42.710   7.2851   44.375   6.9366   56.542   4.9847   57.726   4.6405 -1.184864 6.810406 
1 1 1   -6  -19    6 o   74.880   3.0971   73.658   6.0564   79.976   9.1900   68.808   8.0523   77.626   4.5532   72.049   4.2992 5.577797 6.262148 
1 1 1   -6  -19    7 o   43.981   3.5830   25.629   4.0796   29.429   6.3812   23.002   5.3054   46.768   5.3193   41.353   5.0153 5.415428 7.310812 
1 1 1   -6  -19    8 o   36.323   3.9815   17.607   3.7149   23.296   5.7904   13.628   4.8430   41.496   5.4771   31.417   6.1229 10.07909 8.215117 
1 1 1   -6  -19    9 o   50.366   4.2838   33.769   5.5811   45.398   7.0732   14.584   9.0848   58.352   4.6810   32.187   9.8699 26.16513 10.92365 
1 1 1   -6  -19   11 o   83.245   3.3841   91.280   7.3569  106.731   10.041   73.372   10.810   89.781   4.2825   73.864   5.6467 15.91697 7.087022 
1 1 1   -6  -19   12 o   80.839   3.3416   86.126   7.0547   89.734   9.1390   80.804   11.097   82.170   4.2736   77.507   5.5186 4.662140 6.979885 
1 1 1   -6  -19   13 f   27.761   5.4622   10.674   3.8189   8.3852   4.4735   16.822   7.3327   24.444   6.7737   34.184   8.2975 -9.739834 10.71129 
1 1 1   -6  -19   14 o   61.932   3.5505   50.885   5.7186   52.026   7.1959   48.929   9.4209   62.349   4.4486   59.812   6.1174 2.536926 7.563885 
1 1 1   -6  -19   15 f   21.683   5.7927   6.5875   3.3424   5.8246   3.9482   8.5172   6.2797   20.690   6.5328   24.944   8.2685 -4.254351 10.53786 
1 1 1   -6  -19   16 o   77.906   4.1079   81.081   8.3281   81.081   8.3281   0.0000   0.0000   77.906   4.1079  ?   ?  0.000000 4.107866 
1 1 1   -6  -19   17 o   29.339   4.7242   11.835   3.4968   10.938   4.2009   13.860   6.3101   27.813   5.9626   30.782   7.8307 -2.969419 9.842445 
1 1 1   -6  -19   18 o   37.323   3.8378   18.766   3.6874   20.758   4.4844   14.605   6.4797   39.067   4.4761   31.448   7.9001 7.619579 9.080094 
1 1 1   -6  -19   19 o   27.305   4.4668   10.295   3.0750   12.172   3.7743   6.5920   5.3029   29.531   5.0771   21.998   7.5963 7.532351 9.136786 
1 1 1   -6  -19   20 f   73.411   3.7810   72.450   7.2241   72.450   7.2241   0.0000   0.0000   73.411   3.7810  ?   ?  0.000000 3.780992 
1 1 1   -6  -19   21 o   42.129   4.7640   24.550   5.1493   0.0000   0.0000   24.550   5.1493  ?   ?    42.129   4.7640 0.000000 4.763986 
1 1 1   -6  -19   22 o   15.702   5.0072   3.3860   2.3150   2.8092   2.9392   4.3288   3.7574   15.307   5.6149   18.073   6.3840 -2.766219 8.501930 
1 1 1   -6  -19   23 o   20.796   6.0939   6.3637   3.5229   6.3637   3.5229   0.0000   0.0000   20.796   6.0939  ?   ?  0.000000 6.093886 
1 1 1   -6  -18    1 o   44.704   3.6853   26.453   4.2640   30.531   6.6090   23.545   5.5810   47.705   5.4001   41.860   5.2186 5.845097 7.509642 
1 1 1   -6  -18    2 o   31.385   5.9226   13.500   4.6764   0.0000   0.0000   13.500   4.6764  ?   ?    31.385   5.9226 0.000000 5.922596 
1 1 1   -6  -18    3 o   23.334   5.3198   7.4915   3.1697   13.101   5.0376   3.8154   4.0782   30.802   6.4684   18.393   6.6341 12.40937 9.265594 
1 1 1   -6  -18    4 o   66.760   3.1573   58.483   5.5046   59.634   8.1525   57.519   7.4625   67.059   4.6846   65.922   4.3593 1.137192 6.399194 
1 1 1   -6  -18    5 o   47.451   3.5670   29.748   4.3879   25.486   6.4119   33.502   6.0176   43.459   5.7938   50.181   4.6446 -6.721313 7.425615 
1 1 1   -6  -18    6 o   44.303   3.5595   25.951   4.0835   21.797   5.9765   29.588   5.5925   40.116   5.8793   47.141   4.6014 -7.025169 7.465842 
1 1 1   -6  -18    7 o   86.004   3.3724   97.126   7.5744   96.693   10.073   97.689   11.490   85.505   4.5270   85.786   5.1528 -0.2810440 6.858936 
1 1 1   -6  -18    9 o   70.519   2.9444   65.223   5.4224   69.912   8.1637   61.522   7.2536   72.701   4.3192   68.230   4.0897 4.471184 5.948246 
1 1 1   -6  -18   10 o   83.164   3.3086   90.838   7.1857   97.198   9.5222   82.425   10.951   85.864   4.2465   78.674   5.3622 7.190811 6.839989 
1 1 1   -6  -18   11 o   25.871   5.7973   9.2458   3.8198   6.7276   4.4578   16.203   7.4096   22.391   6.9217   33.908   8.4089 -11.51673 10.89124 
1 1 1   -6  -18   12 o   37.293   4.5196   18.640   4.3119   21.474   5.3842   13.573   7.1998   39.888   5.3000   31.067   8.5874 8.821196 10.09129 
1 1 1   -6  -18   13 o   12.674   5.4206  -0.0507   3.1881  -2.3167   3.5885   8.4376   6.9452   11.610   5.3046   25.567   8.6975 -13.95700 10.18755 
1 1 1   -6  -18   14 o  100.477   3.1377  132.759   8.2332  132.016   10.716  133.829   12.862   99.945   4.1057  100.372   4.9068 -0.4269485 6.397977 
1 1 1   -6  -18   15 o   14.931   5.8441   1.8608   3.3099   3.7122   3.8923  -2.9746   6.2905   17.950   6.4801   15.777   7.1353 2.172672 9.638656 
1 1 1   -6  -18   16 o   14.544   5.4922   2.1162   2.8511   1.8696   3.2580   2.9226   5.8919   14.832   5.8001   19.295   7.7187 -4.462981 9.655054 
1 1 1   -6  -18   17 o   63.217   3.0843   52.706   5.0919   62.924   6.8561   40.138   7.6038   68.786   3.8318   54.361   5.4287 14.42563 6.644864 
1 1 1   -6  -18   18 o   73.105   2.9885   70.520   5.7056   71.280   7.3811   69.391   8.9936   73.140   3.8781   71.769   4.8265 1.371063 6.191512 
1 1 1   -6  -18   19 o   27.092   4.0935   9.9993   2.8059   11.450   3.4148   6.9848   4.9231   28.857   4.6925   22.509   7.3144 6.348074 8.690246 
1 1 1   -6  -18   20 o   8.9772   4.0788  -1.1768   2.0846  -0.2964   2.3890  -3.9868   4.2680   10.611   4.6159   11.736   5.5057 -1.125364 7.184654 
1 1 1   -6  -18   21 o   19.810   4.6029   5.5143   2.3359   5.7711   2.7802   4.8978   4.3073   20.173   5.2328   19.404   6.8372 0.7686195 8.609904 
1 1 1   -6  -18   23 o   47.387   2.8637   29.964   3.5273   33.215   4.6471   25.545   5.4178   49.593   3.6130   42.840   4.9327 6.753555 6.114325 
1 1 1   -6  -17    1 o   86.608   3.0166   98.316   6.8228   94.044   10.011  102.021   9.3236   84.382   4.5598   88.092   4.0528 -3.709938 6.100564 
1 1 1   -6  -17    2 o  133.207   4.4894  233.591   15.617  233.591   15.617   0.0000   0.0000  133.207   4.4894  ?   ?  0.000000 4.489370 
1 1 1   -6  -17    3 o   33.582   4.0244   15.029   3.4591   8.1019   4.9088   21.861   4.8753   24.448   7.2017   40.475   4.6998 -16.02704 8.599598 
1 1 1   -6  -17    4 o  106.287   2.9603  148.021   8.2171  145.971   11.974  149.846   11.297  105.339   4.3525  106.780   4.0512 -1.441765 5.946184 
1 1 1   -6  -17    7 o   77.579   2.9555   78.861   5.9878   75.436   8.7160   81.922   8.2400   75.584   4.4350   78.854   4.0146 -3.269905 5.982219 
1 1 1   -6  -17    8 o   67.622   2.9788   59.924   5.2605   56.805   7.6510   62.720   7.2445   65.538   4.4974   68.962   4.0402 -3.424065 6.045682 
1 1 1   -6  -17    9 o  116.663   2.8695  178.331   8.7425  191.012   13.164  168.325   11.694  120.507   4.1830  113.167   3.9567 7.339203 5.757861 
1 1 1   -6  -17   10 o  139.383   2.9708  254.654   10.814  259.598   15.816  250.315   14.818  140.432   4.3127  137.948   4.1131 2.483643 5.959634 
1 1 1   -6  -17   11 o  100.469   3.1059  132.386   8.1492  133.190   10.843  131.342   12.354  100.604   4.1269   99.780   4.7410 0.8237381 6.285568 
1 1 1   -6  -17   12 o  105.367   3.0153  145.596   8.2972  148.818   11.303  141.831   12.218  106.339   4.0702  103.720   4.5108 2.618828 6.075683 
1 1 1   -6  -17   13 o   46.916   3.7972   29.134   4.6125   28.717   5.7617   29.878   7.6969   46.384   4.8273   46.938   6.4495 -0.5541534 8.055938 
1 1 1   -6  -17   14 o   97.906   3.0851  125.818   7.8882  133.156   10.535  116.455   11.900  100.540   4.0125   93.705   4.8798 6.834648 6.317611 
1 1 1   -6  -17   15 o   90.305   3.0848  107.094   7.2751  117.504   9.7542   94.043   10.922   94.420   3.9558   84.096   4.9954 10.32399 6.371984 
1 1 1   -6  -17   16 o   74.838   3.1118   73.613   6.0816   69.493   7.6203   80.841   10.093   72.441   4.0442   77.875   4.9891 -5.434181 6.422359 
1 1 1   -6  -17   17 o   48.558   3.3929   31.218   4.2755   30.813   5.3205   31.957   7.1834   48.045   4.2855   48.514   5.7839 -0.4688187 7.198536 
1 1 1   -6  -17   18 o   37.258   3.5310   18.497   3.3946   21.866   4.2129   12.259   5.7320   40.419   4.0455   29.329   7.4648 11.08995 8.490512 
1 1 1   -6  -17   19 f   57.335   2.9388   43.432   4.3855   46.660   5.6354   38.477   6.9832   59.246   3.6602   53.332   5.0751 5.913925 6.257284 
1 1 1   -6  -17   21 o   33.648   3.3170   15.148   2.8768   17.699   3.6347   10.871   4.7068   36.238   3.9022   27.509   6.6297 8.729370 7.692897 
1 1 1   -6  -17   22 o   27.202   3.5859   10.025   2.4853   11.080   3.0396   7.8965   4.3167   28.434   4.2215   23.401   6.7137 5.033957 7.930654 
1 1 1   -6  -17   23 o   42.892   2.6945   24.444   3.0028   23.270   3.8430   26.285   4.8117   41.572   3.5745   43.939   4.2463 -2.366344 5.550488 
1 1 1   -6  -17   24 o   27.133   3.0402   9.9204   2.1172   12.434   2.7760   6.4250   3.2733   30.246   3.5842   21.071   5.7762 9.174351 6.797904 
1 1 1   -6  -16    1 o   42.992   3.5693   24.408   3.9712   31.691   6.1899   19.313   5.1771   48.815   4.9227   37.899   5.3819 10.91585 7.293710 
1 1 1   -6  -16    2 o   17.103   5.5712   3.7251   2.8555   3.4554   4.4312   3.9166   3.7343   18.428   6.8694   18.222   6.3699 0.2061539 9.368277 
1 1 1   -6  -16    5 o   67.177   2.9056   59.094   5.0974   60.479   7.6002   57.962   6.8724   67.708   4.3208   66.329   3.9859 1.378624 5.878498 
1 1 1   -6  -16    6 o   30.684   3.9555   12.561   3.0958   7.7051   4.4660   17.052   4.2953   23.821   6.8273   35.699   4.7233 -11.87823 8.301868 
1 1 1   -6  -16    7 o   62.159   2.9367   50.601   4.7671   50.781   7.1405   50.456   6.4031   61.997   4.4396   61.868   3.9843 0.1290970 5.965287 
1 1 1   -6  -16    8 o   52.180   3.1215   35.799   4.2342   36.382   6.2948   35.318   5.7222   52.388   4.6493   51.670   4.2791 0.7181892 6.318817 
1 1 1   -6  -16    9 o   83.188   2.7638   90.604   6.0044   95.724   9.0319   86.550   8.0377   85.375   4.0509   81.210   3.7899 4.164993 5.547379 
1 1 1   -6  -16   10 o  148.151   2.9478  287.495   11.405  295.857   16.710  280.201   15.605  150.035   4.2647  146.049   4.0915 3.985764 5.909958 
1 1 1   -6  -16   11 o  104.643   3.3762  143.592   9.2264  155.107   11.452  122.290   15.575  108.660   4.0357   95.882   6.2544 12.77724 7.443427 
1 1 1   -6  -16   12 o   89.845   3.9448  106.048   9.2559  106.048   9.2559   0.0000   0.0000   89.845   3.9448  ?   ?  0.000000 3.944836 
1 1 1   -6  -16   13 o   20.815   5.8598   5.8954   3.3203   6.0844   4.0044   5.4795   5.9398   21.369   6.5528   22.067   7.9991 -0.6984673 10.34044 
1 1 1   -6  -16   14 f   13.613   5.4028   1.3132   2.8650   0.4783   3.3687   3.4959   5.4468   13.585   5.6787   19.590   7.5441 -6.004960 9.442513 
1 1 1   -6  -16   15 o   35.603   4.0431   16.891   3.6926   13.384   4.3234   26.347   7.0995   31.353   5.4797   44.070   6.3521 -12.71667 8.389118 
1 1 1   -6  -16   16 o   69.199   3.0902   62.846   5.5845   65.355   7.1208   58.838   9.0007   70.358   3.8906   66.446   5.2292 3.911186 6.517719 
1 1 1   -6  -16   17 o   35.888   3.7710   17.142   3.4814   21.345   4.4152   10.234   5.6606   39.989   4.2951   27.139   7.6549 12.84954 8.777548 
1 1 1   -6  -16   18 o   49.092   3.1632   31.819   4.0338   29.594   5.0592   35.702   6.6833   47.147   4.1513   51.604   5.0229 -4.457039 6.516335 
1 1 1   -6  -16   20 o   93.385   2.6208  114.655   6.3914  133.805   9.0025   95.192   9.0757  100.639   3.4253   84.671   4.1044 15.96828 5.345923 
1 1 1   -6  -16   21 o   36.934   2.9530   18.103   2.8245   21.255   3.5863   12.953   4.5834   39.924   3.4743   30.396   5.9870 9.527767 6.922040 
1 1 1   -6  -16   22 o  107.328   2.5173  151.687   7.0559  163.836   9.8629  138.951   10.098  111.162   3.3975  102.186   3.7841 8.975700 5.085495 
1 1 1   -6  -16   23 f   75.400   2.2764   74.845   4.4825   81.115   6.1909   67.936   6.4988   78.250   3.0296   71.447   3.4830 6.803230 4.616225 
1 1 1   -6  -16   24 f   15.212   3.5464   3.2117   1.3829   4.1236   1.6764   1.2699   2.4464   17.216   3.8277   12.575   4.9920 4.641747 6.290583 
1 1 1   -6  -15    2 o   40.461   3.5968   21.629   3.7609   20.020   5.8007   22.797   4.9399   38.509   5.9605   41.390   4.6506 -2.881191 7.560095 
1 1 1   -6  -15    3 o   30.658   6.2843   12.864   4.8625   12.864   4.8625   0.0000   0.0000   30.658   6.2843  ?   ?  0.000000 6.284306 
1 1 1   -6  -15    4 o  102.779   2.8262  138.268   7.5859  132.484   10.821  143.856   10.637  100.469   4.1243  104.722   3.8895 -4.252838 5.669059 
1 1 1   -6  -15    5 o  105.879   4.1186  147.133   11.388  147.133   11.388   0.0000   0.0000  105.879   4.1186  ?   ?  0.000000 4.118636 
1 1 1   -6  -15    6 o  108.693   2.7709  154.624   7.8654  159.684   11.557  150.259   10.735  110.316   4.0116  107.033   3.8406 3.283134 5.553627 
1 1 1   -6  -15    7 o  157.977   4.3037  327.732   17.755  327.732   17.755   0.0000   0.0000  157.977   4.3037  ?   ?  0.000000 4.303717 
1 1 1   -6  -15    8 o   97.595   2.7196  124.659   6.9316  117.136   9.7669  132.294   9.8389   94.483   3.9583  100.435   3.7512 -5.952126 5.453404 
1 1 1   -6  -15    9 o  126.063   2.8026  208.027   9.2267  205.306   13.181  210.642   12.920  125.070   4.0354  126.706   3.9047 -1.635445 5.615253 
1 1 1   -6  -15   10 o   28.328   3.9117   10.727   2.8167   9.4043   4.1149   11.893   3.8637   26.163   6.1298   29.630   5.1819 -3.467119 8.026602 
1 1 1   -6  -15   11 f  101.571   2.6706  135.028   7.0839  133.296   10.164  136.664   9.8783  100.789   3.8616  102.074   3.7057 -1.285004 5.352036 
1 1 1   -6  -15   12 o  100.447   2.8313  132.105   7.4269  120.054   9.6739  149.402   11.590   95.643   3.8731  106.653   4.1613 -11.01009 5.684845 
1 1 1   -6  -15   13 o  117.873   2.8571  181.947   8.7949  189.269   12.216  174.068   12.672  120.074   3.8958  115.098   4.2158 4.975433 5.740225 
1 1 1   -6  -15   14 o   10.921   4.7552  -0.4620   2.5401  -1.7086   2.8880   3.7980   5.3385   10.593   4.8084   19.808   7.5067 -9.214352 8.914693 
1 1 1   -6  -15   15 o   47.589   3.3452   29.852   4.1310   25.155   5.0489   39.364   7.1850   43.483   4.5118   54.382   5.1194 -10.89877 6.823880 
1 1 1   -6  -15   16 o  130.659   2.8203  223.708   9.6235  218.646   12.852  230.170   14.520  128.982   3.8153  132.246   4.2043 -3.263901 5.677378 
1 1 1   -6  -15   18 o  172.697   3.0247  391.401   13.641  367.341   17.803  425.613   21.229  166.959   4.0831  179.527   4.5281 -12.56706 6.097138 
1 1 1   -6  -15   19 o   76.027   2.5972   75.803   5.1567   79.803   6.7683   70.269   7.9615   77.899   3.3270   72.827   4.2040 5.071945 5.361189 
1 1 1   -6  -15   20 o  107.386   2.5333  151.343   7.1043  154.708   9.5970  147.264   10.567  108.356   3.3915  105.585   3.8322 2.771263 5.117426 
1 1 1   -6  -15   21 o   30.024   2.9521   11.981   2.2847   14.173   2.8767   8.2348   3.7599   32.587   3.4319   24.233   5.9783 8.354326 6.893294 
1 1 1   -6  -15   22 o   28.780   2.7842   11.009   2.0664   11.867   2.5902   9.5054   3.4271   29.770   3.3923   26.159   5.1997 3.610840 6.208434 
1 1 1   -6  -15   23 o   34.435   2.2217   15.647   1.9873   14.943   2.5598   16.715   3.1528   33.512   2.9552   35.341   3.4605 -1.828846 4.550641 
1 1 1   -6  -14    1 o  178.305   3.2264  416.306   15.024  404.137   21.070  428.892   21.428  175.425   4.5992  180.731   4.5399 -5.305923 6.462435 
1 1 1   -6  -14    2 f  108.572   2.8748  154.260   8.1512  140.349   11.302  169.341   11.767  103.434   4.1839  113.643   3.9650 -10.20883 5.764239 
1 1 1   -6  -14    3 o   31.041   3.9332   12.832   3.1169   10.563   4.6298   14.713   4.2151   27.740   6.5039   33.088   5.0370 -5.347715 8.226274 
1 1 1   -6  -14    4 o   53.639   4.1630   37.964   5.7859   0.0000   0.0000   37.964   5.7859  ?   ?    53.639   4.1630 0.000000 4.163032 
1 1 1   -6  -14    5 o   15.548   5.2739   2.9425   2.5535   3.8225   3.8106   2.2252   3.4402   18.207   6.4293   15.716   6.0093 2.491060 8.800419 
1 1 1   -6  -14    6 o   58.023   4.1920   44.391   6.3093   44.391   6.3093   0.0000   0.0000   58.023   4.1920  ?   ?  0.000000 4.191982 
1 1 1   -6  -14    7 o  157.167   2.9613  323.305   12.154  309.753   16.964  337.600   17.423  153.650   4.2277  160.421   4.1589 -6.770401 5.930379 
1 1 1   -6  -14    8 f  120.958   2.7425  191.441   8.6630  176.203   11.962  208.251   12.563  115.915   3.9514  126.034   3.8170 -10.11939 5.493913 
1 1 1   -6  -14    9 o  147.842   2.8740  286.074   11.096  274.228   15.559  298.335   15.829  144.569   4.1212  150.807   4.0193 -6.238327 5.756627 
1 1 1   -6  -14   10 o   43.614   2.9699   25.016   3.3625   25.974   4.9862   24.218   4.5538   44.265   4.3704   42.764   4.1289 1.501301 6.012371 
1 1 1   -6  -14   11 o  164.657   2.9898  354.967   12.856  332.634   17.551  380.824   18.885  159.181   4.2221  170.317   4.2459 -11.13565 5.987771 
1 1 1   -6  -14   12 o   92.850   3.7254  113.056   9.0335  113.056   9.0335   0.0000   0.0000   92.850   3.7254  ?   ?  0.000000 3.725446 
1 1 1   -6  -14   13 o  148.039   2.9151  286.941   11.270  290.902   15.686  282.714   16.202  148.873   4.0347  146.726   4.2283 2.147507 5.844445 
1 1 1   -6  -14   14 o   27.036   4.6879   9.8853   3.1899   15.893   4.1010   0.6836   5.0756   34.454   4.6789   16.631   6.9628 17.82298 8.388827 
1 1 1   -6  -14   16 o   75.165   2.6642   73.972   5.2298   73.101   6.9210   75.131   7.9847   74.643   3.5504   75.510   4.0641 -0.8664398 5.396493 
1 1 1   -6  -14   17 o  113.188   2.6499  167.783   7.8329  173.729   10.697  160.908   11.502  115.038   3.5605  110.639   3.9809 4.399673 5.340788 
1 1 1   -6  -14   18 o   40.048   3.0146   21.147   3.1297   21.766   3.9307   20.075   5.1731   40.527   3.7567   38.622   5.2661 1.904701 6.468777 
1 1 1   -6  -14   19 o   83.054   2.4576   90.360   5.3304   93.060   7.0927   86.855   8.0801   84.189   3.2260   81.246   3.8082 2.942665 4.990911 
1 1 1   -6  -14   20 o   54.056   2.4229   38.294   3.4203   38.387   4.4204   38.155   5.3994   53.964   3.1503   53.671   3.8784 0.2930756 4.996624 
1 1 1   -6  -14   21 o   17.547   3.7752   4.2176   1.6786   3.8737   2.0262   4.9702   2.9975   16.807   4.5186   19.108   5.6273 -2.301542 7.216998 
1 1 1   -6  -14   22 o   58.601   1.9974   45.011   3.0568   43.766   4.0926   46.583   4.5973   57.692   2.7164   59.480   2.9596 -1.788807 4.017253 
1 1 1   -6  -13    1 o  265.197   3.9469  921.687   27.335  910.835   38.569  932.640   38.747  263.142   5.6124  266.287   5.5717 -3.145233 7.908418 
1 1 1   -6  -13    2 o  138.979   2.9330  252.707   10.645  256.556   15.495  249.266   14.650  139.883   4.2416  137.904   4.0679 1.979019 5.876967 
1 1 1   -6  -13    3 o  132.814   2.8753  230.761   9.9730  224.169   14.179  237.215   14.030  130.771   4.1519  134.542   3.9931 -3.771164 5.760413 
1 1 1   -6  -13    4 o  141.398   4.1650  262.087   15.380  262.087   15.380   0.0000   0.0000  141.398   4.1650  ?   ?  0.000000 4.164993 
1 1 1   -6  -13    5 o  189.416   3.2126  469.588   15.892  460.120   22.376  479.225   22.574  187.272   4.5752  191.130   4.5226 -3.858658 6.433269 
1 1 1   -6  -13    6 o  268.850   3.9177  947.159   27.506  906.765   37.547  993.952   40.411  262.613   5.4747  274.895   5.6291 -12.28162 7.852304 
1 1 1   -6  -13    7 f   98.502   3.8448  127.137   9.8904  127.137   9.8904   0.0000   0.0000   98.502   3.8448  ?   ?  0.000000 3.844780 
1 1 1   -6  -13    8 o   25.940   4.0145   9.0261   2.6318   5.6527   3.8361   12.026   3.6173   20.743   6.4224   29.897   4.7952 -9.153627 8.014995 
1 1 1   -6  -13    9 o  139.943   2.7809  256.210   10.163  257.106   14.653  255.380   14.108  140.043   4.0066  139.591   3.8701 0.4522552 5.570466 
1 1 1   -6  -13   10 o  138.817   2.7401  252.106   9.9335  244.365   14.027  259.893   14.069  136.530   3.9340  140.816   3.8258 -4.286102 5.487596 
1 1 1   -6  -13   11 o   68.339   2.5589   61.090   4.5668   59.682   6.6683   62.333   6.2673   67.369   3.8057   68.891   3.4950 -1.521500 5.167087 
1 1 1   -6  -13   12 o  113.359   2.5722  168.108   7.6147  160.671   10.787  175.495   10.751  110.709   3.7310  115.724   3.5573 -5.014954 5.155056 
1 1 1   -6  -13   14 o   78.041   2.5861   79.689   5.2706   78.078   7.1703   81.583   7.7738   77.178   3.5575   78.872   3.7741 -1.693825 5.186516 
1 1 1   -6  -13   15 o   28.052   3.7643   10.504   2.6880   12.394   3.4522   7.5933   4.2840   30.391   4.4844   23.629   6.6576 6.762243 8.027053 
1 1 1   -6  -13   16 o   65.702   2.5752   56.492   4.4186   63.106   6.0637   49.004   6.4521   69.388   3.3463   60.957   4.0766 8.431805 5.274075 
1 1 1   -6  -13   17 o   64.997   2.4893   55.288   4.2254   49.127   5.4071   64.953   6.7720   61.116   3.4013   70.257   3.7040 -9.141445 5.028728 
1 1 1   -6  -13   18 o  117.551   2.5116  180.896   7.7104  176.312   10.348  186.617   11.560  115.925   3.4182  119.215   3.7132 -3.289162 5.046971 
1 1 1   -6  -13   19 o   51.857   2.3736   35.202   3.2144   36.028   4.1935   34.026   5.0052   52.326   3.0824   50.742   3.8048 1.583588 4.896688 
1 1 1   -6  -13   20 o   46.634   2.2676   28.472   2.7616   26.710   3.5617   31.129   4.3730   45.017   3.0475   48.551   3.4718 -3.534035 4.619617 
1 1 1   -6  -13   21 o   47.647   2.2246   29.735   2.7681   32.841   3.3233   22.695   5.0027   49.985   2.5544   41.144   4.7427 8.840675 5.386796 
1 1 1   -6  -12    1 o   99.558   2.7629  129.605   7.1836  135.585   10.704  124.705   9.6897  101.749   4.0284   97.598   3.8017 4.151878 5.539013 
1 1 1   -6  -12    2 o  103.154   2.7498  139.129   7.4078  133.928   10.640  144.020   10.319  101.131   4.0289  104.891   3.7672 -3.759834 5.515741 
1 1 1   -6  -12    3 o  143.008   2.8837  267.431   10.770  270.669   15.678  264.539   14.820  143.758   4.1760  142.139   3.9924 1.618912 5.777349 
1 1 1   -6  -12    4 o   86.826   2.7019   98.564   6.1264   95.151   8.9327  101.595   8.4184   85.245   4.0125   88.105   3.6588 -2.859894 5.430198 
1 1 1   -6  -12    5 o  173.561   4.2714  394.612   19.360   0.0000   0.0000  394.612   19.360  ?   ?   173.561   4.2714 0.000000 4.271383 
1 1 1   -6  -12    6 o  194.279   3.2136  493.785   16.305  495.549   23.569  492.166   22.579  194.427   4.6419  193.791   4.4614 0.6358795 6.438270 
1 1 1   -6  -12    7 o  183.535   4.4729  441.529   21.439  441.529   21.439   0.0000   0.0000  183.535   4.4729  ?   ?  0.000000 4.472909 
1 1 1   -6  -12    8 o   21.284   4.4337   6.1595   2.3844   3.2982   3.6251   8.3413   3.1656   17.337   6.2545   24.764   5.0655 -7.426731 8.048527 
1 1 1   -6  -12    9 o   90.566   2.5488  107.250   6.0284  100.152   8.6539  113.941   8.4024   87.444   3.7896   93.294   3.4487 -5.850288 5.123912 
1 1 1   -6  -12   10 o  149.125   2.7894  290.894   10.863  283.577   15.417  298.109   15.310  147.098   4.0132  150.837   3.8865 -3.739227 5.586661 
1 1 1   -6  -12   13 o   59.263   2.3909   45.930   3.7004   46.867   5.5541   45.182   4.9620   59.702   3.5788   58.651   3.2523 1.050983 4.835822 
1 1 1   -6  -12   14 o  149.557   2.7524  292.690   10.750  281.607   14.670  305.542   15.798  146.551   3.8332  152.630   3.9634 -6.079453 5.513764 
1 1 1   -6  -12   15 o   37.417   2.9437   18.440   2.8532   19.956   3.8079   16.501   4.3084   38.826   3.8044   35.105   4.8272 3.720390 6.146157 
1 1 1   -6  -12   16 o  111.175   2.4835  161.700   7.2104  167.867   10.102  155.294   10.295  113.178   3.4177  108.833   3.6223 4.345436 4.980131 
1 1 1   -6  -12   17 o  136.331   2.5812  243.223   9.1899  274.879   13.675  217.151   12.410  144.780   3.6167  128.670   3.6932 16.10960 5.169169 
1 1 1   -6  -12   18 o  146.470   2.6068  280.811   9.9714  295.512   14.255  266.727   13.953  150.083   3.6371  142.565   3.7476 7.517624 5.222328 
1 1 1   -6  -12   19 o   47.583   2.2243   29.624   2.7641   29.784   3.5968   29.392   4.3197   47.590   2.9080   47.196   3.5303 0.3945923 4.573812 
1 1 1   -6  -11    1 o  242.810   3.6890  771.214   23.392  774.983   33.530  767.641   32.651  243.174   5.2799  242.039   5.1656 1.135666 7.386481 
1 1 1   -6  -11    2 f  116.442   3.8161  177.373   11.604   0.0000   0.0000  177.373   11.604  ?   ?   116.442   3.8161 0.000000 3.816124 
1 1 1   -6  -11    3 o  135.208   4.0740  239.208   14.385  239.208   14.385   0.0000   0.0000  135.208   4.0740  ?   ?  0.000000 4.073973 
1 1 1   -6  -11    4 o  135.880   2.8186  241.330   10.002  231.258   14.101  251.527   14.189  132.942   4.0616  138.656   3.9185 -5.713684 5.643663 
1 1 1   -6  -11    5 o   80.446   3.9271   84.673   8.2503   84.673   8.2503   0.0000   0.0000   80.446   3.9271  ?   ?  0.000000 3.927074 
1 1 1   -6  -11    6 o   98.800   2.6340  127.582   6.7961  130.911   10.138  124.865   9.1584  100.026   3.8812   97.703   3.5894 2.322960 5.286506 
1 1 1   -6  -11    7 o   42.582   3.0228   23.827   3.3396   27.358   5.1906   21.333   4.3624   45.495   4.4247   40.148   4.2241 5.347542 6.117307 
1 1 1   -6  -11    8 o  208.759   3.2695  570.001   17.825  558.553   25.107  581.634   25.310  206.476   4.6562  210.707   4.5996 -4.231369 6.544963 
1 1 1   -6  -11    9 o  127.132   3.8382  211.576   12.743  211.576   12.743   0.0000   0.0000  127.132   3.8382  ?   ?  0.000000 3.838203 
1 1 1   -6  -11   11 o   48.250   2.5215   30.522   3.1662   36.046   4.9755   26.762   4.1045   52.341   3.6631   45.079   3.5143 7.262257 5.076313 
1 1 1   -6  -11   12 o  184.187   2.9667  443.859   14.270  445.547   20.521  442.279   19.857  184.342   4.2628  183.686   4.1394 0.6559906 5.941843 
1 1 1   -6  -11   13 o   85.460   2.3052   95.487   5.1448   99.200   7.6190   92.376   6.9752   87.044   3.3517   84.008   3.1794 3.035851 4.619769 
1 1 1   -6  -11   14 o   31.811   3.1031   13.371   2.5451   15.273   3.3784   10.876   3.8701   33.916   3.8843   28.287   5.4364 5.629208 6.681476 
1 1 1   -6  -11   15 o  206.711   3.1488  559.474   16.998  583.298   24.831  538.466   23.317  210.763   4.5114  202.527   4.4086 8.235870 6.307839 
1 1 1   -6  -11   16 f   50.814   2.3475   33.770   3.1152   28.476   4.0160   41.766   4.9360   46.506   3.3287   56.363   3.3688 -9.857193 4.735968 
1 1 1   -6  -11   17 o  130.036   2.4586  221.207   8.3493  200.615   10.873  250.791   13.033  123.735   3.3650  138.310   3.6083 -14.57499 4.933816 
1 1 1   -6  -11   18 o  173.742   2.7546  395.142   12.499  399.076   17.562  391.103   17.792  174.398   3.8560  172.627   3.9465 1.770676 5.517572 
1 1 1   -6  -10    1 o  174.758   3.1037  399.140   14.165  402.723   20.521  395.879   19.577  175.456   4.4784  173.971   4.3089 1.485367 6.214746 
1 1 1   -6  -10    2 o  105.345   2.7322  145.005   7.5166  147.174   10.990  143.100   10.303  106.091   3.9668  104.619   3.7710 1.471817 5.473186 
1 1 1   -6  -10    3 o  412.339   5.3995  2225.83   58.144  2219.26   82.249  2232.39   82.208  411.197   7.6593  412.418   7.6328 -1.220917 10.81311 
1 1 1   -6  -10    4 o  127.786   4.0691  213.536   13.579  213.536   13.579   0.0000   0.0000  127.786   4.0691  ?   ?  0.000000 4.069074 
1 1 1   -6  -10    5 f  159.976   2.9412  334.443   12.288  347.321   18.162  323.571   16.687  162.954   4.2677  157.297   4.0622 5.657516 5.891927 
1 1 1   -6  -10    7 o  189.983   3.1200  471.786   15.480  476.314   22.289  467.568   21.515  190.788   4.4735  189.038   4.3580 1.749390 6.245322 
1 1 1   -6  -10    9 o   99.696   2.4806  129.889   6.4584  132.360   9.4987  127.765   8.8076  100.594   3.6157   98.842   3.4121 1.752029 4.971528 
1 1 1   -6  -10   10 o   51.336   2.5387   34.445   3.4035   33.555   5.0865   35.167   4.5799   50.487   3.8877   51.740   3.4086 -1.252487 5.170410 
1 1 1   -6  -10   11 o  142.880   2.6408  266.882   9.8538  269.168   14.284  264.806   13.611  143.398   3.8143  142.245   3.6640 1.153275 5.289037 
1 1 1   -6  -10   12 o  209.377   3.1635  573.536   17.298  569.421   24.564  577.583   24.363  208.417   4.5130  209.918   4.4441 -1.500885 6.333844 
1 1 1   -6  -10   13 o  102.404   3.3804  137.268   9.0402  137.268   9.0402   0.0000   0.0000  102.404   3.3804  ?   ?  0.000000 3.380373 
1 1 1   -6  -10   14 o   56.538   2.1455   41.785   3.1678   45.875   4.7779   38.577   4.2315   59.125   3.1053   54.214   3.0004 4.910339 4.318024 
1 1 1   -6  -10   15 o   90.751   2.2752  107.679   5.3923  127.784   8.0745   91.495   7.2446   98.804   3.1293   83.593   3.3186 15.21098 4.561288 
1 1 1   -6  -10   16 o  114.685   2.3241  171.997   6.9606  176.099   9.7833  167.793   9.9055  115.964   3.2305  113.184   3.3512 2.780075 4.654706 
1 1 1   -6  -10   17 o   91.672   2.1264  109.879   5.0907  105.655   6.8790  114.993   7.5691   89.839   2.9320   93.712   3.0928 -3.873016 4.261706 
1 1 1   -6   -9    1 o  230.440   3.5515  693.995   21.373  706.608   30.913  682.445   29.583  232.418   5.0931  228.420   4.9591 3.997955 7.108601 
1 1 1   -6   -9    2 o  167.687   4.3239  367.628   18.935  367.628   18.935   0.0000   0.0000  167.687   4.3239  ?   ?  0.000000 4.323918 
1 1 1   -6   -9    3 o  100.654   2.6673  132.352   7.0113  134.187   10.280  130.756   9.5873  101.322   3.8850  100.024   3.6703 1.298111 5.344568 
1 1 1   -6   -9    4 o  207.247   3.2854  561.256   17.782  547.437   24.855  575.743   25.450  204.605   4.6516  209.828   4.6444 -5.223511 6.573281 
1 1 1   -6   -9    5 o  163.621   2.9250  349.787   12.499  354.714   18.039  345.238   17.333  164.717   4.1936  162.508   4.0842 2.209915 5.853813 
1 1 1   -6   -9    8 o  373.436   4.9096  1824.79   47.880  1808.42   67.289  1841.58   68.145  371.367   6.9382  374.751   6.9630 -3.384125 9.829638 
1 1 1   -6   -9    9 o  173.141   2.8920  391.766   13.076  387.720   18.552  395.761   18.434  172.169   4.1261  173.951   4.0580 -1.781021 5.787226 
1 1 1   -6   -9   10 o   97.936   2.3992  125.326   6.1363  131.643   9.1591  120.182   8.2655  100.336   3.4954   95.876   3.3011 4.459785 4.807847 
1 1 1   -6   -9   11 o   40.792   2.4820   21.827   2.6315   24.676   4.0752   19.789   3.4463   43.281   3.6393   38.746   3.4417 4.534660 5.008946 
1 1 1   -6   -9   12 o  228.658   3.3334  683.911   19.905  702.620   29.063  667.380   27.318  231.544   4.8063  225.692   4.6349 5.852325 6.676981 
1 1 1   -6   -9   13 o   36.395   2.3769   17.388   2.2467   16.522   3.4356   18.035   2.9698   35.324   3.7831   37.001   3.1020 -1.677479 4.892242 
1 1 1   -6   -9   14 o  133.460   2.4414  232.872   8.5091  228.318   11.999  237.479   12.069  132.062   3.4791  134.690   3.4311 -2.628052 4.886384 
1 1 1   -6   -9   15 o  128.690   2.4097  216.544   8.0983  206.995   11.073  227.526   11.875  125.739   3.3720  131.819   3.4495 -6.080101 4.823846 
1 1 1   -6   -9   16 o  130.363   2.3550  222.221   8.0176  208.165   10.752  239.824   12.033  126.092   3.2653  135.325   3.4048 -9.233421 4.717440 
1 1 1   -6   -8    1 f   12.606   4.9827   1.1144   2.4274  -0.9693   3.4920   3.0626   3.3765   12.561   5.5195   16.767   6.0379 -4.205389 8.180537 
1 1 1   -6   -8    2 o  307.915   4.2683  1239.28   34.323  1195.16   46.919  1290.07   50.341  302.240   5.9443  313.991   6.1392 -11.75156 8.545415 
1 1 1   -6   -8    3 o  273.880   3.8977  980.291   27.878  968.656   39.088  992.336   39.772  272.136   5.5000  275.440   5.5291 -3.303894 7.798765 
1 1 1   -6   -8    4 o  149.887   2.8128  293.484   11.010  284.605   15.333  302.937   15.820  147.569   3.9787  152.247   3.9790 -4.678528 5.626948 
1 1 1   -6   -8    6 o  228.595   3.4239  682.821   20.440  672.345   28.713  693.584   29.104  226.754   4.8487  230.309   4.8389 -3.554413 6.850203 
1 1 1   -6   -8    7 o  163.404   3.9787  349.006   16.979   0.0000   0.0000  349.006   16.979  ?   ?   163.404   3.9787 0.000000 3.978712 
1 1 1   -6   -8    8 o   67.449   2.4461   59.428   4.3086   63.569   6.5275   56.231   5.7355   69.649   3.6010   65.511   3.3638 4.137886 4.927728 
1 1 1   -6   -8    9 o  371.847   4.8725  1808.80   47.316  1839.06   68.313  1780.90   65.601  374.582   6.9833  368.645   6.8140 5.937531 9.756929 
1 1 1   -6   -8   10 o  265.410   3.7188  920.964   25.776  933.058   37.144  909.729   35.799  266.971   5.3276  263.628   5.1998 3.342651 7.444479 
1 1 1   -6   -8   11 o  143.725   2.5814  269.927   9.6891  278.729   14.174  262.205   13.275  145.993   3.7176  141.607   3.5897 4.386337 5.167857 
1 1 1   -6   -8   12 o   87.271   2.2194   99.514   5.0583  102.422   7.4075   96.973   6.9240   88.506   3.2048   86.124   3.0785 2.381805 4.443906 
1 1 1   -6   -8   13 o  147.631   2.5502  284.878   9.8319  289.730   14.175  280.379   13.649  148.803   3.6476  146.389   3.5703 2.414612 5.104090 
1 1 1   -6   -8   14 o  117.701   3.2719  181.258   10.057  181.258   10.057   0.0000   0.0000  117.701   3.2719  ?   ?  0.000000 3.271945 
1 1 1   -6   -8   15 o  255.529   3.5276  854.907   23.540  861.503   33.523  848.489   33.064  256.162   5.0110  254.228   4.9801 1.933716 7.064813 
1 1 1   -6   -7    1 o  223.740   3.4327  654.050   20.057  664.826   28.891  644.025   27.867  225.506   4.9057  221.956   4.8077 3.550552 6.868773 
1 1 1   -6   -7    2 o  258.642   3.7574  874.113   25.379  866.920   35.714  881.452   36.073  257.484   5.3111  259.633   5.3201 -2.148560 7.517454 
1 1 1   -6   -7    5 o  356.654   4.7292  1662.88   44.048  1673.67   62.840  1652.46   61.761  357.598   6.7289  355.333   6.6556 2.264832 9.464435 
1 1 1   -6   -7    6 o  337.979   4.5250  1493.20   39.939  1490.40   56.447  1496.02   56.518  337.476   6.4048  338.113   6.4007 -0.6366577 9.054873 
1 1 1   -6   -7    7 o  315.571   6.0553  1303.00   49.903  1303.00   49.903   0.0000   0.0000  315.571   6.0553  ?   ?  0.000000 6.055334 
1 1 1   -6   -7    8 o  181.526   2.9480  430.493   13.975  430.455   19.826  430.531   19.703  181.470   4.1834  181.488   4.1571 -0.1719666E-01 5.897679 
1 1 1   -6   -7    9 o  215.586   3.2469  607.304   18.280  588.077   25.194  628.682   26.565  212.076   4.5489  219.270   4.6392 -7.193527 6.497259 
1 1 1   -6   -7   10 o  172.304   4.0015  388.123   18.006  388.123   18.006   0.0000   0.0000  172.304   4.0015  ?   ?  0.000000 4.001505 
1 1 1   -6   -7   11 o  225.847   3.2888  666.662   19.398  675.656   27.895  658.241   26.992  227.253   4.7003  224.314   4.6077 2.939438 6.582044 
1 1 1   -6   -7   12 o  134.915   2.4680  237.835   8.6956  246.928   12.704  229.819   11.928  137.423   3.5399  132.581   3.4449 4.841736 4.939466 
1 1 1   -6   -7   13 o   61.489   2.0949   49.398   3.3639   48.417   4.8525   50.305   4.6675   60.778   3.0671   62.035   2.8811 -1.256996 4.208085 
1 1 1   -6   -7   14 o   62.277   2.8615   50.711   4.6538   50.711   4.6538   0.0000   0.0000   62.277   2.8615  ?   ?  0.000000 2.861473 
1 1 1   -6   -7   15 o  270.570   5.1898  960.999   36.671  960.999   36.671   0.0000   0.0000  270.570   5.1898  ?   ?  0.000000 5.189809 
1 1 1   -6   -6    1 o  361.374   4.8193  1707.08   45.481  1691.84   63.754  1722.88   64.902  359.563   6.7895  362.839   6.8494 -3.275818 9.644239 
1 1 1   -6   -6    3 o  283.845   3.9777  1052.82   29.486  1026.21   40.662  1082.32   42.820  280.136   5.5581  287.682   5.6996 -7.545563 7.960974 
1 1 1   -6   -6    4 o   93.145   2.4470  113.320   5.9524  120.184   8.6637  107.184   8.1919   95.911   3.4589   90.575   3.4632 5.335732 4.894707 
1 1 1   -6   -6    5 o  428.562   5.5153  2401.74   61.728  2334.03   84.374  2479.70   90.544  422.195   7.6524  435.119   7.9682 -12.92404 11.04771 
1 1 1   -6   -6    6 o  156.271   2.7681  318.997   11.297  330.998   16.429  308.233   15.559  159.153   3.9527  153.584   3.8792 5.568298 5.538253 
1 1 1   -6   -6    7 o  197.277   3.0877  508.429   15.908  491.995   21.874  526.877   23.176  194.018   4.3170  200.773   4.4202 -6.755356 6.178571 
1 1 1   -6   -6    8 o  331.298   6.2808  1436.24   54.341   0.0000   0.0000  1436.24   54.341  ?   ?   331.298   6.2808 0.000000 6.280790 
1 1 1   -6   -6    9 o  426.083   5.4544  2374.66   60.693  2345.72   84.580  2405.38   87.143  423.126   7.6543  428.448   7.7882 -5.321198 10.91989 
1 1 1   -6   -6   10 f  528.529   6.6188  3657.89   91.357  3633.15  128.100  3683.49  130.326  526.008   9.3253  529.608   9.4228 -3.600464 13.25710 
1 1 1   -6   -6   11 o  133.655   3.4813  233.469   12.151  233.469   12.151   0.0000   0.0000  133.655   3.4813  ?   ?  0.000000 3.481300 
1 1 1   -6   -6   12 f  249.040   4.9422  811.660   32.143  811.660   32.143   0.0000   0.0000  249.040   4.9422  ?   ?  0.000000 4.942221 
1 1 1   -6   -6   13 o  234.282   4.6961  718.538   28.732  718.538   28.732   0.0000   0.0000  234.282   4.6961  ?   ?  0.000000 4.696114 
1 1 1   -6   -6   14 o   48.328   2.8341   30.637   3.5613   30.637   3.5613   0.0000   0.0000   48.328   2.8341  ?   ?  0.000000 2.834132 
1 1 1   -6   -5    2 o  390.702   5.1166  1995.86   52.206  1947.53   71.732  2050.30   76.125  385.703   7.1214  395.713   7.3663 -10.01031 10.24581 
1 1 1   -6   -5    3 o  442.008   5.6810  2555.21   65.576  2559.56   92.849  2550.89   92.630  442.024   8.0433  441.276   8.0380 0.7481995 11.37120 
1 1 1   -6   -5    4 o  392.989   5.1281  2019.23   52.630  2008.90   73.908  2029.87   74.962  391.734   7.2245  393.764   7.2897 -2.030334 10.26322 
1 1 1   -6   -5    5 o  410.629   5.3128  2204.68   56.972  2196.43   80.215  2213.08   80.932  409.588   7.4992  411.133   7.5378 -1.544464 10.63280 
1 1 1   -6   -5    6 o  299.073   4.0994  1168.86   32.018  1134.94   43.754  1207.97   46.978  294.593   5.6872  303.903   5.9193 -9.310211 8.208647 
1 1 1   -6   -5    7 o  114.330   2.4432  170.729   7.2949  166.900   10.150  174.820   10.491  113.024   3.4389  115.674   3.4728 -2.649979 4.887398 
1 1 1   -6   -5    8 o   99.095   2.7099  128.272   7.0130  113.057   8.0450  176.427   14.312   93.024   3.3116  116.173   4.7174 -23.14925 5.763697 
1 1 1   -6   -5    9 o  233.842   3.3838  714.460   20.664  719.488   29.382  709.539   29.068  234.590   4.7959  232.964   4.7779 1.626617 6.769722 
1 1 1   -6   -5   10 o  414.060   5.3036  2242.38   57.349  2232.63   80.650  2252.35   81.566  412.820   7.4808  414.630   7.5327 -1.809875 10.61624 
1 1 1   -6   -5   11 o  160.277   3.7498  335.751   15.696  335.751   15.696   0.0000   0.0000  160.277   3.7498  ?   ?  0.000000 3.749815 
1 1 1   -6   -5   12 o  403.105   5.1595  2126.30   54.315  2146.11   77.590  2107.26   76.059  404.538   7.3443  400.879   7.2652 3.659363 10.33063 
1 1 1   -6   -5   13 o  261.067   3.5880  891.125   24.462  883.478   34.250  899.089   34.951  259.777   5.0485  262.054   5.1071 -2.277100 7.181228 
1 1 1   -6   -5   14 o  144.189   2.4300  271.685   9.1501  268.678   12.807  274.821   13.078  143.335   3.4214  144.962   3.4544 -1.627029 4.862013 
1 1 1   -6   -5   15 o   71.598   2.7078   67.018   5.0631   67.018   5.0631   0.0000   0.0000   71.598   2.7078  ?   ?  0.000000 2.707814 
1 1 1   -6   -4    1 o  344.700   4.6229  1553.50   41.615  1536.30   58.111  1571.61   59.624  342.569   6.4955  346.470   6.5896 -3.901001 9.252810 
1 1 1   -6   -4    2 o  232.430   3.4656  705.941   21.036  715.086   30.063  697.168   29.445  233.843   4.9228  230.898   4.8831 2.945480 6.933881 
1 1 1   -6   -4    3 o  234.046   3.4694  715.774   21.205  724.093   30.285  707.773   29.701  235.316   4.9282  232.652   4.8884 2.664246 6.941425 
1 1 1   -6   -4    4 o  315.873   4.2879  1304.18   35.372  1310.20   50.274  1298.28   49.776  316.436   6.0836  314.997   6.0509 1.438873 8.580428 
1 1 1   -6   -4    5 o  296.480   4.0814  1148.77   31.601  1172.50   45.530  1126.70   43.896  299.393   5.8232  293.496   5.7270 5.897217 8.167515 
1 1 1   -6   -4    6 o  383.676   5.0045  1924.53   50.145  1949.61   71.906  1900.79   69.964  385.924   7.1346  381.076   7.0302 4.848175 10.01631 
1 1 1   -6   -4    7 o  144.489   2.6284  272.695   9.9178  268.242   13.858  277.370   14.200  143.281   3.7036  145.698   3.7319 -2.416733 5.257740 
1 1 1   -6   -4    8 o  322.036   4.3138  1355.39   36.279  1331.35   50.246  1381.57   52.437  319.030   6.0308  324.978   6.1786 -5.947235 8.633940 
1 1 1   -6   -4    9 o  357.990   4.7017  1675.32   43.956  1710.06   63.454  1643.28   60.949  361.468   6.7220  354.355   6.5861 7.112366 9.410747 
1 1 1   -6   -4   10 o  387.605   5.0089  1964.48   50.702  1951.64   71.149  1977.74   72.272  386.070   7.0568  388.633   7.1209 -2.562744 10.02527 
1 1 1   -6   -4   11 o  109.567   3.2509  156.859   9.3021  156.859   9.3021   0.0000   0.0000  109.567   3.2509  ?   ?  0.000000 3.250947 
1 1 1   -6   -4   12 o  232.608   3.3232  707.075   20.187  702.256   28.340  712.039   28.763  231.721   4.6831  233.326   4.7203 -1.605347 6.649298 
1 1 1   -6   -4   13 o  164.957   3.8054  355.786   16.393   0.0000   0.0000  355.786   16.393  ?   ?   164.957   3.8054 0.000000 3.805394 
1 1 1   -6   -4   14 o   97.165   3.0562  123.418   7.7550  123.418   7.7550   0.0000   0.0000   97.165   3.0562  ?   ?  0.000000 3.056179 
1 1 1   -6   -4   15 o  140.369   3.4613  257.756   12.688  257.756   12.688   0.0000   0.0000  140.369   3.4613  ?   ?  0.000000 3.461264 
1 1 1   -6   -4   16 o   68.374   1.9610   61.090   3.5016   53.944   4.9840   68.056   4.9206   64.220   2.9718   72.146   2.6116 -7.926956 3.956246 
1 1 1   -6   -4   17 o  139.803   2.3906  255.544   8.7282  284.436   13.429  234.411   11.485  147.386   3.4888  133.820   3.2864 13.56606 4.792938 
1 1 1   -6   -4   18 o  197.309   2.9087  509.429   14.988  527.067   21.974  494.084   20.495  200.464   4.1973  194.121   4.0428 6.342682 5.827693 
1 1 1   -6   -4   19 o  254.444   3.5031  848.319   23.278  830.364   32.302  867.717   33.575  251.313   4.9217  256.874   5.0050 -5.560364 7.019470 
1 1 1   -6   -4   20 o   35.317   1.9447   16.355   1.7868   20.661   2.7483   13.203   2.3516   39.646   2.6700   31.628   2.8785 8.018053 3.926169 
1 1 1   -6   -4   21 o   75.527   1.9743   74.581   3.8941   81.344   5.7811   68.964   5.2688   78.824   2.8084   72.581   2.7797 6.243446 3.951392 
1 1 1   -6   -4   22 o   43.234   1.9885   24.444   2.2452   28.070   3.4307   21.727   2.9693   46.206   2.8571   40.634   2.8155 5.571888 4.011242 
1 1 1   -6   -4   23 o   15.730   3.2924   3.3674   1.3091   2.3004   2.1612   3.9858   1.6452   13.945   4.8476   17.085   3.7868 -3.139982 6.151304 
1 1 1   -6   -4   24 o  148.449   2.5275  288.746   9.7988  296.233   14.318  282.149   13.439  150.081   3.6530  146.509   3.5125 3.571747 5.067737 
1 1 1   -6   -4   25 o  122.590   2.3626  196.996   7.5639  177.188   10.300  220.185   11.144  116.023   3.3993  129.367   3.2986 -13.34375 4.736622 
1 1 1   -6   -4   26 o   36.575   2.2839   17.622   2.1707   22.814   3.5995   14.655   2.7211   41.446   3.3543   33.195   3.1778 8.251591 4.620567 
1 1 1   -6   -4   27 o   51.883   2.1606   35.345   2.9275   34.055   4.4445   36.333   3.8908   50.617   3.3817   52.420   2.8529 -1.802959 4.424350 
1 1 1   -6   -4   28 o   85.785   2.2111   96.793   4.9535   91.048   7.1313  102.149   6.8858   82.834   3.2966   87.859   3.0011 -5.024567 4.458025 
1 1 1   -6   -4   29 o   38.347   2.3737   19.479   2.3655   22.817   3.7299   17.233   3.0594   41.186   3.5010   35.815   3.3084 5.370819 4.816884 
1 1 1   -6   -3    1 o  315.147   4.3118  1298.66   35.487  1304.40   50.422  1293.03   49.954  315.620   6.1174  314.246   6.0870 1.374542 8.629818 
1 1 1   -6   -3    2 o  160.907   2.8476  338.281   11.966  345.722   17.176  331.264   16.679  162.617   4.0446  159.182   4.0122 3.435120 5.697050 
1 1 1   -6   -3    3 o  268.535   3.8107  942.579   26.724  954.932   38.244  930.792   37.358  270.145   5.4209  266.714   5.3634 3.430420 7.625765 
1 1 1   -6   -3    4 o  182.677   4.2336  436.259   20.197  436.259   20.197   0.0000   0.0000  182.677   4.2336  ?   ?  0.000000 4.233618 
1 1 1   -6   -3    6 o  157.907   2.7575  325.718   11.371  342.225   16.597  311.112   15.612  161.826   3.9272  154.296   3.8743 7.529663 5.516647 
1 1 1   -6   -3    7 f  312.133   4.2159  1273.26   34.366  1263.75   48.157  1283.13   49.057  310.833   5.9325  313.202   5.9977 -2.368469 8.436030 
1 1 1   -6   -3    8 o  132.564   3.5763  229.604   12.381  229.604   12.381   0.0000   0.0000  132.564   3.5763  ?   ?  0.000000 3.576272 
1 1 1   -6   -3    9 o  219.747   4.6020  631.207   26.410   0.0000   0.0000  631.207   26.410  ?   ?   219.747   4.6020 0.000000 4.602033 
1 1 1   -6   -3   10 o  261.987   3.6582  896.884   25.029  882.006   34.775  912.875   36.052  259.714   5.1271  264.212   5.2249 -4.498505 7.320345 
1 1 1   -6   -3   11 o  308.809   4.1461  1246.50   33.436  1230.12   46.592  1263.89   48.013  306.621   5.8185  310.790   5.9155 -4.169128 8.297530 
1 1 1   -6   -3   12 o  237.683   3.3879  738.265   21.029  755.987   30.415  722.034   29.108  240.418   4.8443  234.965   4.7436 5.452805 6.780030 
1 1 1   -6   -3   14 o  244.274   3.4433  780.212   21.966  777.497   31.052  782.931   31.076  243.680   4.8796  244.532   4.8662 -0.8519440 6.891307 
1 1 1   -6   -3   15 o  192.041   2.9360  482.182   14.725  490.832   21.279  474.235   20.397  193.626   4.2082  190.336   4.1034 3.289459 5.877661 
1 1 1   -6   -3   16 o  118.746   2.3108  184.307   7.1661  170.735   9.9778  198.767   10.299  114.227   3.3448  123.259   3.1994 -9.032204 4.628581 
1 1 1   -6   -3   17 o   86.659   2.1239   98.161   4.8066  109.760   7.4705   89.967   6.2788   91.582   3.1235   82.927   2.8993 8.654610 4.261718 
1 1 1   -6   -3   18 o  133.224   2.4263  232.098   8.4416  241.024   12.572  224.769   11.392  135.647   3.5488  131.018   3.3295 4.629120 4.866172 
1 1 1   -6   -3   19 o  134.139   2.4381  235.346   8.5407  242.160   12.604  229.561   11.613  135.939   3.5505  132.380   3.3592 3.558716 4.887715 
1 1 1   -6   -3   20 o  116.762   2.3288  178.319   7.1011  199.986   11.013  162.902   9.2900  123.535   3.4138  111.520   3.1898 12.01521 4.672188 
1 1 1   -6   -3   21 o   95.467   2.2405  119.205   5.5859  107.077   7.8463  131.669   7.9540   90.389   3.3240  100.263   3.0377 -9.874199 4.502962 
1 1 1   -6   -3   22 o   88.628   2.2507  102.763   5.2093  102.460   7.7238  103.015   7.0556   88.394   3.3459   88.666   3.0471 -0.2711945 4.525452 
1 1 1   -6   -3   23 o  104.895   2.3387  144.026   6.4064  156.464   9.8389  134.871   8.4411  109.173   3.4509  101.399   3.1876 7.773170 4.697874 
1 1 1   -6   -3   24 o   87.379   2.3052   99.985   5.2603   96.721   7.7391  102.788   7.1718   85.787   3.4544   88.492   3.1033 -2.704910 4.643644 
1 1 1   -6   -3   25 o  128.566   2.5273  216.801   8.4855  203.247   11.963  230.528   12.038  124.170   3.6891  132.309   3.4841 -8.138809 5.074248 
1 1 1   -6   -3   26 o   37.069   2.6906   18.161   2.5870   10.831   3.9147   23.844   3.4469   27.930   5.5625   42.420   3.1336 -14.49040 6.384450 
1 1 1   -6   -3   27 o   73.253   2.3658   70.541   4.5258   77.202   7.0571   65.887   5.8985   76.317   3.5409   70.600   3.1992 5.717270 4.772065 
1 1 1   -6   -3   28 o   12.216   4.3657   1.7368   1.7620  -0.2704   3.0649   2.7278   2.1535   12.063   5.2380   14.529   4.8433 -2.466117 7.134016 
1 1 1   -6   -3   29 o   30.676   3.0563   12.627   2.4158   11.101   3.7036   13.757   3.1873   28.025   5.2534   31.769   3.9252 -3.744205 6.557835 
1 1 1   -6   -2    1 o  230.588   3.4710  695.024   20.902  696.845   29.560  693.202   29.559  230.767   4.9050  230.162   4.9177 0.6052399 6.945694 
1 1 1   -6   -2    2 o  278.632   3.9286  1015.11   28.587  1019.07   40.606  1011.22   40.252  278.985   5.5733  277.911   5.5462 1.073395 7.862694 
1 1 1   -6   -2    3 o  116.425   2.5467  177.088   7.7433  176.681   10.902  177.501   11.000  116.260   3.5907  116.529   3.6146 -0.2687378 5.094953 
1 1 1   -6   -2    4 o  170.104   2.8942  378.065   12.857  377.072   18.088  379.078   18.279  169.828   4.0783  170.277   4.1106 -0.4493408 5.790467 
1 1 1   -6   -2    5 f  115.808   3.5251  175.266   10.661  175.266   10.661   0.0000   0.0000  115.808   3.5251  ?   ?  0.000000 3.525116 
1 1 1   -6   -2    6 o  242.649   3.5183  769.357   22.295  741.953   30.444  801.055   32.742  238.209   4.8938  247.503   5.0656 -9.293732 7.043385 
1 1 1   -6   -2    7 o  121.144   2.4834  191.692   7.8567  191.066   11.072  192.327   11.150  120.927   3.5060  121.325   3.5192 -0.3981247 4.967561 
1 1 1   -6   -2    8 f   93.049   2.3315  113.085   5.6655  111.928   7.9703  114.267   8.0549   92.560   3.2973   93.522   3.2980 -0.9622650 4.663568 
1 1 1   -6   -2    9 o  275.725   5.4200  994.137   39.027  994.137   39.027   0.0000   0.0000  275.725   5.4200  ?   ?  0.000000 5.420013 
1 1 1   -6   -2   10 o   77.534   3.2309   78.540   6.5419   78.540   6.5419   0.0000   0.0000   77.534   3.2309  ?   ?  0.000000 3.230863 
1 1 1   -6   -2   11 o  247.398   3.5133  799.787   22.699  802.950   32.251  796.682   31.955  247.796   4.9837  246.829   4.9573 0.9671936 7.029352 
1 1 1   -6   -2   12 o  142.093   2.5704  263.760   9.5381  276.858   13.943  252.239   13.077  145.544   3.6683  138.925   3.6043 6.619476 5.142684 
1 1 1   -6   -2   13 o   23.216   3.8146   7.2316   2.2324   8.1431   3.3301   6.4877   3.0085   24.468   5.3598   21.831   5.3247 2.637791 7.555077 
1 1 1   -6   -2   14 o  134.650   2.5155  236.912   8.8454  240.732   12.760  233.379   12.273  135.680   3.6012  133.596   3.5177 2.083588 5.034130 
1 1 1   -6   -2   15 o  180.213   4.1208  425.133   19.394  425.133   19.394   0.0000   0.0000  180.213   4.1208  ?   ?  0.000000 4.120760 
1 1 1   -6   -2   16 o  164.936   2.7248  355.715   11.736  336.667   16.262  376.424   16.956  160.343   3.8835  169.553   3.8293 -9.209869 5.453886 
1 1 1   -6   -2   17 f  245.537   3.4876  789.412   22.364  764.527   31.034  816.294   32.255  241.304   4.9247  249.331   4.9537 -8.027527 6.985088 
1 1 1   -6   -2   18 o   81.459   2.2150   86.753   4.7120   99.589   7.5261   78.477   6.0430   87.211   3.3045   77.437   2.9882 9.774399 4.455203 
1 1 1   -6   -2   19 f  222.234   3.2719  646.874   18.989  664.111   27.974  632.143   25.860  224.790   4.7652  219.386   4.5136 5.403961 6.563498 
1 1 1   -6   -2   20 o   66.476   2.2491   57.794   3.9045   75.279   6.5697   48.246   4.8550   75.798   3.3189   60.618   3.0769 15.18016 4.525774 
1 1 1   -6   -2   21 o  105.145   2.3801  144.634   6.5355  138.670   9.5293  149.931   8.9802  102.834   3.5484  106.968   3.2147 -4.134933 4.788032 
1 1 1   -6   -2   22 o   89.274   2.3611  104.290   5.5047  120.648   8.8135   93.828   7.0486   95.894   3.5194   84.603   3.1903 11.29176 4.750115 
1 1 1   -6   -2   23 o   27.300   3.3829   9.9302   2.3602   11.604   4.1067   9.1045   2.8841   29.130   5.6018   25.938   4.4159 3.191715 7.133016 
1 1 1   -6   -2   24 o   72.191   2.4499   68.278   4.6189   69.297   7.2510   67.582   5.9918   72.452   3.8460   71.739   3.1982 0.7137146 5.002042 
1 1 1   -6   -2   25 o  112.930   2.5664  167.320   7.5687  166.444   11.357  168.020   10.152  112.294   3.8726  112.952   3.4416 -0.6579208 5.180857 
1 1 1   -6   -2   26 o   58.294   2.5873   44.667   3.9389   40.616   5.9723   47.785   5.2400   55.148   4.1779   60.070   3.3537 -4.921707 5.357389 
1 1 1   -6   -2   27 o   59.626   2.5787   46.805   4.0155   58.847   6.6345   39.844   5.0443   66.424   3.8410   54.705   3.5501 11.71873 5.230333 
1 1 1   -6   -2   28 o   43.024   2.9216   24.603   3.2633   18.292   4.9892   29.322   4.3140   36.252   5.4376   46.797   3.5565 -10.54495 6.497396 
1 1 1   -6   -2   29 o   29.971   3.2786   12.113   2.5243   12.263   3.7593   11.991   3.4065   29.546   5.0538   29.386   4.5889 0.1600647 6.826354 
1 1 1   -6   -2   30 o   50.822   3.7802   35.059   4.9812   0.0000   0.0000   35.059   4.9812  ?   ?    50.822   3.7802 0.000000 3.780162 
1 1 1   -6   -1    1 o  130.207   2.6707  221.526   9.0815  224.426   12.915  218.689   12.773  131.012   3.7746  129.326   3.7819 1.685593 5.343289 
1 1 1   -6   -1    2 o  342.761   4.6000  1537.12   41.176  1522.17   57.617  1552.73   58.866  340.759   6.4746  344.147   6.5498 -3.387848 9.209802 
1 1 1   -6   -1    3 o  249.251   3.6281  812.178   23.616  786.083   32.312  842.102   34.602  245.078   5.0485  253.640   5.2238 -8.561966 7.264672 
1 1 1   -6   -1    4 f  230.561   4.8635  695.454   29.284  695.454   29.284   0.0000   0.0000  230.561   4.8635  ?   ?  0.000000 4.863548 
1 1 1   -6   -1    5 o  373.208   4.9066  1821.82   47.822  1801.83   66.826  1842.80   68.465  370.847   6.9001  375.023   6.9906 -4.175934 9.822454 
1 1 1   -6   -1    6 o  162.267   2.8013  343.977   11.871  338.293   16.566  349.976   17.020  160.884   3.9429  163.637   3.9827 -2.752838 5.604296 
1 1 1   -6   -1    7 o   62.519   3.3143   51.209   5.3919   51.209   5.3919   0.0000   0.0000   62.519   3.3143  ?   ?  0.000000 3.314317 
1 1 1   -6   -1    8 o  181.704   2.9437  431.298   13.968  445.658   20.271  418.315   19.275  184.664   4.2034  178.912   4.1254 5.751846 5.889575 
1 1 1   -6   -1    9 o  316.649   4.2594  1310.43   35.222  1313.41   49.941  1307.47   49.683  316.866   6.0352  316.150   6.0176 0.7163391 8.522584 
1 1 1   -6   -1   10 o  171.779   4.0162  385.637   18.017   0.0000   0.0000  385.637   18.017  ?   ?   171.779   4.0162 0.000000 4.016185 
1 1 1   -6   -1   11 o  411.226   5.2937  2211.81   56.850  2254.63   82.216  2172.57   78.696  414.824   7.5893  407.240   7.3996 7.583862 10.59958 
1 1 1   -6   -1   12 o   65.644   3.3447   56.458   5.7148   0.0000   0.0000   56.458   5.7148  ?   ?    65.644   3.3447 0.000000 3.344657 
1 1 1   -6   -1   13 o   94.517   2.3838  116.707   5.8841  114.928   8.3608  118.453   8.2824   93.770   3.4142   95.199   3.3314 -1.429169 4.770250 
1 1 1   -6   -1   14 o   56.005   2.5158   40.986   3.6796   39.817   5.4099   41.992   5.0194   55.045   3.7864   56.568   3.4137 -1.522358 5.098058 
1 1 1   -6   -1   16 o  110.151   2.3974  158.608   6.8964  153.115   10.036  163.521   9.4925  108.155   3.5533  111.792   3.2514 -3.636818 4.816388 
1 1 1   -6   -1   17 o   88.925   2.3158  103.383   5.3780  114.639   8.5188   95.925   6.9346   93.566   3.4863   85.614   3.1015 7.951965 4.666245 
1 1 1   -6   -1   18 o  276.799   3.8573  1004.31   27.883  962.495   38.285  1051.54   40.690  270.469   5.4202  282.666   5.5122 -12.19727 7.730655 
1 1 1   -6   -1   19 o  147.459   2.6745  284.522   10.299  318.094   16.355  262.460   13.258  155.711   4.0219  141.509   3.5876 14.20250 5.389540 
1 1 1   -6   -1   20 o   29.351   3.3204   11.431   2.5004  -3.6627   4.1712   19.896   3.1238   11.966   5.5570   38.853   3.1046 -26.88634 6.365413 
1 1 1   -6   -1   21 o  136.875   2.6619  245.232   9.5149  235.343   13.798  254.199   13.139  133.891   3.9460  139.211   3.6140 -5.320663 5.350891 
1 1 1   -6   -1   22 o  133.882   2.6771  234.719   9.3600  213.358   13.148  256.671   13.328  127.432   3.9507  139.832   3.6498 -12.40060 5.378601 
1 1 1   -6   -1   23 o   42.314   2.9119   23.582   3.1981   18.803   5.2254   26.445   4.0440   37.293   5.5332   44.741   3.4886 -7.448257 6.541171 
1 1 1   -6   -1   24 o  142.453   2.7973  266.169   10.407  257.548   15.272  273.643   14.219  139.739   4.1849  144.173   3.7764 -4.433853 5.636909 
1 1 1   -6   -1   25 o   90.985   2.5894  108.646   6.1528  115.556   9.7060  104.004   7.9554   93.512   3.9745   88.850   3.4286 4.662079 5.248934 
1 1 1   -6   -1   26 o   28.022   4.1936   10.656   2.9745   13.660   5.8234   9.5954   3.4599   30.920   7.3245   26.309   5.2200 4.610582 8.994239 
1 1 1   -6   -1   29 o   9.2113   4.0943  -0.6138   1.9752  -1.7073   3.0026   0.2204   2.6225   10.624   4.8532   11.593   4.9361 -0.9689436 6.922291 
1 1 1   -6   -1   30 o   27.719   3.6913   10.535   2.6056   5.9972   3.6591   15.204   3.7112   20.301   6.2703   33.083   4.4050 -12.78123 7.662995 
1 1 1   -6    0    1 o   50.457   2.6666   33.360   3.5013   26.769   4.7847   40.957   5.1371   45.054   4.1119   55.859   3.5398 -10.80547 5.425700 
1 1 1   -6    0    2 o  242.155   3.5767  766.628   22.619  788.993   32.827  746.413   31.209  245.503   5.1201  238.800   5.0045 6.703033 7.159606 
1 1 1   -6    0    3 o  116.427   2.5569  177.104   7.7742  188.997   11.362  166.635   10.660  120.236   3.6185  112.899   3.6156 7.337135 5.115314 
1 1 1   -6    0    4 o  220.474   3.3469  635.303   19.271  612.541   26.302  661.683   28.315  216.395   4.6541  224.893   4.8211 -8.498199 6.701056 
1 1 1   -6    0    5 o  148.263   2.7432  287.185   10.621  277.474   14.663  297.906   15.407  145.697   3.8536  150.963   3.9079 -5.266663 5.488343 
1 1 1   -6    0    6 o  251.660   3.6204  827.626   23.794  827.013   33.598  828.243   33.702  251.468   5.1160  251.654   5.1281 -0.1860504 7.243698 
1 1 1   -6    0    7 o  151.584   2.7213  300.148   10.773  299.743   15.217  300.556   15.253  151.452   3.8472  151.657   3.8513 -0.2049866 5.443692 
1 1 1   -6    0    8 o  123.763   2.5255  200.070   8.1625  199.387   11.489  200.767   11.599  123.533   3.5613  123.959   3.5830 -0.4264297 5.051795 
1 1 1   -6    0    9 o  436.598   5.5941  2492.94   63.783  2479.31   89.635  2506.91   90.781  435.065   7.8891  437.469   7.9461 -2.404510 11.19722 
1 1 1   -6    0   11 o  268.588   3.7741  942.794   26.473  926.039   36.836  960.690   38.070  266.078   5.3012  271.004   5.3791 -4.925446 7.552328 
1 1 1   -6    0   12 o  121.512   3.6094  192.980   11.454   0.0000   0.0000  192.980   11.454  ?   ?   121.512   3.6094 0.000000 3.609374 
1 1 1   -6    0   13 o  193.352   3.0713  488.582   15.508  495.527   22.319  482.100   21.565  194.634   4.3910  191.986   4.3012 2.648209 6.146601 
1 1 1   -6    0   14 o  232.304   3.4265  705.668   20.787  694.073   29.205  717.574   29.595  230.222   4.8576  234.089   4.8410 -3.867432 6.857933 
1 1 1   -6    0   15 o  195.793   3.1104  501.328   15.904  496.536   22.680  505.965   22.308  194.697   4.4605  196.553   4.3460 -1.855515 6.227690 
1 1 1   -6    0   16 o  223.437   3.3231  653.344   19.390  662.100   28.334  645.630   26.593  224.651   4.8295  221.890   4.5892 2.761200 6.662208 
1 1 1   -6    0   17 o  238.794   3.4820  746.758   21.714  746.022   31.343  747.437   30.111  238.297   5.0365  238.580   4.8328 -0.2835388 6.980112 
1 1 1   -6    0   18 o  171.413   2.9026  384.529   12.993  377.571   18.860  390.816   17.926  169.636   4.2573  172.639   3.9761 -3.002838 5.825307 
1 1 1   -6    0   19 o  128.948   2.6087  217.561   8.7847  215.218   13.128  219.460   11.821  128.087   3.9248  129.405   3.4979 -1.317459 5.257311 
1 1 1   -6    0   20 o   45.726   2.7117   27.463   3.2237   31.683   5.7923   25.569   3.8802   48.879   4.5915   44.038   3.4002 4.841145 5.713401 
1 1 1   -6    0   21 o   70.660   2.5531   65.346   4.7112   57.539   7.3134   70.883   6.1595   66.033   4.2637   73.543   3.2071 -7.510323 5.335240 
1 1 1   -6    0   24 o  107.069   3.8497  151.040   10.764  182.888   19.836  137.746   12.815  116.672   6.5364  101.993   4.8114 14.67917 8.116304 
1 1 1   -6    0   25 o  100.200   2.7000  131.882   7.0653  124.918   10.632  137.389   9.4549   97.112   4.1922  102.050   3.5477 -4.938248 5.491892 
1 1 1   -6    0   26 o   22.886   4.7432   7.2510   2.7417   3.8977   4.7471   8.9294   3.3585   18.928   7.0994   25.336   5.2485 -6.407776 8.828830 
1 1 1   -6    0   27 o   42.065   3.2076   23.560   3.4971   17.842   5.5877   27.242   4.4837   35.585   6.2403   45.067   3.8465 -9.482468 7.330537 
1 1 1   -6    0   28 o   57.265   2.8556   43.440   4.2705   41.610   6.6756   44.708   5.5562   55.214   4.6735   57.703   3.7067 -2.489346 5.965037 
1 1 1   -6    0   29 o   22.095   4.5898   6.8903   2.5618   2.5992   3.7321   10.714   3.5229   15.977   6.2189   27.496   5.0936 -11.51889 8.038638 
1 1 1   -6    0   30 o   15.473   5.0686   3.2732   2.3623   4.6435   3.5856   2.2222   3.1401   18.291   6.2492   14.692   5.7082 3.599397 8.463839 
1 1 1   -6    0   31 o   24.107   7.5463   9.2471   5.2798   9.2471   5.2798   0.0000   0.0000   24.107   7.5463  ?   ?  0.000000 7.546285 
1 1 1   -6    1    1 o   89.817   2.5095  105.401   5.8863  106.312   8.3235  104.490   8.3254   90.177   3.5344   89.400   3.5659 0.7767868 5.020753 
1 1 1   -6    1    2 o   98.809   2.5258  127.563   6.5177  122.611   9.0106  132.997   9.4393   96.844   3.5628  100.861   3.5836 -4.017418 5.053270 
1 1 1   -6    1    3 o  294.819   4.0942  1136.65   31.522  1113.72   43.633  1161.68   45.590  291.622   5.7293  297.814   5.8618 -6.192108 8.196670 
1 1 1   -6    1    4 o  240.868   3.5450  758.319   22.299  747.003   31.084  770.318   32.008  238.949   4.9812  242.642   5.0512 -3.693542 7.094193 
1 1 1   -6    1    5 o  258.974   3.7105  876.563   25.095  878.929   35.567  874.218   35.413  259.202   5.2543  258.508   5.2455 0.6947937 7.424474 
1 1 1   -6    1    6 f  254.201   3.6625  844.412   24.313  861.143   35.132  829.033   33.683  256.603   5.2425  251.783   5.1226 4.820419 7.329725 
1 1 1   -6    1    7 o  274.995   3.8627  988.198   27.740  995.925   39.566  980.727   38.904  275.961   5.4900  273.851   5.4398 2.109833 7.728666 
1 1 1   -6    1    8 o  183.567   4.2306  440.389   20.281   0.0000   0.0000  440.389   20.281  ?   ?   183.567   4.2306 0.000000 4.230641 
1 1 1   -6    1    9 o  366.468   4.8261  1755.75   46.188  1732.10   64.374  1780.84   66.308  363.778   6.7761  368.847   6.8837 -5.068787 9.659276 
1 1 1   -6    1   10 o  106.141   2.5397  147.161   7.0397  146.758   9.9909  147.558   9.9208  105.976   3.6100  106.265   3.5749 -0.2893295 5.080522 
1 1 1   -6    1   11 o  294.452   4.6901  1133.72   36.066  1198.88   65.839  1105.79   43.109  302.333   8.3388  290.706   5.6783 11.62680 10.08857 
1 1 1   -6    1   12 f  215.927   3.3065  609.315   18.645  611.120   26.609  607.574   26.134  216.152   4.7139  215.530   4.6431 0.6224213 6.616522 
1 1 1   -6    1   13 o  212.997   3.2806  593.029   18.248  581.292   25.602  605.151   26.017  210.764   4.6514  215.048   4.6326 -4.283661 6.564821 
1 1 1   -6    1   14 o  194.736   3.1289  495.817   15.912  508.216   23.382  485.122   21.716  197.014   4.5446  192.511   4.3196 4.503098 6.269898 
1 1 1   -6    1   15 o   32.920   3.7776   14.371   3.1889   9.5431   4.8369   18.083   4.2410   26.445   6.9227   36.879   4.4966 -10.43342 8.254884 
1 1 1   -6    1   16 o  200.499   3.1496  526.039   16.492  524.547   23.944  527.385   22.747  199.975   4.5849  200.562   4.3430 -0.5868835 6.315292 
1 1 1   -6    1   17 o   26.750   3.3840   9.5185   2.3111   12.138   4.7256   8.6949   2.6496   29.794   6.2719   25.428   4.1318 4.365715 7.510511 
1 1 1   -6    1   21 o  157.563   2.9310  325.209   12.061  322.571   17.920  327.394   16.307  156.615   4.3813  157.885   3.9549 -1.270309 5.902301 
1 1 1   -6    1   22 o   52.544   2.9613   36.304   4.0469   47.464   7.5519   31.807   4.7933   59.785   4.8795   49.059   3.7701 10.72536 6.166297 
1 1 1   -6    1   23 o   95.785   2.7630  120.277   6.9115  114.177   10.708  124.633   9.0487   93.040   4.4071   97.377   3.5582 -4.336945 5.664251 
1 1 1   -6    1   24 o   64.161   2.9125   54.053   4.8802   52.274   8.1393   55.052   6.0979   62.563   5.0240   64.552   3.6320 -1.988682 6.199365 
1 1 1   -6    1   25 o   88.364   2.8246  102.693   6.5182   86.785   9.7095  115.744   8.7946   80.621   4.6311   93.603   3.5977 -12.98190 5.864364 
1 1 1   -6    1   26 o   51.857   3.1081   35.635   4.1898   36.743   7.0594   35.033   5.2058   51.961   5.2754   51.193   3.9237 0.7681046 6.574625 
1 1 1   -6    1   27 f   52.976   3.0563   37.268   4.2104   36.043   6.8085   38.027   5.3577   51.318   5.1497   53.246   3.8797 -1.927437 6.447587 
1 1 1   -6    1   28 o   75.250   2.8009   75.046   5.5042   65.578   7.9734   83.666   7.6077   69.461   4.4184   79.029   3.6861 -9.567589 5.754130 
1 1 1   -6    1   29 o   42.823   3.0789   24.598   3.4203   13.925   4.6349   37.360   5.0680   30.975   5.9458   52.519   3.7192 -21.54383 7.013227 
1 1 1   -6    1   30 o   16.475   5.2236   3.8215   2.5222   7.9694   3.9199   0.8910   3.2948   23.020   6.3255   13.361   5.6029 9.658675 8.450084 
1 1 1   -6    1   31 o   21.667   6.5901   7.2480   4.0610   7.2480   4.0610   0.0000   0.0000   21.667   6.5901  ?   ?  0.000000 6.590093 
1 1 1   -6    2    1 o  193.740   3.1559  490.571   15.968  478.017   22.043  504.432   23.162  191.162   4.4154  196.364   4.5166 -5.202667 6.316308 
1 1 1   -6    2    2 o  110.011   2.5788  158.121   7.4087  161.076   10.559  155.256   10.398  111.002   3.6426  108.978   3.6534 2.024040 5.159068 
1 1 1   -6    2    3 o  222.092   3.3939  644.664   19.684  619.771   26.887  673.420   28.898  217.667   4.7299  226.879   4.8772 -9.212494 6.794055 
1 1 1   -6    2    4 o  108.466   2.5493  153.692   7.2212  152.720   10.180  154.677   10.245  108.097   3.6062  108.787   3.6060 -0.6903839 5.099761 
1 1 1   -6    2    5 o   69.206   2.4887   62.563   4.4980   66.006   6.4786   59.360   6.2497   71.072   3.4905   67.303   3.5685 3.768539 4.991795 
1 1 1   -6    2    6 o  148.837   3.9186  289.496   15.231   0.0000   0.0000  289.496   15.231  ?   ?   148.837   3.9186 0.000000 3.918578 
1 1 1   -6    2    7 o  343.366   4.5838  1541.11   41.104  1530.67   57.700  1551.86   58.568  342.025   6.4599  344.378   6.5122 -2.353302 9.172780 
1 1 1   -6    2    8 o  551.325   6.9172  3978.62   99.594  3985.18  141.130  3972.11  140.567  551.106   9.8060  550.207   9.7828 0.8983765 13.85135 
1 1 1   -6    2    9 o  372.492   4.9048  1814.13   47.713  1841.73   68.613  1788.28   66.394  375.060   7.0051  369.595   6.8787 5.465027 9.817739 
1 1 1   -6    2   10 o  439.178   5.6443  2523.33   64.735  2524.81   91.699  2521.87   91.401  438.885   8.0005  438.634   7.9792 0.2511597 11.29935 
1 1 1   -6    2   11 o  259.202   5.2632  878.971   35.627   0.0000   0.0000  878.971   35.627  ?   ?   259.202   5.2632 0.000000 5.263151 
1 1 1   -6    2   12 o  153.618   2.8685  308.356   11.508  315.466   16.818  302.097   15.780  155.320   4.1463  152.002   3.9753 3.317612 5.744057 
1 1 1   -6    2   13 o  165.282   2.9498  357.062   12.733  357.119   18.396  357.009   17.641  165.208   4.2639  165.196   4.0890 0.1181030E-01 5.907699 
1 1 1   -6    2   17 o  107.409   2.5683  150.904   7.2040  171.214   11.831  138.937   9.0817  114.272   3.9646  102.997   3.3764 11.27473 5.207447 
1 1 1   -6    2   18 o  107.652   2.6226  151.636   7.3730  138.137   10.905  163.002   10.007  102.602   4.0698  111.532   3.4356 -8.930962 5.326021 
1 1 1   -6    2   19 f   62.167   2.7096   50.585   4.3990   65.553   8.0668   44.250   5.2480   70.497   4.4037   57.996   3.4811 12.50025 5.613407 
1 1 1   -6    2   20 o  152.742   2.9406  305.568   11.730  278.235   16.640  332.561   16.536  145.480   4.3799  159.144   3.9789 -13.66362 5.917305 
1 1 1   -6    2   21 o  223.280   3.5119  654.175   20.478  654.078   29.996  654.259   28.024  222.635   5.1592  222.816   4.8161 -0.1811523 7.057743 
1 1 1   -6    2   22 o  125.647   2.8692  206.950   9.4148  197.060   14.300  214.518   12.508  122.265   4.4786  127.747   3.7493 -5.481995 5.840828 
1 1 1   -6    2   23 o   48.606   3.2549   31.172   4.1077   36.611   7.6184   28.943   4.8774   52.182   5.6824   46.694   4.0396 5.487911 6.971963 
1 1 1   -6    2   24 o  150.703   3.0712  298.598   12.087  283.091   17.820  311.813   16.450  146.083   4.6710  153.591   4.1011 -7.507904 6.215940 
1 1 1   -6    2   25 o   32.902   4.1369   14.593   3.4761   8.7982   6.1632   17.297   4.2095   25.279   8.1815   35.736   4.6187 -10.45700 9.395140 
1 1 1   -6    2   26 o   32.705   4.1276   14.480   3.4469   8.0051   5.8878   17.857   4.2516   24.098   8.0073   36.228   4.5972 -12.13014 9.233143 
1 1 1   -6    2   27 o   29.083   4.3236   11.598   3.1839   10.182   5.6304   12.264   3.8604   26.333   7.7003   29.637   5.1760 -3.304308 9.278275 
1 1 1   -6    2   29 o   38.107   3.6167   19.747   3.5561   14.537   5.1243   24.586   4.9389   31.291   6.4838   42.087   4.5669 -10.79546 7.930740 
1 1 1   -6    2   30 o   17.143   5.4945   4.1966   2.7848   1.5077   4.0410   6.6287   3.8431   14.954   6.2325   20.981   6.4171 -6.027554 8.945579 
1 1 1   -6    2   31 o   12.032   5.1347   0.4644   2.8492  -0.5701   4.1513   1.3859   3.9177   13.230   5.9044   14.519   6.1001 -1.288960 8.489618 
1 1 1   -6    3    2 o  181.290   3.0517  429.457   14.448  429.173   20.449  429.741   20.416  181.166   4.3221  181.286   4.3124 -0.1203308 6.105502 
1 1 1   -6    3    3 o  239.674   3.5680  750.738   22.332  761.394   32.029  740.656   31.155  241.259   5.0836  237.957   5.0134 3.302490 7.139793 
1 1 1   -6    3    4 o   73.533   2.5214   70.631   4.8418   69.428   6.8658   71.822   6.8292   72.889   3.6069   74.136   3.5273 -1.247177 5.044966 
1 1 1   -6    3    5 o  131.659   2.6788  226.432   9.2104  215.959   12.680  238.129   13.401  128.553   3.7769  134.990   3.8014 -6.436707 5.358696 
1 1 1   -6    3    6 o  359.312   4.7754  1687.76   44.810  1662.07   62.250  1715.39   64.555  356.369   6.6887  362.023   6.8281 -5.653900 9.558316 
1 1 1   -6    3    7 o  218.296   3.3532  622.593   19.116  613.949   26.658  631.742   27.426  216.716   4.7102  219.830   4.7774 -3.114365 6.708900 
1 1 1   -6    3   13 o  103.172   2.7393  139.126   7.3805  131.806   10.641  145.913   10.246  100.362   4.0598  105.615   3.7147 -5.252922 5.502846 
1 1 1   -6    3   14 o  130.212   2.7937  221.686   9.5001  221.956   13.912  221.450   13.004  130.194   4.0918  130.068   3.8283 0.1255493 5.603481 
1 1 1   -6    3   15 o   75.470   3.2780   74.543   6.4607   0.0000   0.0000   74.543   6.4607  ?   ?    75.470   3.2780 0.000000 3.277989 
1 1 1   -6    3   16 o   55.625   2.7544   40.480   4.0013   41.974   6.8655   39.712   4.9240   56.345   4.7089   54.958   3.4483 1.387184 5.836474 
1 1 1   -6    3   17 o  201.422   3.2553  531.328   17.123  509.011   24.262  553.477   24.170  196.826   4.7201  205.299   4.5082 -8.472839 6.527129 
1 1 1   -6    3   18 o  112.549   2.7088  165.786   7.9619  155.973   11.993  173.519   10.647  108.990   4.2134  115.050   3.5435 -6.060249 5.505424 
1 1 1   -6    3   19 o  153.364   2.9387  308.031   11.770  321.819   18.297  298.298   15.373  156.454   4.4782  150.752   3.9048 5.702682 5.941482 
1 1 1   -6    3   20 o   90.451   2.7543  107.133   6.5061  119.425   10.992  100.505   8.0718   95.288   4.4172   87.529   3.5312 7.759331 5.655181 
1 1 1   -6    3   21 o   96.782   2.8160  122.728   7.1173  171.776   13.193  102.593   8.4529  114.214   4.4231   88.383   3.6622 25.83052 5.742432 
1 1 1   -6    3   22 o   42.662   3.5650   24.082   3.9355   10.663   6.8206   30.780   4.8185   27.959   8.5484   48.218   3.8589 -20.25956 9.379073 
1 1 1   -6    3   23 o  102.445   2.9480  137.788   7.8871  127.997   12.411  144.421   10.215   98.289   4.8351  104.710   3.7356 -6.421265 6.110071 
1 1 1   -6    3   24 o  104.687   2.9796  144.164   8.1460  131.421   12.700  153.071   10.618   99.334   4.8956  107.632   3.7775 -8.298454 6.183609 
1 1 1   -6    3   25 o   49.785   3.3226   32.905   4.2951   45.327   7.8919   27.677   5.1197   57.798   5.2870   45.357   4.3766 12.44110 6.863446 
1 1 1   -6    3   26 o   21.490   5.1456   6.4919   2.8495   9.6369   5.5921   5.3889   3.3117   25.825   7.7062   19.695   5.9425 6.130608 9.731315 
1 1 1   -6    3   27 o   29.738   4.6279   12.242   3.4772   3.7998   5.9122   16.707   4.2995   19.576   7.7639   34.738   4.8735 -15.16164 9.166737 
1 1 1   -6    3   28 o   47.957   5.0302   32.040   6.2061   32.040   6.2061   0.0000   0.0000   47.957   5.0302  ?   ?  0.000000 5.030225 
1 1 1   -6    3   29 o   11.050   4.8404  -0.3060   2.6673  -2.8290   4.2183   1.3749   3.4430   12.065   5.5978   14.113   5.8056 -2.048087 8.064731 
1 1 1   -6    3   30 o   18.057   5.5922   4.7821   2.9082   4.5668   4.2771   4.9671   3.9662   18.295   6.7630   18.626   6.5611 -0.3308983 9.422655 
1 1 1   -6    3   31 o   18.757   5.7437   5.2919   3.0778   3.6113   4.5566   6.7021   4.1740   17.268   6.8263   20.741   6.7347 -3.472754 9.589284 
1 1 1   -6    4    7 o   25.119   4.8945   8.5339   3.0953   3.9259   4.1743   14.162   4.6133   18.811   6.7198   32.438   5.6513 -13.62629 8.780259 
1 1 1   -6    4    8 o  287.247   4.0357  1078.42   30.274  1066.06   42.464  1091.19   43.172  285.464   5.6961  288.806   5.7240 -3.341980 8.075295 
1 1 1   -6    4    9 o  222.816   3.4324  648.763   19.973  665.705   29.114  633.701   27.452  225.615   4.9412  220.137   4.7751 5.478683 6.871490 
1 1 1   -6    4   10 o  243.345   3.6384  773.994   23.122  784.629   33.303  764.096   32.128  244.885   5.2075  241.670   5.0905 3.214569 7.282321 
1 1 1   -6    4   11 o  331.034   4.5138  1433.56   39.022  1416.39   54.767  1451.27   55.614  328.742   6.3792  332.761   6.3996 -4.019653 9.036035 
1 1 1   -6    4   12 o  172.164   4.2599  387.875   19.153   0.0000   0.0000  387.875   19.153  ?   ?   172.164   4.2599 0.000000 4.259861 
1 1 1   -6    4   13 o  126.054   2.8463  207.741   9.3698  219.530   14.108  198.438   12.533  129.488   4.1720  123.132   3.8975 6.356377 5.709333 
1 1 1   -6    4   15 o   58.885   2.8425   45.364   4.3712   25.297   6.6023   61.026   5.8327   43.433   5.9793   68.276   3.2712 -24.84329 6.815621 
1 1 1   -6    4   16 o  134.309   2.8222  236.054   9.8988  232.178   14.888  239.125   13.252  133.015   4.2860  135.068   3.7570 -2.052505 5.699506 
1 1 1   -6    4   17 f   85.104   2.6952   94.781   5.9900   93.433   9.6969   95.612   7.6170   84.225   4.4241   85.419   3.4146 -1.194511 5.588530 
1 1 1   -6    4   18 o   22.087   4.8786   6.6701   2.7390   3.0760   5.6405   7.7790   3.1332   19.486   7.6284   23.848   5.1792 -4.361856 9.220426 
1 1 1   -6    4   19 o  213.288   3.4314  596.547   19.113  617.022   28.871  580.572   25.501  216.358   5.1097  210.040   4.6490 6.318253 6.908113 
1 1 1   -6    4   20 o   88.134   2.8280  101.753   6.5092  114.822   11.088   94.882   8.0403   93.386   4.5467   85.019   3.6213 8.366974 5.812542 
1 1 1   -6    4   21 o  105.794   2.8966  146.734   8.0028  161.820   13.454  138.472   9.9558  110.750   4.6515  102.641   3.7142 8.109680 5.952476 
1 1 1   -6    4   22 o  103.835   2.9383  141.472   7.9678  143.433   12.816  140.236   10.173  104.155   4.7117  103.218   3.7739 0.9374542 6.036729 
1 1 1   -6    4   23 o   79.664   3.0189   83.408   6.2806  100.868   11.327   75.657   7.5471   86.979   5.0077   75.629   3.8337 11.34994 6.306726 
1 1 1   -6    4   24 o   84.575   3.0199   94.237   6.6700   95.987   10.919   93.195   8.4245   84.584   4.9648   83.874   3.8461 0.7100372 6.280271 
1 1 1   -6    4   25 o   18.705   5.7134   4.7970   3.0476  -1.6463   6.1325   6.9103   3.5120   16.130   7.1890   22.130   5.9487 -6.000372 9.331063 
1 1 1   -6    4   26 o   56.488   3.3850   42.563   4.9705   33.978   8.0755   47.799   6.3067   49.083   6.4567   59.597   4.0766 -10.51327 7.635936 
1 1 1   -6    4   27 o   22.836   5.2170   7.4450   3.0432   6.4267   5.5269   7.8881   3.6455   21.709   7.7346   23.314   5.9636 -1.604473 9.766752 
1 1 1   -6    4   28 o   23.947   5.1375   8.2468   3.1166   2.9618   4.4035   13.551   4.4116   16.994   6.7128   30.579   5.7351 -13.58526 8.829129 
1 1 1   -6    4   29 o   34.132   4.2215   16.233   3.6828   8.4035   5.1377   24.507   5.2817   23.261   7.4638   41.570   4.9633 -18.30934 8.963384 
1 1 1   -6    4   30 o   26.331   5.0087   10.141   3.3184   12.340   4.8480   8.2031   4.5517   28.018   6.7136   22.726   6.9892 5.292255 9.691282 
1 1 1   -6    5    1 o  139.092   3.9950  252.842   14.512   0.0000   0.0000  252.842   14.512  ?   ?   139.092   3.9950 0.000000 3.995040 
1 1 1   -6    5    2 o  325.714   4.4656  1386.76   37.985  1381.67   53.540  1391.91   53.900  324.944   6.3092  326.144   6.3283 -1.199768 8.936051 
1 1 1   -6    5    3 o  161.849   2.9489  342.201   12.464  328.565   17.148  357.474   18.148  158.557   4.1414  165.383   4.2020 -6.826340 5.899784 
1 1 1   -6    5    4 o  384.378   5.0826  1931.78   51.020  1895.97   70.655  1970.79   73.751  380.558   7.1093  387.970   7.2790 -7.412140 10.17476 
1 1 1   -6    5    5 o  334.073   4.5398  1458.86   39.607  1412.64   53.993  1512.72   58.279  328.575   6.2923  339.984   6.5638 -11.40933 9.092637 
1 1 1   -6    5    6 o  150.038   4.0703  294.213   15.948  294.213   15.948   0.0000   0.0000  150.038   4.0703  ?   ?  0.000000 4.070264 
1 1 1   -6    5    7 o  138.667   2.8297  251.199   10.247  262.963   14.962  240.805   14.064  141.842   4.0390  135.737   3.9674 6.105240 5.661649 
1 1 1   -6    5    8 o  290.940   4.1005  1106.47   31.155  1103.71   44.146  1109.22   43.975  290.416   5.8207  291.144   5.7837 -0.7272949 8.205612 
1 1 1   -6    5    9 o  187.250   3.1929  458.178   15.614  458.540   22.355  457.832   21.817  187.250   4.5715  187.112   4.4647 0.1378174 6.390031 
1 1 1   -6    5   10 o  180.566   3.1679  426.109   14.939  419.224   21.186  432.916   21.067  179.018   4.5317  181.925   4.4342 -2.906891 6.340214 
1 1 1   -6    5   11 o  109.571   4.1440  157.075   11.858  157.075   11.858   0.0000   0.0000  109.571   4.1440  ?   ?  0.000000 4.144024 
1 1 1   -6    5   12 o  218.454   4.0666  624.648   23.200  653.440   29.906  581.133   36.765  223.272   5.1289  210.273   6.6950 12.99951 8.433830 
1 1 1   -6    5   13 o  268.039   3.9318  940.818   27.522  935.994   39.281  945.470   38.573  266.948   5.6346  268.332   5.5046 -1.383698 7.877074 
1 1 1   -6    5   14 o  128.316   2.9388  215.420   9.8480  188.999   13.491  245.562   14.409  120.054   4.3029  136.880   4.0309 -16.82611 5.896022 
1 1 1   -6    5   15 o  167.365   3.0355  366.652   13.267  363.548   19.637  369.259   17.996  166.408   4.5187  167.789   4.1069 -1.380508 6.106136 
1 1 1   -6    5   16 f  116.058   2.7921  176.283   8.4624  166.315   12.760  184.109   11.307  112.547   4.3414  118.510   3.6533 -5.963287 5.673982 
1 1 1   -6    5   17 o   43.178   3.2453   24.564   3.6326   26.358   6.7392   23.829   4.3128   44.285   5.9802   42.432   3.9368 1.852654 7.159642 
1 1 1   -6    5   18 o   47.623   3.1717   29.850   3.9220   30.256   7.1460   29.675   4.6918   47.495   5.8875   47.398   3.8230 0.9761810E-01 7.019820 
1 1 1   -6    5   19 o   64.684   3.0201   54.827   5.1017   40.286   8.1521   64.189   6.5409   54.900   5.7723   69.846   3.5981 -14.94603 6.801950 
1 1 1   -6    5   20 o   44.554   3.6358   26.244   4.1935   13.222   7.6246   31.891   5.0212   30.908   8.9387   49.093   3.9499 -18.18515 9.772542 
1 1 1   -6    5   21 o  117.048   3.0070  179.743   9.1917  182.003   14.794  178.323   11.731  117.343   4.8276  116.406   3.8588 0.9369812 6.180330 
1 1 1   -6    5   22 o   89.511   3.0352  105.242   7.0952  130.592   12.497   93.183   8.6191   99.267   4.8206   84.061   3.9262 15.20600 6.217167 
1 1 1   -6    5   23 o   22.792   5.4942   7.2258   3.2319   7.5196   7.1083   7.1492   3.6287   24.591   8.7706   22.654   6.0279 1.937689 10.64231 
1 1 1   -6    5   24 o   69.327   3.2423   63.515   5.8702   57.970   9.5983   66.828   7.4195   65.209   5.6934   70.775   4.0309 -5.566521 6.975893 
1 1 1   -6    5   25 o   10.427   4.6519  -0.9195   2.5747  -0.9873   6.4922  -0.9068   2.8046   16.937   7.4806   10.950   4.8726 5.986894 8.927572 
1 1 1   -6    5   26 o   64.789   3.4235   56.123   5.7719   27.011   8.4993   81.040   7.8631   42.630   7.9262   77.728   3.8737 -35.09781 8.822106 
1 1 1   -6    5   27 o   22.967   5.6135   7.6556   3.3385   8.1561   5.2251   7.3104   4.3399   23.415   7.5284   22.280   6.8200 1.135759 10.15821 
1 1 1   -6    5   29 o   52.183   7.8792   43.469   10.403   0.0000   0.0000   43.469   10.403  ?   ?    52.183   7.8792 0.000000 7.879154 
1 1 1   -6    5   30 o   23.751   5.6651   8.5825   3.4646   7.4737   4.9749   9.6266   4.8278   21.597   7.3611   24.317   7.1360 -2.720381 10.25220 
1 1 1   -6    6    1 o  256.861   3.8111  862.152   25.565  846.377   35.467  879.213   36.884  254.409   5.3382  259.289   5.4470 -4.880249 7.626654 
1 1 1   -6    6    2 o  133.538   2.8494  232.947   9.9368  224.975   13.743  241.681   14.385  131.206   4.0108  135.990   4.0504 -4.783279 5.700192 
1 1 1   -6    6    3 o  253.252   3.7601  838.097   24.868  813.653   34.189  865.559   36.239  249.444   5.2483  257.267   5.3938 -7.823166 7.525845 
1 1 1   -6    6    4 o   96.937   2.7552  122.750   6.9750  121.518   9.8002  124.014   9.9293   96.429   3.8916   97.415   3.9030 -0.9850769 5.511654 
1 1 1   -6    6    5 o  262.083   3.8360  897.651   26.255  881.344   36.602  914.936   37.683  259.584   5.3992  264.480   5.4558 -4.896027 7.675706 
1 1 1   -6    6    6 o  212.442   3.3770  589.723   18.736  596.162   26.847  583.611   26.158  213.522   4.8146  211.267   4.7412 2.254959 6.757181 
1 1 1   -6    6    7 o  410.002   5.3805  2199.27   57.611  2244.10   83.448  2158.44   79.634  413.736   7.7232  405.806   7.5143 7.929840 10.77553 
1 1 1   -6    6    8 o  222.495   3.5073  647.011   20.379  632.042   28.553  662.556   29.097  219.802   4.9742  225.048   4.9508 -5.245285 7.018036 
1 1 1   -6    6    9 o   90.293   2.9346  106.540   6.9198  111.536   10.318  102.455   9.3289   92.346   4.2784   88.515   4.0357 3.830765 5.881455 
1 1 1   -6    6   10 o  105.956   2.9017  146.736   8.0292  140.438   11.621  152.488   11.106  103.599   4.2954  107.970   3.9389 -4.370956 5.827993 
1 1 1   -6    6   11 o  165.524   3.1128  358.258   13.456  356.606   19.411  359.786   18.668  165.016   4.5044  165.770   4.3123 -0.7544403 6.235829 
1 1 1   -6    6   12 o  147.879   4.4151  286.554   17.051  286.554   17.051   0.0000   0.0000  147.879   4.4151  ?   ?  0.000000 4.415135 
1 1 1   -6    6   13 o  124.050   2.9518  201.327   9.5626  187.443   13.576  214.998   13.472  119.560   4.3480  128.085   4.0274 -8.524933 5.926673 
1 1 1   -6    6   14 o   25.436   4.5703   8.7506   2.9244   8.3306   5.9408   8.8849   3.3596   25.249   8.0180   25.537   5.2140 -0.2884998 9.564168 
1 1 1   -6    6   15 o   63.888   2.9749   53.434   4.9634   37.689   7.8712   63.827   6.3951   53.168   5.7611   69.701   3.5247 -16.53354 6.753798 
1 1 1   -6    6   16 o   90.795   2.8053  107.918   6.6517  111.924   10.878  105.526   8.4065   92.277   4.5141   89.710   3.5882 2.567406 5.766466 
1 1 1   -6    6   17 o   97.814   2.8247  125.280   7.2155  112.019   11.110  134.955   9.4892   92.277   4.6102  101.434   3.5822 -9.156898 5.838331 
1 1 1   -6    6   18 o   32.572   4.0659   14.154   3.3833   36.943   7.8773   8.9987   3.7465   52.538   5.8401   25.596   5.7457 26.94240 8.192715 
1 1 1   -6    6   19 o   89.449   3.0234  104.885   7.0625   89.468   11.184  115.110   9.1081   82.132   5.2417   93.613   3.7256 -11.48105 6.430883 
1 1 1   -6    6   20 o   58.723   3.3549   45.431   5.1236   45.765   9.3142   45.287   6.1353   58.320   6.2111   58.512   4.0398 -0.1923676 7.409289 
1 1 1   -6    6   21 o   73.921   3.2375   71.801   6.2499   66.502   10.902   74.395   7.6278   70.370   5.9892   75.038   3.9060 -4.667809 7.150353 
1 1 1   -6    6   22 o   37.677   4.0625   18.976   3.9340   28.127   8.3063   16.330   4.4668   45.000   7.3197   34.682   5.0826 10.31807 8.911291 
1 1 1   -6    6   23 o   62.629   3.3061   51.937   5.3882   55.599   9.5916   50.248   6.5129   63.910   5.8103   61.376   4.0867 2.533646 7.103619 
1 1 1   -6    6   24 o   55.431   3.5005   40.925   5.0413   34.218   8.7289   44.282   6.1752   49.235   6.9846   57.446   4.1440 -8.211143 8.121455 
1 1 1   -6    6   27 o   29.574   4.8291   12.367   3.6009   8.6082   5.1798   15.882   5.0094   23.767   7.4801   32.951   6.0440 -9.183937 9.616791 
1 1 1   -6    6   28 o   22.300   5.7665   7.4253   3.3832   6.0603   4.9461   8.6256   4.6379   20.431   7.3129   23.568   7.0147 -3.136827 10.13338 
1 1 1   -6    6   29 o   32.661   4.6750   15.316   3.8737   9.5648   5.4083   21.376   5.5511   24.081   7.6505   37.818   5.8062 -13.73689 9.604304 
1 1 1   -6    6   30 o   34.686   6.7883   19.130   5.9290   19.130   5.9290   0.0000   0.0000   34.686   6.7883  ?   ?  0.000000 6.788317 
1 1 1   -6    7    1 f  136.364   2.9173  242.920   10.389  241.501   14.620  244.368   14.766  135.933   4.1184  136.737   4.1351 -0.8037109 5.836082 
1 1 1   -6    7    2 o  351.052   4.7592  1611.24   43.631  1585.99   60.656  1638.31   62.807  348.077   6.6727  353.755   6.7985 -5.678619 9.526033 
1 1 1   -6    7    3 o  125.962   2.8562  207.277   9.3955  207.226   13.375  207.328   13.201  125.916   4.0675  125.948   4.0135 -0.3245544E-01 5.714224 
1 1 1   -6    7    4 o  185.500   3.2034  449.598   15.518  435.978   21.564  464.226   22.349  182.612   4.5218  188.434   4.5416 -5.822021 6.408784 
1 1 1   -6    7    5 o   62.800   3.2505   51.671   5.3127   47.605   7.7038   55.357   7.3362   60.129   4.9499   64.926   4.3519 -4.796154 6.590948 
1 1 1   -6    7    6 o  195.545   3.3074  499.687   16.890  529.984   25.207  475.003   22.753  201.299   4.7950  190.586   4.5714 10.71312 6.624951 
1 1 1   -6    7    7 o  125.335   2.9504  205.264   9.6572  204.605   13.796  205.897   13.522  125.087   4.2234  125.485   4.1263 -0.3984756 5.904524 
1 1 1   -6    7    8 o  176.156   3.2086  405.589   14.761  382.102   20.259  432.165   21.550  170.895   4.5394  181.745   4.5404 -10.85057 6.420375 
1 1 1   -6    7    9 o  146.527   3.0197  280.655   11.555  276.930   16.538  284.209   16.152  145.466   4.3535  147.377   4.1965 -1.911148 6.046807 
1 1 1   -6    7   10 o   69.856   3.2012   63.817   5.8399   59.684   8.5467   67.437   7.9984   67.311   4.8956   71.639   4.2950 -4.327843 6.512568 
1 1 1   -6    7   11 o  245.821   3.7588  791.093   24.130  807.153   35.248  776.929   33.103  247.953   5.4434  243.321   5.2095 4.631393 7.534601 
1 1 1   -6    7   12 o  155.999   3.1221  318.462   12.719  304.913   18.017  331.923   17.959  152.461   4.5251  159.103   4.3222 -6.641632 6.257609 
1 1 1   -6    7   13 f  194.800   4.7002  498.382   23.911   0.0000   0.0000  498.382   23.911  ?   ?   194.800   4.7002 0.000000 4.700235 
1 1 1   -6    7   14 o  177.823   3.1669  414.098   14.707  432.872   22.683  400.482   19.318  181.472   4.7862  174.675   4.2347 6.796188 6.390710 
1 1 1   -6    7   15 o   71.867   2.9632   67.633   5.5613   55.872   8.9469   75.039   7.0995   64.902   5.3256   75.649   3.5936 -10.74673 6.424618 
1 1 1   -6    7   16 o   29.737   4.4651   11.881   3.3605   15.151   7.1514   10.954   3.8070   33.031   8.3005   28.371   5.3340 4.659754 9.866612 
1 1 1   -6    7   17 o   93.594   2.9515  114.762   7.2140   93.530   10.945  131.073   9.5928   84.088   5.0067   99.933   3.6757 -15.84499 6.211094 
1 1 1   -6    7   18 o  137.662   3.0692  248.428   11.034  228.358   16.448  264.851   14.879  131.615   4.7854  141.942   4.0139 -10.32675 6.245866 
1 1 1   -6    7   19 o   98.318   3.1062  126.818   7.9753  101.544   12.110  146.178   10.599   87.422   5.3296  105.423   3.8496 -18.00085 6.574499 
1 1 1   -6    7   20 o   21.397   5.7913   6.2955   3.3152  -0.7208   7.5909   7.9491   3.6852   18.983   8.2429   23.970   5.9217 -4.986755 10.14949 
1 1 1   -6    7   21 o   40.726   3.9939   22.103   4.1931   41.367   9.3798   17.292   4.6876   55.071   6.6571   35.706   5.1781 19.36462 8.433847 
1 1 1   -6    7   24 f   37.758   4.2457   19.347   4.1139   15.094   7.7615   21.009   4.8515   31.574   8.9839   39.149   4.8490 -7.575748 10.20900 
1 1 1   -6    7   25 o   14.084   5.4684   1.8998   2.8801   7.8678   6.8161   0.6027   3.1778   23.796   8.5775   13.056   5.4901 10.73969 10.18406 
1 1 1   -6    7   26 o   22.042   5.8610   7.1197   3.4321   1.9761   5.5028   10.395   4.3908   17.310   7.2488   26.432   6.4238 -9.122337 9.685527 
1 1 1   -6    7   28 o   19.015   6.0716   5.4102   3.4030   0.7763   4.7879   10.141   4.8376   15.104   6.5526   25.200   7.0657 -10.09523 9.636436 
1 1 1   -6    7   29 o   17.841   6.0680   4.7381   3.3805   4.4899   4.8267   4.9771   4.7362   18.183   7.0737   18.640   7.0690 -0.4570084 10.00036 
1 1 1   -6    8    1 o  112.244   4.1713  164.689   12.227  164.689   12.227   0.0000   0.0000  112.244   4.1713  ?   ?  0.000000 4.171290 
1 1 1   -6    8    2 o  135.738   2.9804  240.721   10.565  242.357   15.163  239.178   14.729  136.158   4.2642  135.265   4.1696 0.8926392 5.963995 
1 1 1   -6    8    3 o  293.082   4.1954  1122.95   32.111  1147.40   46.527  1100.71   44.373  296.069   6.0175  290.001   5.8590 6.068329 8.398739 
1 1 1   -6    8    4 o  268.876   5.5794  946.133   39.177   0.0000   0.0000  946.133   39.177  ?   ?   268.876   5.5794 0.000000 5.579376 
1 1 1   -6    8    5 o  222.198   3.5513  645.333   20.608  645.793   29.385  644.887   28.908  222.162   5.0648  222.013   4.9859 0.1488647 7.107160 
1 1 1   -6    8    6 o  217.230   3.5094  616.859   19.909  621.511   28.554  612.458   27.773  217.921   5.0174  216.338   4.9158 1.583267 7.024202 
1 1 1   -6    8    7 o  201.608   3.3995  531.398   17.898  511.482   24.854  552.854   25.797  197.670   4.8145  205.510   4.8067 -7.839859 6.803192 
1 1 1   -6    8    8 f  160.790   3.1300  338.017   13.143  339.942   18.904  336.217   18.285  161.137   4.4923  160.263   4.3689 0.8738403 6.266442 
1 1 1   -6    8    9 o  204.915   3.4326  549.322   18.369  530.988   25.687  568.510   26.279  201.273   4.8869  208.272   4.8314 -6.999023 6.872045 
1 1 1   -6    8   10 o   32.150   5.2728   13.919   4.2735   3.0632   6.3468   22.923   5.7802   20.399   8.0587   41.426   5.4773 -21.02690 9.743917 
1 1 1   -6    8   11 o  242.129   3.7785  768.055   23.892  738.005   33.051  800.947   34.579  236.955   5.3410  246.846   5.3640 -9.890808 7.569592 
1 1 1   -6    8   12 o   73.138   3.3321   70.055   6.3643   65.268   9.2769   74.312   8.7474   70.275   5.0893   75.105   4.4802 -4.830032 6.780325 
1 1 1   -6    8   13 o   94.779   2.9624  117.600   7.3324  100.651   11.012  131.100   9.8280   87.363   4.8456   99.992   3.7636 -12.62875 6.135497 
1 1 1   -6    8   14 o   22.880   5.3097   7.1725   3.1114   16.557   6.7292   4.6207   3.5090   34.624   7.6463   19.005   6.1752 15.61850 9.828485 
1 1 1   -6    8   15 o   30.414   4.7144   12.454   3.6233   16.045   7.5018   11.362   4.1379   33.967   8.4824   28.842   5.6958 5.125114 10.21730 
1 1 1   -6    8   16 o   98.147   2.9605  126.205   7.5881  121.141   12.109  129.479   9.7370   95.767   4.8575   99.311   3.7543 -3.543755 6.139283 
1 1 1   -6    8   17 o  110.336   2.9788  159.554   8.5833  159.824   13.794  159.384   10.965  110.106   4.7972  110.147   3.8117 -0.4196167E-01 6.127236 
1 1 1   -6    8   18 o  103.741   3.1446  141.199   8.5193  123.093   13.331  153.699   11.076   96.295   5.3217  108.093   3.9238 -11.79723 6.611819 
1 1 1   -6    8   21 o   84.125   3.3106   93.294   7.2733   75.958   11.762  104.027   9.2548   74.853   6.0694   88.640   3.9980 -13.78683 7.267841 
1 1 1   -6    8   22 o   54.217   3.6241   39.142   5.1018   26.543   8.5149   46.197   6.3723   43.001   7.8725   58.739   4.1813 -15.73882 8.914053 
1 1 1   -6    8   23 o   49.701   3.7263   33.083   4.8013   21.747   7.9924   39.484   6.0057   38.358   8.2254   54.110   4.2851 -15.75253 9.274665 
1 1 1   -6    8   24 o   45.622   3.9443   28.134   4.6531   21.788   8.3399   31.003   5.6069   37.760   8.6439   47.641   4.5624 -9.880863 9.774098 
1 1 1   -6    8   25 o   15.754   5.8386   2.9321   3.1920  -2.9487   6.2603   4.9980   3.7105   15.146   6.9518   18.962   6.3577 -3.816434 9.420612 
1 1 1   -6    8   26 o   28.069   7.6125   12.405   5.7211   12.405   5.7211   0.0000   0.0000   28.069   7.6125  ?   ?  0.000000 7.612453 
1 1 1   -6    8   28 o   26.688   5.2831   10.627   3.5519   2.1869   4.9420   19.645   5.1083   16.204   6.8318   36.272   5.5708 -20.06849 8.815183 
1 1 1   -6    9    1 o  245.398   3.7966  787.187   24.331  789.180   34.651  785.248   34.172  245.571   5.4031  244.964   5.3416 0.6065369 7.597812 
1 1 1   -6    9    2 o  182.749   3.3118  436.469   15.806  438.061   22.580  434.940   22.132  182.999   4.7247  182.352   4.6476 0.6479492 6.627410 
1 1 1   -6    9    3 o  156.351   3.1651  319.474   12.923  296.886   17.714  345.177   18.896  150.656   4.5023  162.451   4.4541 -11.79434 6.333229 
1 1 1   -6    9    4 o  128.569   3.0897  216.036   10.374  213.243   14.920  218.648   14.434  127.672   4.4750  129.291   4.2748 -1.618584 6.188645 
1 1 1   -6    9    5 o  117.185   4.4721  179.697   13.686  179.697   13.686   0.0000   0.0000  117.185   4.4721  ?   ?  0.000000 4.472075 
1 1 1   -6    9    6 f  114.552   3.0802  171.551   9.2146  164.415   13.143  178.450   12.923  112.069   4.4907  116.771   4.2376 -4.701698 6.174441 
1 1 1   -6    9    7 o  148.372   3.1424  287.877   12.176  283.934   17.531  291.551   16.924  147.232   4.5595  149.215   4.3431 -1.983276 6.296970 
1 1 1   -6    9    8 o  128.831   3.0867  217.089   10.385  212.310   14.975  221.516   14.415  127.285   4.5050  130.041   4.2445 -2.756241 6.189620 
1 1 1   -6    9    9 o  126.917   3.0755  210.748   10.194  209.075   14.940  212.206   13.944  126.265   4.5308  127.246   4.1960 -0.9810715 6.175290 
1 1 1   -6    9   10 o   33.614   5.2393   15.200   4.4494   13.622   6.9065   16.321   5.8175   31.469   8.2888   34.594   6.6813 -3.125265 10.64632 
1 1 1   -6    9   11 o  106.415   3.1137  148.268   8.6532  133.106   12.167  163.786   12.309  100.663   4.6284  111.719   4.2189 -11.05630 6.262679 
1 1 1   -6    9   12 o   94.380   3.2370  116.682   7.9783  110.039   11.369  123.126   11.199   91.361   4.7818   96.818   4.4291 -5.456520 6.517880 
1 1 1   -6    9   13 o   33.937   8.0723   15.968   7.0501   15.968   7.0501   0.0000   0.0000   33.937   8.0723  ?   ?  0.000000 8.072320 
1 1 1   -6    9   14 o   59.466   3.2403   46.488   5.0132   41.724   8.6077   48.933   6.1671   55.856   5.9948   60.926   3.8964 -5.070274 7.149774 
1 1 1   -6    9   15 o   32.997   4.3491   14.564   3.6564   26.267   8.2115   11.669   4.0836   43.812   7.4432   29.251   5.5487 14.56057 9.283874 
1 1 1   -6    9   18 o  167.884   3.3965  370.421   14.891  343.628   22.034  392.950   20.204  160.982   5.2410  172.500   4.4850 -11.51797 6.898055 
1 1 1   -6    9   19 o   45.568   4.1062   27.634   4.8340   23.300   9.5933   29.109   5.5964   40.350   9.2953   46.656   4.6553 -6.305389 10.39588 
1 1 1   -6    9   20 o   58.047   3.7354   44.689   5.6325   32.884   9.8244   50.468   6.8744   48.336   8.0672   61.550   4.3039 -13.21351 9.143471 
1 1 1   -6    9   21 o   51.459   3.8577   35.347   5.1465   12.199   8.5238   48.627   6.4561   29.238   9.6305   60.313   4.1236 -31.07500 10.47618 
1 1 1   -6    9   22 o   29.422   5.0406   12.004   3.7337   1.7502   7.1784   15.807   4.3716   19.513   8.2307   33.836   5.1062 -14.32346 9.685937 
1 1 1   -6    9   23 o   63.331   3.4556   53.617   5.6937   60.196   10.163   50.607   6.8736   65.640   5.9951   61.118   4.3345 4.521393 7.397957 
1 1 1   -6    9   24 f   32.972   4.7258   15.155   3.9530   11.354   7.6290   16.550   4.6218   27.039   9.1160   34.194   5.3511 -7.154915 10.57052 
1 1 1   -6    9   25 o   45.817   3.7182   28.609   4.4105   19.221   6.3146   37.551   6.1628   35.602   7.0412   51.985   4.5865 -16.38367 8.403267 
1 1 1   -6    9   26 o   9.6600   4.5248  -2.4468   2.8640  -6.8842   4.7055   0.1644   3.6096   10.840   5.2664   13.086   5.6832 -2.245675 7.748090 
1 1 1   -6    9   28 o   16.217   6.0830   3.5625   3.4852   3.0160   5.0180   4.0718   4.8442   16.818   6.9720   17.652   7.0192 -0.8339043 9.893318 
1 1 1   -6   10    1 o  260.457   3.9453  887.198   26.835  898.383   38.504  876.634   37.421  261.879   5.6300  258.703   5.5389 3.176117 7.897880 
1 1 1   -6   10    3 o   57.775   5.3327   44.104   7.9553   0.0000   0.0000   44.104   7.9553  ?   ?    57.775   5.3327 0.000000 5.332738 
1 1 1   -6   10    4 o   73.586   5.1374   71.301   9.8108   71.301   9.8108   0.0000   0.0000   73.586   5.1374  ?   ?  0.000000 5.137443 
1 1 1   -6   10    5 o  121.933   3.1423  194.430   10.006  194.705   14.509  194.181   13.818  121.918   4.5570  121.771   4.3451 0.1464081 6.296493 
1 1 1   -6   10    6 o   44.094   4.6254   25.759   5.2469   24.838   8.1000   26.425   6.8872   42.791   7.5230   44.435   6.0956 -1.644779 9.682535 
1 1 1   -6   10    7 o  151.409   3.1986  299.962   12.647  285.513   17.868  314.470   17.904  147.548   4.6372  154.880   4.4265 -7.331268 6.410738 
1 1 1   -6   10    8 o  185.416   3.3876  450.119   16.403  432.677   23.055  468.000   23.344  181.530   4.8631  188.822   4.7339 -7.291946 6.786729 
1 1 1   -6   10    9 o   76.748   3.3152   77.138   6.6447   83.324   10.193   72.567   8.7627   79.475   4.9353   74.207   4.5435 5.267670 6.708280 
1 1 1   -6   10   10 o   21.821   6.8975   6.2168   4.4004   13.755   6.5450  -0.0013   5.9443   31.561   7.9461   17.400   7.4206 14.16109 10.87227 
1 1 1   -6   10   11 o  119.627   3.1899  187.464   9.9656  169.238   14.028  206.033   14.160  113.445   4.7351  125.243   4.3291 -11.79852 6.415810 
1 1 1   -6   10   12 o  211.836   3.5453  588.523   19.613  551.905   27.713  625.268   27.761  204.631   5.1859  217.924   4.8780 -13.29297 7.119562 
1 1 1   -6   10   15 o  152.947   3.2589  306.861   13.017  284.091   19.233  326.106   17.682  146.702   5.0201  157.403   4.3015 -10.70052 6.610905 
1 1 1   -6   10   16 o   71.216   3.3955   66.601   6.3151   39.419   9.8673   85.460   8.2188   53.822   7.2007   80.598   3.9047 -26.77620 8.191274 
1 1 1   -6   10   17 o   88.866   3.2193  103.730   7.4712  106.783   13.046  102.240   9.1137   89.462   5.6125   88.092   3.9616 1.369667 6.869767 
1 1 1   -6   10   18 o   34.104   4.9828   15.748   4.3069   15.197   8.9185   15.915   4.9184   32.748   9.7229   34.104   5.7252 -1.356209 11.28333 
1 1 1   -6   10   19 o  117.836   3.2440  182.899   9.9827  188.297   16.242  179.622   12.655  118.736   5.2378  116.449   4.1615 2.286774 6.689726 
1 1 1   -6   10   20 o   51.753   3.7192   35.683   4.9931   43.965   9.7015   32.699   5.8236   56.291   6.7331   49.276   4.5778 7.015087 8.141890 
1 1 1   -6   10   21 o   52.453   3.7812   36.822   5.1447   34.294   9.1490   37.991   6.2216   48.996   7.3791   53.003   4.5386 -4.006771 8.663082 
1 1 1   -6   10   22 o   36.977   4.4964   18.713   4.2526   8.6197   7.7475   23.065   5.0876   25.086   9.1291   40.959   4.8505 -15.87286 10.33770 
1 1 1   -6   10   23 o   45.939   3.9530   28.680   4.6963   23.205   7.9889   31.571   5.8052   38.941   8.1188   47.834   4.7082 -8.892792 9.385180 
1 1 1   -6   10   24 o   40.693   4.0868   22.781   4.2844   14.045   6.3700   29.998   5.7897   29.775   8.0147   46.283   4.8628 -16.50781 9.374556 
1 1 1   -6   10   25 o   39.899   6.6789   24.089   6.7132   24.089   6.7132   0.0000   0.0000   39.899   6.6789  ?   ?  0.000000 6.678921 
1 1 1   -6   10   26 o   35.611   7.0121   20.090   6.2891   20.090   6.2891   0.0000   0.0000   35.611   7.0121  ?   ?  0.000000 7.012147 
1 1 1   -6   10   27 o   22.358   6.1171   7.9050   3.6752   6.3603   5.2923   9.3438   5.1077   20.097   7.5042   23.497   7.4317 -3.400091 10.56139 
1 1 1   -6   11    1 o   69.567   3.5689   63.478   6.4621   59.260   9.2650   67.475   9.0177   67.016   5.3381   71.598   4.8514 -4.581757 7.213304 
1 1 1   -6   11    2 o   68.502   3.6289   61.572   6.4687   64.009   9.6462   59.581   8.7201   69.656   5.3435   67.233   5.0022 2.422798 7.319523 
1 1 1   -6   11    3 o   30.592   6.4126   12.763   4.9594   8.2369   7.4888   16.299   6.6187   26.167   9.0277   34.503   7.5549 -8.335909 11.77186 
1 1 1   -6   11    4 o   23.297   6.9747   7.2258   4.5752   16.086   7.2112   1.2560   5.9192   34.209   8.1820   18.368   7.5899 15.84086 11.16031 
1 1 1   -6   11    5 o  133.648   3.1839  233.732   11.113  231.606   16.160  235.639   15.306  132.876   4.6570  134.064   4.3716 -1.188202 6.387368 
1 1 1   -6   11    6 o  147.298   3.2202  284.004   12.387  271.738   17.445  296.476   17.592  143.891   4.6425  150.325   4.4811 -6.433212 6.452393 
1 1 1   -6   11    8 o   56.903   4.0823   42.700   6.0262   37.665   9.0472   46.716   8.0794   52.962   6.6905   59.347   5.2677 -6.385494 8.515366 
1 1 1   -6   11    9 o  222.832   3.7566  651.199   21.861  610.542   29.926  697.717   32.011  215.292   5.3227  230.148   5.3259 -14.85616 7.529702 
1 1 1   -6   11   12 o  115.155   3.0260  173.769   9.1002  200.538   15.481  159.636   11.249  123.375   4.8049  110.243   3.9072 13.13248 6.192999 
1 1 1   -6   11   13 o  140.443   3.1634  258.625   11.602  275.803   18.877  248.195   14.709  144.585   4.9994  137.389   4.0995 7.195435 6.465247 
1 1 1   -6   11   14 o   17.942   6.3889   3.7017   3.7705   2.3041   8.5704   4.0372   4.1986   22.127   9.1371   18.811   6.7372 3.315968 11.35238 
1 1 1   -6   11   15 o   93.838   3.2684  115.609   8.0096   94.567   12.899  128.813   10.218   84.158   5.9065   98.927   3.9551 -14.76934 7.108442 
1 1 1   -6   11   16 o   52.350   3.7889   36.271   5.1449   32.189   9.7794   37.833   6.0499   48.160   8.0604   53.353   4.3807 -5.193291 9.173943 
1 1 1   -6   11   17 o   76.436   3.4316   76.911   6.8500   66.226   11.709   82.472   8.4463   69.933   6.4850   78.909   4.1129 -8.975731 7.679265 
1 1 1   -6   11   18 o  144.855   3.4274  276.716   12.966  230.300   18.277  323.739   18.396  131.232   5.3330  156.117   4.5122 -24.88435 6.985716 
1 1 1   -6   11   19 o   36.024   4.6837   17.626   4.3021   15.488   8.5981   18.340   4.9688   32.395   9.5280   36.546   5.3660 -4.151077 10.93507 
1 1 1   -6   11   20 o   18.624   5.9935   4.6896   3.3111   0.3532   6.9581   5.9590   3.7647   18.357   7.9313   20.689   6.3552 -2.331873 10.16341 
1 1 1   -6   11   21 o   53.370   3.7030   38.235   5.1292   37.769   9.3407   38.436   6.1373   51.205   7.1827   53.189   4.4596 -1.983501 8.454502 
1 1 1   -6   11   22 o   58.539   3.7133   46.237   5.6474   35.413   9.1742   52.841   7.1661   48.917   7.4139   62.172   4.4429 -13.25550 8.643178 
1 1 1   -6   11   24 o   49.068   3.7633   33.016   4.7857   14.748   6.6068   53.183   6.9416   29.966   8.2028   61.886   4.3223 -31.91912 9.271904 
1 1 1   -6   11   25 o   22.350   6.2312   7.7488   3.7735   5.1296   5.6550   9.8512   5.0665   19.428   7.6287   24.585   7.3349 -5.156887 10.58286 
1 1 1   -6   11   26 o   13.482   5.7101   1.1227   3.4776  -1.0087   4.9789   3.1530   4.8594   13.834   6.2925   16.788   6.9004 -2.953504 9.338661 
1 1 1   -6   12    1 f   70.506   4.7193   65.498   8.6394   0.0000   0.0000   65.498   8.6394  ?   ?    70.506   4.7193 0.000000 4.719342 
1 1 1   -6   12    2 o  273.841   5.8325  986.518   41.711   0.0000   0.0000  986.518   41.711  ?   ?   273.841   5.8325 0.000000 5.832541 
1 1 1   -6   12    3 o  106.644   3.2290  148.870   8.9928  136.656   12.792  160.802   12.644  102.024   4.8013  110.722   4.3729 -8.698334 6.494201 
1 1 1   -6   12    4 o   58.025   3.8845   44.329   5.8523   32.786   8.2116   56.242   8.3428   49.428   6.5207   65.245   4.9328 -15.81682 8.176311 
1 1 1   -6   12    5 o  191.276   3.5008  479.352   17.487  470.187   24.986  488.151   24.483  189.091   5.0598  192.721   4.8645 -3.629807 7.018919 
1 1 1   -6   12    9 o  126.851   3.3048  210.943   10.948  212.600   16.133  209.529   14.905  127.057   4.8622  126.208   4.5222 0.8487778 6.640138 
1 1 1   -6   12   10 o   54.340   4.3932   39.092   6.1811   47.563   9.7960   33.488   7.9675   59.559   6.3983   49.896   6.2517 9.662746 8.945488 
1 1 1   -6   12   11 o  156.519   3.2181  321.237   13.154  316.883   20.125  324.486   17.381  155.003   4.9717  157.066   4.2374 -2.062927 6.532442 
1 1 1   -6   12   12 o   78.094   3.2166   79.991   6.5600   68.469   11.036   86.287   8.1577   71.628   5.9537   81.030   3.8551 -9.402054 7.092796 
1 1 1   -6   12   13 o   89.614   3.2811  105.396   7.6786   91.791   12.578  113.480   9.6950   82.979   5.8414   92.872   3.9973 -9.893730 7.078157 
1 1 1   -6   12   14 o   20.377   8.7603  -0.0666   8.4044  -0.0666   8.4044   0.0000   0.0000   20.377   8.7603  ?   ?  0.000000 8.760322 
1 1 1   -6   12   15 o   88.822   3.2661  103.689   7.5760  103.217   13.068  103.928   9.2981   87.854   5.7270   88.777   4.0105 -0.9238663 6.991600 
1 1 1   -6   12   16 o   71.708   3.4079   67.707   6.3818   62.996   11.537   69.784   7.6605   68.116   6.5671   72.563   4.0587 -4.447174 7.720134 
1 1 1   -6   12   17 o   92.977   3.3519  114.000   8.1388  101.477   13.455  121.226   10.221   86.608   5.9854   95.648   4.0918 -9.039963 7.250357 
1 1 1   -6   12   18 o   75.475   3.5080   75.441   6.9145   66.444   11.409   80.665   8.6929   69.479   6.3581   77.659   4.3031 -8.179916 7.677364 
1 1 1   -6   12   19 o   43.149   3.9795   25.061   4.4338   21.814   8.4098   26.311   5.2179   38.244   8.6259   44.002   4.6092 -5.758183 9.780100 
1 1 1   -6   12   20 o   63.914   3.5614   54.676   5.9208   40.078   9.6828   63.394   7.4827   52.703   7.2253   68.514   4.2023 -15.81073 8.358493 
1 1 1   -6   12   21 o   68.235   3.5928   62.653   6.3797   49.440   10.303   70.869   8.1246   58.323   6.8983   72.104   4.3348 -13.78109 8.147169 
1 1 1   -6   12   22 o   46.738   6.4962   32.118   7.7147   32.118   7.7147   0.0000   0.0000   46.738   6.4962  ?   ?  0.000000 6.496243 
1 1 1   -6   12   23 o   27.465   5.1220   10.940   3.5386   17.594   5.7572   6.9010   4.4860   33.917   6.7374   21.303   6.9851 12.61365 9.704815 
1 1 1   -6   12   24 o   28.803   5.2690   12.234   3.8172   3.4039   5.4352   20.828   5.3623   17.786   7.3028   37.462   5.6573 -19.67553 9.237783 
1 1 1   -6   12   25 o   23.230   6.2626   8.6043   3.8857   2.3991   5.4873   14.846   5.5032   16.678   7.1216   29.960   7.1358 -13.28201 10.08149 
1 1 1   -6   13    1 o   30.266   6.7900   12.582   5.2348   9.6417   7.7380   15.064   7.1083   27.552   9.1807   33.021   8.2630 -5.468851 12.35161 
1 1 1   -6   13    5 f  146.157   3.3298  279.937   12.710  294.988   19.079  267.929   17.041  149.728   4.8792  142.762   4.5709 6.965485 6.685789 
1 1 1   -6   13    6 o  212.521   3.6933  592.529   20.498  598.941   29.925  586.861   28.134  213.110   5.3770  211.053   5.1045 2.056931 7.414036 
1 1 1   -6   13    7 o   72.763   3.7501   69.672   7.1018   65.015   10.541   73.544   9.6105   69.894   5.8280   74.551   4.9647 -4.656975 7.655941 
1 1 1   -6   13    8 o  136.048   3.3961  242.765   12.066  220.591   16.994  265.311   17.135  129.343   5.0309  141.957   4.6222 -12.61340 6.831870 
1 1 1   -6   13    9 o   80.881   3.7699   85.914   7.9628   78.213   11.663   92.637   10.898   76.641   5.8720   83.656   5.0113 -7.014648 7.719687 
1 1 1   -6   13   10 o   42.730   5.5951   24.557   6.0936   21.772   9.4550   26.536   7.9694   39.345   9.3413   44.064   7.1722 -4.718246 11.77711 
1 1 1   -6   13   11 o   97.502   3.3506  124.777   8.5315   87.354   13.036  152.814   11.283   80.846   6.2222  107.782   4.0087 -26.93538 7.401717 
1 1 1   -6   13   12 o   65.041   3.5275   55.750   5.9693   42.863   10.713   61.553   7.1886   56.038   7.5091   68.255   4.0510 -12.21709 8.532154 
1 1 1   -6   13   13 o   92.132   3.3557  111.566   8.0740  111.225   13.787  111.744   9.9609   91.221   5.8176   92.047   4.1437 -0.8266373 7.142446 
1 1 1   -6   13   14 o   75.976   3.4485   75.957   6.8423   86.986   12.617   71.361   8.1440   80.454   6.0491   73.372   4.2687 7.082321 7.403568 
1 1 1   -6   13   15 o   20.781   6.1550   5.9005   3.5773   3.6213   11.998   6.1229   3.7477   25.716   10.731   21.171   6.3067 4.544804 12.44666 
1 1 1   -6   13   16 o   14.072   5.6410   1.3697   3.1541   8.7415   8.8498   0.2970   3.3758   26.588   9.7445   13.309   5.6307 13.27887 11.25438 
1 1 1   -6   13   17 o   61.840   3.6475   50.922   5.8646   26.030   9.2032   67.941   7.6096   42.126   8.6552   71.284   4.1050 -29.15873 9.579288 
1 1 1   -6   13   18 o   32.834   5.0612   14.918   4.2004   1.4646   7.6713   20.678   5.0197   19.779   8.4325   38.755   5.0822 -18.97678 9.845558 
1 1 1   -6   13   19 o   28.218   5.5829   11.311   3.9684   11.307   7.8496   11.312   4.5995   27.471   9.2469   27.905   6.4421 -0.4336224 11.26972 
1 1 1   -6   13   20 o   17.899   6.1961   4.2816   3.5291  -2.9551   7.4027   6.4101   4.0147   16.582   7.5922   21.046   6.5791 -4.463806 10.04622 
1 1 1   -6   13   21 o   63.289   3.5407   54.247   5.8286   34.041   8.1828   75.058   8.3044   47.885   6.7291   73.842   4.3252 -25.95655 7.999304 
1 1 1   -6   13   22 o   37.248   4.3503   19.447   4.1521   11.484   6.2152   25.866   5.5799   26.414   8.1743   42.482   5.1336 -16.06852 9.652619 
1 1 1   -6   13   23 o   26.724   7.7891   11.948   5.7693   11.948   5.7693   0.0000   0.0000   26.724   7.7891  ?   ?  0.000000 7.789058 
1 1 1   -6   13   25 o   11.810   5.3298  -0.7229   3.4888  -9.4080   5.0112   7.4465   4.8601   10.159   5.0329   20.972   7.2706 -10.81362 8.842596 
1 1 1   -6   14    1 o   87.557   3.5202  100.504   8.0493   86.844   11.478  113.724   11.292   80.986   5.4587   93.001   4.6492 -12.01449 7.170216 
1 1 1   -6   14    2 o  129.618   3.3526  220.204   11.349  222.219   16.789  218.509   15.400  129.924   4.9480  128.911   4.5745 1.012924 6.738631 
1 1 1   -6   14    3 o   87.209   3.5244   99.739   8.0268   96.747   12.096  102.094   10.729   85.466   5.4480   87.964   4.6875 -2.497826 7.187029 
1 1 1   -6   14    4 o  110.267   3.4047  159.440   9.8042  147.058   14.157  170.852   13.591  105.615   5.1327  113.953   4.5670 -8.337898 6.870397 
1 1 1   -6   14    5 o   78.750   3.5961   81.376   7.3957   87.165   11.422   77.198   9.7044   81.076   5.4261   76.392   4.8901 4.683975 7.304457 
1 1 1   -6   14    6 o  136.063   3.4119  242.859   12.124  227.962   17.384  256.964   16.916  131.459   5.0638  139.685   4.6372 -8.226120 6.866280 
1 1 1   -6   14    7 o   96.481   3.5671  122.192   8.9877  121.367   13.206  122.904   12.267   95.708   5.3045   96.419   4.8876 -0.7109146 7.212896 
1 1 1   -6   14    8 f   27.458   7.7679   10.378   5.8198   14.873   8.8885   7.0047   7.6998   32.776   9.7009   24.924   9.0963 7.851116 13.29850 
1 1 1   -6   14    9 o   74.252   4.0733   72.756   7.8684   71.452   11.767   73.811   10.582   73.070   6.2259   74.476   5.4793 -1.406052 8.293637 
1 1 1   -6   14   10 o  206.264   3.6412  559.249   19.614  573.899   30.357  548.751   25.697  208.013   5.5883  203.805   4.8281 4.207352 7.385089 
1 1 1   -6   14   11 o   81.214   3.4638   86.708   7.3464   83.834   12.923   88.081   8.9297   79.006   6.3161   81.620   4.2036 -2.613762 7.587069 
1 1 1   -6   14   12 o   73.277   3.6405   70.699   6.9666   57.947   12.244   76.804   8.4718   65.157   7.3222   76.139   4.2779 -10.98199 8.480261 
1 1 1   -6   14   13 o   76.536   3.4637   77.151   6.9232   65.963   11.831   82.976   8.5375   69.715   6.5760   79.122   4.1463 -9.406540 7.773966 
1 1 1   -6   14   14 o   66.660   3.5986   58.823   6.2415   52.951   11.051   61.575   7.5633   62.093   6.9333   68.017   4.2798 -5.924164 8.147814 
1 1 1   -6   14   15 o   14.894   6.0810   1.2795   3.7424   13.173   15.601   0.5533   3.8550   32.589   12.706   14.363   6.0435 18.22655 14.07039 
1 1 1   -6   14   16 o   48.200   4.0947   31.226   5.1054   24.760   9.1634   34.136   6.1481   40.816   8.8516   50.173   4.7487 -9.356747 10.04496 
1 1 1   -6   14   17 o   24.394   5.8291   8.4986   3.6627   0.4494   7.4116   11.100   4.2131   18.800   8.1543   27.894   5.9642 -9.094231 10.10265 
1 1 1   -6   14   18 o   53.093   3.8624   38.044   5.3186   18.349   9.0389   48.475   6.5779   33.897   9.7121   59.769   4.2418 -25.87178 10.59801 
1 1 1   -6   14   19 o   32.638   5.3373   15.146   4.3920   6.4154   7.9360   19.000   5.2732   22.753   9.0042   36.420   5.7337 -13.66746 10.67478 
1 1 1   -6   14   20 o   39.623   4.3767   21.837   4.4533   12.143   6.7160   29.444   5.9493   27.334   8.5035   45.614   5.0806 -18.28006 9.905676 
1 1 1   -6   14   22 f   17.544   7.5473   2.3408   6.2458   0.0000   0.0000   2.3408   6.2458  ?   ?    17.544   7.5473 0.000000 7.547347 
1 1 1   -6   14   23 o   20.914   6.2208   6.9846   3.6484   2.1074   5.0705   12.221   5.2537   16.026   6.8446   26.846   7.3008 -10.82020 10.00750 
1 1 1   -6   14   24 o   9.9803   4.7463  -3.2111   3.3777  -9.9139   4.9778   2.5085   4.5983   9.9462   4.9427   15.759   6.6142 -5.812606 8.256985 
1 1 1   -6   15    1 o  147.583   3.4498  285.688   13.296  269.131   18.775  302.346   18.833  142.882   5.0316  151.518   4.7594 -8.636353 6.925989 
1 1 1   -6   15    2 o  116.450   3.5066  177.922   10.664  150.662   14.672  208.447   15.526  106.839   5.2587  125.798   4.7260 -18.95911 7.070259 
1 1 1   -6   15    3 o   43.219   5.2619   25.013   5.8164   28.081   8.9634   22.781   7.6445   45.204   7.8791   40.714   7.4647 4.490215 10.85371 
1 1 1   -6   15    4 o   71.481   3.9350   67.349   7.3173   86.330   11.694   55.136   9.3806   80.601   5.5903   64.318   5.6417 16.28262 7.942324 
1 1 1   -6   15    5 o   74.040   3.9291   72.257   7.5701   72.867   11.621   71.807   9.9775   73.877   6.0772   73.545   5.2289 0.3323364 8.017130 
1 1 1   -6   15    6 o   50.241   5.0438   33.660   6.5284   33.327   9.9982   33.907   8.6196   49.220   8.0572   50.017   6.7732 -0.7969131 10.52592 
1 1 1   -6   15    7 o  117.647   3.6368  181.867   11.174  169.883   16.158  192.850   15.468  113.260   5.4630  120.839   4.9016 -7.578712 7.339597 
1 1 1   -6   15    8 o   15.935   7.0612  -1.7667   5.8311  -0.0914   9.2725  -2.8626   7.4996   21.370   9.1947   17.681   7.9102 3.688717 12.12901 
1 1 1   -6   15    9 o  103.361   3.3082  140.370   8.9299  155.601   15.921  133.379   10.786  108.042   5.6625  100.586   4.1062 7.455589 6.994580 
1 1 1   -6   15   10 o   19.743   6.5995   4.9663   3.9979   11.090   9.3752   3.6051   4.4200   29.234   10.100   18.464   6.8651 10.76963 12.21234 
1 1 1   -6   15   11 o   17.527   6.5159   3.2494   3.9814   6.5586   9.7103   2.5807   4.3652   25.817   10.036   17.251   6.7226 8.566259 12.07959 
1 1 1   -6   15   12 o  103.835   3.4075  142.101   9.2401  142.446   15.634  141.916   11.455  102.888   5.8428  103.505   4.2377 -0.6175613 7.217752 
1 1 1   -6   15   13 o   74.402   3.7163   73.242   7.2208   61.940   12.733   78.599   8.7668   66.781   7.4267   76.758   4.3917 -9.976570 8.628032 
1 1 1   -6   15   14 o   15.627   5.8988   2.5263   3.2882   5.6147   7.7539   1.8491   3.6308   23.069   8.9681   15.292   6.0781 7.777051 10.83376 
1 1 1   -6   15   15 o   20.981   8.7868   2.6613   8.0864   2.6613   8.0864   0.0000   0.0000   20.981   8.7868  ?   ?  0.000000 8.786791 
1 1 1   -6   15   16 o   38.014   4.4521   19.757   4.3360   31.541   9.1261   16.321   4.9278   46.289   7.8286   33.993   5.7563 12.29520 9.717141 
1 1 1   -6   15   17 o   24.702   5.9099   8.8516   3.7614   10.667   7.7710   8.2961   4.2985   26.575   9.1946   23.746   6.6611 2.828674 11.35394 
1 1 1   -6   15   18 o   25.369   9.4196   9.7696   8.3155   8.6275   13.006   10.559   10.814   26.132   11.054   26.550   10.510 -0.4175148 15.25275 
1 1 1   -6   15   20 o   24.544   7.9241   9.8860   5.7843   9.8860   5.7843   0.0000   0.0000   24.544   7.9241  ?   ?  0.000000 7.924137 
1 1 1   -6   15   21 o   17.987   6.2011   4.8015   3.5331  -2.8607   4.9434   12.803   5.0516   12.848   5.9939   28.167   6.9178 -15.31939 9.153256 
1 1 1   -6   15   22 o   28.895   5.6906   12.906   4.1413   9.5165   5.8188   16.385   5.8955   23.130   7.9590   31.053   7.3787 -7.922968 10.85314 
1 1 1   -6   15   23 o   15.367   6.1383   2.9158   3.7201  -7.9355   4.9886   16.510   5.5836   10.542   5.1846   31.273   7.0101 -20.73057 8.719037 
1 1 1   -6   16    1 o   56.793   4.5644   42.762   6.7126   46.920   10.243   39.633   8.8868   58.998   6.7708   54.260   6.3942 4.737919 9.312863 
1 1 1   -6   16    2 o   41.262   5.7520   22.973   6.0297   31.800   9.1813   16.278   7.9956   48.211   7.5392   34.088   8.8895 14.12374 11.65606 
1 1 1   -6   16    3 o   38.097   6.2951   19.777   6.0442   10.614   8.9553   27.444   8.1914   28.856   9.8760   44.777   7.2530 -15.92159 12.25320 
1 1 1   -6   16    4 o   71.548   4.0634   67.585   7.5611   75.681   12.203   62.539   9.6331   75.180   6.2727   68.519   5.4279 6.660774 8.295097 
1 1 1   -6   16    5 o   88.637   3.8809  103.372   8.9834  102.663   13.486  103.937   12.045   87.703   5.9227   88.456   5.2375 -0.7525787 7.906307 
1 1 1   -6   16    6 o   86.124   4.0792   97.735   9.1748   95.164   13.832   99.754   12.260   84.229   6.3347   86.541   5.4526 -2.311974 8.358171 
1 1 1   -6   16    7 o   94.348   4.0632  117.378   10.011   84.832   13.699  154.687   14.667   79.297   6.6773  107.974   5.2015 -28.67768 8.464152 
1 1 1   -6   16    8 o   85.290   3.4262   95.707   7.6314  125.746   14.998   85.213   8.8648   96.856   5.9584   80.208   4.2473 16.64803 7.317184 
1 1 1   -6   16    9 o   56.223   3.9673   41.938   5.7877   44.827   11.429   40.941   6.7119   56.872   7.9096   55.376   4.6852 1.496014 9.193088 
1 1 1   -6   16   10 o   69.049   3.7935   63.162   6.8143   55.413   12.243   66.639   8.2022   63.318   7.5531   70.738   4.4629 -7.420868 8.773062 
1 1 1   -6   16   11 o   44.434   4.7889   26.618   5.4692   17.244   10.877   29.790   6.3272   34.323   10.844   46.890   5.2576 -12.56686 12.05132 
1 1 1   -6   16   12 o   39.192   4.8141   20.867   4.8237   32.417   10.831   18.009   5.3875   47.013   9.1512   36.005   5.9366 11.00821 10.90811 
1 1 1   -6   16   13 o   79.417   3.5120   83.782   7.2838   79.458   12.725   85.890   8.8831   75.560   6.5121   79.981   4.2683 -4.420837 7.786288 
1 1 1   -6   16   14 o   35.810   4.9585   17.708   4.5127   6.0338   9.8450   20.814   5.0776   24.376   9.8974   38.797   5.1378 -14.42079 11.15153 
1 1 1   -6   16   15 o   28.036   6.1927   11.384   4.4131   3.0337   8.1246   14.879   5.2561   20.899   8.7827   32.005   6.5101 -11.10623 10.93240 
1 1 1   -6   16   17 o   36.026   4.8008   18.275   4.4043   16.038   8.2183   19.176   5.2166   30.845   9.3735   36.422   5.6688 -5.576675 10.95435 
1 1 1   -6   16   18 o   35.709   4.6063   18.025   4.1955   7.6129   6.2873   26.383   5.6332   22.362   8.2108   42.927   5.1263 -20.56504 9.679665 
1 1 1   -6   16   19 o   12.651   5.3512   0.7505   3.0480   0.8900   5.1358   0.6746   3.7870   15.551   6.7664   13.685   5.8819 1.865456 8.965501 
1 1 1   -6   16   20 o   30.114   5.1983   13.505   3.9403   4.6789   5.4059   23.508   5.7554   18.555   7.4035   39.383   5.7667 -20.82813 9.384365 
1 1 1   -6   16   21 o   15.428   6.0344   3.0492   3.5272  -3.4313   5.2504   8.3795   4.7618   12.716   6.0090   22.089   7.1943 -9.372524 9.373714 
1 1 1   -6   16   22 o   19.195   6.3625   6.0428   3.7182  -0.4490   5.2876   12.393   5.2296   14.200   6.4689   26.495   7.3168 -12.29428 9.766446 
1 1 1   -6   17    1 o   78.076   4.0896   80.495   8.3096   82.069   12.457   79.233   11.154   78.298   6.1416   77.092   5.5776 1.205444 8.296334 
1 1 1   -6   17    2 o   40.133   6.5702   22.036   6.6478   34.888   10.558   13.593   8.5571   50.164   8.3528   31.347   9.5733 18.81637 12.70501 
1 1 1   -6   17    3 o   30.429   7.3324   12.938   5.7581   6.9139   9.0601   17.020   7.4580   25.749   9.7742   34.763   8.3251 -9.013908 12.83914 
1 1 1   -6   17    4 o   84.552   4.0766   94.288   9.0015   91.083   13.543   96.825   12.048   82.295   6.3507   85.188   5.4440 -2.892937 8.364708 
1 1 1   -6   17    5 o   14.696   6.8078  -4.9192   6.2030  -6.1138   9.7037  -4.0938   8.0663   18.851   8.6535   17.725   8.0419 1.125723 11.81332 
1 1 1   -6   17    6 o  196.181   3.9506  507.923   20.240  497.720   29.144  517.430   28.131  193.038   5.7811  197.057   5.4663 -4.018768 7.956222 
1 1 1   -6   17    7 o   23.412   6.6451   7.5966   4.2518   28.589   10.277   3.2616   4.6702   44.703   9.1122   18.316   7.0020 26.38753 11.49173 
1 1 1   -6   17    8 o   28.699   6.3150   11.521   4.6045   0.7611   9.9313   14.468   5.1968   22.212   9.5352   32.214   6.4030 -10.00183 11.48559 
1 1 1   -6   17    9 f   20.479   6.8204   5.4947   4.2708  -7.8297   10.001   8.4663   4.7231   18.287   8.5294   24.551   7.0161 -6.264416 11.04430 
1 1 1   -6   17   10 o   22.137   6.6396   6.8288   4.1434  -1.1011   9.8539   8.5319   4.5667   20.869   9.2167   24.528   6.8606 -3.658518 11.48982 
1 1 1   -6   17   11 o   35.294   5.5805   17.325   4.9726   4.3500   9.9029   21.700   5.7501   23.665   9.8011   39.517   5.7397 -15.85173 11.35805 
1 1 1   -6   17   12 o   42.000   4.7718   24.147   5.1410   14.197   10.535   27.258   5.8900   30.594   10.699   44.483   5.1664 -13.88964 11.88086 
1 1 1   -6   17   14 o   29.212   6.2567   12.463   4.6293   13.006   11.500   12.358   5.0572   28.916   11.003   28.833   6.8226 0.8284378E-01 12.94686 
1 1 1   -6   17   15 o   21.162   6.5361   6.6087   3.9759  -4.3132   8.3883   9.7733   4.5153   16.869   7.8490   25.440   6.7026 -8.571762 10.32141 
1 1 1   -6   17   16 o   46.035   5.1092   30.145   6.0387   0.0000   0.0000   30.145   6.0387  ?   ?    46.035   5.1092 0.000000 5.109167 
1 1 1   -6   17   17 o   16.774   6.0692   3.8141   3.4171   1.8027   5.5125   5.0693   4.3547   16.690   7.1328   18.854   6.8468 -2.163734 9.887119 
1 1 1   -6   17   18 o   27.717   5.4194   11.491   3.7821   10.826   5.5435   12.070   5.1732   25.376   7.6955   27.181   7.1805 -1.804956 10.52520 
1 1 1   -6   17   19 o   23.174   6.2770   8.6385   3.8927   6.9944   6.0115   9.8258   5.1084   20.665   7.9336   23.919   7.4122 -3.254425 10.85741 
1 1 1   -6   17   20 o   27.250   6.0067   11.896   4.1595   4.3650   5.8812   19.434   5.8837   18.003   7.5126   34.177   6.8309 -16.17358 10.15384 
1 1 1   -6   18    1 o   54.126   5.2229   39.273   7.2910   41.841   11.131   37.344   9.6490   54.978   7.9864   52.135   7.2860 2.843365 10.81055 
1 1 1   -6   18    2 o   60.176   5.0448   48.417   7.8548   41.320   12.064   53.638   10.349   54.258   8.8170   62.934   6.3850 -8.676033 10.88612 
1 1 1   -6   18    3 o   44.382   6.3964   26.966   7.1997   23.784   10.966   29.378   9.5450   40.401   10.348   45.700   8.3036 -5.299278 13.26758 
1 1 1   -6   18    4 o   31.769   8.1427   14.368   6.7868   10.929   10.585   16.768   8.8437   29.460   10.679   34.103   9.5503 -4.643055 14.32618 
1 1 1   -6   18    5 o   77.248   4.6143   79.580   9.2660   62.143   13.503   95.100   12.739   66.872   7.8835   83.956   5.8466 -17.08348 9.814886 
1 1 1   -6   18    6 o   69.946   3.8203   64.937   6.9519   66.087   13.178   64.494   8.1833   69.054   7.4239   69.477   4.5351 -0.4224625 8.699509 
1 1 1   -6   18    7 o   70.798   3.8138   66.642   7.0253   50.802   12.094   74.710   8.6309   60.003   7.9105   74.739   4.4420 -14.73543 9.072316 
1 1 1   -6   18    8 o   18.235   6.5256   4.0267   3.9382   2.8846   9.6519   4.2548   4.3136   22.748   9.5669   18.852   6.8193 3.895628 11.74855 
1 1 1   -6   18    9 o   23.921   8.7884   7.3272   7.2044   1.0648   9.7419   14.886   10.703   21.588   9.3561   31.431   10.795 -9.842978 14.28557 
1 1 1   -6   18   11 o   52.544   5.0723   38.090   6.8738   32.983   16.200   39.212   7.5910   42.583   13.200   53.037   5.5635 -10.45341 14.32466 
1 1 1   -6   18   12 o   55.825   3.8513   42.171   5.5804   46.868   10.960   40.527   6.4838   56.136   7.6773   54.311   4.6151 1.825333 8.957716 
1 1 1   -6   18   13 o   57.961   3.8722   45.703   5.8274   45.960   10.553   45.590   6.9898   55.241   7.5097   57.346   4.7089 -2.105007 8.863892 
1 1 1   -6   18   14 o   28.284   5.6625   11.741   4.0367   6.7060   7.5312   13.771   4.7816   22.255   8.7829   30.358   6.2397 -8.102734 10.77372 
1 1 1   -6   18   15 o   34.440   8.3265   19.697   7.4065   19.697   7.4065   0.0000   0.0000   34.440   8.3265  ?   ?  0.000000 8.326506 
1 1 1   -6   18   16 o   16.871   6.4899   3.6238   4.0276   0.6512   7.4673   4.8433   4.7829   17.594   7.8807   18.670   7.0982 -1.075186 10.60611 
1 1 1   -6   18   17 f   19.496   6.4406   5.9539   3.8113   7.9562   5.4823   4.0809   5.3023   21.826   7.7111   17.954   7.2727 3.871950 10.59972 
1 1 1   -6   18   18 o   17.728   7.2681   4.1735   5.3739   4.1735   5.3739   0.0000   0.0000   17.728   7.2681  ?   ?  0.000000 7.268081 
1 1 1   -6   18   19 o   14.038   6.4671  -1.0359   5.4860  -1.0359   5.4860   0.0000   0.0000   14.038   6.4671  ?   ?  0.000000 6.467050 
1 1 1   -6   19    1 o   37.202   7.2398   19.460   6.7806   14.404   10.781   22.769   8.7218   32.101   10.836   39.814   8.6367 -7.713364 13.85723 
1 1 1   -6   19    2 o   24.320   8.3497   7.7329   6.4025   2.7107   10.310   10.885   8.1685   23.574   9.8995   28.176   9.4332 -4.602407 13.67419 
1 1 1   -6   19    3 o   85.635   4.3265   97.784   9.6444   92.470   14.528  101.971   12.896   82.005   6.8465   86.789   5.7217 -4.783760 8.922600 
1 1 1   -6   19    4 o   72.020   4.7133   69.668   8.8160   63.130   13.207   74.923   11.840   67.024   7.6843   73.971   6.1858 -6.946815 9.864715 
1 1 1   -6   19    5 o   34.549   5.2944   16.459   4.6247   23.327   10.719   14.888   5.1264   39.019   10.350   32.498   6.2675 6.521332 12.09950 
1 1 1   -6   19    6 o   26.440   11.732   1.0543   16.147   1.0543   16.147   0.0000   0.0000   26.440   11.732  ?   ?  0.000000 11.73154 
1 1 1   -6   19    8 o   17.080   6.5217   3.1300   4.0484  -1.8289   12.705   3.6905   4.2711   22.413   10.138   17.942   6.7332 4.470676 12.17004 
1 1 1   -6   19    9 o   36.696   5.1790   18.807   4.8252   24.711   10.371   17.175   5.4511   39.060   10.094   34.534   6.2754 4.525612 11.88581 
1 1 1   -6   19   10 o   29.012   5.8032   12.151   4.2433   10.402   9.1383   12.632   4.7911   26.453   9.8642   29.303   6.4367 -2.849955 11.77851 
1 1 1   -6   19   11 o   31.577   5.5456   14.359   4.4063   9.5982   8.8400   15.932   5.0827   25.343   9.6465   32.982   6.1265 -7.639004 11.42753 
1 1 1   -6   19   12 o   61.690   3.7470   51.927   6.0080   41.048   9.9017   58.266   7.5585   51.575   7.5774   64.756   4.4974 -13.18098 8.811563 
1 1 1   -6   19   13 o   12.948   5.5921   0.3160   3.4560   2.5539   6.3607  -0.6214   4.1167   18.095   7.6957   13.212   5.8891 4.883640 9.690510 
1 1 1   -6   19   14 o   24.818   5.8714   9.4051   3.7459   6.1791   6.2857   11.182   4.6648   20.622   8.0585   26.566   6.7192 -5.943449 10.49222 
1 1 1   -6   19   15 o   11.827   5.3523  -1.0087   3.5468   2.0068   5.6080  -3.0190   4.5788   16.592   7.1448   12.197   5.7156 4.395704 9.149691 
1 1 1   -6   19   16 o   17.667   7.3883   3.7715   5.7061   3.7715   5.7061   0.0000   0.0000   17.667   7.3883  ?   ?  0.000000 7.388337 
1 1 1   -6   19   17 o   32.247   8.1879   19.335   6.9079   19.335   6.9079   0.0000   0.0000   32.247   8.1879  ?   ?  0.000000 8.187899 
1 1 1   -6   19   18 o   23.705   6.2707   9.4199   3.9419   5.6778   5.6802   12.896   5.4749   18.674   7.5402   26.495   7.5477 -7.821068 10.66876 
1 1 1   -6   20    1 o   43.499   6.4691   26.526   7.1251   31.897   11.870   23.501   8.9087   45.699   10.204   39.803   8.8040 5.896618 13.47691 
1 1 1   -6   20    2 o   61.308   5.1947   51.273   8.2390   52.116   13.083   50.718   10.606   59.678   8.6465   60.026   6.8908 -0.3478050 11.05647 
1 1 1   -6   20    5 o   12.547   5.5712  -0.9301   3.6480  -6.0506   8.1837   0.3396   4.0753   16.371   7.6620   14.326   6.1279 2.044620 9.811069 
1 1 1   -6   20    6 o   10.134   4.7929  -3.5713   3.3534  -2.6813   9.2266  -3.7068   3.5995   18.843   8.5690   10.553   4.9832 8.290382 9.912651 
1 1 1   -6   20    7 o   30.174   5.8063   13.093   4.4092   8.3077   9.3041   14.479   5.0072   25.032   9.7979   31.532   6.3011 -6.500111 11.64917 
1 1 1   -6   20    8 o   13.006   5.6235   0.0618   3.5031   7.0634   8.6435  -1.3143   3.8319   23.570   9.3750   12.461   5.6082 11.10966 10.92441 
1 1 1   -6   20    9 o   18.075   6.3600   4.4495   3.7257   9.8539   8.4376   3.1405   4.1525   25.253   9.4663   16.850   6.5594 8.402632 11.51678 
1 1 1   -6   20   10 o   19.042   6.2677   5.2776   3.6106  -2.7354   7.6761   7.5541   4.0915   16.554   7.6348   22.272   6.5789 -5.717579 10.07831 
1 1 1   -6   20   11 o   37.311   4.6020   19.738   4.3892   9.8672   6.8810   26.509   5.6991   24.411   8.6375   42.865   5.1974 -18.45351 10.08060 
1 1 1   -6   20   12 o   38.737   7.5168   24.295   7.3300   24.295   7.3300   0.0000   0.0000   38.737   7.5168  ?   ?  0.000000 7.516833 
1 1 1   -6   20   13 o   13.573   5.8506   0.7394   3.7680  -5.6288   5.6239   5.9267   5.0757   12.462   5.9798   19.701   7.3504 -7.238859 9.475588 
1 1 1   -6   20   14 o   27.619   5.6154   11.790   3.9123   7.9518   5.5818   15.497   5.4850   21.480   7.7592   30.475   7.0346 -8.994287 10.47334 
1 1 1   -6   20   15 o   19.150   6.5046   6.0381   3.8845   6.6634   5.7590   5.5161   5.2616   19.822   7.7224   18.672   7.3499 1.150211 10.66102 
1 1 1   -6   20   16 o   23.645   6.6993   9.6718   4.3255   11.682   6.2577   7.8330   5.9856   24.309   8.2559   20.612   7.9158 3.696232 11.43766 
1 1 1   -6   21    1 o   31.141   8.2885   14.775   6.8596   23.498   11.487   9.9398   8.5518   37.643   10.996   26.367   9.5919 11.27660 14.59188 
1 1 1   -6   21    2 o   65.609   5.0117   59.248   8.5221   68.455   13.090   52.475   11.227   68.535   7.4328   60.039   7.3116 8.496178 10.42624 
1 1 1   -6   21    3 o   40.907   4.5629   23.038   4.7915   22.931   10.482   23.066   5.3873   37.178   10.392   40.631   5.1962 -3.452396 11.61889 
1 1 1   -6   21    4 o   59.119   3.9604   47.435   6.0792   28.593   10.590   56.695   7.4242   41.821   9.8577   64.345   4.4454 -22.52465 10.81366 
1 1 1   -6   21    5 o   31.373   5.6365   14.173   4.4483   20.824   9.0336   12.044   5.1108   35.491   9.5408   28.230   6.9733 7.260157 11.81751 
1 1 1   -6   21    6 f   41.425   4.7982   24.064   5.0947   16.829   9.3574   27.112   6.0739   31.162   10.081   43.577   5.4569 -12.41587 11.46278 
1 1 1   -6   21    7 o   32.727   5.4886   15.551   4.5249   8.3394   8.0528   18.879   5.4700   23.664   9.1561   35.743   6.0777 -12.07857 10.98965 
1 1 1   -6   21    8 o   11.136   5.0925  -1.6213   3.3168  -4.3062   6.3300  -0.6053   3.8941   14.212   6.6794   12.890   5.7381 1.322200 8.805712 
1 1 1   -6   21    9 o   24.764   6.1287   9.4241   3.9421   0.0294   6.4554   15.011   4.9781   16.420   7.3429   31.306   6.3069 -14.88628 9.679640 
1 1 1   -6   21   10 o   16.835   6.2336   3.8724   3.6366  -1.7059   6.1490   6.8733   4.5099   14.985   6.8824   20.850   7.0091 -5.865152 9.823173 
1 1 1   -6   21   11 o   13.912   5.7720   1.5824   3.4433  -1.5805   5.4404   3.6963   4.4475   14.087   6.4713   17.026   6.7398 -2.939082 9.343592 
1 1 1   -6   21   12 o   12.437   5.5426  -0.2165   3.6444  -3.6186   5.5281   2.3986   4.8468   12.997   6.1491   15.922   6.7422 -2.924997 9.125162 
1 1 1   -6   21   13 o   18.005   6.4342   5.1783   3.8273  -1.2752   5.3346   12.023   5.4941   13.764   6.3539   25.697   7.6317 -11.93220 9.930517 
1 1 1   -6   21   14 o   33.426   5.3828   17.405   4.5393   11.083   6.1552   24.942   6.7211   23.690   8.1839   38.124   7.0090 -14.43359 10.77506 
1 1 1   -6   22    1 o   25.828   8.0789   10.418   6.0528   16.013   9.4115   6.4720   7.9043   30.649   10.121   22.583   8.9706 8.065821 13.52410 
1 1 1   -6   22    2 o   28.230   5.9302   11.750   4.2329   1.6453   8.7039   14.880   4.8444   19.875   8.7241   31.787   6.0568 -11.91198 10.62051 
1 1 1   -6   22    3 o   30.830   5.6658   13.899   4.3937   12.400   8.7815   14.399   5.0745   27.126   9.7405   30.902   6.4944 -3.775167 11.70704 
1 1 1   -6   22    4 o   29.319   9.5728   15.069   8.4288   15.069   8.4288   0.0000   0.0000   29.319   9.5728  ?   ?  0.000000 9.572792 
1 1 1   -6   22    5 o   19.199   6.5276   5.4283   3.9120   9.4778   6.9503   3.5504   4.7329   24.082   8.6637   17.524   6.9476 6.558180 11.10535 
1 1 1   -6   22    6 o   13.132   5.5889   0.7445   3.3590   4.3268   6.2588  -0.7047   3.9808   19.163   7.8486   12.870   5.7600 6.292738 9.735394 
1 1 1   -6   22    7 o   23.760   6.0572   8.7557   3.7699   3.9963   6.1828   11.572   4.7564   18.664   7.7383   26.904   6.7740 -8.239651 10.28434 
1 1 1   -6   22    8 f   40.771   4.4878   23.802   4.6993   12.556   6.7797   34.200   6.5195   26.380   8.5841   48.180   5.2673 -21.80007 10.07128 
1 1 1   -6   22    9 o   11.632   5.3008  -1.1824   3.5543  -2.0775   5.5262  -0.5508   4.6418   13.828   6.4126   13.631   6.1500 0.1972637 8.885025 
1 1 1   -6   22   10 o   23.372   6.3182   8.9802   3.9486   6.2366   5.4611   11.986   5.7159   19.528   7.5445   25.658   7.8216 -6.130070 10.86726 
1 1 1   -6   22   11 o   12.002   5.4148  -0.4855   3.5972   1.1556   5.3304  -1.8579   4.8746   15.130   6.7254   12.850   5.9806 2.279715 8.999895 
1 1 1   -6   22   12 o   33.568   7.6090   20.465   6.5164   20.465   6.5164   0.0000   0.0000   33.568   7.6090  ?   ?  0.000000 7.609009 
1 1 1   -6   23    1 o   22.668   6.2038   7.8926   3.7794   14.159   6.5111   4.7084   4.6414   29.020   8.2185   18.595   7.0109 10.42424 10.80265 
1 1 1   -6   23    2 o   19.859   6.4254   6.0160   3.8017   6.8734   6.4496   5.5595   4.7061   21.360   8.2136   19.475   7.1108 1.885086 10.86402 
1 1 1   -6   23    3 f   27.896   5.5543   11.685   3.9041   8.9732   6.1996   13.467   5.0259   23.166   8.1985   29.147   6.7376 -5.981205 10.61176 
1 1 1   -6   23    4 o   27.914   5.6982   11.839   4.0133   6.1242   6.5081   15.346   5.0980   20.439   8.1332   31.294   6.4523 -10.85559 10.38178 
1 1 1   -6   23    5 o   10.911   5.0942  -2.4188   3.5814  -2.6359   5.8800  -2.2907   4.5157   14.066   6.5539   12.473   5.7888 1.592949 8.744374 
1 1 1   -6   23    6 o   15.069   6.1582   2.3774   3.8424 -11.4579   5.6587   14.215   5.2342   10.513   5.2319   29.298   6.9465 -18.78493 8.696364 
1 1 1   -6   23    7 o   22.560   6.4823   8.4491   4.0216   2.9569   5.6331   14.158   5.7432   16.858   7.2075   28.256   7.6121 -11.39824 10.48295 
1 1 1   -6   23    8 o   40.091   4.6905   23.856   4.8181   6.9030   6.2172   49.345   7.6235   19.977   7.9494   57.074   5.1709 -37.09710 9.483195 
1 1 1   -6   23    9 o   21.564   6.4960   7.9973   3.9597   4.2459   5.6360   11.654   5.5645   17.408   7.3152   24.780   7.7454 -7.372246 10.65385 
1 1 1   -6   23   10 o   12.747   5.6574   0.3613   3.7578  -1.4237   5.5209   1.9020   5.1293   13.634   6.3520   15.253   6.6961 -1.618830 9.229613 
1 1 1   -6   24    1 o   33.126   8.0060   19.112   6.8491   19.112   6.8491   0.0000   0.0000   33.126   8.0060  ?   ?  0.000000 8.006008 
1 1 1   -6   24    2 o   27.845   5.9853   12.207   4.2229   5.4569   5.9485   19.066   5.9959   19.206   7.7300   34.004   6.9857 -14.79816 10.41884 
1 1 1   -6   24    3 f   15.999   6.2648   3.4016   3.8050  -0.8526   5.6946   6.8327   5.1141   14.509   6.6489   20.158   7.4047 -5.648676 9.951760 
1 1 1   -6   24    4 o   20.178   6.6021   6.8276   4.0084   7.1015   5.8190   6.5802   5.5294   20.230   7.7955   19.725   7.5996 0.5048981 10.88690 
1 1 1   -6   24    5 o   36.973   5.0300   20.758   4.7307   12.875   6.4289   30.068   6.9862   25.500   8.3620   42.789   6.4524 -17.28883 10.56207 
1 1 1   -6   24    6 o   12.161   5.5014  -0.4484   3.7431   0.3106   5.4124  -1.1442   5.1822   14.539   6.5928   13.485   6.2380 1.053812 9.076201 
1 1 1   -6   24    7 o   12.376   5.5471  -0.0276   3.7069  -6.8548   5.2824   6.5964   5.2032   11.098   5.4324   19.232   7.3816 -8.134684 9.165125 
1 1 1   -6   25    1 o   12.570   5.5472   0.3577   3.5633   0.2160   5.2798   0.4762   4.8288   14.412   6.5257   14.131   6.3326 0.2817144 9.093241 
1 1 1   -6   25    2 o   10.783   5.0888  -2.6111   3.7433  -6.3685   5.3984   0.8686   5.1951   11.453   5.5812   14.681   6.5746 -3.228250 8.624126 
1 1 1   -6   25    3 o   16.713   6.5145   4.2856   4.1000   2.8033   6.1757   5.4537   5.4824   16.554   7.3045   18.219   7.3898 -1.664576 10.39062 
1 1 1   -6   25    4 f   10.554   4.9837  -2.5005   3.6000  -6.1676   5.2670   0.7147   4.9318   11.276   5.4989   14.200   6.3793 -2.924423 8.422183 
1 1 1   -5  -26    3 o   14.662   6.1820   1.7200   4.0471   2.1598   5.4852   1.1945   5.9956   16.390   7.0619   16.180   7.1653 0.2102222 10.06043 
1 1 1   -5  -26    4 o   20.492   6.7239   6.8086   4.1565   11.806   5.8922   1.8584   5.8642   25.787   7.9555   16.529   7.2105 9.257662 10.73689 
1 1 1   -5  -26    5 o   16.504   6.5712   3.3885   4.2506  -0.7801   5.7408   8.4469   6.3239   14.812   6.7450   22.124   8.2144 -7.311162 10.62881 
1 1 1   -5  -26    6 o   13.921   5.9610   1.0751   3.8635  -1.3247   5.2760   3.8497   5.6731   13.991   6.4073   17.913   7.4185 -3.921874 9.802433 
1 1 1   -5  -26    7 o   28.650   6.5271   13.155   4.7745   19.259   6.4087   5.5415   7.1575   33.952   7.4339   19.962   8.3052 13.99011 11.14627 
1 1 1   -5  -26    8 f   17.919   6.5756   4.7369   4.0316   11.313   5.6027  -2.3248   5.8058   25.548   7.7340   14.101   6.5507 11.44757 10.13541 
1 1 1   -5  -26    9 o   11.926   5.4928  -1.7636   3.9544   0.3709   5.4080  -4.2161   5.7971   15.189   6.7619   13.212   6.2642 1.977344 9.217520 
1 1 1   -5  -25    1 o   26.283   8.6988   12.525   6.9512   0.0000   0.0000   12.525   6.9512  ?   ?    26.283   8.6988 0.000000 8.698809 
1 1 1   -5  -25    2 o   30.671   5.7084   14.223   4.4041   14.931   5.8374   13.287   6.7099   30.008   7.4763   27.370   8.4972 2.637892 11.31802 
1 1 1   -5  -25    3 o   28.280   6.2911   12.446   4.5263   20.786   6.1741   2.7552   6.6551   36.371   6.7487   18.102   7.7891 18.26891 10.30606 
1 1 1   -5  -25    4 o   11.390   5.2900  -2.3386   3.7814  -0.7114   5.0305  -4.4525   5.7337   14.264   6.4221   13.199   6.2497 1.065188 8.961165 
1 1 1   -5  -25    5 o   25.908   6.3316   10.459   4.2476   9.0528   5.4698   12.596   6.7418   23.432   7.7145   26.854   8.5429 -3.422016 11.51065 
1 1 1   -5  -25    6 o   14.700   6.0820   1.7612   3.8078   0.7459   5.0638   3.0823   5.7764   15.328   6.6930   17.768   7.4326 -2.440429 10.00197 
1 1 1   -5  -25    7 o   35.772   4.8888   18.470   4.4475   21.055   6.0071   15.334   6.6165   37.014   6.4489   30.005   8.2070 7.008347 10.43759 
1 1 1   -5  -25    9 o   18.026   6.4887   4.6523   3.8991   7.7309   5.4567   1.4405   5.5736   21.964   7.6988   16.362   7.0840 5.601563 10.46208 
1 1 1   -5  -25   10 o   17.070   6.3202   3.9636   3.7384   7.3848   5.0318  -0.2512   5.5851   21.549   7.4020   15.239   6.8213 6.309935 10.06578 
1 1 1   -5  -25   11 o   14.684   6.0048   1.9559   3.6562   8.2822   4.8678  -6.2330   5.5381   22.604   7.2663   12.193   5.8722 10.41134 9.342463 
1 1 1   -5  -25   12 o   27.030   5.8881   11.182   4.0388   12.417   5.5107   9.7499   5.9363   27.328   7.4961   23.972   8.0415 3.356268 10.99355 
1 1 1   -5  -25   13 o   17.244   6.4025   4.1136   3.8416   8.6204   5.6592   0.2619   5.2318   22.766   7.8482   15.092   6.6879 7.674030 10.31125 
1 1 1   -5  -25   14 o   11.417   5.2663  -1.9087   3.6547  -5.8463   5.1500   2.0860   5.1872   11.765   5.6652   16.351   6.9517 -4.586007 8.967802 
1 1 1   -5  -25   15 o   38.220   4.5567   20.949   4.4584   35.428   6.7878   9.9625   5.9128   48.983   5.3958   24.100   8.0250 24.88253 9.670304 
1 1 1   -5  -24    1 o   13.668   5.8693   0.5503   3.7647   4.6998   4.9423  -5.1856   5.8107   18.921   7.2103   13.186   6.2577 5.734784 9.547099 
1 1 1   -5  -24    2 o   20.324   8.0568   5.2082   6.3640   0.0000   0.0000   5.2082   6.3640  ?   ?    20.324   8.0568 0.000000 8.056794 
1 1 1   -5  -24    3 o   16.175   6.2485   2.9814   3.7458   1.1750   4.6701   6.2397   6.2721   15.474   6.5878   21.225   8.1144 -5.751271 10.45194 
1 1 1   -5  -24    4 o   35.657   5.0209   18.109   4.5460   24.164   6.3075   11.564   6.5576   40.487   6.1598   26.645   8.4200 13.84164 10.43258 
1 1 1   -5  -24    6 o   16.309   7.3880  -1.4371   6.7771   0.0000   0.0000  -1.4371   6.7771  ?   ?    16.309   7.3880 0.000000 7.388048 
1 1 1   -5  -24    7 o   25.458   6.2895   9.7594   4.1571   16.458   5.4786   0.6682   6.3824   33.075   6.5744   17.110   7.4915 15.96438 9.967189 
1 1 1   -5  -24    8 o   25.439   6.1547   9.7001   4.0446   14.281   5.2045   2.7157   6.4266   30.684   6.6840   18.542   7.8028 12.14192 10.27420 
1 1 1   -5  -24    9 o   21.323   6.4544   6.8140   3.9023   13.939   5.1032  -3.2189   6.0555   30.332   6.6276   14.520   6.7262 15.81207 9.442820 
1 1 1   -5  -24   10 o   27.480   6.0122   11.243   4.1946   14.679   5.7137   7.2256   6.1776   30.733   7.2383   22.174   8.1393 8.559776 10.89226 
1 1 1   -5  -24   11 o   22.383   6.1614   7.5444   3.7153   13.119   4.9320   0.2309   5.6493   29.358   6.5940   15.953   7.0147 13.40514 9.627410 
1 1 1   -5  -24   12 o   30.161   8.0006   14.772   6.4052   0.0000   0.0000   14.772   6.4052  ?   ?    30.161   8.0006 0.000000 8.000621 
1 1 1   -5  -24   13 o   20.564   6.1541   6.3702   3.5625   10.903   4.8732   1.1669   5.2210   26.377   6.9698   16.022   6.8966 10.35501 9.805099 
1 1 1   -5  -24   14 o   14.574   5.8463   2.0246   3.3905   1.8854   4.5097   2.2056   5.1420   15.746   6.5752   16.682   6.9976 -0.9362421 9.602084 
1 1 1   -5  -24   15 o   12.948   5.5425   0.5636   3.3384   0.2205   4.4930   0.9864   4.9882   14.315   6.2761   15.502   6.7066 -1.186628 9.185207 
1 1 1   -5  -24   16 o   27.485   5.4783   11.262   3.7942   11.829   5.2786   10.655   5.4574   26.963   7.3120   25.397   7.6206 1.565788 10.56116 
1 1 1   -5  -24   17 o   20.332   6.1841   6.3659   3.5759   11.242   4.9394   0.9949   5.1838   26.405   7.0360   15.621   6.7975 10.78341 9.783185 
1 1 1   -5  -24   18 o   15.286   6.0517   2.5870   3.5860   7.3292   5.3114  -1.3852   4.8611   21.440   7.5884   13.614   6.2022 7.826108 9.800561 
1 1 1   -5  -23    1 f   20.423   6.7594   5.9959   4.1972   9.4146   5.2865   0.1661   6.9035   24.828   7.5118   17.568   7.7388 7.260523 10.78497 
1 1 1   -5  -23    2 o   14.465   6.1688   0.6325   4.1078   3.1743   4.4495 -14.0347   10.688   17.313   6.7760   16.215   7.8913 1.098585 10.40126 
1 1 1   -5  -23    4 o   39.344   5.0818   21.674   5.0994   27.654   6.3647   10.954   8.5216   44.180   5.6456   26.737   9.5959 17.44242 11.13341 
1 1 1   -5  -23    5 o   57.749   4.0816   45.357   6.1160   47.901   7.9184   41.595   9.6288   58.623   5.2270   53.225   7.1047 5.398666 8.820366 
1 1 1   -5  -23    6 o   30.958   5.9120   13.831   4.6053   12.353   5.7281   16.534   7.7447   28.484   7.5707   32.262   8.9019 -3.777998 11.68591 
1 1 1   -5  -23    7 o   58.607   3.9417   46.573   5.9978   48.982   7.7439   42.961   9.4821   59.429   5.0369   54.337   6.8333 5.092220 8.489062 
1 1 1   -5  -23    8 o   18.568   6.5540   4.5685   3.9595   6.9351   4.9534   0.3804   6.5895   21.950   7.3458   17.499   7.6381 4.451059 10.59719 
1 1 1   -5  -23    9 o   15.670   6.2075   2.2923   3.7753   6.1892   4.7687  -4.2521   6.1797   20.973   7.2058   14.413   6.7167 6.560116 9.850755 
1 1 1   -5  -23   10 o   13.857   5.8478   0.7460   3.6262   5.3587   4.6347  -6.5340   5.8225   19.900   7.0837   12.883   6.1559 7.016486 9.384755 
1 1 1   -5  -23   11 o   26.615   5.9520   10.361   4.0332   18.628   5.2836  -1.1835   6.2434   35.997   5.8190   16.062   7.1993 19.93460 9.256915 
1 1 1   -5  -23   12 o   51.334   6.0727   37.907   7.9833   0.0000   0.0000   37.907   7.9833  ?   ?    51.334   6.0727 0.000000 6.072714 
1 1 1   -5  -23   13 o   22.007   6.1773   7.1713   3.6955   9.0962   4.7982   4.3645   5.7939   24.451   7.0966   19.526   7.7042 4.925438 10.47461 
1 1 1   -5  -23   14 o   17.102   6.1449   3.8176   3.4955   7.1120   4.7468  -0.0852   5.1665   21.867   7.1860   15.277   6.7131 6.590040 9.833827 
1 1 1   -5  -23   15 o   16.820   6.1813   3.5861   3.5644   2.6046   4.7451   4.8572   5.3998   16.892   6.8665   19.587   7.5194 -2.695156 10.18285 
1 1 1   -5  -23   16 o   16.279   6.0078   3.3389   3.3725   2.3068   4.6554   4.4788   4.8924   16.451   6.7571   18.771   7.1689 -2.320400 9.851426 
1 1 1   -5  -23   17 o   39.080   4.2452   21.304   4.2630   42.720   6.5006   5.1441   5.6467   55.232   4.5472   19.771   7.6623 35.46095 8.909972 
1 1 1   -5  -23   18 o   17.612   7.1554   3.2888   5.1492   0.0000   0.0000   3.2888   5.1492  ?   ?    17.612   7.1554 0.000000 7.155373 
1 1 1   -5  -23   20 o   30.912   5.0206   13.906   3.9139   16.471   5.5267   11.325   5.5434   32.450   6.7418   26.177   7.6366 6.273087 10.18674 
1 1 1   -5  -22    1 o   33.561   12.466   18.372   14.566   0.0000   0.0000   18.372   14.566  ?   ?    33.561   12.466 0.000000 12.46584 
1 1 1   -5  -22    2 f   48.612   4.7139   32.287   5.9091   38.239   7.1916   19.918   10.368   52.640   5.3036   35.251   10.487 17.38945 11.75180 
1 1 1   -5  -22    3 o   26.334   6.9607   10.126   4.8596   15.619   5.7633  -3.3867   9.0391   32.782   6.9479   18.547   8.4525 14.23446 10.94160 
1 1 1   -5  -22    4 o   19.384   6.6833   4.9441   4.1040   2.3221   4.6708   13.824   8.5956   17.016   6.8493   30.129   9.6527 -13.11277 11.83582 
1 1 1   -5  -22    5 o   45.985   4.6781   28.834   5.5398   33.033   6.8281   20.746   9.4763   48.901   5.4388   36.510   9.7536 12.39112 11.16750 
1 1 1   -5  -22    6 o   51.297   4.2982   35.588   5.7049   37.121   6.9647   32.462   9.9452   51.992   5.1991   46.783   8.4513 5.209583 9.922430 
1 1 1   -5  -22    7 o   33.763   5.4274   15.912   4.6234   15.822   5.4670   16.137   8.6634   33.217   6.5350   32.360   9.5771 0.8566589 11.59426 
1 1 1   -5  -22    8 o   11.577   5.2431  -1.6438   3.4106  -2.1535   3.8884   0.0562   7.1011   12.130   5.5341   18.214   7.9403 -6.084676 9.678583 
1 1 1   -5  -22    9 o   41.857   4.3661   23.822   4.7024   24.752   5.7273   21.896   8.2372   42.291   5.3023   38.155   8.4860 4.135769 10.00639 
1 1 1   -5  -22   10 o   31.873   5.4704   14.265   4.3894   19.114   5.4953   5.7190   7.2958   36.807   5.9175   22.393   8.7009 14.41336 10.52247 
1 1 1   -5  -22   11 f   20.467   6.3933   5.8978   3.7919   9.4008   4.5467  -2.1053   6.8724   25.373   6.7455   16.612   7.4902 8.761173 10.07991 
1 1 1   -5  -22   12 o   18.226   6.2199   4.4210   3.5520   1.5335   4.3080   10.552   6.2773   15.711   6.4821   26.532   8.2157 -10.82076 10.46498 
1 1 1   -5  -22   13 o   12.473   5.4198  -0.1909   3.2861   2.6195   3.9529  -6.4782   5.9123   16.325   6.3874   13.127   6.2530 3.198741 8.938592 
1 1 1   -5  -22   14 o   14.724   5.9978   1.5507   3.6301   5.7395   4.6020  -5.3485   5.9060   20.439   7.0755   13.573   6.4013 6.866417 9.541390 
1 1 1   -5  -22   15 o   44.384   3.8862   26.775   4.4592   37.023   6.4324   17.295   6.1871   51.728   4.8170   33.975   7.1971 17.75346 8.660341 
1 1 1   -5  -22   16 o   24.640   6.6100   9.0638   4.3414   11.258   5.0406   2.7599   8.5443   27.288   7.0299   20.677   8.8595 6.610735 11.30974 
1 1 1   -5  -22   18 f   43.089   3.8567   25.401   4.2940   41.179   6.3963   12.456   5.7935   54.492   4.5359   28.180   7.6680 26.31281 8.909141 
1 1 1   -5  -22   19 o   36.698   6.6694   20.304   6.1564   0.0000   0.0000   20.304   6.1564  ?   ?    36.698   6.6694 0.000000 6.669407 
1 1 1   -5  -22   20 o   21.732   5.9569   7.1214   3.4814   10.001   4.7064   3.6417   5.1737   25.282   6.9244   18.029   7.2256 7.253120 10.00784 
1 1 1   -5  -22   21 o   30.920   4.8499   13.760   3.7874   20.620   5.5863   7.9248   5.1523   37.176   5.9550   22.378   7.4918 14.79830 9.570187 
1 1 1   -5  -21    1 o   28.881   5.1620   11.573   3.7504   13.069   6.2817   10.745   4.6751   29.896   7.9197   27.401   6.6096 2.494581 10.31542 
1 1 1   -5  -21    2 o   14.746   5.5237   2.2881   2.8719   0.0570   4.5316   3.7856   3.7127   14.960   6.4322   17.715   6.3364 -2.754816 9.028994 
1 1 1   -5  -21    3 o   22.944   6.8522   7.3959   4.4200   8.3370   5.2072   4.9700   8.3604   24.321   7.4748   23.047   9.2034 1.274155 11.85642 
1 1 1   -5  -21    4 o   50.184   4.6203   33.982   5.9873   37.233   7.2510   27.016   10.614   52.254   5.3911   42.421   9.7809 9.832470 11.16826 
1 1 1   -5  -21    5 o   42.595   4.8925   24.648   5.3435   25.211   6.4631   23.431   9.4990   42.699   5.9584   39.683   9.3241 3.016045 11.06531 
1 1 1   -5  -21    6 o   38.182   5.0157   19.900   4.8803   21.704   5.8386   15.717   8.8902   39.622   5.8157   32.519   9.7194 7.103092 11.32649 
1 1 1   -5  -21    7 o   27.294   6.3839   10.572   4.4693   18.479   5.3428  -7.8547   8.1563   36.507   5.7979   15.938   7.5184 20.56909 9.494263 
1 1 1   -5  -21    8 o   20.118   6.5976   5.4156   4.0020   6.7558   4.6047   1.2776   8.0911   22.167   7.0611   20.332   8.6640 1.835157 11.17695 
1 1 1   -5  -21    9 o   47.291   4.3330   30.106   5.2919   32.835   6.4728   24.604   9.1896   49.123   5.1209   40.833   8.8714 8.290039 10.24332 
1 1 1   -5  -21   10 o   18.844   6.6582   4.4176   4.0874   9.6212   4.7766  -9.8110   7.8986   25.906   6.9265   14.858   7.1184 11.04783 9.932166 
1 1 1   -5  -21   11 o   37.563   4.8245   19.269   4.6233   24.855   5.6716   8.2066   7.9817   42.591   5.2076   25.246   9.2541 17.34526 10.61868 
1 1 1   -5  -21   12 o   16.248   6.1384   2.7871   3.5626   2.5279   4.1421   3.5238   6.9839   16.661   6.5331   20.631   8.3503 -3.969809 10.60229 
1 1 1   -5  -21   13 f   18.625   6.1649   4.6326   3.4913   6.9382   4.0812  -1.6591   6.7418   22.133   6.5786   16.842   7.5198 5.291113 9.991240 
1 1 1   -5  -21   15 o   46.952   11.418   36.213   13.866   0.0000   0.0000   36.213   13.866  ?   ?    46.952   11.418 0.000000 11.41832 
1 1 1   -5  -21   16 o   33.269   4.6514   15.291   3.9307   15.777   4.8451   14.354   6.7232   33.338   5.7742   30.696   8.2219 2.642384 10.04690 
1 1 1   -5  -21   17 o   30.812   4.6838   13.200   3.6502   15.519   4.6812   9.6028   5.8303   33.051   5.6249   25.327   7.9302 7.723692 9.722520 
1 1 1   -5  -21   18 o   27.109   5.1141   10.432   3.4878   19.549   4.7658  -0.0818   5.1181   37.390   5.0065   15.379   6.7216 22.01083 8.381215 
1 1 1   -5  -21   19 o   47.370   3.4884   30.315   4.2851   42.609   6.2001   19.072   5.9290   55.746   4.2919   35.981   6.5512 19.76484 7.831895 
1 1 1   -5  -21   20 o   28.923   4.9581   11.886   3.6102   23.243   5.1727   1.0992   5.0411   40.652   4.9763   16.019   6.8328 24.63313 8.452858 
1 1 1   -5  -21   21 o   29.392   4.6744   12.233   3.4678   17.066   4.9269   7.4877   4.8818   34.224   5.7139   22.214   7.2868 12.01003 9.259970 
1 1 1   -5  -21   22 o   13.889   5.3585   2.0780   2.7521   3.3677   3.7362   0.5484   4.0690   16.559   6.2789   14.104   6.0795 2.455122 8.739865 
1 1 1   -5  -20    1 o   68.080   4.9046   62.115   8.6616   62.115   8.6616   0.0000   0.0000   68.080   4.9046  ?   ?  0.000000 4.904615 
1 1 1   -5  -20    2 o   41.599   3.8891   23.077   4.1760   23.331   6.2684   22.875   5.5995   41.257   5.9931   41.040   5.3519 0.2172585 8.034929 
1 1 1   -5  -20    3 o   62.511   3.2325   51.593   5.2590   57.489   7.8402   46.771   7.0908   65.635   4.6031   59.164   4.6260 6.471344 6.526005 
1 1 1   -5  -20    4 o   42.350   3.6994   23.849   4.0504   27.229   6.2556   21.408   5.3150   44.831   5.4556   39.737   5.2503 5.094246 7.571628 
1 1 1   -5  -20    5 o   20.532   6.5116   5.6279   3.9192   6.6938   4.4277   1.7705   8.4232   22.222   6.9031   21.323   8.9508 0.8992748 11.30354 
1 1 1   -5  -20    6 o   67.959   3.7468   61.151   6.6241   59.243   8.1268   64.929   11.434   66.622   4.7011   69.140   6.4052 -2.517761 7.945238 
1 1 1   -5  -20    7 o   47.750   4.1923   30.413   5.1750   34.322   6.3002   22.306   9.0732   50.582   4.8281   39.360   9.0200 11.22153 10.23089 
1 1 1   -5  -20    8 f   64.865   3.6452   55.711   6.1499   53.184   7.6777   60.234   10.273   63.085   4.6939   66.708   5.9595 -3.622402 7.586051 
1 1 1   -5  -20    9 o  103.996   3.4059  142.628   9.2501  172.982   13.036  111.848   13.127  114.165   4.3725   91.203   5.5377 22.96140 7.055882 
1 1 1   -5  -20   10 o   32.530   5.2506   14.494   4.3087   13.590   5.0804   16.812   8.1319   31.145   6.4581   34.029   9.0090 -2.883802 11.08461 
1 1 1   -5  -20   11 o   55.790   4.1334   41.537   5.9794   43.719   6.9042   34.987   11.961   57.078   4.6727   48.881   9.7119 8.197380 10.77755 
1 1 1   -5  -20   13 o   9.6068   4.5640  -3.7430   3.1077  -3.4001   3.4667  -5.1460   7.0126   10.581   4.9631   15.579   7.2242 -4.998158 8.764812 
1 1 1   -5  -20   14 o   54.767   6.2346   41.444   8.7581   0.0000   0.0000   41.444   8.7581  ?   ?    54.767   6.2346 0.000000 6.234625 
1 1 1   -5  -20   15 o   29.998   4.9509   12.411   3.7433   10.632   4.3304   17.671   7.4451   27.358   6.2039   34.630   8.3332 -7.271984 10.38901 
1 1 1   -5  -20   16 o   39.301   4.0038   20.822   4.0518   19.054   4.7701   25.404   7.6783   37.239   5.0340   42.103   7.2445 -4.864487 8.821757 
1 1 1   -5  -20   17 o   14.090   5.3987   1.9522   2.7802   1.4636   3.1176   3.8506   6.1447   13.989   5.6081   19.990   7.9192 -6.001270 9.703889 
1 1 1   -5  -20   18 o   19.407   7.7917   3.4458   6.0279   0.0000   0.0000   3.4458   6.0279  ?   ?    19.407   7.7917 0.000000 7.791733 
1 1 1   -5  -20   19 o   64.476   3.1109   55.308   5.2381   67.945   7.1276   40.469   7.7239   71.014   3.8577   53.826   5.5757 17.18862 6.780145 
1 1 1   -5  -20   20 o   21.423   5.2503   6.5860   2.9145   7.3906   3.7417   5.3446   4.6474   22.491   6.1799   19.961   7.0947 2.530487 9.408811 
1 1 1   -5  -20   21 f   10.103   4.4148  -0.2897   2.2071   1.8922   2.7251  -4.4497   3.7627   13.764   5.3261   10.406   4.9655 3.358411 7.281713 
1 1 1   -5  -20   22 o   24.110   4.7356   8.2743   2.8753   9.6753   3.7883   6.3704   4.4162   25.671   5.7889   20.892   6.9344 4.779110 9.033113 
1 1 1   -5  -20   23 o   29.630   5.5957   12.842   4.1712   12.842   4.1712   0.0000   0.0000   29.630   5.5957  ?   ?  0.000000 5.595703 
1 1 1   -5  -19    1 o   59.361   3.4616   46.508   5.3430   40.192   7.4420   53.227   7.6757   54.770   5.2679   63.250   4.6801 -8.480377 7.046569 
1 1 1   -5  -19    2 o  110.246   4.2796  160.447   12.321   0.0000   0.0000  160.447   12.321  ?   ?   110.246   4.2796 0.000000 4.279605 
1 1 1   -5  -19    3 o   55.308   3.4215   40.366   4.9176   39.194   7.1603   41.412   6.7657   54.143   5.1250   55.770   4.6889 -1.626583 6.946263 
1 1 1   -5  -19    4 o   53.695   3.4146   38.049   4.7633   38.236   6.8539   37.874   6.6247   53.518   4.9602   53.296   4.8115 0.2222443 6.910475 
1 1 1   -5  -19    5 o   33.936   4.0990   15.395   3.5591   15.903   5.3771   15.000   4.7482   34.011   6.2854   33.147   5.6900 0.8635864 8.478348 
1 1 1   -5  -19    6 o  115.449   3.3620  175.159   10.136  175.064   13.103  175.299   15.995  115.167   4.3567  114.940   5.3286 0.2274704 6.882938 
1 1 1   -5  -19    7 o   94.197   3.3651  116.620   8.2781  119.813   10.762  111.994   12.954   95.276   4.3253   91.680   5.4349 3.596756 6.945938 
1 1 1   -5  -19    8 o   21.539   6.3585   6.3075   3.8230   4.9678   4.3661   10.710   7.9153   20.051   6.8945   28.308   9.2783 -8.257360 11.55946 
1 1 1   -5  -19   11 o   48.803   4.0348   31.645   5.0963   31.870   6.1373   31.146   9.1463   48.785   4.8828   47.391   7.6507 1.393715 9.076048 
1 1 1   -5  -19   12 f   37.798   4.6603   19.219   4.5028   24.045   5.3525   7.5334   8.3287   42.269   4.9421   25.532   9.4375 16.73703 10.65322 
1 1 1   -5  -19   13 o   78.276   3.3192   80.707   6.7851   83.797   8.5497   75.450   11.152   79.468   4.1340   74.833   5.7504 4.634178 7.082131 
1 1 1   -5  -19   14 o   37.288   4.4668   18.727   4.2632   23.132   5.0492   7.7900   7.9566   41.419   4.7541   25.321   9.2459 16.09781 10.39652 
1 1 1   -5  -19   15 o   39.045   4.1672   20.470   4.1835   21.316   5.0575   18.637   7.4450   39.621   4.9991   35.969   8.1184 3.651775 9.534124 
1 1 1   -5  -19   16 o   46.453   3.6360   28.753   4.3758   33.959   5.4134   18.941   7.4324   50.359   4.1533   36.185   8.0706 14.17442 9.076536 
1 1 1   -5  -19   17 f   53.664   3.3365   38.255   4.6528   40.222   5.6993   34.324   8.0568   54.828   4.0082   49.720   6.3499 5.107372 7.509086 
1 1 1   -5  -19   18 o   39.593   4.6444   21.326   4.7110   21.326   4.7110   0.0000   0.0000   39.593   4.6444  ?   ?  0.000000 4.644366 
1 1 1   -5  -19   19 o   24.804   4.9877   8.6061   3.1189   7.2517   3.6515   12.259   5.9973   22.551   6.0673   28.830   7.7837 -6.279274 9.869082 
1 1 1   -5  -19   20 o   15.968   5.0789   3.4489   2.3830   2.3337   2.7553   6.7590   4.7470   14.546   5.4179   21.924   7.1852 -7.377615 8.998977 
1 1 1   -5  -19   21 f   10.098   4.3974  -0.2577   2.1726  -0.9206   2.5443   1.5269   4.1746   10.293   4.6059   15.492   6.3851 -5.199457 7.872946 
1 1 1   -5  -19   22 o   49.536   2.9607   32.776   3.8126   32.412   4.9254   33.320   6.0222   48.865   3.8919   49.097   4.7565 -0.2325134 6.145808 
1 1 1   -5  -19   23 o   18.313   4.8686   4.7961   2.3685   6.9155   2.9921   1.2396   3.8761   21.868   5.2957   14.667   6.1078 7.201153 8.083879 
1 1 1   -5  -18    1 o   27.476   5.0994   10.291   3.5243   5.2216   5.1392   14.792   4.8424   21.056   7.4630   32.917   5.8473 -11.86119 9.480926 
1 1 1   -5  -18    2 o   85.660   4.4616   96.960   9.9461   96.960   9.9461   0.0000   0.0000   85.660   4.4616  ?   ?  0.000000 4.461560 
1 1 1   -5  -18    3 o   25.479   5.4304   8.9102   3.5029   7.9341   5.3359   9.6495   4.6436   24.362   7.5797   26.411   6.7170 -2.048386 10.12774 
1 1 1   -5  -18    4 o   18.585   5.7760   4.5575   3.0995   0.8431   4.3825   8.2746   4.3841   15.660   6.5057   24.525   6.6691 -8.865000 9.316707 
1 1 1   -5  -18    5 o   15.940   5.6928   2.8849   2.9957   2.8049   4.3163   2.9593   4.1611   17.524   6.7238   17.499   6.6285 0.2484131E-01 9.441712 
1 1 1   -5  -18    6 o   78.653   3.0274   81.114   6.2184   84.647   9.2546   78.205   8.3961   80.037   4.4451   76.973   4.1926 3.064156 6.110420 
1 1 1   -5  -18    8 o   35.103   5.0361   16.599   4.4844   17.148   5.4103   15.394   8.0156   35.464   6.0593   33.157   9.0182 2.307095 10.86478 
1 1 1   -5  -18    9 o  116.944   3.1992  179.452   9.7704  191.366   13.276  165.378   14.431  120.546   4.2172  111.887   4.9387 8.659500 6.494287 
1 1 1   -5  -18   10 o   38.201   4.6407   19.531   4.5346   22.282   5.4581   13.399   8.1477   40.711   5.2566   31.131   9.3047 9.579914 10.68689 
1 1 1   -5  -18   11 o   14.057   5.7227   1.0471   3.3022   4.1494   3.7221 -10.4221   7.1568   18.464   6.3649   13.912   6.6939 4.551672 9.236853 
1 1 1   -5  -18   12 o  105.245   3.1337  145.403   8.6131  155.728   11.431  131.844   13.100  108.730   4.0258   99.674   5.0490 9.055717 6.457519 
1 1 1   -5  -18   13 o   67.592   3.4079   60.209   5.9961   71.740   7.7940   43.488   9.3858   73.659   4.0675   56.688   6.4551 16.97138 7.629729 
1 1 1   -5  -18   14 o   91.005   3.1132  108.806   7.3989  122.992   9.8112   90.101   11.266   96.591   3.8895   82.186   5.2771 14.40483 6.555599 
1 1 1   -5  -18   15 o   13.873   5.3490   1.7139   2.7410   1.7193   3.0228   1.6888   6.5013   14.336   5.5921   19.156   7.9381 -4.820258 9.710065 
1 1 1   -5  -18   16 o   48.369   3.5678   31.030   4.4749   31.766   5.4100   29.435   7.9629   48.777   4.2907   46.173   6.8080 2.603378 8.047283 
1 1 1   -5  -18   17 o   57.279   3.2242   43.400   4.8033   44.974   5.9304   40.398   8.1899   58.133   3.9294   54.455   5.8507 3.677757 7.047759 
1 1 1   -5  -18   18 o   39.177   3.8529   20.547   3.8909   21.229   4.7011   19.063   6.9330   39.616   4.6313   36.534   7.5173 3.082184 8.829413 
1 1 1   -5  -18   19 o   26.460   4.2350   9.5580   2.8278   8.8448   3.3109   11.481   5.4367   25.184   5.2061   28.227   7.3153 -3.042957 8.978699 
1 1 1   -5  -18   20 o   28.110   3.9257   10.725   2.8032   11.783   3.3817   8.4013   5.0115   29.306   4.5675   24.268   7.3074 5.037859 8.617486 
1 1 1   -5  -18   21 o   31.595   3.5137   13.444   2.8501   15.357   3.5022   9.6914   4.9045   33.629   4.0706   25.795   7.0703 7.834641 8.158352 
1 1 1   -5  -18   23 o   16.085   4.8159   3.5994   2.1813   4.6751   2.6955   1.5588   3.7127   18.178   5.3315   14.851   6.0594 3.326919 8.071053 
1 1 1   -5  -18   24 o   18.277   4.5609   4.7454   2.1699   7.2099   2.7158   0.3943   3.6085   22.526   4.7653   13.493   5.7687 9.033611 7.482367 
1 1 1   -5  -17    1 o   36.904   3.8761   18.080   3.6798   15.394   5.5239   20.222   4.9341   33.506   6.5477   38.861   4.9761 -5.354824 8.223969 
1 1 1   -5  -17    2 o   16.073   5.5118   3.1225   2.7895   6.1410   4.3381   0.9948   3.6423   21.643   6.8494   14.619   5.9874 7.024823 9.097389 
1 1 1   -5  -17    3 o   78.850   4.1335   81.919   8.4819   0.0000   0.0000   81.919   8.4819  ?   ?    78.850   4.1335 0.000000 4.133455 
1 1 1   -5  -17    4 f   33.153   4.7596   14.760   4.0026   16.890   5.5022   12.365   5.8333   35.216   6.2097   29.889   7.4887 5.327097 9.728307 
1 1 1   -5  -17    6 o  143.469   3.0065  269.667   11.265  283.151   16.657  258.303   15.292  146.747   4.3463  140.197   4.1767 6.549515 6.027870 
1 1 1   -5  -17    7 o   59.110   3.0349   45.898   4.6691   48.865   6.8895   43.378   6.3496   60.806   4.3677   57.287   4.2750 3.518490 6.111654 
1 1 1   -5  -17    8 o  103.231   3.1342  139.665   8.4495  139.330   11.219  140.104   12.844  102.962   4.1725  103.145   4.7682 -0.1834259 6.335996 
1 1 1   -5  -17    9 o   44.421   3.9208   26.116   4.5017   28.231   5.6249   22.348   7.5080   46.061   4.7440   40.349   7.3978 5.711544 8.788248 
1 1 1   -5  -17   10 o   95.793   3.0897  120.277   7.7293  113.082   9.9494  131.230   12.275   92.749   4.1077   99.809   4.7094 -7.060326 6.249131 
1 1 1   -5  -17   11 o   25.107   5.6165   8.6621   3.5905   8.0214   4.2565   10.243   6.6851   24.172   6.5706   27.548   8.4698 -3.376223 10.71964 
1 1 1   -5  -17   12 o  110.793   3.0321  160.936   8.7732  174.936   11.956  144.607   12.913  115.345   3.9692  104.720   4.7217 10.62484 6.168429 
1 1 1   -5  -17   13 o   24.932   5.4798   8.5443   3.4706   10.194   4.1510   4.7122   6.3263   27.197   6.0049   21.651   8.1798 5.545961 10.14730 
1 1 1   -5  -17   14 o   34.368   4.3226   15.804   3.7939   13.234   4.4555   22.580   7.2354   31.121   5.6919   40.535   7.0934 -9.413540 9.094698 
1 1 1   -5  -17   15 o   85.236   2.9907   95.329   6.6572   97.966   8.4920   91.125   10.723   86.284   3.7687   82.837   4.9798 3.447304 6.245096 
1 1 1   -5  -17   16 o   17.893   5.8392   4.1254   3.1363   5.3695   3.6088   0.2860   6.3398   20.068   6.2318   17.993   7.6683 2.075430 9.881252 
1 1 1   -5  -17   17 o   91.748   2.8869  110.550   6.9172  115.654   8.9838  103.119   10.840   93.676   3.6723   88.065   4.7309 5.610977 5.988903 
1 1 1   -5  -17   18 o   44.133   3.2535   25.790   3.7233   26.387   4.5400   24.563   6.5071   44.500   3.9476   42.349   6.0563 2.151585 7.229235 
1 1 1   -5  -17   19 o   13.828   5.0256   2.1295   2.3467   2.5675   2.6801   0.6899   4.8584   14.956   5.3800   16.064   6.7734 -1.107828 8.650045 
1 1 1   -5  -17   20 o   53.050   3.0904   37.264   4.2630   40.677   5.0666   28.990   7.8883   55.322   3.5253   45.515   6.8487 9.807667 7.702711 
1 1 1   -5  -17   22 o   42.133   2.8691   23.566   3.1381   23.206   3.8879   24.239   5.3159   41.609   3.6138   42.079   4.9309 -0.4699516 6.113377 
1 1 1   -5  -17   23 f   37.723   2.8059   18.938   2.7445   19.289   3.4617   18.344   4.5032   37.865   3.5418   36.456   4.8503 1.408936 6.005804 
1 1 1   -5  -17   24 o   35.668   2.7854   16.971   2.5740   21.376   3.3948   11.012   3.9480   39.900   3.2872   27.729   5.6437 12.17083 6.531270 
1 1 1   -5  -16    1 o   17.922   5.3989   4.2695   2.7352   4.6619   4.0720   3.9468   3.6921   19.523   6.6596   18.223   6.3359 1.299349 9.192051 
1 1 1   -5  -16    4 o   57.463   3.0345   43.365   4.5376   42.141   6.6160   44.453   6.2352   56.443   4.5265   58.039   4.1409 -1.596760 6.134832 
1 1 1   -5  -16    5 o   99.074   3.9422  128.820   10.200   0.0000   0.0000  128.820   10.200  ?   ?    99.074   3.9422 0.000000 3.942218 
1 1 1   -5  -16    6 o   82.521   2.8494   89.155   6.1406   94.969   9.0454   84.186   8.3629   85.052   4.0724   80.086   3.9986 4.965866 5.707259 
1 1 1   -5  -16    7 o   78.570   2.8080   80.818   5.7616   77.974   8.1644   83.639   8.1321   76.959   4.0768   79.834   3.9005 -2.874588 5.642171 
1 1 1   -5  -16    8 o   55.758   2.9985   40.833   4.3501   40.726   6.2452   40.934   6.0629   55.507   4.3429   55.671   4.2011 -0.1640701 6.042337 
1 1 1   -5  -16    9 o   53.045   3.4034   37.035   4.6898   34.632   5.7863   41.636   8.0069   51.152   4.3736   55.912   5.5572 -4.759308 7.071835 
1 1 1   -5  -16   10 o  125.962   2.9637  207.802   9.7491  210.200   13.258  204.979   14.385  126.528   4.0123  124.875   4.4112 1.653069 5.962979 
1 1 1   -5  -16   11 o   85.432   2.9603   95.596   6.6046   89.851   8.5604  104.046   10.381   82.724   3.9625   88.840   4.4892 -6.115456 5.987808 
1 1 1   -5  -16   12 o   71.958   3.0297   67.837   5.6934   74.687   7.6398   59.280   8.5382   75.323   3.8972   66.909   4.9209 8.413994 6.277206 
1 1 1   -5  -16   13 o   90.317   2.9990  106.883   7.0737  119.556   9.6939   92.451   10.345   95.409   3.8906   83.648   4.7553 11.76083 6.144099 
1 1 1   -5  -16   14 o  114.152   2.9285  170.756   8.7301  178.473   11.727  161.162   13.076  116.552   3.8527  110.627   4.5259 5.924919 5.943654 
1 1 1   -5  -16   15 o   25.459   4.9062   8.8374   3.1437   7.3981   3.6132   13.322   6.3778   23.182   5.9410   30.927   7.8755 -7.744486 9.864974 
1 1 1   -5  -16   16 o   71.403   2.9557   66.854   5.5116   74.184   7.0870   55.635   8.7676   75.138   3.6117   64.645   5.2385 10.49388 6.362830 
1 1 1   -5  -16   17 o   21.307   4.7942   6.2353   2.6032   4.6037   2.9769   11.537   5.3661   18.562   5.6416   28.772   7.1680 -10.21072 9.121842 
1 1 1   -5  -16   18 o   29.742   3.8190   11.841   2.8978   14.592   3.4961   5.8025   5.1796   33.003   4.1480   21.667   7.5060 11.33652 8.575927 
1 1 1   -5  -16   20 o   34.982   3.1529   16.250   2.8494   20.532   3.5916   8.9773   4.6808   39.277   3.5395   25.262   6.9000 14.01499 7.754870 
1 1 1   -5  -16   21 o   67.418   2.5449   59.754   4.4807   67.709   5.9681   49.479   6.7831   71.626   3.1906   60.824   4.2980 10.80173 5.352801 
1 1 1   -5  -16   22 o   70.772   2.4804   65.891   4.5844   73.462   6.1754   56.597   6.8423   74.552   3.1718   65.074   4.0463 9.478706 5.141310 
1 1 1   -5  -16   23 o   56.641   2.3714   42.228   3.5078   41.103   4.4915   43.986   5.6165   55.641   3.1034   57.343   3.7716 -1.702164 4.884209 
1 1 1   -5  -16   24 o   31.917   2.5684   13.536   2.1227   14.922   2.7313   11.422   3.3731   33.375   3.1718   28.719   4.6569 4.656319 5.634457 
1 1 1   -5  -16   25 o   41.928   2.0110   23.141   2.2020   24.123   2.9447   21.896   3.3164   42.601   2.6601   40.430   3.1663 2.171352 4.135465 
1 1 1   -5  -15    1 o   42.703   8.0697   25.031   8.6696   30.581   13.419   21.055   11.358   46.639   11.166   38.886   10.800 7.753311 15.53402 
1 1 1   -5  -15    2 o  106.897   2.8423  149.561   7.9348  141.844   11.102  157.618   11.344  103.971   4.0889  109.617   3.9629 -5.645157 5.694182 
1 1 1   -5  -15    3 o  107.418   2.8090  151.009   7.8800  146.254   11.187  155.692   11.102  105.583   4.0570  108.955   3.9017 -3.372513 5.628721 
1 1 1   -5  -15    4 o  139.262   4.1199  254.471   14.983   0.0000   0.0000  254.471   14.983  ?   ?   139.262   4.1199 0.000000 4.119853 
1 1 1   -5  -15    5 o  132.781   2.8802  230.766   9.9875  225.363   14.160  236.113   14.089  131.053   4.1375  134.160   4.0212 -3.107269 5.769644 
1 1 1   -5  -15    6 o   37.170   3.4764   18.261   3.3354   18.639   4.8257   17.915   4.6154   37.306   5.0858   36.584   4.9587 0.7217598 7.103055 
1 1 1   -5  -15    7 o   99.023   2.7432  128.320   7.0939  128.984   10.244  127.707   9.8331   99.161   3.9558   98.685   3.8155 0.4762192 5.496012 
1 1 1   -5  -15    8 o  250.509   3.7413  822.839   24.476  822.749   34.661  822.929   34.569  249.970   5.3095  250.004   5.2947 -0.3317261E-01 7.498296 
1 1 1   -5  -15    9 o  190.085   3.1898  473.252   15.834  490.050   23.185  458.567   21.677  193.112   4.5973  186.845   4.4425 6.267105 6.393084 
1 1 1   -5  -15   10 o  153.262   3.0447  307.596   12.186  321.452   17.212  293.668   17.256  156.471   4.2122  149.515   4.4194 6.956223 6.105178 
1 1 1   -5  -15   11 o  117.382   2.8827  180.388   8.8367  191.194   12.346  169.035   12.654  120.713   3.9162  113.450   4.2710 7.262436 5.794658 
1 1 1   -5  -15   12 o   66.188   2.9884   57.369   5.1656   59.196   6.7344   54.757   8.0510   67.059   3.8618   64.337   4.8269 2.721741 6.181641 
1 1 1   -5  -15   13 o   83.588   2.8391   91.481   6.1976   88.594   8.0772   95.614   9.6642   82.175   3.7638   85.190   4.3585 -3.015327 5.758748 
1 1 1   -5  -15   14 o  143.956   2.9259  271.409   11.000  272.261   14.976  270.410   16.209  143.998   3.9824  143.436   4.3272 0.5617523 5.880836 
1 1 1   -5  -15   15 o   21.959   4.9540   6.6037   2.7733   5.6428   3.2241   9.3380   5.4383   20.398   5.7854   26.164   7.5441 -5.766054 9.507033 
1 1 1   -5  -15   16 o   73.462   2.7774   70.692   5.3284   73.548   6.9134   66.513   8.3625   74.858   3.5364   70.929   4.5384 3.928299 5.753538 
1 1 1   -5  -15   18 o  161.075   2.9401  340.252   12.368  377.670   17.938  306.348   17.075  169.371   4.0555  152.469   4.2883 16.90230 5.902259 
1 1 1   -5  -15   19 o   71.376   2.5636   66.774   4.7786   69.784   6.1648   62.242   7.5637   72.886   3.2388   68.560   4.2454 4.325790 5.339752 
1 1 1   -5  -15   20 o   85.944   2.4869   96.859   5.5817   92.623   7.1909  103.280   8.8534   83.912   3.2814   88.489   3.8311 -4.577583 5.044356 
1 1 1   -5  -15   21 o   40.626   2.6947   21.780   2.8428   24.342   3.6368   17.755   4.5578   42.857   3.2742   36.180   4.9539 6.676895 5.938165 
1 1 1   -5  -15   22 o  104.809   2.3885  144.276   6.5375  143.546   8.8456  145.154   9.7049  104.286   3.2479  104.761   3.5473 -0.4745102 4.809629 
1 1 1   -5  -15   23 o   67.133   2.1563   59.176   3.7804   59.979   5.1064   58.203   5.6236   67.436   2.8995   66.347   3.2456 1.089668 4.352176 
1 1 1   -5  -14    1 o   63.502   2.9183   52.769   4.8397   51.785   7.0694   53.636   6.6394   62.677   4.3458   63.837   4.0028 -1.160385 5.908343 
1 1 1   -5  -14    2 o   47.851   3.1333   30.100   3.8940   33.969   5.8983   27.110   5.1843   50.680   4.5035   45.239   4.4456 5.440281 6.328057 
1 1 1   -5  -14    3 o   20.797   5.2044   5.9074   2.8198  -2.7516   4.0080   14.394   3.9678   12.230   5.5946   32.771   4.7767 -20.54166 7.356397 
1 1 1   -5  -14    4 o   85.559   3.9808   95.958   8.8947   95.958   8.8947   0.0000   0.0000   85.559   3.9808  ?   ?  0.000000 3.980827 
1 1 1   -5  -14    5 o  153.159   2.9479  306.957   11.791  302.833   16.710  311.047   16.640  151.958   4.2109  154.016   4.1370 -2.058762 5.903062 
1 1 1   -5  -14    6 o   85.811   2.6618   96.319   5.9650   95.351   8.5437   97.239   8.3319   85.298   3.8354   86.149   3.7034 -0.8509369 5.331541 
1 1 1   -5  -14    7 o  119.787   2.7406  187.716   8.5734  180.698   11.949  195.163   12.308  117.413   3.8969  122.027   3.8623 -4.613411 5.486646 
1 1 1   -5  -14    8 o   60.551   2.7054   47.965   4.2781   49.799   6.1864   46.284   5.9226   61.517   3.8705   59.301   3.8450 2.216255 5.455731 
1 1 1   -5  -14    9 o   73.276   2.6200   70.238   5.0137   65.736   7.0733   74.784   7.1077   70.712   3.8448   75.550   3.6024 -4.837952 5.268763 
1 1 1   -5  -14   10 o  123.579   2.7090  199.814   8.7427  202.004   12.501  197.718   12.232  124.127   3.8564  122.808   3.8139 1.318321 5.423767 
1 1 1   -5  -14   11 o  286.392   4.0887  1076.12   30.580  1065.78   42.443  1087.27   44.099  284.368   5.7152  287.142   5.8808 -2.774323 8.200453 
1 1 1   -5  -14   12 o  130.678   2.8152  223.501   9.6074  224.978   13.220  221.849   13.986  130.973   3.8652  130.021   4.1188 0.9525299 5.648394 
1 1 1   -5  -14   13 o  122.423   2.7539  196.155   8.8047  191.960   11.788  201.450   13.242  120.990   3.7307  123.891   4.0928 -2.901360 5.537985 
1 1 1   -5  -14   14 o   75.367   2.7720   74.351   5.4559   69.866   6.9342   81.639   8.8398   72.994   3.6376   78.722   4.3163 -5.727745 5.644687 
1 1 1   -5  -14   16 o   63.025   2.5756   51.987   4.2392   46.028   5.3069   62.493   7.0468   59.149   3.4506   68.883   3.9336 -9.734379 5.232568 
1 1 1   -5  -14   17 f  139.654   2.7427  255.408   10.003  258.356   13.610  251.944   14.752  140.288   3.7149  138.461   4.0796 1.827362 5.517581 
1 1 1   -5  -14   18 o   20.600   4.3494   5.7950   2.2665   5.6813   2.6489   6.1057   4.3787   20.349   5.0165   21.594   6.8864 -1.244307 8.519817 
1 1 1   -5  -14   19 f   74.386   2.4352   72.455   4.7306   75.957   6.2576   67.784   7.2266   76.090   3.1491   71.691   3.8743 4.398788 4.992685 
1 1 1   -5  -14   20 o   45.816   2.5050   27.586   2.9859   26.943   3.7789   28.655   4.8714   45.181   3.2238   46.462   4.0554 -1.280407 5.180715 
1 1 1   -5  -14   21 o   82.698   2.2803   89.612   4.9247   96.895   6.7897   81.528   7.1538   85.879   3.0274   78.697   3.4808 7.181366 4.613173 
1 1 1   -5  -14   22 o   33.585   2.3368   14.868   2.0368   18.359   2.7373   10.536   3.0489   37.263   2.8341   27.871   4.3293 9.392122 5.174445 
1 1 1   -5  -13    1 o  154.886   2.9990  313.825   12.131  311.582   17.324  315.983   16.992  154.182   4.3024  155.283   4.1902 -1.100052 6.005684 
1 1 1   -5  -13    2 o  176.042   3.1272  405.451   14.377  393.144   20.133  418.256   20.537  173.178   4.4517  178.631   4.4024 -5.453018 6.260950 
1 1 1   -5  -13    3 f  117.961   2.7684  181.965   8.5283  184.498   12.321  179.635   11.816  118.685   3.9751  117.120   3.8633 1.564674 5.543197 
1 1 1   -5  -13    4 o   76.202   2.7150   75.931   5.4029   72.226   7.7583   79.420   7.5286   74.148   4.0216   77.885   3.7014 -3.737068 5.465696 
1 1 1   -5  -13    5 o  152.705   4.0753  305.486   16.252   0.0000   0.0000  305.486   16.252  ?   ?   152.705   4.0753 0.000000 4.075301 
1 1 1   -5  -13    6 o   97.276   2.6466  123.735   6.7234  120.281   9.5671  127.106   9.4507   95.835   3.8226   98.528   3.6729 -2.692520 5.301189 
1 1 1   -5  -13    7 o  188.091   3.1374  462.913   15.411  455.819   21.725  470.098   21.865  186.448   4.4617  189.353   4.4216 -2.904861 6.281527 
1 1 1   -5  -13    8 o  102.563   2.6126  137.562   6.9979  141.158   10.198  134.362   9.6201  103.812   3.7617  101.292   3.6367 2.519814 5.232189 
1 1 1   -5  -13    9 o   33.396   3.3173   14.743   2.8549   11.360   4.1808   17.699   3.9078   28.886   5.7443   36.508   4.1737 -7.622366 7.100512 
1 1 1   -5  -13   10 o  136.055   2.7172  242.139   9.6546  236.939   13.678  247.301   13.629  134.461   3.8953  137.382   3.7988 -2.920990 5.440968 
1 1 1   -5  -13   11 o  169.317   3.0138  375.187   13.326  384.608   18.787  365.647   18.906  171.246   4.2008  166.948   4.3364 4.298615 6.037466 
1 1 1   -5  -13   12 o  219.952   3.9294  634.271   22.571  629.970   27.213  643.753   40.404  218.999   4.7582  220.619   7.0127 -1.620300 8.474602 
1 1 1   -5  -13   14 o   43.302   2.8452   24.647   3.1995   22.915   4.0676   27.456   5.1815   41.636   3.7822   45.516   4.4147 -3.880089 5.813274 
1 1 1   -5  -13   15 o   62.983   2.5386   51.901   4.1755   50.278   5.4365   54.235   6.5202   61.853   3.3784   64.181   3.9087 -2.328072 5.166445 
1 1 1   -5  -13   16 o  118.194   2.5517  182.794   7.8762  182.385   10.655  183.288   11.694  117.959   3.4589  118.205   3.7882 -0.2465286 5.129801 
1 1 1   -5  -13   17 o  105.574   2.4515  145.836   6.7591  154.743   9.3740  136.190   9.7551  108.660   3.3034  101.895   3.6660 6.765312 4.934738 
1 1 1   -5  -13   18 o  164.465   2.7963  354.222   12.010  350.245   16.402  358.819   17.636  163.328   3.8453  165.256   4.0864 -1.928543 5.611169 
1 1 1   -5  -13   19 o   63.278   2.3116   52.402   3.8199   60.236   5.1748   43.022   5.6623   67.797   2.9227   57.099   3.8193 10.69822 4.809344 
1 1 1   -5  -13   20 o   95.369   2.2451  119.044   5.5915  117.368   7.5619  121.067   8.3056   94.600   3.0609   96.043   3.3114 -1.443657 4.509358 
1 1 1   -5  -13   21 o   58.947   2.0373   45.476   3.1363   43.257   4.1836   48.324   4.7389   57.433   2.7893   60.684   2.9903 -3.250973 4.089231 
1 1 1   -5  -12    1 o   54.999   3.0134   39.670   4.3118   35.653   6.3333   43.140   5.8868   51.956   4.7191   57.277   3.9599 -5.320404 6.160399 
1 1 1   -5  -12    2 o  250.943   3.7429  823.913   24.529  835.837   35.336  812.824   34.077  252.488   5.3590  249.010   5.2402 3.477783 7.495236 
1 1 1   -5  -12    3 o   39.337   3.3245   20.380   3.3832   19.268   5.1119   21.247   4.5130   37.977   5.2987   40.047   4.3871 -2.069820 6.879108 
1 1 1   -5  -12    4 o   86.724   2.6775   98.307   6.0641  102.022   9.0178   95.241   8.1931   88.297   3.9108   85.323   3.6770 2.974075 5.367888 
1 1 1   -5  -12    5 o   86.113   3.8637   97.037   8.6890   97.037   8.6890   0.0000   0.0000   86.113   3.8637  ?   ?  0.000000 3.863714 
1 1 1   -5  -12    6 o  193.976   3.1873  492.063   16.146  483.744   22.804  500.426   22.864  192.179   4.5437  195.473   4.4790 -3.294022 6.380148 
1 1 1   -5  -12    7 o   25.987   3.9113   9.0360   2.5722   3.0657   3.8132   14.021   3.4844   17.289   6.3867   32.454   4.2103 -15.16447 7.649668 
1 1 1   -5  -12    8 o  171.545   2.9511  384.825   13.221  377.266   18.643  392.472   18.751  169.722   4.2063  173.116   4.1476 -3.393799 5.907245 
1 1 1   -5  -12    9 o  137.795   2.7116  248.269   9.7578  251.674   14.146  245.177   13.478  138.635   3.9071  136.847   3.7713 1.787933 5.430285 
1 1 1   -5  -12   10 o   60.942   2.5501   48.559   4.0585   54.943   6.0060   43.194   5.5056   64.686   3.5692   57.317   3.6978 7.368557 5.139349 
1 1 1   -5  -12   12 o   32.849   3.4705   14.286   2.9322   19.551   3.8778   7.2574   4.4807   38.428   3.9189   23.275   6.8873 15.15288 7.924172 
1 1 1   -5  -12   13 o   56.175   2.5618   41.272   3.7582   35.373   4.8533   50.107   5.9396   51.840   3.6074   61.732   3.7014 -9.892002 5.168461 
1 1 1   -5  -12   14 o   74.234   3.3067   72.164   6.4104   72.164   6.4104   0.0000   0.0000   74.234   3.3067  ?   ?  0.000000 3.306656 
1 1 1   -5  -12   15 o  109.969   2.4532  158.178   7.0454  149.288   9.3789  169.693   10.673  106.755   3.3641  113.791   3.5917 -7.036888 4.921159 
1 1 1   -5  -12   16 o  105.877   2.4251  146.632   6.7055  158.632   9.4429  134.425   9.5236  110.044   3.2859  101.268   3.6011 8.776237 4.874903 
1 1 1   -5  -12   17 o   93.202   2.3161  113.618   5.6373  123.637   7.8916  103.179   8.0557   97.159   3.1102   88.724   3.4767 8.434967 4.664842 
1 1 1   -5  -12   18 o  117.586   2.3802  180.882   7.3091  178.844   9.9460  183.274   10.777  116.825   3.2600  118.233   3.4904 -1.407646 4.776074 
1 1 1   -5  -12   19 o  150.108   2.5729  294.940   10.086  300.569   14.202  289.213   14.327  151.359   3.5930  148.451   3.6955 2.907272 5.154232 
1 1 1   -5  -12   20 o  164.948   3.0304  356.655   13.054  358.991   15.919  351.861   22.809  165.333   3.6869  163.166   5.3529 2.167465 6.499745 
1 1 1   -5  -11    1 o  174.566   3.0961  398.299   14.115  383.986   19.736  413.283   20.193  171.315   4.4114  177.735   4.3505 -6.420135 6.195786 
1 1 1   -5  -11    2 o  213.286   4.8527  595.381   27.030  595.381   27.030   0.0000   0.0000  213.286   4.8527  ?   ?  0.000000 4.852719 
1 1 1   -5  -11    3 o  283.714   4.0360  1052.72   29.904  1043.04   42.170  1062.51   42.413  282.182   5.7225  284.807   5.7023 -2.624725 8.078533 
1 1 1   -5  -11    4 o   77.935   2.6652   79.365   5.4244   85.778   8.2656   74.514   7.1891   80.990   3.9079   75.493   3.6465 5.497536 5.344999 
1 1 1   -5  -11    5 o  172.759   3.0228  390.076   13.638  388.891   19.484  391.214   19.095  172.413   4.3273  172.935   4.2280 -0.5214691 6.049951 
1 1 1   -5  -11    7 o  153.544   2.8436  308.133   11.403  296.834   16.008  319.771   16.246  150.629   4.0694  156.347   3.9789 -5.718048 5.691340 
1 1 1   -5  -11    8 o  115.565   2.5932  174.537   7.8264  171.902   11.260  177.000   10.886  114.636   3.7612  116.333   3.5832 -1.696907 5.194786 
1 1 1   -5  -11   10 o   23.914   3.7034   7.6589   2.2381   8.0120   3.3042   7.3597   3.0422   24.245   5.3610   23.241   5.1480 1.004684 7.432499 
1 1 1   -5  -11   11 o   79.987   2.3427   83.624   4.8936   94.223   7.3679   75.258   6.5460   84.863   3.3245   75.844   3.3049 9.019302 4.687747 
1 1 1   -5  -11   12 o   44.617   2.6996   26.127   3.1307   20.555   4.0335   34.571   4.9654   39.416   3.9727   51.247   3.7358 -11.83141 5.453288 
1 1 1   -5  -11   13 o  107.569   2.4511  151.293   6.8855  168.069   10.149  136.987   9.3724  113.303   3.4299  102.285   3.5087 11.01830 4.906670 
1 1 1   -5  -11   14 o  108.251   2.4255  153.229   6.8569  151.721   9.4758  154.887   9.9347  107.647   3.3707  108.753   3.4980 -1.105995 4.857712 
1 1 1   -5  -11   15 o  149.407   2.6293  291.994   10.259  276.411   13.760  311.495   15.393  145.249   3.6276  154.163   3.8234 -8.913864 5.270442 
1 1 1   -5  -11   16 o   46.033   2.3606   27.784   2.8282   33.011   3.8143   21.402   4.2151   50.136   2.9260   40.189   4.0723 9.946438 5.014459 
1 1 1   -5  -11   17 o   43.154   2.2541   24.419   2.5315   29.280   3.4335   18.629   3.7471   47.217   2.7969   37.490   3.8836 9.726906 4.785890 
1 1 1   -5  -11   18 o  117.460   2.2835  180.448   7.0048  174.275   9.5137  187.756   10.352  115.348   3.1582  119.708   3.3113 -4.359741 4.575932 
1 1 1   -5  -10    1 o  206.468   3.3357  557.078   17.986  543.794   25.169  570.942   25.712  203.909   4.7264  208.938   4.7123 -5.028946 6.674172 
1 1 1   -5  -10    2 o  119.692   2.7378  187.164   8.5579  195.950   12.644  179.736   11.625  122.434   3.9545  117.264   3.7962 5.169853 5.481689 
1 1 1   -5  -10    3 o  353.076   4.7323  1630.35   43.635  1655.58   62.999  1607.08   60.496  355.504   6.7857  350.287   6.6131 5.217529 9.475211 
1 1 1   -5  -10    4 o  317.632   4.3458  1319.15   36.048  1336.58   51.927  1302.93   50.083  319.501   6.2234  315.472   6.0791 4.028442 8.699718 
1 1 1   -5  -10    5 o  240.427   3.5618  755.492   22.364  768.091   32.380  744.000   30.924  242.305   5.1170  238.488   4.9652 3.816879 7.130036 
1 1 1   -5  -10    6 o   76.417   3.8782   76.535   7.7141   76.535   7.7141   0.0000   0.0000   76.417   3.8782  ?   ?  0.000000 3.878167 
1 1 1   -5  -10    8 o  183.405   3.0077  439.586   14.406  441.621   20.654  437.659   20.103  183.749   4.3041  182.930   4.2080 0.8190460 6.019362 
1 1 1   -5  -10    9 o  148.718   3.9076  289.254   15.176  289.254   15.176   0.0000   0.0000  148.718   3.9076  ?   ?  0.000000 3.907625 
1 1 1   -5  -10   10 o   85.504   2.3779   95.529   5.3098   92.559   7.6619   98.273   7.3653   84.132   3.4872   86.698   3.2530 -2.565857 4.768967 
1 1 1   -5  -10   11 o   92.291   2.3145  111.303   5.5783  111.777   8.0917  110.873   7.7007   92.449   3.3515   92.081   3.2023 0.3680038 4.635451 
1 1 1   -5  -10   12 o   33.846   2.5214   15.056   2.2126   15.325   3.3517   14.848   2.9457   34.003   3.8418   33.517   3.4130 0.4861946 5.138875 
1 1 1   -5  -10   13 o   86.843   2.3073   98.577   5.2327  114.559   7.7921   85.450   7.0619   93.576   3.1886   80.810   3.3463 12.76622 4.622209 
1 1 1   -5  -10   14 f   35.456   2.5391   16.522   2.3355   9.9453   2.9549   27.469   3.8124   27.216   4.3004   45.703   3.2146 -18.48746 5.369077 
1 1 1   -5  -10   15 o  152.995   2.5954  306.129   10.370  295.368   14.126  318.706   15.271  150.171   3.6020  155.972   3.7492 -5.800323 5.199151 
1 1 1   -5  -10   16 o  169.739   2.7140  376.912   12.030  383.841   17.067  370.070   16.961  171.135   3.8188  168.030   3.8651 3.105377 5.433443 
1 1 1   -5  -10   17 o   36.335   2.1055   17.318   1.9894   25.720   2.7853   8.5683   2.8423   44.280   2.4178   25.174   4.4879 19.10627 5.097775 
1 1 1   -5   -9    1 o  196.850   3.2078  506.279   16.490  518.503   24.023  495.386   22.677  199.149   4.6190  194.667   4.4607 4.481979 6.421331 
1 1 1   -5   -9    2 o  188.955   3.1248  466.467   15.420  476.544   22.477  457.509   21.193  190.928   4.5080  187.084   4.3376 3.844131 6.255953 
1 1 1   -5   -9    4 o  248.591   3.6237  807.534   23.525  809.518   33.592  805.625   32.955  248.800   5.1701  248.207   5.0842 0.5927429 7.251096 
1 1 1   -5   -9    6 o  268.822   3.8009  944.442   26.684  968.690   38.952  923.001   36.628  272.121   5.4811  265.644   5.2798 6.477386 7.610442 
1 1 1   -5   -9    7 o  548.225   9.7366  3948.51  139.400   0.0000   0.0000  3948.51  139.400  ?   ?   548.225   9.7366 0.000000 9.736627 
1 1 1   -5   -9    8 o  262.842   3.7183  902.972   25.523  909.142   36.581  897.119   35.629  263.606   5.3139  261.867   5.2098 1.738892 7.441746 
1 1 1   -5   -9    9 o  164.842   2.7895  355.026   12.008  357.839   17.331  352.428   16.654  165.440   4.0113  164.191   3.8840 1.249420 5.583555 
1 1 1   -5   -9   10 o  300.781   5.8104  1184.92   45.641  1184.92   45.641   0.0000   0.0000  300.781   5.8104  ?   ?  0.000000 5.810427 
1 1 1   -5   -9   11 o  126.190   2.4337  208.062   8.0201  215.005   11.743  201.993   10.980  128.234   3.5066  124.299   3.3824 3.935356 4.872040 
1 1 1   -5   -9   12 o   72.370   3.1510   68.476   5.9552   68.476   5.9552   0.0000   0.0000   72.370   3.1510  ?   ?  0.000000 3.150988 
1 1 1   -5   -9   13 o  335.156   4.4229  1471.21   38.712  1549.15   57.887  1408.15   52.069  343.333   6.4562  327.451   6.0889 15.88193 8.874473 
1 1 1   -5   -9   14 o  245.760   3.4667  790.412   22.250  885.568   34.947  725.550   28.853  259.784   5.1511  235.242   4.6966 24.54193 6.970811 
1 1 1   -5   -9   15 o  107.269   2.2110  150.408   6.1939  137.840   8.2449  166.691   9.3844  102.639   3.0759  112.863   3.1839 -10.22369 4.427044 
1 1 1   -5   -9   16 o  137.897   2.3850  248.633   8.5889  281.789   13.039  223.221   11.415  146.702   3.4034  130.575   3.3476 16.12697 4.773847 
1 1 1   -5   -8    1 o  334.233   4.5191  1460.19   39.445  1468.26   56.357  1452.44   55.229  334.978   6.4422  333.178   6.3474 1.799561 9.043880 
1 1 1   -5   -8    2 o  122.521   3.8079  196.156   12.184  196.156   12.184   0.0000   0.0000  122.521   3.8079  ?   ?  0.000000 3.807855 
1 1 1   -5   -8    4 o  321.796   8.7839  1357.41   73.818  1357.41   73.818   0.0000   0.0000  321.796   8.7839  ?   ?  0.000000 8.783918 
1 1 1   -5   -8    5 o   92.054   2.4138  110.683   5.8028  109.450   8.3863  111.815   8.0377   91.525   3.5086   92.511   3.3269 -0.9863663 4.835176 
1 1 1   -5   -8    6 o  316.543   4.2757  1309.64   35.345  1330.32   51.041  1290.58   48.993  318.870   6.1293  314.088   5.9730 4.782288 8.558313 
1 1 1   -5   -8    7 o  374.540   6.9516  1836.61   67.995  1836.61   67.995   0.0000   0.0000  374.540   6.9516  ?   ?  0.000000 6.951603 
1 1 1   -5   -8    8 o  291.091   3.9894  1107.45   30.327  1111.59   43.213  1103.44   42.571  291.495   5.6766  290.431   5.6128 1.064331 7.982933 
1 1 1   -5   -8    9 o   56.157   2.3789   41.194   3.4888   45.205   5.3600   38.245   4.5955   58.710   3.5120   54.002   3.2741 4.708179 4.801388 
1 1 1   -5   -8   10 o  584.035   7.2607  4470.73  110.741  4442.52  155.568  4499.70  157.677  581.105   10.251  584.802   10.324 -3.696777 14.54916 
1 1 1   -5   -8   11 o  118.259   3.3890  182.792   10.466  182.792   10.466   0.0000   0.0000  118.259   3.3890  ?   ?  0.000000 3.388988 
1 1 1   -5   -8   12 o   38.351   2.2850   19.284   2.2781   20.426   3.4577   18.409   3.0283   39.382   3.3952   37.398   3.1295 1.984058 4.617507 
1 1 1   -5   -8   13 o  175.479   2.7622  402.474   12.658  404.200   17.948  400.766   17.856  175.768   3.9100  175.020   3.9066 0.7480927 5.527179 
1 1 1   -5   -8   14 o   69.489   2.0310   63.092   3.6857   57.258   4.9567   70.307   5.5120   66.177   2.8681   73.331   2.8783 -7.154099 4.063309 
1 1 1   -5   -8   15 o  239.155   3.8537  748.946   24.069  724.301   28.413  811.566   45.290  235.040   4.6289  248.153   6.9887 -13.11208 8.382625 
1 1 1   -5   -7    3 o  386.617   5.0525  1954.13   51.013  1934.19   71.453  1974.86   72.855  384.410   7.1176  388.422   7.1823 -4.011780 10.11162 
1 1 1   -5   -7    4 f   97.530   3.4574  124.276   8.8062  124.276   8.8062   0.0000   0.0000   97.530   3.4574  ?   ?  0.000000 3.457449 
1 1 1   -5   -7    5 o  526.581   6.6171  3628.22   90.997  3659.89  130.225  3598.00  127.207  528.309   9.4387  523.855   9.2983 4.453735 13.24942 
1 1 1   -5   -7    6 o  327.962   4.3892  1405.77   37.593  1426.69   54.182  1386.34   52.202  330.233   6.2826  325.544   6.1402 4.689087 8.784802 
1 1 1   -5   -7    7 o  151.436   2.6664  299.556   10.545  295.455   14.931  303.638   14.895  150.368   3.8023  152.439   3.7416 -2.069946 5.334497 
1 1 1   -5   -7    8 o  326.746   6.1233  1396.81   52.250   0.0000   0.0000  1396.81   52.250  ?   ?   326.746   6.1233 0.000000 6.123278 
1 1 1   -5   -7    9 o  105.210   2.2953  144.580   6.3065  151.587   9.3010  138.617   8.5799  107.713   3.3065  103.004   3.1896 4.709023 4.594184 
1 1 1   -5   -7   10 o   55.579   2.1747   40.347   3.1565   40.898   4.6760   39.885   4.2784   55.855   3.2193   55.172   2.9804 0.6821213 4.387122 
1 1 1   -5   -7   11 o  276.466   3.7617  999.031   27.159  987.740   38.078  1010.72   38.748  274.764   5.3067  277.940   5.3384 -3.175201 7.527210 
1 1 1   -5   -7   12 o  251.442   4.9488  827.247   32.496  827.247   32.496   0.0000   0.0000  251.442   4.9488  ?   ?  0.000000 4.948820 
1 1 1   -5   -7   13 o  164.428   2.6237  353.296   11.266  350.357   15.802  356.334   16.068  163.684   3.6966  165.072   3.7272 -1.388458 5.249461 
1 1 1   -5   -7   14 o  158.370   2.9028  327.873   12.005  349.159   15.383  294.708   19.202  163.380   3.6054  149.990   4.9021 13.39040 6.085155 
1 1 1   -5   -6    1 o  441.865   5.6764  2553.98   65.502  2561.82   92.997  2546.27   92.275  442.143   8.0540  440.807   8.0157 1.336121 11.36305 
1 1 1   -5   -6    2 o   38.722   2.7410   19.685   2.7539   18.206   3.9094   21.142   3.8800   37.097   4.1041   40.047   3.7537 -2.950222 5.561852 
1 1 1   -5   -6    3 o  292.028   4.0251  1114.55   30.697  1126.67   43.974  1103.03   42.871  293.476   5.7376  290.389   5.6532 3.086609 8.054729 
1 1 1   -5   -6    4 f  464.891   5.9053  2827.25   71.695  2847.36  102.339  2807.87  100.471  466.101   8.4075  462.878   8.3115 3.223694 11.82232 
1 1 1   -5   -6    5 o  114.495   2.4233  171.225   7.2457  158.090   9.9011  186.370   10.632  110.000   3.4467  119.434   3.4087 -9.434753 4.847529 
1 1 1   -5   -6    6 o  611.894   7.5946  4902.40  121.359  4920.66  172.490  4884.51  170.779  612.178   10.789  609.946   10.721 2.231750 15.21036 
1 1 1   -5   -6    7 o  432.391   5.5174  2444.79   62.303  2413.23   86.841  2478.28   89.436  429.291   7.7460  435.018   7.8725 -5.726898 11.04429 
1 1 1   -5   -6    9 o  550.325   6.8590  3964.17   98.576  3894.89  136.421  4039.86  142.599  544.868   9.5873  554.847   9.8413 -9.978210 13.73921 
1 1 1   -5   -6   10 o   54.509   3.1089   38.945   4.4073   38.945   4.4073   0.0000   0.0000   54.509   3.1089  ?   ?  0.000000 3.108886 
1 1 1   -5   -6   11 o  186.513   4.0419  454.697   19.688  454.697   19.688   0.0000   0.0000  186.513   4.0419  ?   ?  0.000000 4.041923 
1 1 1   -5   -6   13 o   68.691   2.6901   61.652   4.8257   61.652   4.8257   0.0000   0.0000   68.691   2.6901  ?   ?  0.000000 2.690099 
1 1 1   -5   -5    1 f  368.640   4.8540  1777.58   46.730  1811.21   67.490  1746.62   64.767  371.769   6.9514  365.109   6.7926 6.660034 9.719163 
1 1 1   -5   -5    2 o  202.706   3.1453  536.929   16.650  527.650   23.204  546.777   23.905  200.874   4.4234  204.478   4.4766 -3.604660 6.293363 
1 1 1   -5   -5    3 o  272.456   3.8108  970.321   27.115  971.841   38.407  968.810   38.285  272.525   5.3964  272.101   5.3878 0.4243164 7.625574 
1 1 1   -5   -5    4 f  403.020   5.2104  2124.78   54.839  2130.91   77.836  2118.74   77.275  403.227   7.3916  402.080   7.3593 1.147247 10.43042 
1 1 1   -5   -5    5 o  231.676   3.3709  701.339   20.395  692.555   28.492  710.569   29.206  230.143   4.7406  233.113   4.7975 -2.970032 6.744543 
1 1 1   -5   -5    6 o  290.853   3.9631  1105.55   30.103  1063.52   40.814  1155.71   44.578  285.158   5.4805  297.237   5.7428 -12.07901 7.938271 
1 1 1   -5   -5    7 o  233.525   3.3616  712.477   20.501  709.919   28.885  715.072   29.101  233.041   4.7462  233.884   4.7644 -0.8432617 6.725049 
1 1 1   -5   -5    8 f  319.494   4.2424  1334.01   35.397  1324.58   49.669  1343.74   50.459  318.229   5.9766  320.518   6.0283 -2.288727 8.488781 
1 1 1   -5   -5   10 o  233.136   3.3103  710.119   20.155  707.466   28.383  712.818   28.625  232.635   4.6718  233.512   4.6940 -0.8769989 6.622636 
1 1 1   -5   -5   11 o  203.797   4.2382  542.879   22.557  542.879   22.557   0.0000   0.0000  203.797   4.2382  ?   ?  0.000000 4.238249 
1 1 1   -5   -5   12 o  302.194   5.6584  1194.94   44.655  1194.94   44.655   0.0000   0.0000  302.194   5.6584  ?   ?  0.000000 5.658376 
1 1 1   -5   -5   13 o  296.535   4.5510  1150.09   35.243  1174.87   44.219  1106.94   58.356  299.578   5.6520  290.475   7.6927 9.103302 9.545825 
1 1 1   -5   -5   29 o   64.806   2.3116   55.351   3.9122   55.624   4.9245   54.883   6.4413   64.791   2.9104   63.889   3.8789 0.9011841 4.849376 
1 1 1   -5   -5   30 f   71.815   2.9833   68.635   5.5951   68.635   5.5951   0.0000   0.0000   71.815   2.9833  ?   ?  0.000000 2.983334 
1 1 1   -5   -4    1 o  333.465   4.4761  1454.78   38.980  1433.73   54.267  1477.21   56.027  330.738   6.2829  335.694   6.3909 -4.955780 8.962014 
1 1 1   -5   -4    2 o  244.001   3.5327  778.332   22.511  790.278   32.310  767.063   31.381  245.715   5.0351  242.088   4.9637 3.627777 7.070379 
1 1 1   -5   -4    3 o  257.405   3.6600  866.237   24.603  847.987   34.033  886.216   35.609  254.528   5.1200  260.187   5.2405 -5.659058 7.326505 
1 1 1   -5   -4    4 o  242.989   3.5012  771.797   22.218  778.220   31.667  765.571   31.180  243.866   4.9724  241.880   4.9361 1.986313 7.006373 
1 1 1   -5   -4    5 o  105.475   2.3272  145.326   6.4103  151.387   9.2417  139.705   8.8991  107.630   3.2879  103.394   3.2958 4.236069 4.655410 
1 1 1   -5   -4    6 o  187.376   2.9302  458.707   14.338  453.154   20.038  464.535   20.526  186.187   4.1211  188.508   4.1694 -2.321106 5.862379 
1 1 1   -5   -4    7 o  281.506   3.8428  1035.61   28.251  1030.79   39.714  1040.55   40.195  280.737   5.4169  282.059   5.4568 -1.322205 7.688940 
1 1 1   -5   -4    8 o  243.244   3.4378  773.035   21.838  788.034   31.432  759.038   30.363  245.519   4.9022  240.964   4.8250 4.554810 6.878388 
1 1 1   -5   -4    9 o  360.960   5.4466  1703.69   51.343  1606.64   58.428  2032.64  107.565  350.435   6.3844  393.527   10.467 -43.09171 12.26003 
1 1 1   -5   -4   11 o   89.348   2.9418  104.290   6.8642  104.290   6.8642   0.0000   0.0000   89.348   2.9418  ?   ?  0.000000 2.941778 
1 1 1   -5   -4   12 o  323.291   4.2313  1366.25   35.724  1347.05   49.706  1386.77   51.379  320.841   5.9323  325.523   6.0438 -4.681824 8.468725 
1 1 1   -5   -4   13 o  137.758   2.3485  247.899   8.4488  244.806   11.874  251.070   12.025  136.868   3.3219  138.608   3.3219 -1.740005 4.697879 
1 1 1   -5   -4   14 o  175.012   3.0902  400.308   14.124  423.409   18.127  364.617   22.532  179.945   3.8574  166.891   5.1698 13.05406 6.450286 
1 1 1   -5   -4   18 o   71.903   2.6614   67.622   4.9975   59.157   6.8513   77.247   7.3056   67.073   3.9285   76.794   3.6428 -9.721619 5.357535 
1 1 1   -5   -4   19 o  180.260   3.1727  425.418   14.936  432.211   18.574  412.989   25.125  181.568   3.9171  177.155   5.4307 4.412323 6.695978 
1 1 1   -5   -4   20 o   34.120   2.0518   15.275   1.8197   7.3175   2.5717   23.254   2.5752   23.230   4.4004   42.101   2.3516 -18.87104 4.989324 
1 1 1   -5   -4   21 o  132.548   2.3634  229.813   8.1809  236.157   11.925  224.173   11.244  134.238   3.4018  130.803   3.2915 3.435150 4.733524 
1 1 1   -5   -4   22 o   30.696   2.3590   12.400   1.8766   14.866   3.0153   10.840   2.3975   33.490   3.4993   28.576   3.2716 4.914700 4.790467 
1 1 1   -5   -4   23 o   85.530   2.1463   95.704   4.7940   97.592   7.0776   94.103   6.5166   86.277   3.1412   84.741   2.9446 1.535370 4.305609 
1 1 1   -5   -4   24 o   88.662   2.2068  102.888   5.1098  100.609   7.4507  104.913   7.0210   87.552   3.2586   89.440   3.0059 -1.887184 4.433301 
1 1 1   -5   -4   25 o  191.984   2.9835  483.905   14.959  513.377   22.622  461.006   19.940  197.120   4.3945  186.944   4.0844 10.17581 5.999474 
1 1 1   -5   -4   26 f   34.513   2.6243   15.733   2.3476   13.130   3.7274   17.444   3.0223   31.082   4.7423   36.252   3.2261 -5.170355 5.735545 
1 1 1   -5   -4   27 o   30.089   2.8441   12.029   2.2084   16.868   3.8736   9.6990   2.6880   35.348   4.2836   26.751   3.9679 8.597519 5.838979 
1 1 1   -5   -4   28 o   33.504   2.7248   14.901   2.3635   18.798   3.8677   12.578   2.9858   37.329   4.0315   30.509   3.8320 6.819761 5.562125 
1 1 1   -5   -4   29 o   46.104   2.4664   28.129   2.9589   26.012   4.3921   29.888   4.0038   43.903   3.8704   47.297   3.2614 -3.394154 5.061267 
1 1 1   -5   -4   30 o   34.787   2.6639   16.134   2.4017   12.936   3.4156   19.262   3.3777   30.565   4.4064   37.773   3.4626 -7.208584 5.604105 
1 1 1   -5   -3    1 o  187.943   3.0400  461.681   14.921  466.881   21.235  456.609   20.971  188.905   4.3044  186.816   4.2984 2.089188 6.083063 
1 1 1   -5   -3    2 o  102.327   2.4064  136.807   6.4306  132.441   8.9317  141.507   9.2661  100.650   3.3980  104.037   3.4105 -3.387177 4.814338 
1 1 1   -5   -3    3 o  254.378   3.6221  846.095   24.062  841.732   33.855  850.549   34.206  253.548   5.1130  254.869   5.1391 -1.320984 7.249353 
1 1 1   -5   -3    4 o  116.188   2.4243  176.378   7.3560  179.617   10.476  173.227   10.331  117.216   3.4224  115.111   3.4366 2.104500 4.850070 
1 1 1   -5   -3    5 o   76.652   3.1393   76.789   6.2842   76.789   6.2842   0.0000   0.0000   76.652   3.1393  ?   ?  0.000000 3.139313 
1 1 1   -5   -3    6 o   28.264   2.7395   10.536   1.9967   9.0208   2.7656   12.185   2.8858   25.932   4.2295   30.304   3.7249 -4.372149 5.635913 
1 1 1   -5   -3    7 o  259.649   3.6154  881.044   24.515  864.725   34.005  898.704   35.374  257.131   5.0640  262.125   5.1676 -4.994385 7.235199 
1 1 1   -5   -3    8 o  190.516   2.9302  474.157   14.579  467.481   20.372  481.165   20.872  189.128   4.1247  191.874   4.1654 -2.746506 5.862077 
1 1 1   -5   -3    9 o  337.051   4.4394  1484.79   39.076  1425.61   52.706  1557.02   58.231  330.128   6.1134  344.972   6.4637 -14.84399 8.896758 
1 1 1   -5   -3   10 o  381.939   4.9164  1907.06   49.039  1932.52   70.448  1883.12   68.304  384.246   7.0205  379.320   6.8952 4.926178 9.840271 
1 1 1   -5   -3   11 o  106.622   2.2160  148.481   6.1703  156.669   8.9584  141.091   8.5110  109.508   3.1325  103.921   3.1360 5.586807 4.432524 
1 1 1   -5   -3   12 o  462.831   5.8250  2802.74   70.407  2811.52  100.033  2794.11   99.114  463.083   8.2716  461.659   8.2209 1.424011 11.66202 
1 1 1   -5   -3   13 o  164.216   2.6289  352.296   11.274  365.599   16.527  340.717   15.419  167.244   3.7840  161.458   3.6568 5.786041 5.262242 
1 1 1   -5   -3   14 o  212.953   3.0858  592.661   17.161  651.986   26.650  550.637   22.430  223.242   4.5712  205.190   4.1859 18.05219 6.198162 
1 1 1   -5   -3   15 o   43.241   2.0992   24.428   2.3705   22.699   3.7051   25.626   3.0844   41.521   3.4481   44.200   2.6849 -2.678528 4.370129 
1 1 1   -5   -3   16 o  139.448   2.4317  254.151   8.8556  237.572   12.170  272.810   12.910  134.758   3.4581  144.410   3.4233 -9.651474 4.865954 
1 1 1   -5   -3   17 o  123.129   2.3107  198.174   7.4301  204.275   10.899  192.878   10.156  124.936   3.3405  121.412   3.2029 3.524437 4.627955 
1 1 1   -5   -3   18 o  167.472   2.7021  366.856   11.818  336.978   15.819  404.596   17.778  160.376   3.7769  175.716   3.8742 -15.33997 5.410631 
1 1 1   -5   -3   19 o   10.116   3.6472   1.1148   1.2324   0.0462   2.1283   1.6539   1.5116   10.526   4.4631   11.792   4.0567 -1.265767 6.031230 
1 1 1   -5   -3   20 o  138.518   2.4813  250.992   8.9760  245.823   12.718  256.122   12.670  136.956   3.5558  139.807   3.4703 -2.851685 4.968567 
1 1 1   -5   -3   21 o   92.145   2.2347  111.044   5.3775   98.681   7.5023  124.107   7.7119   86.783   3.3103   97.350   3.0334 -10.56710 4.489930 
1 1 1   -5   -3   22 o  113.918   2.3715  169.784   7.0552  165.883   10.151  173.429   9.8130  112.478   3.4558  115.033   3.2665 -2.555321 4.755238 
1 1 1   -5   -3   23 o   67.290   2.3031   59.255   4.0473   58.112   6.1305   60.138   5.3885   66.446   3.5457   67.734   3.0463 -1.288689 4.674590 
1 1 1   -5   -3   24 o   28.784   3.0694   10.990   2.2717   9.5871   3.7074   11.833   2.8745   26.418   5.5502   29.766   3.7833 -3.347929 6.717006 
1 1 1   -5   -3   25 o   23.680   3.7592   7.5634   2.2471   8.4461   3.8251   7.0982   2.7768   24.679   5.9945   22.734   4.8262 1.945208 7.695843 
1 1 1   -5   -3   26 o   94.043   2.4663  116.082   6.0570  107.826   8.9075  123.182   8.2607   90.324   3.7762   96.687   3.2716 -6.362717 4.996328 
1 1 1   -5   -3   27 o   33.500   3.1289   14.936   2.7056   14.215   4.4734   15.353   3.3975   32.041   5.5470   33.788   3.9234 -1.747513 6.794254 
1 1 1   -5   -3   28 o   88.496   3.3405  103.839   7.7201   0.0000   0.0000  103.839   7.7201  ?   ?    88.496   3.3405 0.000000 3.340453 
1 1 1   -5   -3   29 o   16.341   4.6786   3.7161   2.0983   6.0106   3.6859   2.6160   2.5522   20.596   6.2815   14.716   5.2547 5.880419 8.189530 
1 1 1   -5   -3   30 o   28.029   3.3463   10.648   2.4010   7.1713   3.3869   14.161   3.4042   22.220   5.7814   32.089   4.1602 -9.868959 7.122600 
1 1 1   -5   -2    1 o   52.809   3.4105   36.611   4.6783   36.611   4.6783   0.0000   0.0000   52.809   3.4105  ?   ?  0.000000 3.410456 
1 1 1   -5   -2    2 o  248.381   3.5773  806.667   23.204  795.470   32.363  818.515   33.289  246.488   5.0275  250.023   5.0983 -3.535400 7.160242 
1 1 1   -5   -2    3 o   62.083   2.3018   50.357   3.7319   52.570   5.3567   48.271   5.2021   63.331   3.2498   60.676   3.2954 2.655552 4.628231 
1 1 1   -5   -2    4 o  226.178   3.3310  668.770   19.675  667.019   27.783  670.531   27.867  225.748   4.7126  226.342   4.7145 -0.5934143 6.665991 
1 1 1   -5   -2    5 o  226.242   3.3143  669.099   19.582  661.651   27.423  676.849   27.972  224.857   4.6700  227.421   4.7098 -2.563568 6.632524 
1 1 1   -5   -2    6 o  133.479   2.4873  232.770   8.6703  235.209   12.334  230.387   12.191  134.140   3.5208  132.758   3.5163 1.381683 4.975962 
1 1 1   -5   -2    7 o  204.392   3.0753  545.858   16.415  549.819   23.351  541.988   23.081  205.063   4.3603  203.599   4.3409 1.464371 6.152703 
1 1 1   -5   -2    8 o  211.997   4.4458  587.498   24.613   0.0000   0.0000  587.498   24.613  ?   ?   211.997   4.4458 0.000000 4.445750 
1 1 1   -5   -2    9 o  116.734   2.3329  177.982   7.1119  184.945   10.272  171.571   9.8564  118.980   3.3058  114.598   3.2934 4.382355 4.666402 
1 1 1   -5   -2   10 o  108.766   3.2239  154.551   9.1575   0.0000   0.0000  154.551   9.1575  ?   ?   108.766   3.2239 0.000000 3.223948 
1 1 1   -5   -2   11 o  161.312   2.6533  339.905   11.177  342.936   15.946  336.977   15.672  161.999   3.7692  160.587   3.7370 1.412735 5.307747 
1 1 1   -5   -2   12 o  201.231   3.0128  529.037   15.833  527.304   22.435  530.756   22.347  200.848   4.2773  201.505   4.2467 -0.6579132 6.027402 
1 1 1   -5   -2   13 o  205.474   3.0497  551.645   16.365  565.540   23.841  539.266   22.503  207.974   4.3896  203.094   4.2428 4.879562 6.104972 
1 1 1   -5   -2   14 o  157.350   2.6256  323.494   10.789  293.915   14.480  360.406   16.176  149.939   3.6981  166.033   3.7306 -16.09435 5.252940 
1 1 1   -5   -2   15 o  306.414   4.0952  1228.45   32.770  1211.35   46.014  1246.04   46.680  303.968   5.7965  308.290   5.7980 -4.322021 8.198577 
1 1 1   -5   -2   16 f  133.954   2.4443  234.523   8.5509  232.240   12.362  236.617   11.840  133.231   3.5531  134.494   3.3710 -1.262939 4.897732 
1 1 1   -5   -2   17 o   99.276   2.2481  128.823   5.8285  127.457   8.5973  129.985   7.9286   98.688   3.3358   99.680   3.0458 -0.9925308 4.517126 
1 1 1   -5   -2   18 o   62.891   2.1799   51.705   3.5803   63.961   5.8557   44.388   4.5246   69.903   3.2077   58.166   2.9887 11.73644 4.384206 
1 1 1   -5   -2   19 o   73.385   2.2122   70.411   4.2396   68.920   6.3403   71.616   5.7017   72.543   3.3467   73.973   2.9515 -1.429588 4.462276 
1 1 1   -5   -2   20 o   92.450   2.3085  111.780   5.5736  102.895   8.0199  120.080   7.7515   88.613   3.4656   95.761   3.0996 -7.148170 4.649477 
1 1 1   -5   -2   21 o  108.146   2.3903  152.996   6.7509  154.468   9.9940  151.761   9.1554  108.549   3.5255  107.624   3.2574 0.9241409 4.800001 
1 1 1   -5   -2   22 o   79.439   2.3570   82.563   4.8898   83.244   7.3548   82.023   6.5462   79.668   3.5350   79.116   3.1683 0.5521011 4.747061 
1 1 1   -5   -2   23 o  194.617   3.1271  496.610   15.893  447.162   21.015  562.683   24.292  184.315   4.3660  206.705   4.5001 -22.39050 6.269975 
1 1 1   -5   -2   24 o   31.703   3.2412   13.328   2.6457   10.478   4.2980   15.067   3.3572   27.546   6.1323   33.622   3.8957 -6.075775 7.265078 
1 1 1   -5   -2   25 f  116.295   2.6134  177.365   7.9370  165.470   11.325  188.848   11.127  112.039   3.8704  119.781   3.5572 -7.740997 5.256757 
1 1 1   -5   -2   26 o   67.614   2.6213   60.057   4.6286   48.867   6.7999   69.718   6.3181   60.530   4.3303   72.716   3.3271 -12.18618 5.460864 
1 1 1   -5   -2   27 o   39.895   3.0058   21.111   3.1086   25.716   5.2735   18.658   3.8483   43.599   4.7062   37.257   4.0188 6.342171 6.188624 
1 1 1   -5   -2   28 o   92.799   3.4815  114.388   8.4373   0.0000   0.0000  114.388   8.4373  ?   ?    92.799   3.4815 0.000000 3.481479 
1 1 1   -5   -2   29 o   36.345   3.2421   17.712   3.0449   10.310   4.4161   24.419   4.2041   26.618   6.4259   42.519   3.8271 -15.90060 7.479219 
1 1 1   -5   -1    1 o  138.359   2.6361  250.144   9.5251  243.030   13.212  257.842   13.744  136.331   3.7111  140.422   3.7479 -4.091156 5.274358 
1 1 1   -5   -1    2 o  136.827   2.6029  244.630   9.3008  244.734   13.154  244.527   13.153  136.808   3.6817  136.750   3.6830 0.5798340E-01 5.207609 
1 1 1   -5   -1    3 o  159.593   2.7423  332.844   11.429  328.216   16.002  337.663   16.330  158.417   3.8679  160.679   3.8917 -2.262207 5.486896 
1 1 1   -5   -1    4 o  255.367   3.6263  852.736   24.184  860.441   34.530  845.318   33.882  256.330   5.1582  254.075   5.1064 2.255356 7.258261 
1 1 1   -5   -1    5 o  235.249   3.4091  723.518   20.944  713.727   29.190  733.908   30.068  233.514   4.7866  236.784   4.8625 -3.269424 6.823199 
1 1 1   -5   -1    6 o  152.351   2.6449  303.272   10.523  293.987   14.542  313.479   15.248  149.954   3.7134  154.842   3.7707 -4.888260 5.292212 
1 1 1   -5   -1    7 f  414.802   5.3193  2251.39   57.622  2177.85   78.319  2338.18   85.078  407.584   7.3580  422.237   7.7156 -14.65314 10.66160 
1 1 1   -5   -1    8 o  123.332   3.4109  198.750   10.986  198.750   10.986   0.0000   0.0000  123.332   3.4109  ?   ?  0.000000 3.410883 
1 1 1   -5   -1    9 o  419.248   5.3559  2298.38   58.641  2280.63   82.259  2316.72   83.619  417.335   7.5475  420.614   7.6125 -3.278412 10.71984 
1 1 1   -5   -1   10 o  212.245   4.4488  588.783   24.659  588.783   24.659   0.0000   0.0000  212.245   4.4488  ?   ?  0.000000 4.448784 
1 1 1   -5   -1   11 o  131.067   2.4598  224.384   8.4195  224.186   11.982  224.578   11.833  130.988   3.5027  131.104   3.4562 -0.1155701 4.920800 
1 1 1   -5   -1   12 o   40.250   3.9280   21.375   4.0763   21.375   4.0763   0.0000   0.0000   40.250   3.9280  ?   ?  0.000000 3.928033 
1 1 1   -5   -1   13 o  142.820   2.5650  266.468   9.5669  271.505   13.908  261.944   13.181  144.128   3.6950  141.572   3.5651 2.555786 5.134499 
1 1 1   -5   -1   14 o  152.768   2.6214  304.931   10.458  293.021   14.759  316.942   14.822  149.705   3.7752  155.703   3.6451 -5.997513 5.247718 
1 1 1   -5   -1   15 o   64.455   2.2151   54.280   3.7286   70.220   6.2758   45.584   4.6354   73.284   3.2792   58.974   3.0199 14.30977 4.457872 
1 1 1   -5   -1   16 o  237.740   3.4236  739.424   21.256  826.237   33.810  682.683   27.334  251.008   5.1578  228.265   4.5852 22.74271 6.901223 
1 1 1   -5   -1   17 o  143.519   2.5814  269.328   9.6751  286.495   14.743  256.342   12.822  147.902   3.8170  139.935   3.5087 7.967026 5.184652 
1 1 1   -5   -1   18 o  115.163   2.4304  173.425   7.3095  185.005   11.276  165.032   9.5996  118.841   3.6332  112.277   3.2739 6.564629 4.890699 
1 1 1   -5   -1   19 o   78.028   2.3419   79.619   4.7721   71.197   7.0858   86.610   6.4558   73.706   3.6812   81.340   3.0391 -7.634918 4.773652 
1 1 1   -5   -1   20 o  117.882   2.5049  181.793   7.7113  173.443   11.137  189.483   10.688  115.013   3.7079  120.253   3.4032 -5.239845 5.032945 
1 1 1   -5   -1   21 f   66.206   2.4568   57.349   4.2478   64.077   6.8299   53.104   5.4247   69.790   3.7612   63.576   3.2784 6.213966 4.989493 
1 1 1   -5   -1   22 o   82.907   2.4734   89.952   5.3551   94.150   8.2786   86.931   7.0222   84.698   3.7427   81.432   3.3020 3.266113 4.991154 
1 1 1   -5   -1   23 o  132.361   2.7008  229.491   9.3357  233.665   13.921  226.080   12.585  133.307   3.9987  131.197   3.6732 2.110382 5.429733 
1 1 1   -5   -1   24 o   69.215   3.4290   62.939   6.1981   0.0000   0.0000   62.939   6.1981  ?   ?    69.215   3.4290 0.000000 3.429010 
1 1 1   -5   -1   25 o   81.707   2.6831   87.590   5.7251   83.942   8.6158   90.475   7.6610   79.617   4.1582   82.895   3.5389 -3.278442 5.460246 
1 1 1   -5   -1   28 o   75.681   3.6252   76.252   7.1650   0.0000   0.0000   76.252   7.1650  ?   ?    75.681   3.6252 0.000000 3.625226 
1 1 1   -5   -1   29 o   37.673   3.2619   19.042   3.1775   15.229   4.6819   22.299   4.3265   32.765   5.6772   40.469   4.1525 -7.704067 7.033787 
1 1 1   -5   -1   30 o   24.834   4.1038   8.5655   2.5686   8.8668   3.6775   8.2784   3.5891   24.651   5.8078   23.806   5.8215 0.8454094 8.223186 
1 1 1   -5    0    1 o   95.585   3.4125  119.441   8.5184  119.441   8.5184   0.0000   0.0000   95.585   3.4125  ?   ?  0.000000 3.412517 
1 1 1   -5    0    2 o  213.116   3.2415  593.698   18.041  596.125   25.568  591.292   25.460  213.436   4.5871  212.569   4.5863 0.8669739 6.486527 
1 1 1   -5    0    3 o  235.270   3.4396  723.677   21.133  715.181   29.520  732.610   30.268  233.742   4.8359  236.565   4.8993 -2.823273 6.884031 
1 1 1   -5    0    4 o   72.584   2.2851   68.833   4.3315   65.178   5.9767   72.877   6.2863   70.610   3.2412   74.665   3.2239 -4.054840 4.571542 
1 1 1   -5    0    5 o  189.229   2.9805  468.002   14.729  469.719   20.869  466.298   20.791  189.488   4.2173  188.796   4.2168 0.6913300 5.963816 
1 1 1   -5    0    6 o  113.874   2.3973  169.411   7.1291  167.511   10.060  171.328   10.104  113.203   3.4029  114.487   3.3794 -1.283577 4.795883 
1 1 1   -5    0    7 o   49.323   3.2984   31.934   4.2241   31.934   4.2241   0.0000   0.0000   49.323   3.2984  ?   ?  0.000000 3.298378 
1 1 1   -5    0    8 o  127.417   2.4574  212.067   8.1769  218.644   11.779  205.950   11.360  129.356   3.4870  125.545   3.4648 3.810585 4.915656 
1 1 1   -5    0    9 o  290.506   3.9590  1102.83   30.035  1084.74   41.802  1122.14   43.184  288.005   5.5578  292.921   5.6452 -4.915985 7.921931 
1 1 1   -5    0   10 o   60.939   3.3354   48.662   5.2880   48.662   5.2880   0.0000   0.0000   60.939   3.3354  ?   ?  0.000000 3.335443 
1 1 1   -5    0   11 o  266.259   5.2303  927.070   36.368   0.0000   0.0000  927.070   36.368  ?   ?   266.259   5.2303 0.000000 5.230265 
1 1 1   -5    0   12 o  150.774   2.6762  296.966   10.538  292.812   15.009  301.004   14.798  149.681   3.8398  151.764   3.7336 -2.083160 5.355692 
1 1 1   -5    0   13 o  116.909   2.4899  178.550   7.6020  194.995   11.593  166.144   10.069  122.144   3.6343  112.752   3.4196 9.391556 4.990170 
1 1 1   -5    0   14 o  243.491   3.4828  775.058   22.146  754.277   30.942  796.885   31.711  240.063   4.9355  246.752   4.9210 -6.688934 6.969638 
1 1 1   -5    0   15 f   55.751   2.3847   40.616   3.4720   35.890   5.5335   43.684   4.4589   52.211   4.0911   57.731   2.9675 -5.520523 5.053999 
1 1 1   -5    0   16 o  109.883   2.4261  157.820   6.9619  145.438   10.035  169.312   9.6669  105.418   3.6450  113.768   3.2537 -8.350113 4.885934 
1 1 1   -5    0   17 o   68.441   2.4002   61.240   4.2900   53.585   6.5151   67.099   5.7001   63.835   3.9272   71.613   3.0479 -7.777786 4.971162 
1 1 1   -5    0   18 o  118.512   2.5317  183.687   7.8355  170.752   11.251  195.870   10.919  114.152   3.7740  122.299   3.4187 -8.146812 5.092218 
1 1 1   -5    0   19 o  199.171   3.1347  519.419   16.305  525.618   23.928  514.045   22.277  200.043   4.5803  197.895   4.3104 2.148056 6.289603 
1 1 1   -5    0   20 o   71.511   2.4845   66.903   4.6398   69.912   7.4015   64.954   5.9552   72.897   3.9020   70.415   3.2385 2.482002 5.070851 
1 1 1   -5    0   21 o  167.355   2.9226  366.770   12.773  368.151   18.740  365.571   17.456  167.393   4.2869  166.871   4.0057 0.5222626 5.867109 
1 1 1   -5    0   24 o  183.659   3.1681  442.878   15.195  441.049   22.183  444.495   20.857  182.701   4.6492  183.547   4.3512 -0.8463593 6.367753 
1 1 1   -5    0   25 o  126.648   2.8617  210.667   9.4651  192.674   13.434  228.403   13.338  120.692   4.2622  131.550   3.8824 -10.85838 5.765348 
1 1 1   -5    0   26 o   69.183   2.8166   62.989   5.0889   55.822   7.5186   69.049   6.9131   64.597   4.4846   72.146   3.6814 -7.548302 5.802131 
1 1 1   -5    0   27 o   51.048   3.0969   34.556   4.1090   26.770   6.1001   41.022   5.5595   44.191   5.3981   55.408   3.8663 -11.21725 6.639853 
1 1 1   -5    0   28 o   19.726   5.1550   5.4876   2.6851   3.7015   4.3821   6.5613   3.3976   18.131   6.8170   21.474   5.8842 -3.343071 9.005249 
1 1 1   -5    0   29 f   38.427   3.3940   19.876   3.3710   15.807   4.7540   23.990   4.7807   33.345   5.6617   41.822   4.4453 -8.477013 7.198294 
1 1 1   -5    0   30 f   22.122   4.8720   6.9955   2.7385  -0.7271   3.8426   14.967   3.9039   12.907   5.7250   32.698   4.7075 -19.79115 7.411890 
1 1 1   -5    0   31 o   34.859   5.3924   17.567   4.7505   17.567   4.7505   0.0000   0.0000   34.859   5.3924  ?   ?  0.000000 5.392430 
1 1 1   -5    1    1 f  107.573   2.4812  151.197   6.9705  138.982   9.4430  165.822   10.333  103.103   3.5070  112.619   3.5132 -9.516304 4.964048 
1 1 1   -5    1    2 o  213.847   3.2606  597.799   18.210  595.861   25.656  599.766   25.850  213.382   4.6040  214.078   4.6237 -0.6961517 6.524997 
1 1 1   -5    1    3 o   52.857   2.4226   36.505   3.3441   37.412   4.7469   35.612   4.7118   53.383   3.4230   52.073   3.4850 1.310356 4.884891 
1 1 1   -5    1    4 o   58.258   2.3490   44.344   3.5738   52.756   5.3097   37.376   4.8322   63.446   3.2151   53.353   3.4873 10.09323 4.743235 
1 1 1   -5    1    5 o  203.802   3.1295  542.892   16.656  544.483   23.653  541.328   23.459  203.997   4.4399  203.407   4.4162 0.5896454 6.262242 
1 1 1   -5    1    6 o  164.699   2.7881  354.435   11.992  353.424   16.905  355.460   17.014  164.408   3.9373  164.881   3.9513 -0.4721680 5.578114 
1 1 1   -5    1    7 o  313.989   4.2274  1288.91   34.664  1282.57   48.783  1295.37   49.265  313.028   5.9675  314.583   5.9967 -1.554199 8.459991 
1 1 1   -5    1    8 o  379.120   4.9371  1879.29   48.882  1810.35   66.185  1962.03   72.505  371.878   6.8150  387.091   7.1723 -15.21362 9.893707 
1 1 1   -5    1    9 o  260.252   3.6622  884.990   24.890  857.780   34.128  915.909   36.380  256.141   5.1020  264.666   5.2635 -8.525787 7.330394 
1 1 1   -5    1   11 o   79.151   3.5293   81.861   7.2953   81.861   7.2953   0.0000   0.0000   79.151   3.5293  ?   ?  0.000000 3.529347 
1 1 1   -5    1   12 o  161.127   3.8985  339.332   16.404   0.0000   0.0000  339.332   16.404  ?   ?   161.127   3.8985 0.000000 3.898510 
1 1 1   -5    1   13 o   93.014   3.7471  113.094   9.1021  113.094   9.1021   0.0000   0.0000   93.014   3.7471  ?   ?  0.000000 3.747124 
1 1 1   -5    1   14 o  145.042   2.6689  274.901   10.109  277.339   14.931  272.837   13.737  145.620   3.9262  144.450   3.6414 1.170334 5.354900 
1 1 1   -5    1   15 o  121.887   2.5448  194.167   8.1003  230.239   13.313  172.961   10.207  132.649   3.8430  114.997   3.3988 17.65157 5.130344 
1 1 1   -5    1   16 o  344.263   4.5929  1553.59   41.293  1532.24   58.110  1575.38   58.688  341.216   6.5211  345.996   6.4950 -4.780731 9.203843 
1 1 1   -5    1   17 o  229.626   3.4131  690.341   20.467  695.453   29.759  685.753   28.194  230.137   4.9516  228.584   4.7230 1.553024 6.842876 
1 1 1   -5    1   18 o  143.662   2.7464  270.019   10.304  243.861   14.352  297.842   14.802  136.373   4.0300  150.754   3.7598 -14.38066 5.511490 
1 1 1   -5    1   21 o   59.069   2.8737   45.692   4.4330   37.479   6.9258   51.392   5.7697   53.104   5.0550   62.499   3.5496 -9.394863 6.176803 
1 1 1   -5    1   22 o  108.746   2.7627  154.890   7.8459  153.346   12.022  156.036   10.355  107.975   4.2634  109.026   3.6370 -1.050674 5.603956 
1 1 1   -5    1   23 o   40.924   3.4910   22.153   3.6953   15.763   6.0726   25.910   4.6567   33.734   7.1168   44.186   4.0816 -10.45202 8.204182 
1 1 1   -5    1   24 o  128.630   2.9042  217.120   9.7558  212.215   14.566  221.111   13.138  126.764   4.4000  129.555   3.8830 -2.791183 5.868388 
1 1 1   -5    1   25 o   49.561   3.3284   32.494   4.2830   36.009   7.1897   30.561   5.3325   51.661   5.4093   47.844   4.3142 3.817074 6.919005 
1 1 1   -5    1   26 o   89.303   2.8355  105.026   6.6129  107.567   9.9500  103.016   8.8505   89.907   4.2378   88.130   3.8454 1.776146 5.722425 
1 1 1   -5    1   27 o   31.853   4.0072   13.730   3.2596   20.912   5.9390   10.634   3.8994   38.678   6.0803   27.510   5.6176 11.16842 8.278188 
1 1 1   -5    1   28 o   48.323   3.3029   31.206   4.1432   28.306   6.4322   33.262   5.4166   45.067   5.5849   49.543   4.2269 -4.476780 7.004086 
1 1 1   -5    1   29 o   19.586   5.2504   5.4934   2.7403   2.6741   4.0081   7.9680   3.7551   16.386   6.4261   23.347   6.0937 -6.961922 8.855938 
1 1 1   -5    1   30 f   13.084   5.1385   1.5941   2.5661  -1.6186   3.8101   4.2613   3.4716   12.158   5.5202   17.709   6.1445 -5.551080 8.259998 
1 1 1   -5    1   31 o   34.597   3.6553   16.464   3.2526   5.8229   4.5061   28.041   4.7000   19.947   6.9959   45.007   4.0418 -25.06055 8.079477 
1 1 1   -5    2    1 o  159.564   2.8168  332.742   11.738  331.645   16.564  333.847   16.636  159.233   3.9832  159.761   3.9874 -0.5274963 5.636001 
1 1 1   -5    2    2 o  200.375   3.1402  524.836   16.432  543.711   23.921  507.972   22.611  203.829   4.4938  197.026   4.3944 6.803238 6.285320 
1 1 1   -5    2    3 o  191.390   3.0560  478.797   15.275  475.903   21.489  481.754   21.717  190.714   4.3145  191.881   4.3338 -1.167038 6.115294 
1 1 1   -5    2    4 f   80.289   2.3656   84.224   4.9602   96.190   7.3920   74.423   6.6899   85.779   3.2998   75.449   3.3953 10.33001 4.734596 
1 1 1   -5    2    5 o  105.100   3.4166  144.393   9.3777   0.0000   0.0000  144.393   9.3777  ?   ?   105.100   3.4166 0.000000 3.416646 
1 1 1   -5    2    6 o  342.540   4.5478  1534.52   40.682  1514.92   56.712  1555.29   58.393  340.085   6.3854  344.569   6.4891 -4.483887 9.103981 
1 1 1   -5    2    7 o  374.678   4.8977  1835.74   47.923  1782.17   65.529  1897.33   70.266  368.922   6.8015  380.612   7.0691 -11.68991 9.809833 
1 1 1   -5    2    9 f  286.214   3.9412  1070.49   29.459  1091.12   42.605  1051.58   40.778  288.843   5.6481  283.572   5.5063 5.271057 7.888046 
1 1 1   -5    2   10 o   64.014   2.5533   53.527   4.2685   46.666   6.0013   60.551   6.0724   59.632   3.8747   67.989   3.4311 -8.357239 5.175449 
1 1 1   -5    2   11 o  234.439   3.4917  718.189   21.378  664.631   28.139  791.298   32.876  225.458   4.7791  245.981   5.1178 -20.52338 7.002268 
1 1 1   -5    2   12 o  358.730   4.7543  1683.00   44.539  1742.98   65.736  1632.09   60.559  364.750   6.9010  353.011   6.5690 11.73865 9.527590 
1 1 1   -5    2   13 o  123.530   2.6051  199.374   8.4041  181.080   11.981  217.093   11.792  117.683   3.8984  128.872   3.5037 -11.18845 5.241494 
1 1 1   -5    2   14 o  119.299   2.5702  185.984   8.0076  189.026   12.047  183.577   10.718  120.212   3.8374  118.486   3.4638 1.726288 5.169477 
1 1 1   -5    2   18 o  120.527   2.6526  190.049   8.3492  210.959   13.301  176.451   10.726  126.828   4.0158  116.049   3.5391 10.77922 5.352694 
1 1 1   -5    2   19 o  134.393   2.7648  236.391   9.7035  221.758   13.929  250.188   13.526  129.985   4.1033  138.124   3.7496 -8.139313 5.558472 
1 1 1   -5    2   20 o  188.684   3.1850  466.450   15.694  503.928   24.468  440.253   20.457  195.702   4.7876  183.061   4.2790 12.64174 6.421147 
1 1 1   -5    2   21 o   27.028   4.2935   9.8357   2.9291   14.426   6.0232   8.4139   3.3522   32.302   7.3106   24.789   5.3362 7.512775 9.050919 
1 1 1   -5    2   22 o   62.534   3.0127   51.262   4.9199   53.921   8.3689   49.857   6.0819   63.712   5.0718   61.484   3.8065 2.228409 6.341315 
1 1 1   -5    2   23 o  124.885   2.9286  204.543   9.5514  194.779   14.379  212.252   12.777  121.500   4.5318  127.016   3.8520 -5.515526 5.947720 
1 1 1   -5    2   24 o   69.881   3.0610   64.150   5.5862   61.688   9.0217   65.681   7.1140   67.979   5.1194   70.478   3.8801 -2.499115 6.423647 
1 1 1   -5    2   25 o  103.241   2.9211  140.229   7.8759  132.983   11.763  146.117   10.603  100.023   4.5034  105.091   3.8634 -5.068359 5.933506 
1 1 1   -5    2   26 o  138.320   4.0983  254.710   14.804   0.0000   0.0000  254.710   14.804  ?   ?   138.320   4.0983 0.000000 4.098307 
1 1 1   -5    2   27 o   48.155   3.4150   30.942   4.2667   26.902   6.9398   33.398   5.4100   43.795   6.2446   49.772   4.2015 -5.976414 7.526462 
1 1 1   -5    2   28 o   31.778   4.3219   13.874   3.4937   6.3458   5.5649   18.772   4.4886   21.730   7.7592   36.861   4.7750 -15.13030 9.110740 
1 1 1   -5    2   29 o   67.978   4.1116   62.947   7.2648   0.0000   0.0000   62.947   7.2648  ?   ?    67.978   4.1116 0.000000 4.111578 
1 1 1   -5    2   30 o   19.522   5.5330   5.5748   2.9499   4.4036   4.3091   6.6077   4.0468   18.353   6.7874   21.060   6.6090 -2.707239 9.473506 
1 1 1   -5    3    1 o   94.919   3.4898  117.801   8.6505  117.801   8.6505   0.0000   0.0000   94.919   3.4898  ?   ?  0.000000 3.489775 
1 1 1   -5    3    2 o  153.056   2.7654  306.144   11.054  316.182   16.008  296.996   15.281  155.478   3.9426  150.691   3.8831 4.787231 5.533752 
1 1 1   -5    3    3 o  160.415   2.8033  336.290   11.744  325.885   16.267  347.615   16.971  157.851   3.9461  163.026   3.9863 -5.174957 5.609117 
1 1 1   -5    3    4 o  101.469   2.4451  134.516   6.4793  129.603   9.0178  139.760   9.3158   99.570   3.4680  103.399   3.4499 -3.828743 4.891699 
1 1 1   -5    3    5 o  217.763   3.2890  619.731   18.704  629.123   26.807  610.822   26.110  219.311   4.6806  216.101   4.6265 3.209106 6.581185 
1 1 1   -5    3    6 o   63.176   2.4021   52.135   3.9631   51.985   5.6352   52.281   5.5746   62.979   3.4392   63.162   3.3920 -0.1827812 4.830525 
1 1 1   -5    3    7 o  507.065   6.4015  3364.68   84.769  3385.50  120.833  3344.50  118.953  508.061   9.1070  504.997   9.0197 3.064697 12.81761 
1 1 1   -5    3    8 o  292.399   4.0257  1117.30   30.741  1166.91   45.550  1075.80   41.658  298.687   5.8395  286.811   5.5618 11.87558 8.064309 
1 1 1   -5    3    9 o  466.887   5.9387  2851.57   72.410  2830.51  101.653  2873.26  103.169  464.739   8.3756  468.223   8.4373 -3.484192 11.88861 
1 1 1   -5    3   10 o  149.423   2.7756  291.671   10.831  292.463   15.570  290.929   15.076  149.591   3.9856  149.202   3.8693 0.3890686 5.554863 
1 1 1   -5    3   11 o  220.114   3.3666  633.109   19.352  637.678   27.862  628.850   26.899  220.820   4.8314  219.296   4.6970 1.524719 6.738281 
1 1 1   -5    3   14 o  213.545   3.3255  596.356   18.545  556.069   25.351  642.739   27.201  206.048   4.7112  221.525   4.7019 -15.47749 6.656037 
1 1 1   -5    3   15 o  175.713   3.0171  403.817   13.845  364.115   18.716  451.797   20.575  166.711   4.2988  185.710   4.2423 -18.99925 6.039640 
1 1 1   -5    3   16 f  128.695   2.7250  216.628   9.1584  194.429   12.912  239.106   12.992  121.798   4.0593  135.113   3.6821 -13.31521 5.480518 
1 1 1   -5    3   17 o   93.561   2.6227  114.506   6.4083  104.299   9.5422  122.892   8.6489   89.179   4.0973   96.866   3.4190 -7.686905 5.336366 
1 1 1   -5    3   18 o   58.960   2.7320   45.492   4.2067   54.344   7.4174   41.295   5.1076   64.174   4.4534   56.026   3.5085 8.147793 5.669412 
1 1 1   -5    3   19 o  155.028   2.9561  314.709   11.968  312.056   17.729  316.931   16.222  154.107   4.4052  155.392   3.9973 -1.284882 5.948461 
1 1 1   -5    3   20 o   35.938   3.6590   17.117   3.3862   18.687   6.3988   16.506   3.9907   36.955   6.8835   35.158   4.4458 1.796547 8.194366 
1 1 1   -5    3   21 o   87.144   2.9147   99.493   6.6332   77.603   10.083  116.196   8.8076   76.541   5.0730   94.095   3.5843 -17.55381 6.211422 
1 1 1   -5    3   22 o   30.234   4.4597   12.300   3.4155   17.049   6.9162   10.768   3.9279   34.984   7.7721   28.037   5.5609 6.946955 9.556621 
1 1 1   -5    3   23 o   44.688   3.5587   26.427   4.1188   22.428   7.1643   28.401   5.0339   40.337   7.0582   46.219   4.2169 -5.882286 8.221956 
1 1 1   -5    3   24 o   70.758   3.1587   65.851   5.8368   61.133   9.5336   68.679   7.3821   67.490   5.4557   72.014   3.9402 -4.523926 6.729796 
1 1 1   -5    3   25 o   72.451   3.0643   69.194   5.7979   70.361   9.2600   68.441   7.4358   72.366   4.9292   71.718   3.9859 0.6480713 6.339122 
1 1 1   -5    3   26 o   17.264   5.7176   3.9062   3.0030   1.6380   5.1652   5.0643   3.6908   17.155   7.0895   19.422   6.3343 -2.266449 9.507076 
1 1 1   -5    3   27 o   68.816   4.1517   63.774   7.4262   0.0000   0.0000   63.774   7.4262  ?   ?    68.816   4.1517 0.000000 4.151674 
1 1 1   -5    3   28 o   31.431   4.2596   13.600   3.4063   10.220   5.4394   15.781   4.3691   26.059   7.5539   33.525   5.1556 -7.465876 9.145566 
1 1 1   -5    3   29 o   41.176   3.6590   23.056   3.8936   15.056   5.3966   31.741   5.6232   31.710   6.7253   47.871   4.5528 -16.16147 8.121394 
1 1 1   -5    3   30 o   41.676   5.3502   25.006   5.6886   25.006   5.6886   0.0000   0.0000   41.676   5.3502  ?   ?  0.000000 5.350224 
1 1 1   -5    3   31 o   26.071   6.6055   10.660   4.5027   0.0000   0.0000   10.660   4.5027  ?   ?    26.071   6.6055 0.000000 6.605494 
1 1 1   -5    4    1 o  236.537   3.5140  731.486   21.707  755.538   31.747  710.369   29.746  240.234   5.0602  232.962   4.8894 7.271851 7.036464 
1 1 1   -5    4    2 o   95.167   3.4943  118.400   8.6845  118.400   8.6845   0.0000   0.0000   95.167   3.4943  ?   ?  0.000000 3.494333 
1 1 1   -5    4    3 o  148.692   2.7543  288.889   10.695  272.690   14.524  308.080   15.808  144.418   3.8509  153.498   3.9436 -9.080688 5.511945 
1 1 1   -5    4    4 o  127.375   2.6100  211.961   8.6821  209.915   12.213  214.052   12.345  126.726   3.6903  127.969   3.6939 -1.242805 5.221416 
1 1 1   -5    4    5 o  436.818   5.6253  2496.54   64.171  2534.16   92.289  2461.32   89.289  439.638   8.0382  433.306   7.8906 6.332672 11.26383 
1 1 1   -5    4   11 o  170.389   3.0152  379.348   13.417  389.889   19.765  370.340   18.272  172.675   4.3830  168.303   4.1572 4.372681 6.040905 
1 1 1   -5    4   13 f  278.398   3.9613  1014.02   28.800  941.329   38.411  1107.36   43.525  267.993   5.4883  290.618   5.7349 -22.62534 7.937932 
1 1 1   -5    4   14 o  100.013   2.6887  130.764   7.0224  109.975   10.151  149.844   9.7251   91.639   4.2417  107.019   3.4797 -15.37985 5.486322 
1 1 1   -5    4   15 o  171.565   3.0068  385.069   13.472  373.399   19.382  395.976   18.738  168.764   4.3977  173.833   4.1276 -5.068665 6.031306 
1 1 1   -5    4   16 o  204.234   3.2998  546.140   17.600  514.328   24.378  580.773   25.436  197.917   4.7165  210.334   4.6307 -12.41701 6.609795 
1 1 1   -5    4   17 o  104.514   2.7067  142.921   7.3877  144.316   11.407  141.912   9.6959  104.877   4.1648  104.066   3.5677 0.8106308 5.483918 
1 1 1   -5    4   18 o   84.455   2.7048   93.349   5.9655  102.079   9.7077   88.052   7.5618   88.172   4.2159   81.958   3.5330 6.213966 5.500525 
1 1 1   -5    4   19 o  168.231   3.0952  370.764   13.599  371.810   20.371  369.924   18.264  168.126   4.6395  167.818   4.1674 0.3082581 6.236370 
1 1 1   -5    4   20 o  145.121   2.9885  275.912   11.326  267.153   16.885  283.077   15.271  142.490   4.5375  146.803   3.9833 -4.313812 6.037880 
1 1 1   -5    4   21 o   65.137   3.1345   55.638   5.3320   45.712   9.0100   60.988   6.6145   58.422   5.9901   68.036   3.7371 -9.613323 7.060290 
1 1 1   -5    4   22 o   94.607   2.9663  117.397   7.3288  120.515   11.748  115.411   9.3770   95.530   4.7091   93.663   3.8336 1.867363 6.072231 
1 1 1   -5    4   23 o   33.393   4.4967   15.001   3.8217   19.594   7.8532   13.576   4.3747   37.258   8.2854   31.507   5.5178 5.751379 9.954621 
1 1 1   -5    4   24 o   54.575   3.5797   39.478   5.0737   38.313   8.7661   40.065   6.2218   52.880   6.4836   54.779   4.3859 -1.899670 7.827761 
1 1 1   -5    4   25 o   54.153   3.4475   38.961   4.8502   41.323   8.1262   37.655   6.0450   54.965   5.7461   52.945   4.4121 2.020592 7.244593 
1 1 1   -5    4   26 f   43.289   3.8754   25.181   4.3348   21.893   7.1395   27.101   5.4555   38.988   7.2797   44.613   4.7558 -5.625065 8.695448 
1 1 1   -5    4   27 o   86.065   4.0124   99.620   9.0183   0.0000   0.0000   99.620   9.0183  ?   ?    86.065   4.0124 0.000000 4.012389 
1 1 1   -5    4   28 o   40.947   3.7448   22.772   3.9600   14.844   5.8358   29.540   5.3913   31.326   7.2731   46.292   4.5171 -14.96626 8.561703 
1 1 1   -5    4   29 o   42.277   5.7490   25.813   6.1828   25.813   6.1828   0.0000   0.0000   42.277   5.7490  ?   ?  0.000000 5.748993 
1 1 1   -5    5    6 o   84.453   2.5872   93.162   5.7061   98.817   8.4565   88.436   7.7314   86.962   3.7236   82.269   3.5986 4.692680 5.178319 
1 1 1   -5    5    7 o  457.647   5.8596  2739.74   70.031  2708.44   97.830  2772.63  100.294  454.625   8.2400  459.959   8.3495 -5.333466 11.73082 
1 1 1   -5    5    8 o  347.947   4.6611  1582.79   42.354  1553.48   58.935  1614.09   60.908  344.504   6.5507  351.148   6.6419 -6.644287 9.328767 
1 1 1   -5    5    9 o  149.859   2.8855  293.398   11.293  289.291   16.006  297.469   15.935  148.767   4.1200  150.858   4.0447 -2.091080 5.773564 
1 1 1   -5    5   10 o  177.921   3.0992  413.640   14.401  425.578   21.125  403.276   19.682  180.402   4.4839  175.622   4.2914 4.779831 6.206605 
1 1 1   -5    5   11 o  137.850   2.8849  248.312   10.386  246.426   15.128  249.993   14.284  137.268   4.2200  138.271   3.9557 -1.003265 5.784105 
1 1 1   -5    5   12 o  265.993   3.8890  925.485   27.015  887.954   37.151  967.600   39.354  260.320   5.4647  271.730   5.5457 -11.40997 7.785757 
1 1 1   -5    5   13 o  177.264   3.5412  411.089   16.393  353.849   27.126  444.025   20.576  164.116   6.3290  184.147   4.2786 -20.03087 7.639537 
1 1 1   -5    5   14 o   67.394   2.8610   59.402   5.0354   41.156   7.5152   74.267   6.7832   55.752   5.2224   75.329   3.4481 -19.57615 6.258057 
1 1 1   -5    5   15 o  152.779   2.9057  305.398   11.593  321.244   17.799  293.722   15.279  156.495   4.3552  149.707   3.9081 6.787796 5.851533 
1 1 1   -5    5   16 o  174.364   3.0946  398.021   14.092  362.683   19.379  437.672   20.527  166.211   4.4645  182.622   4.3042 -16.41113 6.201442 
1 1 1   -5    5   17 o   43.888   3.2452   25.369   3.6931   33.543   6.7804   21.921   4.4036   50.205   5.2490   40.649   4.2093 9.556828 6.728346 
1 1 1   -5    5   18 o   85.790   2.8147   96.358   6.3060   88.502   9.8108  101.889   8.2317   81.909   4.6051   88.145   3.5760 -6.236107 5.830528 
1 1 1   -5    5   19 o  110.989   2.8758  161.337   8.3355  156.414   12.890  164.874   10.928  109.040   4.5267  112.084   3.7333 -3.043381 5.867537 
1 1 1   -5    5   20 o   95.000   2.9424  118.260   7.2999  115.045   11.767  120.271   9.3073   93.296   4.8464   95.703   3.7239 -2.406410 6.111917 
1 1 1   -5    5   21 o   64.293   3.2724   54.395   5.4763   57.408   9.6556   52.966   6.6491   65.553   5.6968   63.311   4.0426 2.241615 6.985445 
1 1 1   -5    5   22 o   36.204   4.2719   17.528   3.9612   14.133   7.7801   18.716   4.6024   31.712   8.9848   37.308   4.8376 -5.596893 10.20440 
1 1 1   -5    5   23 o   17.652   5.9500   3.9278   3.2501   0.5261   7.0252   4.8541   3.6660   18.958   8.0758   19.310   6.3137 -0.3519917 10.25087 
1 1 1   -5    5   24 o   47.796   3.7982   30.450   4.7019   33.040   8.5340   29.322   5.6341   48.722   6.8999   46.648   4.6884 2.074448 8.342051 
1 1 1   -5    5   25 o   50.120   3.6421   33.534   4.7347   27.523   7.5193   37.483   6.0945   44.217   6.7236   52.722   4.4685 -8.505779 8.073054 
1 1 1   -5    5   26 o   57.854   3.5109   44.736   5.2794   39.981   8.4558   47.774   6.7586   53.411   6.1761   59.415   4.3868 -6.004684 7.575525 
1 1 1   -5    5   27 o   16.766   6.0429   3.5041   3.3829   1.2040   5.7264   4.7372   4.1927   17.134   7.2948   18.982   6.7395 -1.847818 9.931485 
1 1 1   -5    5   29 o   15.257   5.6714   2.8498   3.0162   3.7466   4.7374   2.2384   3.9113   17.842   6.9893   15.507   6.2587 2.334234 9.381947 
1 1 1   -5    5   30 o   21.106   5.9638   6.8275   3.4326   5.6814   5.0776   7.7922   4.6583   19.711   7.3523   22.118   7.1080 -2.406944 10.22650 
1 1 1   -5    6    1 o  324.258   4.4330  1374.54   37.539  1368.34   52.875  1380.85   53.303  323.335   6.2619  324.807   6.2839 -1.472076 8.871262 
1 1 1   -5    6    2 o  150.628   2.8499  296.400   11.211  293.975   15.830  298.839   15.879  149.976   4.0417  151.212   4.0210 -1.236145 5.701212 
1 1 1   -5    6    3 o  275.130   3.9225  989.240   28.183  986.590   39.822  991.899   39.893  274.648   5.5520  275.386   5.5470 -0.7384949 7.848164 
1 1 1   -5    6    5 o  113.851   2.6807  169.318   7.9703  169.527   11.438  169.120   11.113  113.899   3.8453  113.765   3.7403 0.1345596 5.364361 
1 1 1   -5    6    6 o   87.899   2.6800  100.925   6.1520  105.948   9.0550   96.618   8.3841   90.041   3.8508   85.987   3.7336 4.053902 5.363656 
1 1 1   -5    6    7 o  349.535   4.6902  1597.36   42.813  1585.30   60.234  1609.67   60.865  347.991   6.6280  350.653   6.6466 -2.661682 9.386537 
1 1 1   -5    6    8 o  241.996   3.6434  765.329   23.026  746.765   32.089  785.032   33.059  238.943   5.1425  244.986   5.1672 -6.043777 7.290071 
1 1 1   -5    6    9 o  266.931   3.8892  931.420   27.111  926.078   38.397  936.732   38.286  266.015   5.5271  267.546   5.4795 -1.530975 7.782914 
1 1 1   -5    6   10 o   69.726   3.0808   63.535   5.6098   54.712   8.2905   70.987   7.6189   64.471   4.9622   73.574   3.9801 -9.103096 6.361181 
1 1 1   -5    6   11 o  224.236   5.0682  658.495   29.680  658.495   29.680   0.0000   0.0000  224.236   5.0682  ?   ?  0.000000 5.068225 
1 1 1   -5    6   12 o  171.915   4.5472  387.096   20.415  387.096   20.415   0.0000   0.0000  171.915   4.5472  ?   ?  0.000000 4.547233 
1 1 1   -5    6   13 o  150.773   3.3933  297.479   13.361  332.313   27.573  286.790   15.274  158.869   6.6458  147.983   3.9524 10.88644 7.732311 
1 1 1   -5    6   14 o  139.307   2.8882  253.894   10.507  224.388   14.569  285.877   15.168  130.813   4.2647  147.699   3.9324 -16.88586 5.801007 
1 1 1   -5    6   15 o   75.308   2.7541   74.205   5.4165   80.908   9.0631   70.480   6.7557   78.385   4.4457   73.346   3.5270 5.038521 5.674839 
1 1 1   -5    6   16 o  185.381   3.2101  450.123   15.541  444.080   22.666  455.484   21.349  183.805   4.7221  186.234   4.3897 -2.428940 6.447252 
1 1 1   -5    6   17 o   34.318   3.9130   15.654   3.4442   15.953   6.4006   15.532   4.0863   34.009   7.4158   34.046   4.7231 -0.3733826E-01 8.792112 
1 1 1   -5    6   18 o   21.031   5.4781   6.0525   3.0387   5.7093   6.6080   6.1445   3.4220   22.923   8.4174   21.255   5.9366 1.667559 10.30031 
1 1 1   -5    6   19 o  108.514   2.9595  154.289   8.3868  149.109   13.300  157.708   10.806  106.382   4.7874  109.592   3.7756 -3.210228 6.097145 
1 1 1   -5    6   20 o   27.592   5.2930   10.396   3.6752  -6.5439   7.0278   16.773   4.3118   15.252   7.1259   35.342   4.7956 -20.09003 8.589335 
1 1 1   -5    6   21 o  108.104   3.1132  153.396   8.7891  139.269   13.549  163.660   11.549  102.570   5.0580  111.482   3.9668 -8.912071 6.428002 
1 1 1   -5    6   22 f   95.627   3.1834  120.217   7.9501  107.497   12.442  128.993   10.335   89.733   5.3334   98.863   4.0030 -9.129753 6.668546 
1 1 1   -5    6   23 o   89.140   3.1944  104.704   7.4363  102.828   12.331  105.776   9.3222   87.439   5.4269   89.367   3.9944 -1.928185 6.738422 
1 1 1   -5    6   24 o   38.255   4.4156   19.792   4.3304   18.789   7.8936   20.224   5.1793   35.755   8.5660   38.391   5.3079 -2.635929 10.07721 
1 1 1   -5    6   26 o   42.222   5.5062   24.967   5.9268  -3.3679   10.853   37.008   7.0750   20.105   9.2005   51.620   5.3247 -31.51528 10.63025 
1 1 1   -5    6   27 o   42.110   6.3102   25.748   6.7258   25.748   6.7258   0.0000   0.0000   42.110   6.3102  ?   ?  0.000000 6.310244 
1 1 1   -5    6   28 o   28.917   4.8196   11.893   3.5115   9.3220   5.2556   13.966   4.7197   24.462   7.5080   30.695   6.1027 -6.232500 9.675350 
1 1 1   -5    6   29 o   41.646   3.8832   24.039   4.1747   18.132   5.8855   30.021   5.9226   34.131   6.8412   45.711   5.0454 -11.57973 8.500481 
1 1 1   -5    6   30 f   10.054   4.7290  -2.7097   3.1845  -2.9112   4.6983  -2.5385   4.3312   12.493   5.8334   12.147   5.6481 0.3453798 8.119695 
1 1 1   -5    7    1 o  327.207   4.4740  1399.45   38.230  1390.44   53.746  1408.67   54.392  325.985   6.3133  328.111   6.3477 -2.125946 8.952680 
1 1 1   -5    7    2 o  122.918   3.9478  197.443   12.672  197.443   12.672   0.0000   0.0000  122.918   3.9478  ?   ?  0.000000 3.947755 
1 1 1   -5    7    3 o  240.965   3.6156  758.702   22.752  760.866   32.398  756.596   31.960  241.225   5.1428  240.550   5.0875 0.6743317 7.234010 
1 1 1   -5    7    4 o   59.202   3.0120   45.906   4.6414   46.378   6.7264   45.477   6.4127   59.406   4.3663   58.838   4.2010 0.5686378 6.059099 
1 1 1   -5    7    6 o  128.949   2.8502  217.227   9.5981  218.722   13.831  215.839   13.330  129.357   4.0943  128.506   3.9721 0.8514099 5.704416 
1 1 1   -5    7    7 o  131.563   2.9023  226.139   9.9717  215.142   13.952  237.622   14.257  128.285   4.1645  134.825   4.0491 -6.539825 5.808528 
1 1 1   -5    7    8 o  188.277   4.5555  463.608   22.399   0.0000   0.0000  463.608   22.399  ?   ?   188.277   4.5555 0.000000 4.555489 
1 1 1   -5    7    9 o  293.844   4.1747  1129.26   32.036  1115.42   45.172  1143.27   45.440  291.800   5.9277  295.427   5.8897 -3.627075 8.356241 
1 1 1   -5    7   10 o  110.220   2.9098  158.788   8.3757  159.064   12.439  158.559   11.329  110.250   4.3204  110.095   3.9402 0.1549683 5.847278 
1 1 1   -5    7   11 o   69.790   3.2730   63.702   5.9654   63.149   8.8749   64.157   8.0570   69.242   4.9404   69.853   4.4397 -0.6105118 6.642138 
1 1 1   -5    7   12 o   94.795   2.7560  117.504   6.8229  133.427   11.210  108.134   8.5991  100.914   4.2535   90.890   3.6228 10.02461 5.587240 
1 1 1   -5    7   13 o   65.966   4.7992   57.421   8.2110   57.421   8.2110   0.0000   0.0000   65.966   4.7992  ?   ?  0.000000 4.799165 
1 1 1   -5    7   14 o  118.042   2.8433  182.339   8.7651  186.930   13.543  179.030   11.498  119.346   4.3451  116.870   3.7673 2.476097 5.750861 
1 1 1   -5    7   15 o  105.271   2.8399  145.051   7.8075  136.246   11.853  151.798   10.376  101.849   4.4565  107.604   3.6925 -5.754570 5.787479 
1 1 1   -5    7   16 o   69.320   2.9381   62.924   5.3189   66.158   9.0658   61.227   6.5682   70.727   4.9392   68.223   3.7004 2.504517 6.171638 
1 1 1   -5    7   17 o  206.517   3.4577  559.290   18.648  575.313   28.236  546.893   24.836  208.901   5.1756  203.858   4.6651 5.042984 6.967762 
1 1 1   -5    7   18 o  107.623   3.7876  152.088   10.645   0.0000   0.0000  152.088   10.645  ?   ?   107.623   3.7876 0.000000 3.787554 
1 1 1   -5    7   19 o  110.291   3.0473  159.490   8.7771  183.349   15.034  147.152   10.811  117.875   4.8838  105.799   3.9128 12.07619 6.257872 
1 1 1   -5    7   20 o   82.678   3.1929   89.737   6.8939   81.472   11.177   94.812   8.7582   78.184   5.5095   84.864   3.9518 -6.680054 6.780278 
1 1 1   -5    7   21 o  107.852   3.1379  152.834   8.8383  176.350   15.233  140.901   10.852  115.282   5.0598  103.350   4.0206 11.93138 6.462682 
1 1 1   -5    7   24 o   28.808   5.1080   11.528   3.7022   3.9216   6.5675   15.071   4.4822   20.545   8.1719   32.933   5.3986 -12.38777 9.794159 
1 1 1   -5    7   25 o   67.344   3.4073   60.562   5.9730   47.968   9.0241   70.381   7.9683   58.562   5.9846   72.178   4.2460 -13.61547 7.337888 
1 1 1   -5    7   26 f   40.813   4.0959   22.762   4.3068   17.343   6.7625   26.461   5.5861   33.655   7.8400   43.581   4.9985 -9.926243 9.297839 
1 1 1   -5    7   27 o   35.306   6.0780   18.276   5.4020   0.0000   0.0000   18.276   5.4020  ?   ?    35.306   6.0780 0.000000 6.078026 
1 1 1   -5    7   28 o   14.444   5.7390   2.0486   3.2359   0.9182   4.9035   2.9207   4.3068   15.455   6.6679   16.562   6.6081 -1.106390 9.387683 
1 1 1   -5    7   29 o   12.522   5.4163   0.3386   3.2522   1.5952   4.8964  -0.6534   4.3505   15.726   6.7215   13.378   6.0021 2.347524 9.011317 
1 1 1   -5    8    1 o  151.755   2.9622  300.856   11.740  285.991   16.178  317.388   17.061  147.923   4.1880  155.831   4.1924 -7.908051 5.925811 
1 1 1   -5    8    2 o  466.642   6.0071  2849.16   73.206  2815.43  102.145  2884.79  104.970  463.413   8.4402  469.057   8.5693 -5.644257 12.02786 
1 1 1   -5    8    3 o  167.106   3.0741  364.828   13.415  370.272   19.349  359.789   18.617  168.299   4.4023  165.904   4.2969 2.394989 6.151754 
1 1 1   -5    8    5 o  106.621   2.9048  148.523   8.0884  144.474   11.559  152.408   11.322  105.125   4.2103  107.979   4.0151 -2.853584 5.817874 
1 1 1   -5    8    6 o   82.357   3.0638   88.627   6.5895   96.541   9.9494   82.442   8.7950   85.808   4.4553   79.292   4.2629 6.515770 6.166216 
1 1 1   -5    8    7 o   38.229   4.7991   19.419   4.6856   17.944   6.8160   20.741   6.4518   36.330   7.4346   39.268   6.5202 -2.937550 9.888649 
1 1 1   -5    8    8 o   93.493   3.0071  114.239   7.3422  102.454   10.395  125.973   10.372   88.373   4.5192   98.140   4.0469 -9.766899 6.066324 
1 1 1   -5    8    9 o  123.534   2.9718  199.492   9.5873  190.666   13.865  207.578   13.271  120.690   4.3991  125.954   4.0346 -5.263313 5.969121 
1 1 1   -5    8   10 f  168.006   3.1623  369.144   13.875  362.897   19.890  375.065   19.364  166.435   4.5760  169.225   4.3816 -2.790497 6.335511 
1 1 1   -5    8   11 o  146.075   2.9382  279.091   11.209  267.867   16.478  288.757   15.291  142.957   4.4138  148.483   3.9434 -5.526321 5.918783 
1 1 1   -5    8   12 o   69.603   3.7996   63.662   6.8805   0.0000   0.0000   63.662   6.8805  ?   ?    69.603   3.7996 0.000000 3.799634 
1 1 1   -5    8   13 o   69.585   2.9918   63.381   5.4367   46.278   8.2691   76.404   7.2156   59.054   5.4224   76.357   3.6185 -17.30348 6.518876 
1 1 1   -5    8   14 o  107.129   3.3070  150.347   9.2521  128.767   17.910  158.201   10.805   98.346   7.0196  109.839   3.7670 -11.49305 7.966478 
1 1 1   -5    8   15 o   58.696   5.6715   45.878   8.5853   45.878   8.5853   0.0000   0.0000   58.696   5.6715  ?   ?  0.000000 5.671453 
1 1 1   -5    8   16 o   88.226   2.9668  101.961   6.8357  104.828   11.263  100.289   8.6007   89.091   4.8594   87.415   3.7675 1.676483 6.148812 
1 1 1   -5    8   17 o  234.709   3.7299  723.238   22.862  748.798   34.622  703.475   30.444  238.029   5.5697  230.960   5.0474 7.068375 7.516490 
1 1 1   -5    8   18 o  110.782   3.0619  160.910   8.8584  153.045   13.786  166.440   11.561  107.697   4.9018  112.520   3.9343 -4.822945 6.285371 
1 1 1   -5    8   19 o   87.706   3.2882  101.008   7.5315   89.376   12.404  107.802   9.4791   81.813   5.8438   90.484   4.0114 -8.671394 7.088135 
1 1 1   -5    8   21 o   62.785   3.5863   52.140   5.8559   38.532   10.165   58.899   7.1641   52.708   7.6049   66.606   4.1391 -13.89769 8.658377 
1 1 1   -5    8   22 o   60.289   3.4881   48.212   5.4685   46.177   9.4720   49.230   6.6975   57.966   6.3617   60.697   4.2520 -2.731346 7.651869 
1 1 1   -5    8   23 o   74.341   3.3816   73.259   6.5651   57.866   10.418   83.400   8.4553   64.664   6.2469   78.936   4.1159 -14.27264 7.480910 
1 1 1   -5    8   24 o   24.190   5.7754   8.3573   3.5980   3.3344   7.2184   10.018   4.1504   20.514   8.4186   26.409   6.1350 -5.894882 10.41685 
1 1 1   -5    8   25 f   77.277   3.2806   79.754   6.6207   69.952   10.093   87.157   8.7718   70.787   5.5028   80.114   4.2073 -9.327499 6.926972 
1 1 1   -5    8   26 o   31.385   4.8551   13.905   3.8509   7.2711   5.6920   19.505   5.2294   22.311   7.8599   36.854   5.6106 -14.54313 9.656952 
1 1 1   -5    8   27 o   44.102   5.8341   28.407   6.5544   28.407   6.5544   0.0000   0.0000   44.102   5.8341  ?   ?  0.000000 5.834146 
1 1 1   -5    8   28 o   31.720   4.9160   14.588   3.9405   11.871   5.7117   17.055   5.4434   26.688   7.7419   33.185   6.5137 -6.496864 10.11758 
1 1 1   -5    8   29 o   13.881   5.6873   1.6955   3.2879  -0.6264   4.5622   4.2046   4.7427   13.610   6.1230   17.801   6.9874 -4.191290 9.290512 
1 1 1   -5    9    1 o   44.869   3.9885   26.522   4.6248   14.860   6.2387   40.750   6.8909   33.028   7.4146   55.618   4.7910 -22.58972 8.827817 
1 1 1   -5    9    2 o  167.539   3.1423  366.759   13.749  360.876   19.491  372.586   19.397  166.134   4.4925  168.812   4.3997 -2.678375 6.288084 
1 1 1   -5    9    4 o  199.418   3.3641  519.713   17.520  519.033   24.965  520.373   24.592  199.199   4.7990  199.461   4.7211 -0.2627106 6.731957 
1 1 1   -5    9    5 o  117.117   4.4595  179.403   13.640  179.403   13.640   0.0000   0.0000  117.117   4.4595  ?   ?  0.000000 4.459540 
1 1 1   -5    9    6 f  273.047   4.0258  975.033   28.707  945.329   39.669  1007.69   41.595  268.651   5.6542  277.357   5.7425 -8.706116 8.058981 
1 1 1   -5    9    7 o  427.053   5.6237  2390.19   62.719  2291.92   84.777  2509.00   93.218  417.482   7.7758  436.644   8.1748 -19.16238 11.28233 
1 1 1   -5    9    9 o  135.951   3.0984  241.739   11.001  243.967   16.263  239.859   14.936  136.444   4.5641  135.326   4.2263 1.118912 6.220357 
1 1 1   -5    9   10 f  207.981   3.5053  566.270   19.039  556.537   27.003  575.891   26.847  205.908   5.0216  209.483   4.9075 -3.574493 7.021398 
1 1 1   -5    9   11 o  101.844   2.8852  135.715   7.6737  113.856   11.179  155.191   10.552   93.135   4.5962  108.833   3.7128 -15.69781 5.908472 
1 1 1   -5    9   12 o  212.932   3.5290  594.096   19.624  526.896   25.977  683.430   29.951  200.186   4.9688  227.972   5.0307 -27.78577 7.070898 
1 1 1   -5    9   13 o   49.870   3.4805   32.752   4.5045   15.045   7.4710   42.865   5.6462   32.970   8.5905   57.043   3.8121 -24.07378 9.398343 
1 1 1   -5    9   14 o   63.516   3.6065   53.080   5.9575   29.123   12.730   59.799   6.7414   45.453   10.871   67.395   3.8462 -21.94210 11.53101 
1 1 1   -5    9   15 o   18.671   5.7263   4.6117   3.0579   12.938   6.9466   2.6105   3.4056   30.600   8.4255   16.122   6.0197 14.47869 10.35502 
1 1 1   -5    9   16 o   31.423   4.8012   13.302   3.8149   5.2397   7.2045   16.443   4.4971   23.009   8.7203   34.955   5.0746 -11.94674 10.08941 
1 1 1   -5    9   18 o   23.443   7.2056   7.3901   4.8388   0.0000   0.0000   7.3901   4.8388  ?   ?    23.443   7.2056 0.000000 7.205593 
1 1 1   -5    9   19 o   33.925   4.6649   15.496   4.0236   25.348   8.8101   12.900   4.5228   42.561   8.2240   30.632   5.8673 11.92885 10.10246 
1 1 1   -5    9   20 o   47.731   4.0586   30.318   5.0111   19.832   9.0484   34.957   6.0182   37.102   9.3439   51.159   4.5521 -14.05684 10.39372 
1 1 1   -5    9   21 o   32.000   4.8836   13.972   3.9519   16.633   8.3669   13.208   4.4836   33.729   9.2303   30.847   5.7781 2.882772 10.88965 
1 1 1   -5    9   22 o   77.204   3.3347   78.935   6.7235   69.910   10.880   84.511   8.5520   71.398   5.8874   79.487   4.1341 -8.088974 7.193891 
1 1 1   -5    9   23 o   37.847   4.3998   19.506   4.2675   15.589   8.1649   20.978   5.0056   31.937   9.2540   39.031   5.0277 -7.093868 10.53157 
1 1 1   -5    9   24 o   50.585   3.7268   34.512   4.8887   28.405   7.9994   38.153   6.1762   44.004   7.2107   52.813   4.5217 -8.808556 8.511179 
1 1 1   -5    9   25 f   64.766   4.5191   57.809   7.5956   0.0000   0.0000   57.809   7.5956  ?   ?    64.766   4.5191 0.000000 4.519052 
1 1 1   -5    9   26 o   12.680   5.4052   0.4767   3.1510  -1.1852   4.9752   1.5898   4.0717   14.181   6.3857   15.104   6.2724 -0.9228487 8.950976 
1 1 1   -5    9   27 o   23.287   7.5794   8.7854   5.2855   8.7854   5.2855   0.0000   0.0000   23.287   7.5794  ?   ?  0.000000 7.579415 
1 1 1   -5    9   28 o   19.486   7.4527   5.6322   5.2923   5.6322   5.2923   0.0000   0.0000   19.486   7.4527  ?   ?  0.000000 7.452705 
1 1 1   -5   10    1 o  107.557   3.1146  151.175   8.7485  154.402   12.799  148.346   11.986  108.653   4.5107  106.508   4.3090 2.144470 6.238103 
1 1 1   -5   10    2 o   23.561   7.0882   7.3355   4.7169   3.5315   7.0016   10.497   6.3827   21.617   8.4883   28.030   8.1992 -6.413256 11.80162 
1 1 1   -5   10    3 o   61.519   3.7997   49.672   6.0747   52.025   8.9297   47.645   8.2880   62.795   5.5007   60.092   5.3368 2.703247 7.664098 
1 1 1   -5   10    4 o   47.488   4.3795   29.755   5.3702   35.530   8.0762   25.177   7.1900   51.710   6.0977   43.333   6.5586 8.376652 8.955293 
1 1 1   -5   10    5 o  104.339   3.1361  142.321   8.5455  133.801   12.133  150.709   12.038  101.100   4.5953  107.315   4.2954 -6.215118 6.290280 
1 1 1   -5   10    6 o  242.661   3.7991  770.442   24.075  734.403   32.933  811.807   35.283  236.687   5.3281  248.828   5.4297 -12.14166 7.607206 
1 1 1   -5   10    7 o  119.948   3.1230  188.170   9.7826  174.846   13.956  201.038   13.716  115.512   4.6265  123.898   4.2390 -8.385277 6.274866 
1 1 1   -5   10    8 o  227.510   3.6792  677.657   21.860  658.349   30.750  697.385   31.082  223.939   5.2580  230.505   5.1635 -6.565414 7.369410 
1 1 1   -5   10    9 o   34.568   5.4357   16.082   4.7451   2.2588   6.9259   28.311   6.5141   20.413   8.2964   46.079   5.5233 -25.66632 9.966810 
1 1 1   -5   10   10 o  133.091   2.9700  231.834   10.323  222.598   15.557  239.099   13.798  130.205   4.5752  135.045   3.9125 -4.839783 6.019934 
1 1 1   -5   10   11 o  165.429   3.1698  358.388   13.694  332.209   19.453  384.109   19.281  158.997   4.6848  171.049   4.3164 -12.05159 6.370172 
1 1 1   -5   10   12 o  110.134   2.9674  158.828   8.5349  163.235   13.461  155.865   11.037  111.430   4.6259  108.995   3.8775 2.434906 6.035992 
1 1 1   -5   10   13 o   88.149   2.9849  101.777   6.8713  112.323   11.505   95.929   8.5672   92.256   4.7916   85.492   3.8372 6.763878 6.138709 
1 1 1   -5   10   16 o   78.064   3.3002   79.961   6.7279   69.482   11.132   85.991   8.4448   72.142   5.9621   80.863   3.9990 -8.721359 7.179015 
1 1 1   -5   10   17 o   43.689   4.0485   25.346   4.5667   37.066   9.3928   21.718   5.2259   52.166   7.0774   40.206   5.0912 11.96032 8.718345 
1 1 1   -5   10   18 o   64.246   3.4846   54.444   5.8246   61.467   10.750   51.525   6.9300   67.587   6.1579   62.333   4.2832 5.253933 7.500985 
1 1 1   -5   10   19 o  115.141   3.2966  174.488   9.9127  162.749   15.861  182.012   12.698  110.426   5.5001  117.329   4.1442 -6.902885 6.886584 
1 1 1   -5   10   20 o  105.944   3.3311  148.110   9.2164  126.654   14.450  162.824   11.966   96.824   5.7403  110.768   4.1367 -13.94442 7.075540 
1 1 1   -5   10   21 o   32.110   5.2210   14.244   4.2278   0.4873   7.4662   20.737   5.1294   19.113   8.2370   38.893   5.1789 -19.77971 9.729819 
1 1 1   -5   10   22 o   48.874   3.9235   32.123   4.9656   27.049   9.0262   34.325   5.9462   42.690   8.3954   50.273   4.5793 -7.583008 9.563049 
1 1 1   -5   10   23 f   59.308   3.4957   47.163   5.3904   45.649   9.2307   47.946   6.6402   56.700   6.3425   59.402   4.3097 -2.702187 7.668216 
1 1 1   -5   10   24 o   27.289   5.4019   10.710   3.7135   5.5947   6.6540   13.024   4.4752   21.287   8.2987   29.903   5.9399 -8.616571 10.20544 
1 1 1   -5   10   25 o   23.066   5.8577   7.9257   3.5351  -1.1530   5.7754   13.365   4.4704   15.266   6.8766   30.083   5.9010 -14.81707 9.061378 
1 1 1   -5   10   26 o   47.719   5.7176   33.469   6.9834   33.469   6.9834   0.0000   0.0000   47.719   5.7176  ?   ?  0.000000 5.717617 
1 1 1   -5   10   27 o   21.355   6.4110   7.2248   3.8617  -2.1168   5.5892   15.757   5.3417   14.044   6.4903   31.455   6.7075 -17.41076 9.333502 
1 1 1   -5   11    1 o  108.973   3.1652  155.237   9.0078  156.656   13.027  153.937   12.469  109.403   4.5596  108.458   4.4022 0.9449692 6.337941 
1 1 1   -5   11    2 o  142.124   3.1771  264.082   11.792  245.554   16.349  284.174   17.025  136.958   4.5710  147.346   4.4244 -10.38893 6.361572 
1 1 1   -5   11    3 o  249.225   3.8649  812.696   25.155  791.978   35.135  834.486   36.032  245.778   5.4740  252.289   5.4689 -6.510544 7.737740 
1 1 1   -5   11    4 o   36.824   5.5699   18.185   5.1890   15.870   7.6783   20.131   7.0399   34.020   8.6293   38.491   7.2699 -4.470825 11.28345 
1 1 1   -5   11    5 o  210.277   3.5700  578.625   19.604  570.166   27.791  587.004   27.659  208.497   5.1041  211.571   5.0059 -3.074234 7.149152 
1 1 1   -5   11    6 o  123.974   3.1735  201.087   10.274  200.430   15.004  201.667   14.099  123.632   4.6470  124.045   4.3523 -0.4131088 6.366860 
1 1 1   -5   11    7 o   41.414   4.9613   22.837   5.2590   20.254   8.2112   24.633   6.8478   38.351   8.4284   42.794   6.3174 -4.442646 10.53318 
1 1 1   -5   11    8 o  167.432   3.3165  367.088   14.501  347.296   20.352  387.502   20.668  162.607   4.7925  171.800   4.6067 -9.192993 6.647565 
1 1 1   -5   11    9 o  178.039   3.4176  415.280   15.890  398.386   22.331  432.610   22.617  174.072   4.9122  181.429   4.7735 -7.357605 6.849506 
1 1 1   -5   11   10 o   37.998   3.9744   19.148   3.8856   29.188   7.9112   15.956   4.4607   46.501   6.7086   34.454   5.1126 12.04708 8.434701 
1 1 1   -5   11   13 o   55.718   3.4861   40.886   5.0471   47.650   9.3570   38.111   5.9938   59.682   6.0887   53.661   4.3135 6.021015 7.461804 
1 1 1   -5   11   14 o   24.949   5.2875   8.5276   3.3381   21.993   7.8472   5.5528   3.6884   39.888   7.8128   20.448   6.2920 19.43983 10.03140 
1 1 1   -5   11   15 o   53.357   3.9201   37.637   5.4242   33.844   11.952   38.620   6.0872   49.096   9.6659   53.977   4.3554 -4.881561 10.60182 
1 1 1   -5   11   16 o   84.937   3.3059   94.754   7.3329   98.819   12.883   92.805   8.9187   86.046   5.7663   83.933   4.0689 2.113312 7.057361 
1 1 1   -5   11   17 o   20.714   5.9019   5.8675   3.3473   7.1835   8.1920   5.6038   3.6675   25.262   9.3554   20.438   6.2717 4.824465 11.26308 
1 1 1   -5   11   18 o   10.304   4.7890  -2.7091   3.1083  -8.6708   8.2725  -1.7290   3.3541   15.992   7.5525   11.542   5.2158 4.450230 9.178515 
1 1 1   -5   11   19 o  127.119   4.3044  214.750   14.290   0.0000   0.0000  214.750   14.290  ?   ?   127.119   4.3044 0.000000 4.304439 
1 1 1   -5   11   20 o   33.100   4.9804   15.048   4.1717   12.106   8.4160   16.006   4.8034   28.962   9.5708   33.945   5.6147 -4.983335 11.09623 
1 1 1   -5   11   21 o   38.622   4.5620   20.356   4.5125   12.177   8.0790   24.064   5.4403   28.624   9.3733   41.828   5.0849 -13.20398 10.66376 
1 1 1   -5   11   22 o   75.015   3.3891   75.088   6.6394   62.271   10.333   84.099   8.6647   66.591   6.0065   78.822   4.2247 -12.23119 7.343458 
1 1 1   -5   11   23 o   58.297   3.6265   45.940   5.4938   39.811   8.8229   49.821   7.0211   52.253   6.6137   60.176   4.5003 -7.923504 7.999558 
1 1 1   -5   11   24 o   33.147   4.7589   15.542   4.0013   10.413   6.3816   18.865   5.1365   25.478   8.3301   36.051   5.6406 -10.57328 10.06012 
1 1 1   -5   11   25 o   30.694   5.0634   13.653   3.9172   4.8894   5.6968   21.512   5.3949   19.421   7.6469   38.314   5.5537 -18.89262 9.450851 
1 1 1   -5   11   26 o   15.917   6.0354   3.2776   3.4520   0.9963   5.0384   5.2959   4.7390   15.347   6.6894   18.975   7.0980 -3.627834 9.753419 
1 1 1   -5   11   27 o   14.820   5.8356   2.5761   3.3179   4.5447   5.0455   1.0763   4.4040   18.125   7.1775   14.548   6.2978 3.577262 9.548750 
1 1 1   -5   12    1 o  102.334   3.2228  136.980   8.6129  141.885   12.730  132.839   11.697  104.050   4.6846  100.697   4.4480 3.353218 6.459888 
1 1 1   -5   12    2 o   33.148   5.9397   14.869   4.9529   12.742   7.2427   16.738   6.7883   30.632   8.6655   34.955   7.6489 -4.322893 11.55838 
1 1 1   -5   12    3 o   92.627   3.2119  112.256   7.7695  116.654   11.515  108.580   10.527   94.319   4.6749   91.016   4.4288 3.302902 6.439655 
1 1 1   -5   12    4 o   63.718   5.2450   53.682   8.6503   0.0000   0.0000   53.682   8.6503  ?   ?    63.718   5.2450 0.000000 5.245022 
1 1 1   -5   12    5 o   59.160   3.9224   46.068   6.0257   46.322   9.1704   45.874   7.9936   59.006   6.0360   58.850   5.2566 0.1567497 8.004066 
1 1 1   -5   12    6 o   66.134   3.7315   57.500   6.4184   50.695   9.5449   63.117   8.6719   61.735   5.9960   69.147   4.8326 -7.412411 7.701037 
1 1 1   -5   12    7 o   16.845   6.8161   1.6157   4.6521   11.363   7.5378  -4.3812   5.9124   29.155   8.9987   14.640   6.7331 14.51538 11.23884 
1 1 1   -5   12   10 o  162.438   3.2738  345.863   13.888  326.693   20.251  362.884   19.082  157.492   4.9238  166.131   4.3982 -8.639053 6.602136 
1 1 1   -5   12   11 o   74.701   3.2067   73.152   6.2557   80.516   10.975   69.609   7.6136   77.904   5.4286   72.678   4.0271 5.225731 6.759212 
1 1 1   -5   12   12 o  136.859   3.1715  245.573   11.335  253.601   18.063  240.357   14.559  138.663   4.9880  135.208   4.1233 3.454895 6.471604 
1 1 1   -5   12   13 f   43.934   4.0016   25.585   4.5409   14.323   7.7705   31.426   5.5959   32.078   8.9410   48.650   4.4539 -16.57158 9.988958 
1 1 1   -5   12   14 o   32.577   4.5985   14.268   3.8035   22.209   8.6989   12.391   4.2291   39.813   8.6166   30.115   5.5829 9.697456 10.26714 
1 1 1   -5   12   15 o  134.346   4.2255  238.054   14.825   0.0000   0.0000  238.054   14.825  ?   ?   134.346   4.2255 0.000000 4.225485 
1 1 1   -5   12   16 o  117.731   3.3223  182.268   10.215  163.576   15.992  195.149   13.276  110.844   5.5245  121.570   4.1816 -10.72591 6.928641 
1 1 1   -5   12   17 o   62.612   3.5653   51.855   5.8055   55.018   10.732   50.546   6.9028   63.558   6.5598   61.630   4.3161 1.927639 7.852332 
1 1 1   -5   12   18 o   80.220   3.4235   85.004   7.1722   93.154   12.820   81.291   8.6532   82.823   5.9669   78.093   4.2590 4.729698 7.330970 
1 1 1   -5   12   19 o   65.690   3.5306   57.412   6.0345   57.158   10.675   57.531   7.3155   64.180   6.4566   65.465   4.3029 -1.284889 7.759013 
1 1 1   -5   12   20 o   27.913   5.4546   10.972   3.8336   6.5187   7.7366   12.422   4.4135   23.434   8.9995   29.577   5.9206 -6.142939 10.77236 
1 1 1   -5   12   21 o   30.629   5.3659   13.242   4.1357   9.1865   7.5855   14.958   4.9334   25.322   9.0572   32.285   6.0742 -6.963024 10.90540 
1 1 1   -5   12   22 o   66.737   3.5519   60.091   6.1681   45.678   9.5478   70.416   8.0807   55.937   6.6674   71.702   4.3358 -15.76557 7.953158 
1 1 1   -5   12   23 o   49.147   5.9943   35.208   7.5342   35.208   7.5342   0.0000   0.0000   49.147   5.9943  ?   ?  0.000000 5.994251 
1 1 1   -5   12   24 o   87.144   4.4600  106.228   10.116   0.0000   0.0000  106.228   10.116  ?   ?    87.144   4.4600 0.000000 4.460016 
1 1 1   -5   12   25 o   13.229   5.5814   1.0381   3.3019  -3.2565   5.0152   4.3240   4.3869   12.724   5.9690   17.751   6.7862 -5.026299 9.037788 
1 1 1   -5   13    1 o   87.740   3.3068  100.779   7.5769  104.062   11.202   98.010   10.287   88.898   4.8434   86.305   4.5806 2.592888 6.666368 
1 1 1   -5   13    2 f  135.867   3.1971  241.653   11.344  248.048   16.725  236.205   15.437  137.458   4.6592  134.175   4.4056 3.283447 6.412249 
1 1 1   -5   13    3 f   99.216   3.3022  128.908   8.5563  118.447   12.211  138.998   11.993   94.810   4.9488  102.904   4.4628 -8.094765 6.663844 
1 1 1   -5   13    7 o  167.787   3.4293  369.053   15.026  369.853   21.799  368.329   20.742  167.604   4.9802  167.321   4.7468 0.2825012 6.880034 
1 1 1   -5   13    8 o   80.867   3.1079   85.688   6.5634   93.764   11.476   81.762   8.0011   84.164   5.2474   78.916   3.8823 5.247971 6.527461 
1 1 1   -5   13    9 o   97.710   3.1149  125.128   7.9485  116.153   12.695  130.913   10.194   93.690   5.2093   99.838   3.9096 -6.147514 6.513218 
1 1 1   -5   13   10 o   64.663   3.5627   55.042   5.9930   49.500   10.237   57.932   7.3921   60.708   6.5614   66.225   4.2974 -5.516495 7.843463 
1 1 1   -5   13   11 o   35.992   5.1389   17.440   4.6932  -3.6925   8.4452   26.882   5.6452   18.546   8.3383   44.885   4.8953 -26.33929 9.669045 
1 1 1   -5   13   12 o   63.183   3.4778   52.575   5.7164   67.530   11.088   47.162   6.6713   71.076   6.0305   59.691   4.3086 11.38484 7.411514 
1 1 1   -5   13   13 o   11.175   4.9569  -0.9834   2.8806 -13.7512   7.8577   0.9990   3.0962   13.838   6.7415   13.634   5.5449 0.2036829 8.728867 
1 1 1   -5   13   14 o   64.177   3.5846   54.358   5.9838   47.792   10.670   57.370   7.2271   59.251   7.0332   65.802   4.2280 -6.550484 8.206238 
1 1 1   -5   13   15 o   33.786   10.488   16.175   10.223   16.175   10.223   0.0000   0.0000   33.786   10.488  ?   ?  0.000000 10.48830 
1 1 1   -5   13   16 o   67.083   3.6862   59.592   6.4331   51.812   11.634   63.018   7.7209   61.229   7.4275   68.814   4.3182 -7.584778 8.591549 
1 1 1   -5   13   17 o   80.963   3.4272   86.655   7.2465   72.741   12.030   94.580   9.0784   72.840   6.3885   84.354   4.1211 -11.51364 7.602370 
1 1 1   -5   13   18 o   50.175   3.7518   33.675   4.8805   60.410   10.474   26.262   5.5159   66.111   6.1368   43.895   4.8952 22.21661 7.850078 
1 1 1   -5   13   19 o   32.235   4.8216   14.355   3.9343   21.667   8.6925   12.472   4.4121   37.685   8.9631   29.614   5.9120 8.071114 10.73727 
1 1 1   -5   13   20 o   33.601   4.9527   15.736   4.2157   14.966   7.9400   16.039   4.9748   30.852   9.1772   33.509   5.9003 -2.657442 10.91031 
1 1 1   -5   13   21 o   24.078   6.0843   8.5629   3.8274   2.8175   6.8739   11.145   4.6078   19.258   8.0851   27.312   6.5457 -8.053251 10.40264 
1 1 1   -5   13   22 o   10.685   4.8892  -1.6314   3.0633   2.4688   6.0734  -3.0305   3.5477   17.993   7.5792   10.698   5.0189 7.295436 9.090348 
1 1 1   -5   13   23 o   14.970   5.9144   2.3556   3.4188  -0.8687   5.3059   4.6445   4.4704   14.654   6.5969   18.447   6.8953 -3.793369 9.542703 
1 1 1   -5   13   25 f   21.319   6.3505   7.3411   3.8000   8.7207   5.6444   6.1975   5.1392   22.379   7.8309   19.726   7.3892 2.653101 10.76671 
1 1 1   -5   14    3 o  106.929   3.3695  149.836   9.4093  186.196   15.061  126.561   12.050  118.972   4.8476   98.107   4.7033 20.86435 6.754275 
1 1 1   -5   14    4 o   70.984   3.8302   66.303   7.0740   73.529   10.839   60.941   9.3366   74.447   5.6163   67.797   5.3160 6.650749 7.733181 
1 1 1   -5   14    5 o   28.606   6.9088   11.292   5.1031   17.110   8.0975   7.4591   6.5726   35.049   8.8461   24.614   8.4594 10.43498 12.23989 
1 1 1   -5   14    6 o  114.017   3.4026  170.476   10.132  152.505   14.334  188.420   14.323  107.554   5.1031  119.660   4.5834 -12.10593 6.859270 
1 1 1   -5   14    7 o   47.352   4.8933   29.858   5.9638   25.256   9.0212   33.431   7.9485   42.705   8.3883   49.850   6.2425 -7.145355 10.45617 
1 1 1   -5   14    8 f   97.671   3.1784  125.081   8.1071  121.488   13.328  127.191   10.214   95.753   5.3513   98.378   3.9756 -2.624428 6.666509 
1 1 1   -5   14    9 o  147.362   3.2867  284.878   12.648  274.865   19.387  292.297   16.689  144.263   5.1460  149.026   4.2883 -4.762238 6.698578 
1 1 1   -5   14   10 o  188.061   3.5477  464.482   17.424  433.973   25.364  491.742   23.976  181.112   5.3626  193.059   4.7554 -11.94739 7.167387 
1 1 1   -5   14   11 o   68.849   3.5899   62.465   6.4323   50.108   11.065   68.773   7.9054   60.794   7.1031   72.130   4.2151 -11.33515 8.259644 
1 1 1   -5   14   12 o  105.269   3.3434  145.629   9.1915  121.531   14.553  161.620   11.855   95.364   5.8721  110.721   4.1001 -15.35631 7.161876 
1 1 1   -5   14   13 o  102.112   3.3259  137.113   8.8692  124.385   14.588  144.577   11.171   96.397   5.8220  104.667   4.0868 -8.269936 7.113243 
1 1 1   -5   14   14 o   22.710   6.2170   7.1529   3.7950   7.8841   9.0210   6.9957   4.1832   26.251   9.7983   22.563   6.6485 3.687162 11.84102 
1 1 1   -5   14   15 o   74.674   3.7781   73.932   7.3438   63.390   12.643   79.301   9.0220   67.749   7.2586   77.103   4.5002 -9.354195 8.540469 
1 1 1   -5   14   16 o   61.037   3.9331   49.713   6.2360   36.609   10.987   55.940   7.5741   50.255   8.6859   64.544   4.5220 -14.28943 9.792550 
1 1 1   -5   14   17 o   73.161   3.5046   71.125   6.6959   53.251   10.782   82.347   8.5432   61.534   6.8243   78.326   4.1918 -16.79220 8.008852 
1 1 1   -5   14   18 o   55.421   3.8374   41.303   5.5198   29.402   9.2695   47.841   6.8707   44.389   8.3015   59.369   4.4642 -14.98015 9.425734 
1 1 1   -5   14   19 o   31.059   5.2054   13.603   4.0728   0.7924   7.7241   18.536   4.7932   19.018   8.2862   36.364   5.1949 -17.34610 9.780047 
1 1 1   -5   14   20 o   27.397   5.9728   11.040   4.1529  -1.5498   7.3466   16.952   5.0345   17.037   7.7073   34.191   5.8486 -17.15422 9.675110 
1 1 1   -5   14   23 o   13.062   5.6781   0.4200   3.6100  -8.3270   5.1141   9.1069   5.0965   10.758   5.2824   23.301   7.4293 -12.54302 9.115822 
1 1 1   -5   14   24 o   12.239   5.4442  -0.2214   3.4988  -2.1098   5.5345   1.0358   4.5156   13.768   6.3961   14.557   6.3394 -0.7890968 9.005434 
1 1 1   -5   15    1 o  103.071   3.4206  139.291   9.2072  143.063   13.707  136.190   12.429  104.208   5.0366  101.735   4.6780 2.472137 6.873967 
1 1 1   -5   15    2 o   55.440   4.3906   40.662   6.3048   27.645   9.0864   52.748   8.7555   44.849   8.0538   63.007   5.3724 -18.15742 9.681263 
1 1 1   -5   15    3 o  155.780   3.4354  318.273   13.976  318.825   20.348  317.781   19.230  155.530   5.0097  155.351   4.7399 0.1791992 6.896641 
1 1 1   -5   15    4 o   71.812   3.9085   67.936   7.3023   65.350   10.875   70.060   9.8546   70.007   6.0063   72.681   5.2268 -2.674812 7.962084 
1 1 1   -5   15    5 o   79.332   3.8943   82.684   8.0681   94.220   12.420   74.260   10.612   84.214   5.6805   74.768   5.4730 9.445190 7.888075 
1 1 1   -5   15    6 f   64.573   4.3390   55.119   7.2746   51.639   10.719   58.089   9.9044   61.954   6.7337   65.988   5.8065 -4.033455 8.891479 
1 1 1   -5   15    7 o   79.298   3.3575   82.519   6.9529   63.851   11.101   94.571   8.9193   69.074   6.2205   84.799   4.0276 -15.72558 7.410505 
1 1 1   -5   15    8 o   47.884   4.1111   30.393   5.0911   35.848   9.9676   28.468   5.9217   51.172   7.6970   46.164   4.9914 5.008324 9.173759 
1 1 1   -5   15    9 o   50.983   4.1300   34.454   5.4516   37.963   10.379   33.117   6.4066   52.597   7.7916   49.806   4.9927 2.791054 9.253997 
1 1 1   -5   15   10 o   43.346   4.5616   25.087   5.0862   27.515   10.359   24.316   5.8384   44.089   9.2900   42.484   5.3831 1.605495 10.73688 
1 1 1   -5   15   11 o   19.154   6.6550   4.4681   4.0731   5.5690   9.5205   4.2214   4.5064   25.055   9.8790   19.260   6.9695 5.794401 12.09003 
1 1 1   -5   15   12 o   91.546   3.4017  110.341   8.1327  109.932   14.147  110.543   9.9391   90.398   6.0273   91.442   4.1620 -1.044472 7.324646 
1 1 1   -5   15   13 o   15.989   6.2122   2.2598   3.7190   21.060   9.5241  -1.1225   4.0397   38.018   9.5929   13.319   5.8908 24.69829 11.25726 
1 1 1   -5   15   14 f   41.457   4.7163   23.229   5.0153   12.711   9.5320   27.255   5.8977   30.092   10.190   44.816   5.1316 -14.72422 11.40873 
1 1 1   -5   15   15 o   58.331   3.8286   45.462   5.7999   37.093   10.358   49.284   7.0001   50.704   8.0949   60.502   4.4618 -9.798569 9.243144 
1 1 1   -5   15   16 o   14.421   5.7930   1.5496   3.3338   0.0000   0.0000   1.5496   3.3338  ?   ?    14.421   5.7930 0.000000 5.793003 
1 1 1   -5   15   17 o   78.237   3.4694   81.710   7.0887   75.928   11.662   85.097   8.9270   73.535   6.1288   79.257   4.3294 -5.721642 7.503683 
1 1 1   -5   15   18 o   43.777   4.2608   26.258   4.8094   17.067   7.8854   31.702   6.0689   32.691   8.9668   47.769   4.9361 -15.07791 10.23566 
1 1 1   -5   15   20 o   32.778   4.9557   15.403   4.1096   5.0345   6.1536   23.751   5.5215   19.948   7.9178   40.549   5.3443 -20.60136 9.552670 
1 1 1   -5   15   21 f   9.5215   4.4797  -2.5571   2.8604  -2.0396   5.0552  -2.8008   3.4691   13.545   6.2282   10.575   4.9619 2.970123 7.963119 
1 1 1   -5   15   22 o   13.274   5.6472   0.9771   3.4271  -0.1503   5.2162   1.8333   4.5459   14.651   6.5726   15.366   6.5194 -0.7154350 9.257523 
1 1 1   -5   15   23 o   20.028   6.2490   6.4764   3.6239   2.4057   5.1956   10.333   5.0570   16.210   6.9260   24.387   7.3399 -8.177050 10.09175 
1 1 1   -5   16    1 o   73.809   3.9240   71.776   7.5365   56.651   11.038   84.985   10.315   64.982   6.5958   80.130   4.9535 -15.14772 8.248749 
1 1 1   -5   16    2 o   50.409   4.8738   33.810   6.3359   24.726   9.4096   41.345   8.5699   42.101   8.8396   55.547   6.0032 -13.44575 10.68541 
1 1 1   -5   16    3 o   46.317   5.2884   28.701   6.2821   18.002   9.5536   36.851   8.3382   35.817   9.8886   52.343   6.2217 -16.52567 11.68311 
1 1 1   -5   16    4 o  166.244   3.6060  362.958   15.655  358.928   22.682  366.625   21.635  164.781   5.2708  166.651   4.9712 -1.869598 7.245289 
1 1 1   -5   16    5 o  174.152   3.6514  398.469   16.607  394.489   24.031  402.107   22.975  172.682   5.3288  174.460   5.0428 -1.777542 7.336582 
1 1 1   -5   16    6 o  120.937   3.2908  191.993   10.393  184.720   16.944  196.380   13.160  118.067   5.4953  122.127   4.1262 -4.059158 6.871902 
1 1 1   -5   16    7 o   14.377   5.9526   0.7836   3.6510   2.6884   8.9136   0.3997   4.0022   22.656   9.3330   14.609   6.1532 8.046924 11.17886 
1 1 1   -5   16    8 f   13.744   5.8887  -0.1010   3.7746   6.1457   9.5360  -1.2616   4.1103   25.530   9.9396   13.402   5.9341 12.12735 11.57623 
1 1 1   -5   16    9 o   13.065   5.7714  -1.0958   3.8660   6.5493   9.8762  -2.4793   4.2013   26.013   10.119   12.696   5.7771 13.31604 11.65180 
1 1 1   -5   16   10 o   57.584   3.9596   43.983   5.9183   46.382   12.079   43.225   6.7892   57.717   8.2481   56.927   4.6062 0.7898331 9.447083 
1 1 1   -5   16   11 o   36.100   5.1496   17.710   4.7172   37.455   10.867   13.127   5.2363   51.558   8.3573   30.585   6.7376 20.97262 10.73504 
1 1 1   -5   16   12 o   25.869   6.2251   9.4125   4.1546   4.1778   9.3118   10.713   4.6422   23.546   9.6004   27.550   6.5485 -4.004482 11.62116 
1 1 1   -5   16   13 o   74.741   3.6300   74.106   7.0854   60.685   11.949   81.383   8.7993   65.914   7.0511   77.952   4.3396 -12.03772 8.279540 
1 1 1   -5   16   14 o   45.662   4.4339   28.251   5.2207   15.557   9.4809   33.774   6.2544   31.910   10.129   49.784   4.8731 -17.87411 11.23990 
1 1 1   -5   16   15 o   40.629   9.2311   25.455   9.5719   25.455   9.5719   0.0000   0.0000   40.629   9.2311  ?   ?  0.000000 9.231087 
1 1 1   -5   16   18 o   19.541   6.1376   5.6073   3.4893   9.1534   6.0359   3.8275   4.2762   24.132   8.1087   17.632   6.7098 6.499800 10.52484 
1 1 1   -5   16   19 o   11.763   5.2032  -0.4229   3.1529  -2.2487   5.2214   0.6248   3.9554   13.744   6.3234   13.944   6.0025 -0.2000675 8.718693 
1 1 1   -5   16   20 o   19.218   7.4070   5.2311   5.2543   5.2311   5.2543   0.0000   0.0000   19.218   7.4070  ?   ?  0.000000 7.407008 
1 1 1   -5   16   21 o   14.871   6.0471   2.3172   3.6817  -0.4700   5.3050   4.9070   5.1137   14.481   6.5505   18.468   7.2534 -3.986771 9.773470 
1 1 1   -5   16   22 o   19.136   6.4199   5.9247   3.7835   1.9584   5.4798   9.5382   5.2304   16.038   6.9837   23.178   7.5396 -7.140413 10.27705 
1 1 1   -5   17    1 o   58.117   4.6864   44.833   7.0523   23.294   10.345   63.535   9.6394   40.556   9.8625   69.090   5.3850 -28.53334 11.23685 
1 1 1   -5   17    2 o  140.309   3.6013  258.665   13.196  244.239   19.022  272.046   18.321  135.829   5.3627  143.518   4.8882 -7.689301 7.256179 
1 1 1   -5   17    3 o   43.487   6.2096   25.651   6.8519   10.666   10.172   38.095   9.2703   29.475   10.494   52.977   6.8618 -23.50198 12.53845 
1 1 1   -5   17    4 o  102.382   3.8529  137.965   10.302  128.002   14.889  147.113   14.268   97.947   5.8476  105.384   5.1843 -7.437035 7.814788 
1 1 1   -5   17    5 o   65.255   3.7342   56.230   6.3372   52.426   11.966   57.713   7.4710   61.938   7.5539   65.981   4.3604 -4.042160 8.722089 
1 1 1   -5   17    6 o   81.764   3.5662   87.991   7.6150   76.191   13.116   93.991   9.3529   75.040   6.7654   84.259   4.2643 -9.218826 7.997222 
1 1 1   -5   17    7 o   43.039   4.8059   24.850   5.3094   15.414   10.453   28.131   6.1638   33.210   10.645   45.710   5.2593 -12.50020 11.87338 
1 1 1   -5   17    8 o   16.945   6.5223   2.6684   4.0698  -3.6002   9.3745   4.1242   4.5177   19.489   8.7715   19.107   6.9684 0.3820705 11.20263 
1 1 1   -5   17    9 o   77.465   3.6837   79.251   7.4522   78.604   13.445   79.538   8.9534   75.827   6.8640   77.283   4.4551 -1.455879 8.183043 
1 1 1   -5   17   10 o   58.320   3.9697   45.295   6.0100   49.737   11.741   43.718   6.9962   59.593   7.7258   57.055   4.7383 2.538101 9.063046 
1 1 1   -5   17   11 o   21.113   6.1555   6.2193   3.6027   12.574   9.0689   5.0286   3.9257   29.625   9.9394   19.551   6.5396 10.07326 11.89778 
1 1 1   -5   17   12 o   13.223   5.6698   0.0750   3.5040  -3.1190   8.4770   0.7332   3.8481   18.194   8.2506   14.417   6.0508 3.776947 10.23155 
1 1 1   -5   17   13 o   25.568   10.057   7.8627   9.8452 -12.1495   13.899   28.013   13.947   20.133   9.5895   40.665   12.178 -20.53285 15.50063 
1 1 1   -5   17   15 o   61.577   3.9950   51.506   6.3896   36.785   10.438   60.328   8.0805   48.813   8.4971   66.176   4.7064 -17.36307 9.713424 
1 1 1   -5   17   16 o   42.300   8.4304   28.458   8.9859   28.458   8.9859   0.0000   0.0000   42.300   8.4304  ?   ?  0.000000 8.430383 
1 1 1   -5   17   17 o   8.2466   3.9807  -3.7116   2.5799 -10.4934   5.5278  -1.8230   2.9171   10.875   5.3690   10.214   4.7092 0.6611996 7.141650 
1 1 1   -5   17   18 o   19.252   6.2290   5.5837   3.5728   3.2464   5.5141   7.2750   4.6906   17.758   7.3307   21.525   7.1467 -3.767019 10.23791 
1 1 1   -5   17   19 o   24.604   5.9382   9.4100   3.7719   9.2728   5.8999   9.5048   4.9053   23.252   8.0135   23.908   7.2364 -0.6561508 10.79731 
1 1 1   -5   17   20 o   29.127   5.8529   13.280   4.2976   7.9110   5.9833   19.001   6.1767   21.343   7.9772   33.558   7.2590 -12.21508 10.78558 
1 1 1   -5   17   21 o   26.984   5.7934   11.542   3.9606   6.1132   5.5901   17.014   5.6121   19.347   7.5886   31.733   6.9633 -12.38538 10.29925 
1 1 1   -5   18    1 o   25.797   8.2316   8.9242   6.2558   15.633   9.2260   3.2142   8.5113   33.322   9.8881   22.549   9.1845 10.77293 13.49556 
1 1 1   -5   18    2 o   50.753   5.6497   34.694   7.3612   34.156   11.337   35.086   9.6790   49.200   9.1607   50.450   7.5809 -1.249649 11.89070 
1 1 1   -5   18    3 f   36.472   7.7585   18.670   7.1627   20.217   11.096   17.565   9.3782   37.439   10.771   35.054   9.8410 2.385056 14.58944 
1 1 1   -5   18    4 f   55.845   3.9557   41.355   5.7317   58.156   12.351   36.744   6.4706   65.167   7.3880   52.434   4.7778 12.73280 8.798256 
1 1 1   -5   18    5 o   50.745   4.2510   34.305   5.5816   17.102   10.804   40.568   6.5189   34.564   10.791   55.132   4.5689 -20.56755 11.71842 
1 1 1   -5   18    6 o  119.048   3.4460  186.846   10.713  170.280   17.116  197.516   13.737  112.502   5.8459  122.071   4.3092 -9.568489 7.262478 
1 1 1   -5   18    7 o   97.492   3.5981  125.569   9.1609   99.788   14.817  141.523   11.656   85.467   6.6917  103.234   4.3234 -17.76685 7.966857 
1 1 1   -5   18    8 o  103.572   3.5193  141.894   9.5189  117.793   15.374  156.877   12.122   92.823   6.3808  108.572   4.2753 -15.74892 7.680647 
1 1 1   -5   18    9 o   77.972   3.7397   80.766   7.6150   57.665   12.294   95.148   9.6999   63.907   7.5093   84.235   4.4249 -20.32770 8.716039 
1 1 1   -5   18   10 f   47.972   6.8909   32.641   8.3850   26.620   10.407   43.784   14.156   41.658   9.7402   53.119   10.576 -11.46066 14.37826 
1 1 1   -5   18   12 o   37.756   4.9760   19.775   4.7868   15.951   9.7008   21.006   5.5035   31.556   10.268   38.633   5.6196 -7.076859 11.70535 
1 1 1   -5   18   13 o   51.099   4.2472   35.673   5.6164   27.816   9.9054   39.396   6.8183   41.727   9.3247   53.301   4.9550 -11.57453 10.55948 
1 1 1   -5   18   14 o   19.183   6.5133   5.1978   3.8948   5.0714   8.1286   5.2354   4.4374   21.627   8.9112   19.486   6.9318 2.140352 11.28974 
1 1 1   -5   18   15 o   51.477   4.2083   36.694   5.6079   12.153   7.8656   62.067   7.9978   26.847   9.2526   66.648   4.6236 -39.80054 10.34352 
1 1 1   -5   18   16 o   28.013   5.6050   11.688   3.9573   9.5741   6.6817   12.830   4.9113   24.050   8.5112   28.681   6.6812 -4.631636 10.82032 
1 1 1   -5   18   17 o   13.182   5.7176   0.4196   3.6438   10.511   10.146  -1.0748   3.9043   24.400   9.9931   12.409   5.6158 11.99056 11.46296 
1 1 1   -5   18   18 o   25.044   6.2919   10.061   4.1099  -3.2659   5.6840   24.663   5.9497   13.438   6.3198   40.075   5.8578 -26.63783 8.617073 
1 1 1   -5   18   19 o   20.206   6.3587   6.7177   3.7432   1.7207   5.5142   10.988   5.0977   15.848   6.9504   24.974   7.3340 -9.125971 10.10422 
1 1 1   -5   18   20 o   14.777   6.0360   2.4975   3.6894  -1.5547   5.1842   6.6559   5.2516   13.404   6.2142   19.678   7.4483 -6.273930 9.700189 
1 1 1   -5   19    1 o   82.006   6.6816   91.335   14.185   91.335   14.185   0.0000   0.0000   82.006   6.6816  ?   ?  0.000000 6.681649 
1 1 1   -5   19    2 o  121.411   3.9190  194.857   12.426  193.506   18.080  196.066   17.106  120.140   5.7626  121.120   5.4079 -0.9801407 7.902768 
1 1 1   -5   19    3 o   81.126   3.6254   86.912   7.6808   67.031   12.746   98.246   9.6244   69.841   7.0866   86.064   4.2821 -16.22253 8.279887 
1 1 1   -5   19    4 o   44.213   4.7661   26.350   5.4161   3.3546   9.9673   35.985   6.4516   23.633   9.8139   51.721   4.8325 -28.08798 10.93921 
1 1 1   -5   19    5 o   28.187   6.3362   11.206   4.5507   2.2170   9.8021   13.675   5.1380   22.691   9.5972   31.144   6.5260 -8.452906 11.60582 
1 1 1   -5   19    6 o   55.422   4.3284   41.241   6.2150   21.753   11.101   50.138   7.5008   37.635   10.756   60.977   4.7478 -23.34210 11.75760 
1 1 1   -5   19    7 f   28.943   12.319   6.7771   16.325   6.7771   16.325   0.0000   0.0000   28.943   12.319  ?   ?  0.000000 12.31944 
1 1 1   -5   19    9 o   42.048   4.6112   24.200   4.9804   6.9854   9.9124   30.014   5.7602   24.904   9.9942   46.797   4.7804 -21.89322 11.07869 
1 1 1   -5   19   10 o   16.620   6.0220   3.3783   3.3660   9.9018   8.8633   2.2790   3.6386   26.291   9.7322   15.567   6.1170 10.72372 11.49490 
1 1 1   -5   19   11 o   29.827   5.7631   12.823   4.3266   1.8477   9.0867   16.041   4.9201   20.711   9.0059   33.399   5.8544 -12.68798 10.74150 
1 1 1   -5   19   12 o   12.433   5.4091  -0.0859   3.2812   6.0002   7.9135  -1.3494   3.6058   22.161   8.9171   11.981   5.4117 10.18033 10.43076 
1 1 1   -5   19   13 o   42.984   4.5107   25.844   4.9879   23.435   7.9710   27.395   6.3946   38.130   8.2448   43.377   5.7894 -5.246944 10.07440 
1 1 1   -5   19   14 o   26.847   5.9729   10.901   4.0797   3.0693   6.0808   17.311   5.5016   18.179   7.6168   33.640   6.4976 -15.46087 10.01169 
1 1 1   -5   19   15 o   15.816   6.1087   3.0373   3.5795  -7.0386   5.4527   10.668   4.7452   11.777   5.7096   25.779   6.9085 -14.00146 8.962478 
1 1 1   -5   19   16 o   23.024   6.4485   8.5293   4.0317   7.1917   5.8614   9.7305   5.5545   20.996   7.8860   23.737   7.7720 -2.741398 11.07222 
1 1 1   -5   19   17 o   41.054   6.3078   26.831   6.5464   0.0000   0.0000   26.831   6.5464  ?   ?    41.054   6.3078 0.000000 6.307774 
1 1 1   -5   19   18 o   14.688   6.0270   2.3812   3.6994   3.7438   5.7933   1.4431   4.8071   17.345   7.3594   14.915   6.5168 2.429260 9.829974 
1 1 1   -5   20    1 o   78.479   4.4866   82.449   9.1570   88.844   13.787   77.402   12.249   80.334   6.6311   75.140   6.3002 5.193443 9.146832 
1 1 1   -5   20    2 o   78.050   3.6901   80.837   7.5214   49.614   12.538   98.391   9.4008   58.771   8.4088   85.909   4.1902 -27.13840 9.394984 
1 1 1   -5   20    3 o   22.580   6.7838   7.1776   4.3226   9.1478   10.151   6.7412   4.7775   27.117   10.333   22.153   7.2058 4.963249 12.59757 
1 1 1   -5   20    6 o   37.848   4.9582   19.786   4.7828   10.451   10.770   22.080   5.3381   27.676   10.621   39.884   5.2528 -12.20823 11.84854 
1 1 1   -5   20    7 o   50.536   4.1938   34.679   5.4848   29.126   10.622   36.697   6.4046   42.903   9.7074   51.695   4.7988 -8.792870 10.82870 
1 1 1   -5   20    8 o   17.956   6.0818   4.3571   3.3958   8.4630   9.2166   3.7122   3.6527   25.134   9.7756   17.271   6.2710 7.862688 11.61408 
1 1 1   -5   20    9 o   35.510   5.1161   17.778   4.6075   3.7549   8.6292   23.370   5.4493   21.349   9.0157   40.719   5.2465 -19.36983 10.43116 
1 1 1   -5   20   10 o   35.445   5.2781   17.959   4.7366   9.3010   8.7793   21.513   5.6257   24.859   9.5764   38.546   5.7657 -13.68719 11.17815 
1 1 1   -5   20   11 o   38.920   4.8449   21.476   4.8178   6.9526   7.5302   31.541   6.2688   22.297   8.7877   46.992   5.1950 -24.69527 10.20844 
1 1 1   -5   20   12 o   26.662   5.7615   10.672   3.8945   6.0410   5.9941   14.054   5.1233   20.587   7.9178   30.069   6.6963 -9.481630 10.36973 
1 1 1   -5   20   13 o   23.305   6.0605   8.4062   3.7232   11.509   6.2578   6.7062   4.6323   25.862   8.2309   20.698   7.1025 5.163172 10.87170 
1 1 1   -5   20   14 o   23.220   8.0304   9.3371   5.9274   9.3371   5.9274   0.0000   0.0000   23.220   8.0304  ?   ?  0.000000 8.030443 
1 1 1   -5   20   15 o   18.571   6.3711   5.4704   3.7273   13.129   5.9712   0.5811   4.7709   26.912   7.9472   14.443   6.3940 12.46969 10.20008 
1 1 1   -5   20   16 o   25.128   6.5487   10.636   4.3411   7.2488   6.0959   14.121   6.1834   20.285   7.9333   27.340   8.0910 -7.055031 11.33145 
1 1 1   -5   20   17 o   18.239   6.9362   5.4573   4.5678  -0.7736   6.1178   13.306   6.8665   14.661   6.7806   25.417   8.6481 -10.75595 10.98934 
1 1 1   -5   21    2 o   38.658   6.0926   21.169   5.9473   26.091   16.114   20.393   6.3991   38.462   13.244   37.602   6.7653 0.8599663 14.87183 
1 1 1   -5   21    3 o   81.568   3.6683   89.045   7.8142   80.947   13.773   92.889   9.4891   75.051   7.1122   82.761   4.4063 -7.710236 8.366560 
1 1 1   -5   21    4 o   18.523   6.3657   4.5842   3.7218   8.8904   9.7868   3.8561   4.0241   25.861   10.069   17.825   6.5652 8.036133 12.02045 
1 1 1   -5   21    5 f   25.925   6.1347   9.8251   4.0887   7.9764   8.8135   10.332   4.6154   24.556   9.5570   26.392   6.6881 -1.836260 11.66477 
1 1 1   -5   21    6 o   25.393   6.2831   9.5361   4.1439   9.4426   8.9290   9.5618   4.6782   25.468   9.6947   25.219   6.9022 0.2485123 11.90075 
1 1 1   -5   21    7 o   24.478   6.5866   9.0379   4.3030  -0.9466   8.3583   12.638   5.0193   18.306   8.2568   28.898   6.7695 -10.59178 10.67713 
1 1 1   -5   21    8 o   14.994   5.9324   2.2320   3.4441  -4.8116   7.0975   4.4015   3.9390   15.052   7.0734   18.054   6.5186 -3.002492 9.619052 
1 1 1   -5   21    9 f   28.234   5.7820   11.876   4.1198  -3.0832   6.5961   21.444   5.2752   15.095   7.0022   38.432   5.4053 -23.33767 8.845770 
1 1 1   -5   21   10 o   28.579   5.6691   12.228   4.0818   3.7342   6.5187   17.706   5.2351   18.881   7.8966   34.227   6.0796 -15.34572 9.965869 
1 1 1   -5   21   11 o   21.925   6.3781   7.5600   3.8717   7.3713   6.1399   7.6846   4.9886   21.526   8.0740   21.804   7.3715 -0.2780590 10.93288 
1 1 1   -5   21   12 o   26.101   5.9585   10.638   3.9721   9.2014   6.0160   11.748   5.2888   22.987   8.0822   26.326   7.3901 -3.339508 10.95153 
1 1 1   -5   21   13 o   18.083   6.4440   5.1066   3.8365   1.2231   5.7002   8.3225   5.1872   15.767   6.9844   21.829   7.5144 -6.061604 10.25909 
1 1 1   -5   21   14 o   11.680   5.3429  -1.0822   3.6551   1.8630   5.6237  -3.2363   4.8095   15.878   6.9900   12.088   5.7238 3.789982 9.034480 
1 1 1   -5   21   15 f   28.552   6.1158   13.374   4.4228   4.0073   6.0215   24.347   6.5175   17.449   7.4558   37.876   6.8408 -20.42719 10.11860 
1 1 1   -5   22    1 o   26.175   6.0014   10.001   4.0148   0.8301   8.8169   12.400   4.5095   19.938   8.7655   29.161   6.1167 -9.222397 10.68869 
1 1 1   -5   22    2 o   21.192   6.5787   6.5629   4.0221   11.484   9.0464   5.3504   4.4904   27.087   9.8636   19.774   6.9796 7.312555 12.08324 
1 1 1   -5   22    3 o   48.681   4.4332   32.746   5.5743   27.819   10.287   34.795   6.6324   40.748   9.7892   49.701   5.1863 -8.953430 11.07815 
1 1 1   -5   22    4 o   42.220   4.6726   24.954   5.0655   13.163   9.2423   30.017   6.0562   27.885   9.9950   46.043   5.1235 -18.15795 11.23161 
1 1 1   -5   22    5 o   28.530   6.1315   12.190   4.4324  -3.1449   7.8647   19.328   5.3658   16.580   7.6753   36.297   5.8603 -19.71677 9.656735 
1 1 1   -5   22    6 f   38.502   4.5199   20.897   4.4582   15.346   7.2155   24.325   5.6700   30.034   8.6984   40.933   5.4387 -10.89897 10.25879 
1 1 1   -5   22    7 o   16.021   6.1029   3.1684   3.5398  -3.9368   6.0829   6.8066   4.3528   13.968   6.5592   20.970   6.8808 -7.002298 9.506220 
1 1 1   -5   22    8 o   32.029   5.0972   15.025   4.1206   11.550   6.4889   17.373   5.3342   25.775   8.3985   33.571   6.3161 -7.796494 10.50850 
1 1 1   -5   22    9 o   17.274   6.3501   4.2349   3.7621  -1.4040   5.8056   8.3171   4.9397   14.664   6.7174   22.426   7.3286 -7.762468 9.941436 
1 1 1   -5   22   10 o   18.882   6.4275   5.6075   3.7930   4.3737   5.5511   6.6878   5.1947   18.168   7.4107   20.250   7.4591 -2.082239 10.51460 
1 1 1   -5   22   11 o   31.705   5.4495   15.471   4.3494   5.9929   5.8204   27.457   6.5452   19.348   7.6939   41.501   6.2316 -22.15275 9.900961 
1 1 1   -5   22   12 f   28.551   6.1814   13.356   4.4753   1.9177   6.1489   26.240   6.5260   16.238   7.2206   39.928   6.4807 -23.68990 9.702374 
1 1 1   -5   22   13 o   11.321   5.3120  -2.3062   3.9769 -11.9592   5.5825   7.6406   5.6669   10.070   5.0399   20.358   7.7296 -10.28800 9.227553 
1 1 1   -5   23    1 o   31.929   5.4130   14.838   4.3524   14.899   7.7162   14.809   5.2709   29.456   9.1068   31.096   6.6891 -1.640160 11.29942 
1 1 1   -5   23    2 o   15.773   6.1921   2.7385   3.7249   4.9714   6.7650   1.7670   4.4623   20.186   8.2013   15.615   6.5323 4.570771 10.48488 
1 1 1   -5   23    3 f   11.784   5.3060  -0.9896   3.4349  -8.9121   6.2405   2.4537   4.1141   12.277   5.9869   15.810   6.4055 -3.533245 8.767755 
1 1 1   -5   23    4 o   10.577   4.9137  -2.1823   3.2657  -3.6161   6.2093  -1.6340   3.8396   14.205   6.6566   11.963   5.4740 2.241749 8.618239 
1 1 1   -5   23    5 o   17.428   6.1241   4.3983   3.4539   6.2350   6.1942   3.5696   4.1607   20.496   8.0023   16.844   6.5634 3.652456 10.34964 
1 1 1   -5   23    6 o   19.719   6.3192   6.0786   3.6837   7.4096   5.9393   5.2466   4.6959   21.333   7.9528   18.834   7.0617 2.498041 10.63556 
1 1 1   -5   23    7 o   23.144   6.5147   8.7222   4.1042   1.1358   5.9958   15.411   5.6299   16.161   7.1608   30.341   7.2113 -14.17969 10.16269 
1 1 1   -5   23    8 o   37.113   5.0545   20.634   4.7715   9.2439   6.5911   33.177   6.9164   22.364   8.3698   46.193   5.8656 -23.82920 10.22054 
1 1 1   -5   23    9 o   15.543   6.1314   3.2089   3.6689  -4.5137   5.2921   10.355   5.0909   12.149   5.8222   23.980   7.3943 -11.83070 9.411328 
1 1 1   -5   23   10 o   19.258   6.6427   6.3173   4.0545  -0.9261   5.4898   15.009   6.0137   13.965   6.4463   28.239   7.8638 -14.27366 10.16830 
1 1 1   -5   23   11 o   23.445   8.2535   11.182   6.2751   11.182   6.2751   0.0000   0.0000   23.445   8.2535  ?   ?  0.000000 8.253467 
1 1 1   -5   24    1 o   30.613   5.5325   14.072   4.2603   0.7225   6.2408   25.722   5.8301   16.393   7.2826   41.604   5.5009 -25.21050 9.126667 
1 1 1   -5   24    2 o   31.644   5.3551   14.987   4.2675   9.6840   6.2208   19.701   5.8652   23.542   8.2220   35.270   6.6106 -11.72780 10.54993 
1 1 1   -5   24    3 o   27.322   5.9438   11.664   4.1203   8.7555   6.1339   14.055   5.5621   22.412   8.1280   28.814   7.3639 -6.402184 10.96777 
1 1 1   -5   24    4 o   43.118   4.2724   26.719   4.7475   12.443   6.4759   43.308   6.9805   25.773   8.3897   54.098   4.9974 -28.32557 9.765299 
1 1 1   -5   24    5 o   22.883   6.4112   8.6936   3.9845   2.2159   5.3677   16.643   5.9465   16.065   6.9536   30.848   7.4626 -14.78273 10.20019 
1 1 1   -5   24    6 o   10.838   5.0822  -2.3290   3.6308  -4.4196   5.3272  -0.5154   4.9617   12.212   5.8493   13.733   6.2602 -1.521512 8.567644 
1 1 1   -5   24    7 o   23.575   8.1445   10.958   6.0962   10.958   6.0962   0.0000   0.0000   23.575   8.1445  ?   ?  0.000000 8.144508 
1 1 1   -5   24    8 o   20.434   6.5520   7.2527   3.9597   5.7124   5.6592   8.7300   5.5423   18.503   7.5070   21.383   7.7306 -2.880833 10.77571 
1 1 1   -5   25    1 o   15.333   6.2273   2.8191   3.8986  -5.9507   5.4886   11.749   5.5386   11.860   5.7446   25.352   7.6930 -13.49195 9.601130 
1 1 1   -5   25    2 o   8.7596   4.3023  -5.7078   3.3998  -4.9198   4.9982  -6.3864   4.6382   11.568   5.5731   10.497   5.1283 1.070923 7.573544 
1 1 1   -5   25    3 o   19.544   7.7359   6.6956   5.8589   6.6956   5.8589   0.0000   0.0000   19.544   7.7359  ?   ?  0.000000 7.735949 
1 1 1   -5   25    4 o   11.338   5.2206  -1.2548   3.5685   2.6473   5.3741  -4.3322   4.7724   16.023   6.9466   11.430   5.4912 4.592638 8.854874 
1 1 1   -5   25    5 o   25.436   6.2514   10.950   4.1230   14.134   6.2537   8.5020   5.4835   26.541   8.1973   21.074   7.6786 5.467022 11.23191 
1 1 1   -4  -26    1 o   20.555   6.7949   6.9513   4.2418   11.680   6.0622   2.4156   5.9374   25.336   8.1053   16.859   7.3053 8.476883 10.91157 
1 1 1   -4  -26    2 o   21.570   6.6432   7.6282   4.1106   9.4426   5.6154   5.5334   6.0336   23.178   7.8209   19.354   7.7865 3.824436 11.03618 
1 1 1   -4  -26    3 o   20.401   6.7600   6.7559   4.1975   7.4830   5.5831   5.8105   6.3659   21.130   7.7405   19.746   7.9793 1.384016 11.11687 
1 1 1   -4  -26    4 o   22.002   6.7848   7.9549   4.2861   13.677   6.1873   2.6753   5.9431   27.724   8.0623   17.172   7.3741 10.55139 10.92602 
1 1 1   -4  -26    5 o   14.713   6.1665   1.7967   3.9874   5.7714   5.3494  -3.1729   5.9815   19.451   7.4802   13.874   6.5115 5.577533 9.917311 
1 1 1   -4  -26    6 o   36.483   5.0810   19.674   4.7096   25.751   6.7701   13.974   6.5559   40.237   6.6769   27.818   8.3538 12.41924 10.69424 
1 1 1   -4  -26    7 o   30.317   5.8554   14.159   4.4681   22.297   6.4976   6.8597   6.1540   37.141   6.9546   20.721   8.0078 16.42024 10.60616 
1 1 1   -4  -26    8 o   13.038   5.7515   0.0595   3.8262   3.8412   5.3790  -3.8137   5.4437   17.762   7.2757   12.952   6.1199 4.810144 9.507333 
1 1 1   -4  -26    9 o   18.441   6.5230   5.1670   3.9241   10.198   5.5431   0.1123   5.5560   24.306   7.7477   15.200   6.8037 9.106111 10.31104 
1 1 1   -4  -26   10 o   24.708   9.6381   11.704   8.9796   11.704   8.9796   0.0000   0.0000   24.708   9.6381  ?   ?  0.000000 9.638146 
1 1 1   -4  -25    1 o   21.438   8.1055   7.3083   6.2149   0.0000   0.0000   7.3083   6.2149  ?   ?    21.438   8.1055 0.000000 8.105498 
1 1 1   -4  -25    2 o   15.076   6.2289   1.9727   3.9861   0.3851   5.5376   3.6799   5.7424   15.560   6.8887   18.151   7.4857 -2.591403 10.17300 
1 1 1   -4  -25    3 o   16.643   6.4117   3.4746   3.9356   9.7324   5.4444  -3.3742   5.6957   24.257   7.6728   13.677   6.3982 10.58076 9.990447 
1 1 1   -4  -25    4 o   14.983   6.1715   1.9124   3.8971   1.8338   5.2239   2.0111   5.8522   16.351   6.9645   17.084   7.3265 -0.7335129 10.10847 
1 1 1   -4  -25    5 o   16.857   6.4296   3.6087   3.9322   4.4031   5.2556   2.5985   5.9265   18.609   7.3392   17.615   7.4570 0.9946785 10.46286 
1 1 1   -4  -25    6 o   19.948   6.7089   6.0239   4.1319   9.4490   5.6616   2.1205   6.0440   24.021   7.8457   17.394   7.4520 6.626863 10.82067 
1 1 1   -4  -25    7 o   11.665   5.4848  -3.4073   4.2774  -2.6775   4.8556  -5.9356   9.0382   12.954   6.0086   16.348   7.7714 -3.393963 9.823317 
1 1 1   -4  -25    9 o   16.969   6.2682   3.8620   3.6728   5.2395   5.2034   2.4943   5.1849   19.384   7.3956   16.866   7.0472 2.518318 10.21556 
1 1 1   -4  -25   10 o   30.092   5.4214   13.395   4.1038   17.085   5.9191   9.9794   5.6946   32.776   7.1189   24.538   7.8562 8.238829 10.60185 
1 1 1   -4  -25   11 o   19.509   6.4548   5.7819   3.8275   3.4631   5.1902   8.5461   5.6669   17.633   7.1760   22.872   7.8553 -5.238918 10.63958 
1 1 1   -4  -25   12 o   13.901   5.8034   1.3472   3.5120   10.036   5.1334  -6.2979   4.8153   24.733   7.3841   11.132   5.3891 13.60082 9.141541 
1 1 1   -4  -25   13 o   22.611   6.3566   8.0342   3.9100   12.478   5.7272   4.1552   5.3511   27.252   7.7045   18.264   7.3383 8.988308 10.64000 
1 1 1   -4  -25   14 o   39.951   4.2885   22.611   4.4044   27.523   6.1294   17.367   6.3330   43.009   5.5892   32.336   7.6238 10.67350 9.453122 
1 1 1   -4  -25   15 o   19.613   6.3165   5.9490   3.6771   7.3062   5.0710   4.4443   5.3396   21.307   7.4244   18.451   7.3593 2.855494 10.45372 
1 1 1   -4  -25   16 o   11.079   5.0866  -1.6064   3.3545   3.7153   4.6841  -7.2087   4.8061   17.308   6.8961   10.712   5.2304 6.596001 8.655229 
1 1 1   -4  -24    1 o   17.998   6.4183   4.4496   3.8065   3.8101   4.7543   5.5917   6.3534   17.940   7.0089   20.649   8.0926 -2.708870 10.70584 
1 1 1   -4  -24    2 o   15.364   6.1574   2.2342   3.7569   4.1180   4.8898  -0.4801   5.8696   18.396   7.1300   15.772   7.0310 2.624295 10.01358 
1 1 1   -4  -24    3 o   35.200   5.0088   17.626   4.4746   22.382   5.9647   11.505   6.7671   39.058   6.0428   26.582   8.5697 12.47597 10.48596 
1 1 1   -4  -24    4 o   31.813   5.5736   14.690   4.4618   16.646   5.7800   11.806   7.0187   33.076   6.9140   26.911   8.7330 6.165279 11.13857 
1 1 1   -4  -24    6 o   49.642   4.2708   34.014   5.4828   49.702   7.9007   19.441   7.6149   59.378   5.1459   34.706   8.4750 24.67178 9.914907 
1 1 1   -4  -24    7 o   19.706   6.4656   5.6265   3.8433   3.3446   4.9566   9.0670   6.0862   17.802   7.0934   24.183   8.1423 -6.380865 10.79880 
1 1 1   -4  -24    8 o   17.424   6.4047   3.8986   3.8270   4.0850   4.8456   3.5897   6.2391   18.426   7.1100   19.109   7.8326 -0.6834087 10.57834 
1 1 1   -4  -24    9 o   13.129   5.7086   0.0301   3.6506   1.8259   4.5951  -3.0430   6.0110   16.015   6.6581   14.584   6.7368 1.430292 9.471732 
1 1 1   -4  -24   10 o   26.628   5.8990   10.498   3.9941   9.9492   5.1825   11.302   6.2683   25.269   7.3873   26.544   8.2082 -1.274733 11.04292 
1 1 1   -4  -24   11 o   15.782   5.9955   2.9005   3.4106   3.9125   4.4371   1.4392   5.3320   17.876   6.8272   16.508   7.0339 1.368479 9.802325 
1 1 1   -4  -24   12 o   25.755   5.7819   9.8274   3.7936   15.934   5.2925   3.3740   5.4405   32.566   6.4511   18.161   7.3632 14.40555 9.789497 
1 1 1   -4  -24   13 o   20.578   7.6694   5.9664   5.5227   0.0000   0.0000   5.9664   5.5227  ?   ?    20.578   7.6694 0.000000 7.669388 
1 1 1   -4  -24   14 o   16.323   6.0445   3.4005   3.4197   2.0987   4.5957   5.0154   5.1188   16.100   6.6730   19.330   7.3447 -3.230850 9.923353 
1 1 1   -4  -24   15 o   12.644   5.4612   0.2814   3.2967   1.1612   4.5044  -0.7336   4.8379   15.117   6.4536   14.145   6.3389 0.9715242 9.046087 
1 1 1   -4  -24   16 o   19.330   6.3116   5.6175   3.6641   12.127   5.1341  -1.1403   5.2310   27.550   7.0934   14.349   6.4964 13.20062 9.618729 
1 1 1   -4  -24   17 o   19.916   6.4888   6.0845   3.8735   8.1220   5.3914   3.9107   5.5688   22.403   7.6629   18.284   7.4361 4.119226 10.67780 
1 1 1   -4  -24   18 o   20.465   6.2496   6.4770   3.6468   7.1922   5.0724   5.7118   5.2468   21.301   7.4252   19.740   7.4514 1.560963 10.51935 
1 1 1   -4  -24   19 o   26.798   5.7826   10.938   3.9281   10.081   5.5419   11.803   5.5686   24.496   7.7404   26.542   7.6283 -2.046631 10.86765 
1 1 1   -4  -23    1 o   10.530   4.9746  -3.6396   3.5951  -3.2051   4.1239  -5.0155   7.3379   11.761   5.4829   15.532   7.2649 -3.770879 9.101721 
1 1 1   -4  -23    3 o   49.999   11.054   42.127   14.049   0.0000   0.0000   42.127   14.049  ?   ?    49.999   11.054 0.000000 11.05354 
1 1 1   -4  -23    4 o   39.716   4.8392   21.880   4.9154   21.983   6.0278   21.677   8.4919   39.171   6.0903   37.160   8.8731 2.011753 10.76211 
1 1 1   -4  -23    5 o   40.176   4.8316   22.361   4.9677   36.103   6.5881   4.2509   7.5633   51.067   5.0043   21.147   8.6407 29.91969 9.985234 
1 1 1   -4  -23    6 o   44.894   4.5054   27.654   5.2110   30.636   6.5210   22.385   8.6679   46.777   5.4397   37.808   8.9225 8.969254 10.44991 
1 1 1   -4  -23    7 o   24.204   6.1556   8.5480   3.8999   8.6196   4.5723   8.3570   7.4709   24.150   6.9037   24.400   8.9516 -0.2496223 11.30457 
1 1 1   -4  -23    8 o   27.934   5.8863   11.270   4.1586   10.743   5.0658   12.359   7.2826   26.807   7.1171   28.199   8.8685 -1.391996 11.37113 
1 1 1   -4  -23    9 o   42.446   4.3240   24.680   4.7262   26.863   5.9137   20.823   7.8628   43.822   5.2733   36.710   8.3854 7.111835 9.905722 
1 1 1   -4  -23   10 o   32.368   5.1462   14.758   4.2045   19.093   5.1192   5.7715   7.3703   36.722   5.5080   22.079   8.6964 14.64296 10.29393 
1 1 1   -4  -23   11 o   52.932   3.7804   37.930   5.1914   52.529   7.1976   22.102   7.4949   61.905   4.4825   38.135   7.7890 23.76989 8.986771 
1 1 1   -4  -23   12 o   13.148   5.5148   0.7418   3.1935  -0.9091   3.8370   4.4629   5.7607   12.781   5.6923   19.729   7.7132 -6.948044 9.586274 
1 1 1   -4  -23   13 o   16.789   5.9837   3.6403   3.3081   6.2036   4.3099  -0.0355   5.1611   20.742   6.8488   15.391   6.7377 5.351530 9.607434 
1 1 1   -4  -23   14 o   12.731   5.3900   0.5406   3.0967  -0.4913   3.8065   2.5602   5.3253   13.006   5.7369   17.544   7.2189 -4.538623 9.220890 
1 1 1   -4  -23   15 o   41.989   3.9375   24.166   4.2673   32.127   5.8425   15.063   6.2475   47.990   4.7230   31.003   7.7401 16.98678 9.067332 
1 1 1   -4  -23   16 o   24.022   6.0212   8.6024   3.7700   16.224   5.1059  -0.5329   5.5902   33.150   6.1234   15.464   6.8801 17.68624 9.210401 
1 1 1   -4  -23   17 o   43.947   3.8254   26.513   4.3465   39.902   6.4623   15.452   5.8736   53.359   4.6849   31.452   7.2928 21.90748 8.667956 
1 1 1   -4  -23   18 o   17.642   6.0981   4.3924   3.4177   2.1432   4.7283   6.8535   4.9459   16.260   6.7564   21.243   7.3361 -4.982664 9.973358 
1 1 1   -4  -23   20 o   16.912   7.6928  -0.7750   7.4429   0.0000   0.0000  -0.7750   7.4429  ?   ?    16.912   7.6928 0.000000 7.692808 
1 1 1   -4  -23   21 o   10.391   4.8048  -1.8959   3.0695   0.9398   4.2308  -5.0473   4.4601   14.471   6.2182   11.109   5.3293 3.361731 8.189503 
1 1 1   -4  -22    1 o   23.345   6.9015   7.8499   4.5010   6.6496   5.2294   11.281   8.8410   22.054   7.5468   27.835   9.7969 -5.781834 12.36664 
1 1 1   -4  -22    2 o   21.341   6.8436   6.3479   4.3199   11.040   5.0283  -6.8744   8.4410   27.528   6.9835   16.465   7.7301 11.06237 10.41752 
1 1 1   -4  -22    3 o   54.727   4.3454   40.465   6.1594   51.581   7.7118   20.881   10.236   61.593   4.8332   36.471   10.296 25.12149 11.37415 
1 1 1   -4  -22    4 o   62.045   4.0529   51.706   6.5309   69.204   8.5292   26.906   10.154   71.546   4.5891   41.991   9.4836 29.55515 10.53557 
1 1 1   -4  -22    5 o   32.495   5.7345   14.822   4.6885   13.890   5.4919   17.326   9.0032   30.983   6.9577   33.590   9.7130 -2.606737 11.94785 
1 1 1   -4  -22    6 o   40.906   4.8140   22.869   5.0441   24.544   6.0477   19.042   9.1433   42.057   5.6492   35.202   9.6556 6.854755 11.18675 
1 1 1   -4  -22    7 o   38.302   5.0021   20.157   4.8840   23.690   5.8248   11.791   8.9625   41.356   5.5318   28.527   9.8741 12.82978 11.31809 
1 1 1   -4  -22    8 f   50.776   4.2688   34.800   5.6081   36.623   6.8369   31.052   9.8047   51.733   5.1281   45.832   8.5048 5.901627 9.931207 
1 1 1   -4  -22    9 o   30.073   5.2806   12.625   3.9959   14.442   4.7072   7.9385   7.5595   32.002   5.8479   24.589   9.0071 7.412447 10.73899 
1 1 1   -4  -22   10 o   25.803   5.8818   9.4970   3.8754   6.2867   4.4528   19.524   7.8693   21.310   6.9578   36.047   8.4980 -14.73640 10.98308 
1 1 1   -4  -22   11 o   40.623   4.4560   22.486   4.6496   25.330   5.5650   15.910   8.4620   42.892   5.0659   32.111   9.4545 10.78177 10.72619 
1 1 1   -4  -22   12 o   40.201   4.4980   22.076   4.6413   30.202   5.8102   7.7480   7.7154   46.954   4.8060   24.315   9.0643 22.63972 10.25964 
1 1 1   -4  -22   13 o   32.741   5.0246   14.934   4.1590   15.724   4.9500   13.038   7.6695   33.235   5.9202   29.123   9.0916 4.112459 10.84929 
1 1 1   -4  -22   14 o   38.657   4.3179   20.453   4.2845   20.923   5.1924   19.452   7.5844   38.679   5.2782   35.651   8.3012 3.028023 9.837118 
1 1 1   -4  -22   15 o   31.599   4.8252   13.941   3.8556   17.557   4.9307   8.2491   6.1857   35.198   5.5477   23.833   8.2058 11.36580 9.905130 
1 1 1   -4  -22   16 o   23.762   5.4250   8.1415   3.2924   9.8111   4.1213   5.1966   5.4736   25.840   6.1890   20.262   7.6187 5.577589 9.815704 
1 1 1   -4  -22   18 o   39.887   4.0756   21.868   4.1858   38.425   6.0017   6.1878   5.8408   52.777   4.3944   21.254   7.8939 31.52273 9.034628 
1 1 1   -4  -22   19 o   16.818   5.9639   3.7566   3.2823   7.5772   4.5244  -0.4878   4.7688   22.368   6.9830   14.409   6.3851 7.959697 9.462113 
1 1 1   -4  -22   20 o   13.024   5.4070   1.0296   3.0245   0.8886   3.9690   1.2248   4.6706   14.283   6.0770   15.480   6.5893 -1.196609 8.963704 
1 1 1   -4  -22   21 f   27.191   5.2250   10.818   3.5756   18.611   5.2425   4.0411   4.8891   35.412   5.8748   18.130   7.1008 17.28252 9.215987 
1 1 1   -4  -22   22 o   11.902   5.1687   0.0853   2.9855  -2.5981   4.0959   3.1270   4.3608   11.821   5.4952   16.708   6.6548 -4.887162 8.630401 
1 1 1   -4  -21    1 o   36.702   6.7938   19.060   6.2719   19.060   6.2719   0.0000   0.0000   36.702   6.7938  ?   ?  0.000000 6.793848 
1 1 1   -4  -21    2 o   58.944   4.1884   46.503   6.4054   55.924   8.0308   30.030   10.619   64.426   4.8078   45.093   9.3254 19.33283 10.49181 
1 1 1   -4  -21    3 o   41.156   5.0522   23.054   5.3162   25.109   6.4695   18.783   9.3286   42.649   5.9723   35.466   9.7633 7.183624 11.44510 
1 1 1   -4  -21    4 o   47.135   4.4570   29.882   5.4211   26.812   6.4766   37.064   9.9078   44.198   5.7471   51.225   7.6399 -7.026917 9.560169 
1 1 1   -4  -21    5 o   16.990   6.3979   3.0266   3.8627  -0.3956   4.3687   15.286   8.2685   14.392   6.2513   32.269   9.3017 -17.87699 11.20715 
1 1 1   -4  -21    6 o   54.958   4.0767   40.351   5.8094   49.530   7.3536   25.109   9.4757   60.714   4.6738   41.406   9.0183 19.30749 10.15745 
1 1 1   -4  -21    7 f   71.567   3.7557   68.080   6.9948   88.793   9.2128   39.887   10.748   81.524   4.3429   52.984   8.0185 28.54006 9.119039 
1 1 1   -4  -21    8 o   27.736   5.8956   10.793   4.1388   12.206   4.7810   6.5690   8.2674   29.390   6.4097   24.295   9.3095 5.094540 11.30266 
1 1 1   -4  -21    9 o   59.174   3.8595   46.685   5.9317   47.897   7.1762   44.072   10.539   59.669   4.6417   55.990   7.3880 3.679214 8.725169 
1 1 1   -4  -21   10 o   24.005   6.2787   8.1579   3.9811   10.778   4.5553  -0.3143   8.1911   27.548   6.4462   19.506   8.5151 8.041592 10.67992 
1 1 1   -4  -21   11 o   38.820   4.4904   20.411   4.4683   19.708   5.2957   22.149   8.3255   37.795   5.5288   38.888   8.4402 -1.092819 10.08983 
1 1 1   -4  -21   12 o   18.073   6.0595   4.2686   3.3706   3.6218   3.8327   6.4763   7.0809   17.607   6.4189   23.222   8.6783 -5.615053 10.79427 
1 1 1   -4  -21   13 o   46.998   3.9738   29.660   4.8316   32.111   5.8553   24.430   8.5529   48.668   4.6640   40.782   8.3126 7.886154 9.531696 
1 1 1   -4  -21   15 o   20.632   9.3658  -3.0945   10.960   0.0000   0.0000  -3.0945   10.960  ?   ?    20.632   9.3658 0.000000 9.365761 
1 1 1   -4  -21   16 o   26.353   5.0951   9.7597   3.3797   8.9622   3.8677   12.335   6.9509   24.961   6.0062   28.569   8.6068 -3.607866 10.49526 
1 1 1   -4  -21   17 o   21.091   5.8497   6.3884   3.3347   8.5783   3.9499   0.9543   6.2222   24.294   6.2039   17.615   7.5544 6.678888 9.775289 
1 1 1   -4  -21   19 o   26.746   4.8833   10.112   3.2852   11.572   4.2280   7.8881   5.2188   28.205   5.9284   23.090   7.5322 5.114943 9.585434 
1 1 1   -4  -21   20 o   30.634   4.2959   13.031   3.3423   13.016   4.2426   13.056   5.4263   30.017   5.6186   29.276   7.1574 0.7413597 9.099260 
1 1 1   -4  -21   21 o   17.651   5.6900   4.4143   2.9833   10.600   3.8859  -4.4651   4.6557   26.886   5.7108   11.905   5.6354 14.98113 8.023170 
1 1 1   -4  -21   22 o   11.653   4.9762   0.3107   2.6794   1.5203   3.6511  -1.1010   3.9442   14.456   5.9662   12.654   5.6930 1.801958 8.246598 
1 1 1   -4  -21   23 o   13.598   6.3147  -2.9703   5.3869  -2.9703   5.3869   0.0000   0.0000   13.598   6.3147  ?   ?  0.000000 6.314690 
1 1 1   -4  -20    1 o   61.664   4.0641   50.505   6.5080   56.188   8.0725   39.955   10.999   64.844   4.8012   53.429   8.1404 11.41459 9.450751 
1 1 1   -4  -20    2 f   98.148   5.8211  129.404   14.854   0.0000   0.0000  129.404   14.854  ?   ?    98.148   5.8211 0.000000 5.821139 
1 1 1   -4  -20    3 o   55.366   4.1405   40.743   5.9434   44.310   7.4211   34.365   9.9248   57.530   4.9889   49.650   7.9206 7.880512 9.360828 
1 1 1   -4  -20    4 o   52.336   4.1295   36.417   5.5983   35.889   6.7360   37.595   10.067   51.726   5.0510   52.112   7.6223 -0.3862381 9.144019 
1 1 1   -4  -20    5 o   35.135   5.2039   16.760   4.6305   14.396   5.4501   22.896   8.7800   32.138   6.7103   40.141   8.6319 -8.003338 10.93335 
1 1 1   -4  -20    6 o   56.658   3.9837   42.588   5.8570   47.346   7.3757   34.468   9.6363   59.553   4.7828   49.856   7.6450 9.697189 9.017856 
1 1 1   -4  -20    7 o   60.872   3.9396   49.119   6.2291   55.610   7.8453   38.047   10.247   64.592   4.6827   52.385   7.7214 12.20661 9.030362 
1 1 1   -4  -20    8 o   92.955   3.4284  113.803   8.3226  116.558   10.620  109.419   13.398   93.833   4.3338   90.295   5.7113 3.537804 7.169468 
1 1 1   -4  -20    9 o   35.616   4.9142   17.168   4.4491   15.484   5.0847   22.666   9.1898   33.501   6.0339   39.720   9.0599 -6.219841 10.88527 
1 1 1   -4  -20   10 o   60.451   3.7891   48.455   5.9517   54.450   7.3599   37.126   10.117   63.921   4.4364   51.597   7.7475 12.32410 8.927785 
1 1 1   -4  -20   11 o   13.163   5.7055  -0.3711   3.6235  -0.3711   3.6235   0.0000   0.0000   13.163   5.7055  ?   ?  0.000000 5.705477 
1 1 1   -4  -20   13 o   90.770   3.2000  108.728   7.5855  121.050   10.093   92.737   11.498   95.475   4.0481   82.900   5.3395 12.57487 6.700602 
1 1 1   -4  -20   14 o   80.775   3.1866   86.164   6.7219   88.423   8.6397   82.700   10.700   81.543   4.0571   78.216   5.2689 3.326767 6.649937 
1 1 1   -4  -20   15 o   23.822   5.5967   7.9831   3.4227   8.3420   3.8897   6.7523   7.2040   24.267   6.1345   23.617   8.7678 0.6500435 10.70073 
1 1 1   -4  -20   16 o   23.260   5.2050   7.5862   3.0828   6.3260   3.4225   13.005   7.0971   21.202   5.9424   29.701   8.6339 -8.498852 10.48125 
1 1 1   -4  -20   17 o   21.609   5.4017   6.5951   3.0400   7.8939   3.4533   2.1223   6.4085   23.593   5.6742   18.929   7.8657 4.663795 9.698764 
1 1 1   -4  -20   18 o   45.885   3.5168   28.197   4.1821   31.847   5.1075   20.771   7.2851   48.584   4.0628   37.584   7.6816 10.99942 8.689837 
1 1 1   -4  -20   19 o   34.404   4.0292   16.114   3.5516   18.924   4.2581   9.6909   6.4379   37.149   4.4794   25.626   8.3662 11.52386 9.489935 
1 1 1   -4  -20   20 o   59.706   3.9296   48.214   6.0930   48.214   6.0930   0.0000   0.0000   59.706   3.9296  ?   ?  0.000000 3.929623 
1 1 1   -4  -20   21 o   30.826   3.7232   12.968   2.9365   17.244   3.7241   5.9393   4.7747   35.455   4.0976   20.660   7.2039 14.79508 8.287675 
1 1 1   -4  -20   22 o   33.817   3.7516   15.625   3.2574   23.485   4.4449   6.5064   4.7875   41.336   4.1747   21.234   7.2212 20.10218 8.341084 
1 1 1   -4  -20   23 o   16.390   6.3066   3.0651   3.8040   0.0000   0.0000   3.0651   3.8040  ?   ?    16.390   6.3066 0.000000 6.306577 
1 1 1   -4  -19    1 f   89.691   3.0486  105.595   7.1409  109.574   10.526  102.202   9.7199   91.103   4.4241   88.027   4.2282 3.075920 6.119642 
1 1 1   -4  -19    2 o   48.731   5.1786   31.802   6.4894   31.802   6.4894   0.0000   0.0000   48.731   5.1786  ?   ?  0.000000 5.178577 
1 1 1   -4  -19    3 o   73.324   3.7445   70.912   7.1463   90.303   9.3738   44.000   11.043   82.629   4.3594   56.703   7.6529 25.92590 8.807467 
1 1 1   -4  -19    4 o   47.064   4.5420   29.502   5.5133   34.999   6.9474   20.151   9.0609   51.135   5.2783   37.715   9.2661 13.42070 10.66401 
1 1 1   -4  -19    5 o   88.951   3.4635  103.970   8.0456  122.228   10.777   80.980   12.093   96.285   4.2858   77.798   5.9984 18.48712 7.372222 
1 1 1   -4  -19    6 o  105.497   3.3464  146.185   9.2196  161.063   12.405  127.826   13.780  110.526   4.2978   98.048   5.4024 12.47742 6.903403 
1 1 1   -4  -19    7 o   77.041   3.4952   78.004   7.0321   82.840   9.0651   70.697   11.143   79.125   4.4044   72.680   5.9224 6.444489 7.380675 
1 1 1   -4  -19    8 o   48.235   4.1724   30.888   5.2041   33.725   6.2657   24.578   9.3446   50.282   4.8311   41.791   8.8383 8.491058 10.07250 
1 1 1   -4  -19   10 o   22.734   8.8649   4.6668   7.5943   0.0000   0.0000   4.6668   7.5943  ?   ?    22.734   8.8649 0.000000 8.864850 
1 1 1   -4  -19   11 o  119.215   3.2308  186.767   10.059  195.965   13.226  174.150   15.490  121.862   4.1560  114.548   5.1782 7.314133 6.639785 
1 1 1   -4  -19   12 o   22.772   5.8646   7.1816   3.5088   5.5803   3.9100   13.804   7.9516   20.516   6.5037   31.305   9.1500 -10.78926 11.22594 
1 1 1   -4  -19   13 o  108.471   3.1991  154.756   9.0623  176.803   12.129  126.896   13.635  115.700   4.0142   97.442   5.3788 18.25799 6.711624 
1 1 1   -4  -19   14 o   41.118   4.0459   22.570   4.2883   29.780   5.1940   7.1336   7.6003   47.233   4.2565   24.612   9.0289 22.62165 9.981925 
1 1 1   -4  -19   15 o   53.975   3.4493   38.603   4.8366   40.982   5.8527   33.479   8.5894   55.465   4.0689   49.178   6.8760 6.286652 7.989755 
1 1 1   -4  -19   16 o   51.008   3.5243   34.565   4.6659   44.172   5.7795   16.585   7.9066   57.597   3.8647   33.687   8.8665 23.91004 9.672144 
1 1 1   -4  -19   17 o   25.987   4.9858   9.3489   3.2606   8.4783   3.6903   12.448   6.9624   24.539   5.8424   29.288   8.5625 -4.748386 10.36583 
1 1 1   -4  -19   18 o   37.484   3.8005   18.862   3.6689   16.403   4.2020   26.749   7.5262   34.652   4.7697   43.557   6.8419 -8.905041 8.340356 
1 1 1   -4  -19   19 o   45.797   3.3948   27.979   4.0312   32.605   4.9597   18.974   6.9200   49.301   3.8836   36.110   7.5796 13.19123 8.516607 
1 1 1   -4  -19   20 o   11.461   4.6049   0.9044   2.1070   0.8234   2.3642   1.2170   4.6451   11.862   4.8372   15.971   6.6715 -4.108385 8.240602 
1 1 1   -4  -19   21 o   46.735   3.0458   29.130   3.6971   30.964   4.5943   25.761   6.2273   47.957   3.6969   42.828   5.7099 5.128757 6.802241 
1 1 1   -4  -19   22 o   42.802   5.5071   25.779   6.0130   0.0000   0.0000   25.779   6.0130  ?   ?    42.802   5.5071 0.000000 5.507110 
1 1 1   -4  -19   23 o   40.023   3.1343   21.522   3.2498   27.214   4.4405   14.958   4.7689   44.733   3.8383   32.156   5.8961 12.57748 7.035390 
1 1 1   -4  -19   24 o   26.969   6.3014   10.847   4.3581   0.0000   0.0000   10.847   4.3581  ?   ?    26.969   6.3014 0.000000 6.301426 
1 1 1   -4  -18    1 o  152.283   3.1990  304.198   12.722  305.829   18.361  302.693   17.644  152.314   4.6160  151.580   4.4571 0.7342377 6.416658 
1 1 1   -4  -18    2 f   64.503   3.1673   54.566   5.3353   51.887   7.6834   57.060   7.4144   62.558   4.7382   65.695   4.3462 -3.137066 6.429563 
1 1 1   -4  -18    3 o   67.416   4.2632   60.038   7.4671   0.0000   0.0000   60.038   7.4671  ?   ?    67.416   4.2632 0.000000 4.263244 
1 1 1   -4  -18    4 o   24.787   6.4494   8.4636   4.2147   7.8775   4.8948   10.144   8.2889   24.141   7.2111   28.145   9.5020 -4.004160 11.92847 
1 1 1   -4  -18    5 o   63.248   3.6794   52.707   6.0512   58.993   7.7737   43.041   9.6394   66.787   4.4830   56.522   6.6581 10.26545 8.026680 
1 1 1   -4  -18    8 o   55.150   3.7187   40.132   5.3246   40.921   6.6025   38.663   9.0052   55.542   4.5931   53.534   6.5797 2.007915 8.024228 
1 1 1   -4  -18    9 o   21.774   6.3070   6.4350   3.7931   5.4856   4.3771   9.2980   7.6009   20.780   6.9040   26.961   9.0992 -6.181080 11.42191 
1 1 1   -4  -18   10 o   23.813   5.8282   7.8163   3.5950   8.3511   4.1398   6.1762   7.2500   24.603   6.3871   23.807   8.8041 0.7955246 10.87691 
1 1 1   -4  -18   11 o   53.573   3.7434   37.911   5.2044   43.420   6.4204   27.354   8.8872   57.248   4.3264   44.484   7.9414 12.76328 9.043443 
1 1 1   -4  -18   12 o   71.827   3.2689   67.728   6.1319   70.068   7.6279   63.454   10.309   72.849   4.0251   68.904   5.7825 3.945267 7.045439 
1 1 1   -4  -18   13 o   45.060   3.7962   26.903   4.4256   24.535   5.1395   33.695   8.7046   42.852   4.6680   49.733   6.8869 -6.880703 8.319839 
1 1 1   -4  -18   14 o   65.340   3.2476   56.090   5.5416   58.325   6.8109   51.713   9.5319   66.419   3.9444   62.024   5.9580 4.394184 7.145307 
1 1 1   -4  -18   15 o   27.051   5.0318   10.009   3.4239   8.2233   3.8877   16.180   7.2281   24.338   6.1223   33.823   8.2555 -9.485054 10.27795 
1 1 1   -4  -18   16 o  127.078   3.0452  212.299   10.106  229.549   13.601  191.038   15.100  131.836   3.9505  119.938   4.8209 11.89793 6.232742 
1 1 1   -4  -18   17 o   58.460   3.1144   45.122   4.7376   43.466   5.6573   49.009   8.6684   57.218   3.8078   60.227   5.5745 -3.009308 6.750902 
1 1 1   -4  -18   18 o   18.183   5.4279   4.5082   2.7739   3.6086   3.0506   8.8028   6.6656   16.924   5.7643   25.482   8.5213 -8.557798 10.28786 
1 1 1   -4  -18   19 o   15.152   4.8849   3.0105   2.1987   1.2436   2.4086   11.844   5.3854   12.582   4.9664   28.742   7.1922 -16.16040 8.740293 
1 1 1   -4  -18   20 o   14.458   4.7049   2.7274   2.0367   1.9737   2.2399   6.3254   4.8937   13.374   4.9023   21.719   7.3012 -8.344967 8.794351 
1 1 1   -4  -18   21 o   61.996   2.7823   50.758   4.5047   52.009   5.6186   48.506   7.5374   62.475   3.4572   59.738   4.8739 2.736794 5.975526 
1 1 1   -4  -18   22 o   33.117   3.3197   14.732   2.8324   16.892   3.4876   10.546   4.8546   35.325   3.8424   26.836   6.8912 8.489811 7.890081 
1 1 1   -4  -18   24 o   39.696   3.0351   21.120   3.1226   24.577   4.0660   16.150   4.8754   42.586   3.6925   33.551   5.7725 9.034718 6.852506 
1 1 1   -4  -17    1 o   78.991   2.9897   81.744   6.1674   91.511   9.2897   74.047   8.2471   83.324   4.2836   74.939   4.2314 8.385124 6.021110 
1 1 1   -4  -17    2 o  107.221   2.9545  150.594   8.2728  147.999   11.846  153.065   11.558  106.109   4.2751  107.938   4.1003 -1.829628 5.923541 
1 1 1   -4  -17    3 o   52.911   4.8426   37.165   6.6172   37.165   6.6172   0.0000   0.0000   52.911   4.8426  ?   ?  0.000000 4.842583 
1 1 1   -4  -17    5 o   70.081   5.7480   65.305   10.427   0.0000   0.0000   65.305   10.427  ?   ?    70.081   5.7480 0.000000 5.747970 
1 1 1   -4  -17    6 o   77.005   3.2262   77.716   6.4878   76.076   8.3833   80.164   10.244   75.969   4.2425   77.837   5.0673 -1.867935 6.608781 
1 1 1   -4  -17    7 o   25.112   5.5431   8.6457   3.5379   6.9023   4.1320   13.434   6.8483   22.599   6.5933   31.146   8.2777 -8.547886 10.58264 
1 1 1   -4  -17    8 o   22.035   5.9949   6.6310   3.5415   8.2676   4.2230   2.7520   6.5014   24.541   6.4898   20.210   8.0998 4.330378 10.37909 
1 1 1   -4  -17    9 f  160.273   3.2316  336.705   13.526  354.373   19.077  318.844   19.181  164.144   4.4503  155.628   4.7195 8.515747 6.486794 
1 1 1   -4  -17   10 o   92.930   3.1094  113.175   7.5461  141.789   10.681   84.661   10.663  103.904   3.9363   79.967   5.1328 23.93687 6.468454 
1 1 1   -4  -17   11 f   81.685   3.1004   87.454   6.6139   85.243   8.4092   91.040   10.710   80.546   3.9978   82.956   4.9663 -2.409904 6.375432 
1 1 1   -4  -17   12 o   50.505   3.5314   33.640   4.6284   31.180   5.6181   38.835   8.1654   48.463   4.4901   53.842   5.9040 -5.379162 7.417452 
1 1 1   -4  -17   13 o   14.347   5.4814   1.8807   2.8610   0.8467   3.1987   6.0166   6.3973   13.668   5.6060   22.975   8.3055 -9.306913 10.02039 
1 1 1   -4  -17   14 o   80.480   2.9609   84.924   6.2231   72.858   7.5063  111.450   11.129   74.335   3.8801   91.804   4.6573 -17.46902 6.061810 
1 1 1   -4  -17   15 o   82.983   2.9633   90.313   6.4219   93.419   8.1337   85.172   10.465   84.296   3.6948   80.107   5.0276 4.189369 6.239262 
1 1 1   -4  -17   16 o   63.615   3.0513   53.117   5.0691   53.434   6.2452   52.506   8.6788   63.607   3.7765   62.694   5.3520 0.9130173 6.550310 
1 1 1   -4  -17   17 o   45.212   3.4073   27.035   3.9935   25.613   4.7025   30.714   7.5628   43.862   4.1549   47.546   6.2417 -3.683437 7.498090 
1 1 1   -4  -17   18 o   74.388   2.8076   72.676   5.4543   76.098   6.9294   67.102   8.8428   75.999   3.4914   70.930   4.8021 5.069069 5.937191 
1 1 1   -4  -17   19 o  100.035   2.7297  131.541   7.1313  142.338   9.5173  117.718   10.769  103.835   3.5097   94.144   4.3800 9.691795 5.612717 
1 1 1   -4  -17   20 o   30.255   3.5296   12.264   2.7363   14.738   3.2150   5.7630   5.2123   33.145   3.7819   21.398   7.5231 11.74743 8.420207 
1 1 1   -4  -17   22 o   50.687   2.7357   33.990   3.6079   34.516   4.5552   33.105   5.9098   50.886   3.4482   49.425   4.6326 1.460213 5.775040 
1 1 1   -4  -17   23 o   50.729   2.6275   34.074   3.4690   34.001   4.3762   34.198   5.6903   50.461   3.3398   50.211   4.3834 0.2497559 5.510761 
1 1 1   -4  -17   24 o   52.861   4.1046   37.868   5.6219   0.0000   0.0000   37.868   5.6219  ?   ?    52.861   4.1046 0.000000 4.104638 
1 1 1   -4  -17   25 o   34.183   2.8160   15.625   2.4915   17.768   3.1918   12.282   3.9862   36.277   3.4090   29.353   5.3989 6.923973 6.385155 
1 1 1   -4  -16    1 o  151.441   3.1594  300.445   12.495  294.045   17.711  306.788   17.631  149.561   4.5344  152.793   4.4186 -3.232086 6.331237 
1 1 1   -4  -16    3 o   86.910   2.8386   98.880   6.4426   97.595   9.2348  100.099   8.9925   86.223   4.1012   87.340   3.9425 -1.116638 5.688865 
1 1 1   -4  -16    4 o   81.618   3.9601   87.413   8.4409   0.0000   0.0000   87.413   8.4409  ?   ?    81.618   3.9601 0.000000 3.960108 
1 1 1   -4  -16    5 o   47.836   3.1696   30.104   3.9371   33.609   5.9720   27.409   5.2361   50.363   4.5911   45.458   4.4684 4.904224 6.406629 
1 1 1   -4  -16    6 o   47.504   3.6472   29.761   4.4901   30.478   5.6017   28.473   7.5094   47.949   4.5271   45.970   6.4312 1.979057 7.864818 
1 1 1   -4  -16    7 o  122.588   4.4964  197.492   14.395   0.0000   0.0000  197.492   14.395  ?   ?   122.588   4.4964 0.000000 4.496423 
1 1 1   -4  -16    8 o  135.872   3.0325  241.776   10.760  241.430   14.630  242.183   15.881  135.604   4.1313  135.750   4.4796 -0.1462097 6.093842 
1 1 1   -4  -16    9 o  182.300   3.2813  435.472   15.622  448.991   21.899  421.463   22.292  184.813   4.5372  178.995   4.7688 5.817673 6.582404 
1 1 1   -4  -16   10 o   62.929   3.1647   52.011   5.1844   57.239   6.7521   44.502   8.0922   65.923   3.9400   57.851   5.4194 8.071449 6.700257 
1 1 1   -4  -16   11 o   38.261   3.8535   19.403   3.7980   18.776   4.6009   20.746   6.7292   37.472   4.8128   39.002   6.8569 -1.529541 8.377399 
1 1 1   -4  -16   12 f   39.979   3.8756   21.173   3.9955   21.863   4.8476   19.712   7.0560   40.503   4.6684   37.872   7.3996 2.631142 8.749175 
1 1 1   -4  -16   13 o   72.506   2.9931   68.869   5.6675   81.010   7.5220   52.926   8.6198   78.574   3.6657   63.133   5.2765 15.44118 6.424836 
1 1 1   -4  -16   14 o  110.766   2.8745  160.720   8.3150  160.265   10.802  161.381   13.025  110.487   3.7439  110.737   4.5040 -0.2502823 5.856858 
1 1 1   -4  -16   15 o   91.991   2.8791  110.885   6.9167  125.534   9.2132   91.966   10.470   97.782   3.6079   83.379   4.8292 14.40346 6.028105 
1 1 1   -4  -16   16 o   98.886   2.8193  128.150   7.2807  140.089   9.6861  112.642   11.039  103.273   3.5914   92.437   4.5730 10.83683 5.814660 
1 1 1   -4  -16   17 o   64.470   2.8402   54.492   4.7820   57.076   6.0265   50.099   7.8576   65.818   3.5189   61.376   4.9442 4.442444 6.068562 
1 1 1   -4  -16   18 o   32.252   3.4428   13.826   2.8549   11.951   3.2833   19.635   5.7803   29.791   4.3483   37.949   6.0346 -8.157518 7.437980 
1 1 1   -4  -16   20 f   85.467   2.6443   95.923   5.9020  112.658   8.0287   76.247   8.7057   92.470   3.3247   75.691   4.4235 16.77954 5.533576 
1 1 1   -4  -16   21 o   43.331   2.8123   24.810   3.1652   26.510   3.9203   21.626   5.3645   44.682   3.3848   39.832   5.2878 4.850471 6.278357 
1 1 1   -4  -16   22 o   58.093   2.5679   44.400   3.8957   54.157   5.1585   31.448   5.9432   64.053   3.0838   48.229   4.7817 15.82370 5.689856 
1 1 1   -4  -16   23 o   27.623   3.1559   10.222   2.2357   9.8289   2.6511   11.189   4.1602   26.905   3.8856   28.165   5.8474 -1.259350 7.020726 
1 1 1   -4  -16   24 o  115.055   2.4679  174.556   7.4153  183.836   10.332  164.698   10.649  117.583   3.3647  111.105   3.6700 6.478050 4.979010 
1 1 1   -4  -16   25 o   44.392   2.3434   26.070   2.7071   28.387   3.5357   22.788   4.2083   46.157   2.9486   40.988   3.9817 5.169582 4.954637 
1 1 1   -4  -15    1 o   51.418   3.1135   34.741   4.1610   34.880   6.1126   34.620   5.6803   51.329   4.6092   51.183   4.2892 0.1457405 6.296167 
1 1 1   -4  -15    2 f   49.036   3.1004   31.605   3.9500   29.520   5.6952   33.538   5.4830   47.178   4.6845   50.385   4.2053 -3.207874 6.295197 
1 1 1   -4  -15    4 o  128.692   4.0952  217.231   13.763  217.231   13.763   0.0000   0.0000  128.692   4.0952  ?   ?  0.000000 4.095186 
1 1 1   -4  -15    5 o   93.902   2.7679  115.375   6.7877  116.968   9.8227  113.919   9.3905   94.444   3.9825   93.217   3.8574 1.226776 5.544400 
1 1 1   -4  -15    6 o   63.817   2.8029   53.291   4.6713   59.242   6.9890   48.486   6.2800   67.093   4.0071   60.677   3.9853 6.415829 5.651565 
1 1 1   -4  -15    7 o   40.285   3.7721   21.458   3.9223   15.214   4.7390   35.038   6.9887   33.549   5.6069   51.338   5.2884 -17.78899 7.707397 
1 1 1   -4  -15    8 o  146.340   2.9897  280.338   11.426  286.925   15.837  273.189   16.500  147.885   4.1008  144.254   4.3799 3.631180 5.999993 
1 1 1   -4  -15    9 o  104.923   2.8393  144.086   7.7800  144.527   10.443  143.536   11.663  104.985   3.8088  104.567   4.2711 0.4174576 5.722663 
1 1 1   -4  -15   10 o   60.758   2.9973   48.332   4.7559   48.088   6.0863   48.715   7.6215   60.428   3.8772   60.677   4.8503 -0.2497406 6.209518 
1 1 1   -4  -15   11 o  120.375   2.8623  189.682   8.9980  188.741   12.101  190.846   13.457  119.953   3.8629  120.559   4.2742 -0.6056137 5.761169 
1 1 1   -4  -15   12 o   28.608   5.1242   11.095   3.6877   11.095   3.6877   0.0000   0.0000   28.608   5.1242  ?   ?  0.000000 5.124174 
1 1 1   -4  -15   13 o  167.525   3.0602  367.572   13.388  356.193   17.747  382.599   20.395  164.708   4.1259  170.595   4.5779 -5.887482 6.162806 
1 1 1   -4  -15   14 f  148.762   2.9264  289.802   11.369  280.585   15.021  302.164   17.396  146.207   3.9339  151.627   4.3932 -5.420486 5.897083 
1 1 1   -4  -15   15 o   15.988   5.1875   3.2606   2.4766   2.9152   2.7631   4.6720   5.5851   15.727   5.4804   20.959   7.7320 -5.231976 9.477292 
1 1 1   -4  -15   16 o   97.951   2.6893  125.629   6.8792  145.605   9.4901  103.510   9.9863  105.357   3.4492   88.718   4.3102 16.63886 5.520352 
1 1 1   -4  -15   18 o   40.165   3.0122   21.272   3.1365   22.325   3.8467   19.182   5.4178   41.067   3.6239   37.643   5.6886 3.423946 6.744877 
1 1 1   -4  -15   19 o   34.125   3.1462   15.414   2.7722   14.258   3.2761   18.327   5.2021   32.683   3.9164   36.761   5.5953 -4.078018 6.829731 
1 1 1   -4  -15   20 o  105.682   2.5500  146.429   7.0379  145.897   9.2334  147.166   10.872  105.334   3.3566  105.652   3.9405 -0.3176422 5.176327 
1 1 1   -4  -15   21 o   78.951   2.4305   81.763   5.0113   79.307   6.4526   85.496   7.9549   77.630   3.1828   80.472   3.7852 -2.842628 4.945544 
1 1 1   -4  -15   22 o   46.379   2.5137   28.338   3.0332   25.304   3.7499   34.081   5.1587   43.671   3.3127   50.567   3.9374 -6.896637 5.145604 
1 1 1   -4  -15   23 o   72.114   2.2637   68.298   4.2632   75.480   5.8558   60.198   6.2187   75.655   2.9638   67.331   3.5492 8.324097 4.623959 
1 1 1   -4  -15   24 o   47.238   2.1943   29.324   2.7070   32.208   3.5791   25.470   4.1379   49.334   2.7895   43.631   3.6655 5.703205 4.606202 
1 1 1   -4  -15   25 o   23.704   2.5468   7.4969   1.5519   7.5284   1.7387   7.3735   3.4410   23.687   2.8693   22.726   5.7834 0.9613266 6.456075 
1 1 1   -4  -14    1 o  192.578   3.2788  485.488   16.490  493.858   23.789  477.747   22.877  193.972   4.6961  190.804   4.5912 3.168289 6.567550 
1 1 1   -4  -14    2 o  134.622   2.8686  237.095   10.085  234.154   14.307  240.000   14.219  133.653   4.0989  135.321   4.0235 -1.667770 5.743675 
1 1 1   -4  -14    3 o  137.807   2.8601  248.436   10.293  257.532   15.018  240.379   14.136  140.170   4.1027  135.434   3.9966 4.735291 5.727580 
1 1 1   -4  -14    4 o  126.026   2.7957  207.755   9.2011  213.885   13.325  202.169   12.720  127.754   3.9940  124.214   3.9213 3.539963 5.597213 
1 1 1   -4  -14    5 o  112.724   3.8161  166.470   11.234   0.0000   0.0000  166.470   11.234  ?   ?   112.724   3.8161 0.000000 3.816072 
1 1 1   -4  -14    6 o  102.587   2.6551  137.644   7.1132  135.915   10.092  139.351   10.027  101.854   3.7943  103.140   3.7227 -1.285858 5.315519 
1 1 1   -4  -14    7 o  132.988   2.7512  231.351   9.5551  231.092   13.625  231.602   13.404  132.790   3.9288  132.945   3.8608 -0.1548309 5.508271 
1 1 1   -4  -14    8 o  102.774   2.8141  138.188   7.5530  121.180   9.5446  166.681   12.354   96.166   3.8005  112.740   4.1959 -16.57477 5.661273 
1 1 1   -4  -14    9 o  140.686   2.8993  258.986   10.652  255.839   14.482  262.696   15.723  139.700   3.9695  141.518   4.2544 -1.818298 5.818640 
1 1 1   -4  -14   10 o   95.576   2.7482  119.510   6.8594  116.703   9.1471  123.118   10.369   94.371   3.7115   96.892   4.0977 -2.521263 5.528708 
1 1 1   -4  -14   11 o  108.705   2.7607  154.617   7.8371  172.924   11.072  136.235   11.095  114.868   3.6910  101.905   4.1689 12.96262 5.568022 
1 1 1   -4  -14   12 f  119.000   2.7335  185.302   8.4949  168.472   10.918  211.126   13.524  113.368   3.6876  126.855   4.0822 -13.48724 5.501141 
1 1 1   -4  -14   13 o  154.768   2.9147  313.556   11.781  322.143   16.307  304.182   17.038  156.703   3.9847  152.216   4.2860 4.486862 5.852159 
1 1 1   -4  -14   14 o   26.831   4.5477   9.7178   3.0728   10.426   3.4727   7.1631   6.5952   27.740   4.9766   24.370   8.4683 3.369516 9.822367 
1 1 1   -4  -14   16 o  109.514   2.5737  156.954   7.3608  141.471   9.2749  183.298   12.099  103.884   3.4187  118.175   3.9203 -14.29118 5.201556 
1 1 1   -4  -14   17 o   38.406   2.9704   19.436   2.9560   20.586   3.6300   17.172   5.0931   39.457   3.5612   35.634   5.6624 3.822842 6.689181 
1 1 1   -4  -14   18 f   64.124   2.4955   53.827   4.1791   49.611   5.2125   61.413   6.9921   61.422   3.2613   68.254   3.9395 -6.832462 5.114233 
1 1 1   -4  -14   19 o   18.586   4.1902   4.7253   1.9853   3.9666   2.2585   7.3038   4.1637   17.115   4.8380   23.130   6.5797 -6.014454 8.166955 
1 1 1   -4  -14   20 o  146.876   2.6909  282.741   10.322  279.903   13.951  286.172   15.342  145.906   3.6613  147.438   3.9845 -1.531387 5.411270 
1 1 1   -4  -14   21 o   76.067   2.3339   75.805   4.6364   81.808   6.2268   68.336   6.9455   78.934   3.0207   71.948   3.7091 6.985703 4.783544 
1 1 1   -4  -14   22 o   75.220   2.1990   74.155   4.3197   70.203   5.6628   79.654   6.6804   73.077   2.9673   77.781   3.2887 -4.704277 4.429513 
1 1 1   -4  -14   23 o   14.836   3.4863   3.0230   1.3279   3.5295   1.6238   2.0005   2.3072   16.010   3.9162   13.567   4.9751 2.442393 6.331467 
1 1 1   -4  -13    1 o  111.608   2.7884  162.874   8.1272  163.485   11.640  162.293   11.353  111.738   3.9889  111.336   3.9045 0.4016953 5.581826 
1 1 1   -4  -13    2 o  143.072   4.1115  268.051   15.362  268.051   15.362   0.0000   0.0000  143.072   4.1115  ?   ?  0.000000 4.111487 
1 1 1   -4  -13    3 o  183.913   3.1566  442.392   15.161  422.640   20.875  464.441   22.055  179.613   4.4503  188.281   4.4855 -8.667999 6.318606 
1 1 1   -4  -13    4 o  218.956   3.4289  627.232   19.607  631.045   28.030  623.579   27.437  219.399   4.8920  218.110   4.8168 1.288620 6.865431 
1 1 1   -4  -13    5 o   69.155   3.3861   62.569   6.1154   56.294   6.7854   89.721   14.114   65.450   3.9888   82.327   6.6206 -16.87655 7.729386 
1 1 1   -4  -13    6 o   99.873   2.6533  130.406   6.9203  133.868   10.060  127.298   9.5344  101.123   3.8095   98.618   3.7021 2.505775 5.312023 
1 1 1   -4  -13    7 o  172.729   3.0072  390.232   13.565  405.551   19.809  376.703   18.615  175.932   4.3114  169.574   4.2035 6.358276 6.021433 
1 1 1   -4  -13    8 o   78.013   3.6248   79.673   7.3850   79.673   7.3850   0.0000   0.0000   78.013   3.6248  ?   ?  0.000000 3.624840 
1 1 1   -4  -13    9 o   99.335   2.7035  129.042   7.0133  136.736   9.7565  120.817   10.089  102.188   3.6559   96.027   4.0229 6.160728 5.435945 
1 1 1   -4  -13   10 o  216.274   3.3884  612.335   19.138  623.699   27.141  601.099   26.989  217.997   4.7674  213.997   4.8293 4.000305 6.786037 
1 1 1   -4  -13   11 o   88.161   2.6725  101.661   6.1531  113.140   8.5310   89.215   8.8834   92.947   3.5145   82.492   4.1236 10.45579 5.418115 
1 1 1   -4  -13   14 o  138.677   2.6975  251.631   9.7692  246.190   13.151  258.330   14.593  137.050   3.6743  140.342   3.9817 -3.291962 5.417975 
1 1 1   -4  -13   15 o   90.839   2.4642  107.940   5.8458  105.107   7.6432  111.934   9.0742   89.578   3.2672   92.394   3.7607 -2.816277 4.981757 
1 1 1   -4  -13   16 o  201.115   3.1885  529.809   16.746  594.218   25.307  479.632   22.337  212.640   4.5571  191.062   4.4766 21.57770 6.388069 
1 1 1   -4  -13   17 o   81.105   2.4009   86.056   5.0854   88.991   6.7499   82.202   7.7339   82.422   3.1359   79.162   3.7410 3.259933 4.881434 
1 1 1   -4  -13   18 o   77.751   2.3729   79.093   4.8181   82.536   6.3699   74.488   7.3656   79.373   3.0730   75.344   3.7434 4.028976 4.843198 
1 1 1   -4  -13   19 o   49.268   2.4080   31.768   3.0982   33.968   3.9578   28.285   4.9791   50.827   2.9950   46.200   4.1719 4.626919 5.135582 
1 1 1   -4  -13   20 o  103.512   2.3230  140.245   6.2797  140.009   8.4992  140.528   9.3190  103.322   3.1499  103.468   3.4488 -0.1462784 4.670757 
1 1 1   -4  -13   21 o  125.286   2.4041  205.570   7.8661  213.058   11.033  197.827   11.218  127.377   3.3166  122.700   3.5010 4.676704 4.822510 
1 1 1   -4  -13   22 o   56.374   2.0047   41.600   2.9513   47.339   4.1039   35.453   4.2474   60.084   2.6154   51.854   3.1514 8.229900 4.095358 
1 1 1   -4  -12    1 o  206.167   3.3514  555.771   18.044  552.683   25.602  558.818   25.435  205.450   4.7717  206.594   4.7144 -1.143860 6.707784 
1 1 1   -4  -12    2 o  224.088   3.4791  656.624   20.360  658.848   29.021  654.469   28.572  224.303   4.9542  223.565   4.8937 0.7388611 6.963700 
1 1 1   -4  -12    3 o  228.697   3.5040  683.909   20.928  691.686   30.032  676.568   29.179  229.824   5.0037  227.310   4.9154 2.514114 7.014101 
1 1 1   -4  -12    4 f  143.386   2.8365  268.711   10.622  269.085   15.124  268.348   14.920  143.417   4.0381  143.224   3.9891 0.1934052 5.676159 
1 1 1   -4  -12    5 o  291.502   4.1078  1111.79   31.271  1123.14   44.736  1100.95   43.731  292.683   5.8528  289.792   5.7784 2.891479 8.224613 
1 1 1   -4  -12    6 f  126.903   3.8437  210.674   12.738   0.0000   0.0000  210.674   12.738  ?   ?   126.903   3.8437 0.000000 3.843683 
1 1 1   -4  -12    7 o  149.548   2.8152  292.338   10.995  291.450   15.633  293.207   15.466  149.240   4.0110  149.693   3.9563 -0.4534760 5.633837 
1 1 1   -4  -12    8 o  127.226   2.6440  211.570   8.7849  219.236   12.785  204.714   12.091  129.442   3.7821  125.087   3.7015 4.355019 5.291962 
1 1 1   -4  -12    9 o  138.779   2.7802  251.792   10.076  253.355   13.931  250.078   14.591  139.132   3.8342  138.211   4.0426 0.9207458 5.571636 
1 1 1   -4  -12   11 o   35.724   8.3614   17.560   7.6626   0.0000   0.0000   17.560   7.6626  ?   ?    35.724   8.3614 0.000000 8.361356 
1 1 1   -4  -12   12 o   61.329   2.6264   49.186   4.2064   53.411   5.6395   43.889   6.3152   63.786   3.3977   57.711   4.2194 6.074799 5.417401 
1 1 1   -4  -12   13 o   87.570   2.4259  100.271   5.5479   95.193   7.3037  107.197   8.5299   85.275   3.2797   90.468   3.6104 -5.193092 4.877629 
1 1 1   -4  -12   14 o  152.144   2.7262  302.815   10.832  291.684   14.513  316.814   16.276  149.201   3.7247  155.453   4.0092 -6.251907 5.472324 
1 1 1   -4  -12   15 o  241.243   3.5008  762.444   22.055  770.130   30.966  754.531   31.421  242.073   4.8983  239.570   5.0223 2.503815 7.015425 
1 1 1   -4  -12   16 o  222.386   3.3055  647.795   19.197  629.927   25.982  669.277   28.489  218.995   4.5430  225.643   4.8346 -6.648743 6.634171 
1 1 1   -4  -12   17 o  122.690   2.4668  196.917   7.9037  201.448   10.857  191.809   11.528  123.996   3.3529  120.956   3.6495 3.040672 4.955830 
1 1 1   -4  -12   18 o   72.338   2.2426   68.437   4.2365   80.058   5.8820   55.911   6.1070   78.197   2.8803   65.202   3.6005 12.99500 4.610832 
1 1 1   -4  -12   19 o   92.964   2.2209  113.042   5.3918  129.397   7.7807   97.932   7.4787   99.392   2.9976   86.438   3.3130 12.95430 4.467851 
1 1 1   -4  -12   20 o   50.833   2.0904   33.800   2.7750   39.597   3.7988   27.165   4.0636   54.992   2.6451   45.375   3.4553 9.617535 4.351516 
1 1 1   -4  -12   21 o   44.923   2.1050   26.403   2.4695   22.784   2.8390   37.654   5.0061   41.626   2.6250   53.425   3.6092 -11.79921 4.462853 
1 1 1   -4  -11    1 o  101.992   2.7174  135.912   7.2380  136.585   10.433  135.288   10.050  102.212   3.9086  101.729   3.7828 0.4826431 5.439367 
1 1 1   -4  -11    2 o  504.984   6.4316  3340.69   84.819  3329.01  119.559  3352.53  120.349  503.280   9.0966  505.046   9.1247 -1.765015 12.88439 
1 1 1   -4  -11    3 o  115.526   3.8928  174.478   11.745  174.478   11.745   0.0000   0.0000  115.526   3.8928  ?   ?  0.000000 3.892792 
1 1 1   -4  -11    4 o   84.702   2.6305   93.731   5.8186   89.530   8.2214   97.948   8.2361   82.757   3.8041   86.564   3.6433 -3.807350 5.267281 
1 1 1   -4  -11    5 o  122.171   2.6895  195.010   8.5809  198.077   12.398  192.189   11.888  123.090   3.8570  121.251   3.7543 1.839386 5.382502 
1 1 1   -4  -11    6 o   73.430   3.7929   70.681   7.2486   70.681   7.2486   0.0000   0.0000   73.430   3.7929  ?   ?  0.000000 3.792910 
1 1 1   -4  -11    7 o  183.611   4.3291  440.981   20.758  440.981   20.758   0.0000   0.0000  183.611   4.3291  ?   ?  0.000000 4.329147 
1 1 1   -4  -11    9 f  159.935   2.8020  334.309   11.703  354.880   17.336  317.082   15.864  164.701   4.0304  155.692   3.9018 9.008896 5.609614 
1 1 1   -4  -11   10 f  349.341   4.6555  1598.15   42.473  1532.64   57.070  1679.47   63.588  341.671   6.3959  357.533   6.8103 -15.86200 9.342805 
1 1 1   -4  -11   11 o  202.206   3.1576  534.705   16.674  546.486   23.733  523.221   23.431  204.269   4.4489  199.868   4.4891 4.400955 6.320199 
1 1 1   -4  -11   12 o   90.577   2.4300  107.239   5.7481  122.072   8.2364   93.156   8.0258   96.598   3.2650   84.365   3.6428 12.23249 4.891799 
1 1 1   -4  -11   13 o  131.075   3.5098  224.898   12.014  224.898   12.014   0.0000   0.0000  131.075   3.5098  ?   ?  0.000000 3.509802 
1 1 1   -4  -11   14 o  206.104   3.1377  555.910   16.888  524.590   22.265  598.343   25.916  200.027   4.2623  213.543   4.6472 -13.51637 6.305816 
1 1 1   -4  -11   15 o   36.757   2.5226   17.752   2.4068   18.360   2.9922   16.637   4.0511   37.327   3.0975   35.328   4.4926 1.998661 5.456948 
1 1 1   -4  -11   16 o   69.215   2.1882   62.634   3.9553   55.252   5.0394   74.478   6.3829   64.973   2.9700   75.419   3.2407 -10.44577 4.395808 
1 1 1   -4  -11   17 o  118.318   2.3520  183.081   7.2675  174.821   9.6795  193.754   11.003  115.540   3.2079  121.606   3.4646 -6.066139 4.721658 
1 1 1   -4  -11   18 o   71.153   2.0953   66.195   3.8934   81.071   5.6406   52.659   5.3806   78.706   2.7443   63.319   3.2650 15.38675 4.265128 
1 1 1   -4  -11   19 o   37.460   2.0730   18.405   2.0201   23.331   2.7657   12.771   2.9575   42.152   2.5240   30.985   3.7299 11.16716 4.503678 
1 1 1   -4  -10    1 o  203.342   4.5683  540.606   24.259   0.0000   0.0000  540.606   24.259  ?   ?   203.342   4.5683 0.000000 4.568257 
1 1 1   -4  -10    2 o  219.367   3.3972  628.796   19.462  632.532   27.833  625.222   27.224  219.938   4.8458  218.668   4.7673 1.269562 6.797681 
1 1 1   -4  -10    3 o  506.905   6.4239  3363.57   85.040  3385.69  121.345  3342.22  119.213  507.920   9.1481  504.678   9.0451 3.242096 12.86476 
1 1 1   -4  -10    4 o  205.838   3.2436  553.600   17.436  555.856   24.913  551.434   24.411  206.189   4.6267  205.372   4.5515 0.8174133 6.490201 
1 1 1   -4  -10    5 o  120.815   2.6461  190.675   8.3488  195.447   12.042  186.257   11.585  122.290   3.7705  119.382   3.7161 2.908150 5.293950 
1 1 1   -4  -10    8 o  230.403   3.4218  693.780   20.589  691.392   29.060  696.187   29.175  229.905   4.8401  230.701   4.8424 -0.7956696 6.846600 
1 1 1   -4  -10    9 o  276.749   3.8463  1001.33   27.798  1008.54   39.698  994.387   38.938  277.566   5.4766  275.621   5.4096 1.945679 7.697883 
1 1 1   -4  -10   10 o  135.751   2.6350  240.795   9.3415  244.382   13.089  237.071   13.337  136.714   3.6659  134.648   3.7927 2.066681 5.274848 
1 1 1   -4  -10   11 o  166.602   2.8154  362.768   12.249  404.254   18.554  330.713   16.309  175.785   4.0416  159.002   3.9276 16.78279 5.635711 
1 1 1   -4  -10   12 o  142.323   3.7425  265.007   13.910   0.0000   0.0000  265.007   13.910  ?   ?   142.323   3.7425 0.000000 3.742465 
1 1 1   -4  -10   13 f  123.146   2.4355  198.213   7.8326  194.443   10.686  202.589   11.514  121.916   3.3564  124.430   3.5432 -2.514435 4.880532 
1 1 1   -4  -10   14 f  248.160   3.4995  806.045   22.679  809.343   31.941  802.692   32.207  248.378   4.9242  247.341   4.9861 1.037384 7.007791 
1 1 1   -4  -10   15 o  197.351   2.9902  509.569   15.411  515.021   21.711  504.031   21.879  198.214   4.1943  196.073   4.2729 2.140625 5.987455 
1 1 1   -4  -10   16 o  227.463   3.2693  677.333   19.420  639.859   25.736  726.894   29.596  220.836   4.4624  235.284   4.8167 -14.44804 6.566139 
1 1 1   -4  -10   17 o  103.322   2.1620  139.569   5.8336  151.884   8.4399  128.302   8.0724  107.723   3.0001   98.998   3.1223 8.724983 4.330074 
1 1 1   -4  -10   18 o  122.814   2.5616  197.320   8.2158  198.956   10.031  193.987   14.319  123.267   3.1161  121.535   4.5114 1.732346 5.482948 
1 1 1   -4   -9    1 o  233.139   3.4926  710.182   21.265  719.377   30.615  701.611   29.558  234.565   4.9978  231.657   4.8858 2.907745 6.989243 
1 1 1   -4   -9    2 o  147.914   2.7665  285.793   10.687  278.865   15.052  292.836   15.175  146.080   3.9456  149.696   3.8817 -3.616486 5.534925 
1 1 1   -4   -9    3 o  187.941   3.0628  461.441   15.032  495.453   22.692  434.842   20.067  194.691   4.4630  182.404   4.2127 12.28679 6.137244 
1 1 1   -4   -9    6 o  308.262   4.1877  1242.00   33.712  1231.19   47.429  1253.03   47.927  306.772   5.9202  309.479   5.9300 -2.707123 8.379359 
1 1 1   -4   -9    7 o  308.992   5.9514  1249.20   48.024  1249.20   48.024   0.0000   0.0000  308.992   5.9514  ?   ?  0.000000 5.951379 
1 1 1   -4   -9    8 o  142.888   3.7582  266.827   14.024  266.827   14.024   0.0000   0.0000  142.888   3.7582  ?   ?  0.000000 3.758186 
1 1 1   -4   -9    9 o  103.160   2.3790  139.012   6.4091  140.514   9.2599  137.630   8.8798  103.696   3.4194  102.628   3.3131 1.067398 4.761229 
1 1 1   -4   -9   10 o  445.419   8.0268  2603.07   93.369  2603.07   93.369   0.0000   0.0000  445.419   8.0268  ?   ?  0.000000 8.026753 
1 1 1   -4   -9   11 o  163.064   2.7335  347.430   11.641  388.488   17.825  316.899   15.371  172.368   3.9599  155.688   3.7805 16.68007 5.474769 
1 1 1   -4   -9   12 o  182.187   2.8657  433.797   13.635  445.635   19.531  422.542   19.043  184.574   4.0519  179.728   4.0573 4.846420 5.734038 
1 1 1   -4   -9   13 o  240.258   3.4000  754.893   21.333  779.354   30.911  732.647   29.479  243.926   4.8525  236.515   4.7726 7.410233 6.806192 
1 1 1   -4   -9   14 o  133.251   2.4321  232.071   8.4635  274.128   13.086  201.830   11.097  144.752   3.4618  124.208   3.4209 20.54349 4.866887 
1 1 1   -4   -9   15 o  145.719   2.4842  277.598   9.4536  295.817   13.789  261.437   12.986  150.335   3.5121  141.328   3.5185 9.006439 4.971376 
1 1 1   -4   -9   16 o  134.307   2.3345  235.825   8.1883  228.706   11.240  243.876   11.953  132.188   3.2558  136.492   3.3534 -4.304077 4.673950 
1 1 1   -4   -8    1 o  492.084   6.2471  3167.78   80.281  3190.36  114.663  3146.07  112.439  493.360   8.8995  489.947   8.7877 3.413208 12.50696 
1 1 1   -4   -8    3 o  169.457   2.8741  375.108   12.719  378.978   18.260  371.461   17.728  170.294   4.1058  168.599   4.0262 1.694641 5.750507 
1 1 1   -4   -8    4 o  181.943   2.9523  432.429   14.028  426.633   19.732  438.352   19.946  180.682   4.1817  183.147   4.1703 -2.465210 5.905775 
1 1 1   -4   -8    5 o  136.287   3.7085  242.695   13.199  242.695   13.199   0.0000   0.0000  136.287   3.7085  ?   ?  0.000000 3.708550 
1 1 1   -4   -8    6 o  331.239   4.4099  1434.03   38.147  1439.66   54.332  1428.56   53.572  331.728   6.2716  330.454   6.2077 1.274109 8.824368 
1 1 1   -4   -8    7 o  221.566   3.2654  641.363   18.895  640.371   26.844  642.336   26.600  221.334   4.6442  221.676   4.5947 -0.3419342 6.533023 
1 1 1   -4   -8    8 o  105.228   3.2439  144.667   8.9146   0.0000   0.0000  144.667   8.9146  ?   ?   105.228   3.2439 0.000000 3.243946 
1 1 1   -4   -8    9 o   64.855   2.2100   54.938   3.7431   58.844   5.5517   51.682   5.0684   67.112   3.1676   62.896   3.0857 4.215927 4.422173 
1 1 1   -4   -8   10 o  344.333   4.5012  1550.12   40.476  1570.39   58.220  1531.16   56.312  346.349   6.4367  342.013   6.3047 4.335358 9.009979 
1 1 1   -4   -8   11 o   98.832   3.1818  127.634   8.2122   0.0000   0.0000  127.634   8.2122  ?   ?    98.832   3.1818 0.000000 3.181780 
1 1 1   -4   -8   12 f  221.018   3.1933  638.403   18.431  667.217   27.048  613.425   25.183  225.847   4.5860  216.562   4.4528 9.284363 6.392071 
1 1 1   -4   -8   13 o   99.589   2.1596  129.571   5.6166  128.695   7.7751  130.526   8.1225   99.229   3.0003   99.929   3.1124 -0.6996765 4.323124 
1 1 1   -4   -8   14 o  186.642   2.8087  455.348   13.690  455.556   19.259  455.136   19.465  186.587   3.9524  186.497   3.9965 0.9040833E-01 5.620794 
1 1 1   -4   -7    1 o  291.180   4.0270  1108.11   30.623  1130.01   44.344  1088.15   42.340  293.903   5.7775  288.421   5.6211 5.481659 8.060792 
1 1 1   -4   -7    2 o  252.328   3.6163  831.991   23.830  834.839   33.966  829.230   33.441  252.664   5.1476  251.818   5.0851 0.8456421 7.235743 
1 1 1   -4   -7    3 o  101.643   3.4295  134.991   9.1034  134.991   9.1034   0.0000   0.0000  101.643   3.4295  ?   ?  0.000000 3.429488 
1 1 1   -4   -7    4 o  174.510   2.8624  397.827   13.045  413.551   19.171  384.270   17.802  177.883   4.1269  171.476   3.9752 6.407242 5.730092 
1 1 1   -4   -7    5 o  247.003   3.5175  797.152   22.690  807.020   32.646  787.931   31.558  248.446   5.0316  245.497   4.9222 2.949188 7.038825 
1 1 1   -4   -7    6 o  175.458   2.8273  402.140   12.955  395.622   18.222  408.802   18.422  173.996   4.0101  176.872   3.9883 -2.875259 5.655748 
1 1 1   -4   -7    7 o  188.416   2.9317  463.741   14.426  452.506   20.154  475.544   20.657  186.081   4.1474  190.760   4.1466 -4.678238 5.864683 
1 1 1   -4   -7    8 o  403.904   7.3435  2135.74   77.459  2135.74   77.459   0.0000   0.0000  403.904   7.3435  ?   ?  0.000000 7.343493 
1 1 1   -4   -7    9 o  187.046   4.1021  457.230   20.038  457.230   20.038   0.0000   0.0000  187.046   4.1021  ?   ?  0.000000 4.102093 
1 1 1   -4   -7   10 o  304.824   5.7524  1215.48   45.792  1215.48   45.792   0.0000   0.0000  304.824   5.7524  ?   ?  0.000000 5.752396 
1 1 1   -4   -7   11 f  499.820   6.2530  3269.84   81.620  3226.94  113.582  3315.65  117.366  495.960   8.7694  502.684   8.9403 -6.724701 12.52324 
1 1 1   -4   -7   12 o  300.371   3.9875  1179.42   31.279  1134.26   42.319  1233.80   46.437  294.414   5.5041  307.026   5.7915 -12.61172 7.989801 
1 1 1   -4   -7   13 o  126.066   2.2630  207.612   7.4502  183.617   9.6543  242.939   11.714  118.533   3.1188  136.336   3.2901 -17.80295 4.533422 
1 1 1   -4   -6    1 o  263.449   3.7292  907.278   25.657  890.261   35.712  925.431   36.886  260.826   5.2428  265.920   5.3115 -5.094360 7.463195 
1 1 1   -4   -6    2 o  361.673   4.7559  1711.15   44.920  1683.11   62.486  1741.13   64.621  358.381   6.6764  364.484   6.7889 -6.102600 9.521735 
1 1 1   -4   -6    3 o  167.140   2.7996  364.998   12.220  374.852   17.765  356.148   16.836  169.326   4.0175  165.053   3.9058 4.272781 5.603188 
1 1 1   -4   -6    4 o  293.382   4.0012  1125.22   30.656  1156.16   44.736  1097.83   42.093  297.201   5.7638  289.632   5.5651 7.569244 8.011939 
1 1 1   -4   -6    5 f  196.042   3.0035  502.132   15.377  528.726   22.859  480.149   20.782  201.101   4.3525  191.651   4.1523 9.449875 6.015449 
1 1 1   -4   -6    6 o  219.607   3.2064  630.108   18.389  637.343   26.420  623.309   25.611  220.796   4.5819  218.357   4.4912 2.439209 6.415929 
1 1 1   -4   -6    7 o  144.180   2.5170  271.529   9.4774  268.645   13.437  274.384   13.369  143.389   3.5884  144.914   3.5327 -1.524994 5.035505 
1 1 1   -4   -6    8 o  291.378   3.9182  1109.41   29.815  1094.08   41.677  1125.48   42.671  289.255   5.5173  293.373   5.5695 -4.117798 7.839629 
1 1 1   -4   -6    9 f  306.310   5.7347  1227.06   45.874   0.0000   0.0000  1227.06   45.874  ?   ?   306.310   5.7347 0.000000 5.734657 
1 1 1   -4   -6   10 o   36.561   2.0416   17.512   1.9416   18.191   2.8731   16.942   2.6340   37.196   2.9828   35.902   2.8324 1.294556 4.113330 
1 1 1   -4   -6   11 o   57.976   1.9425   43.899   2.9411   57.309   4.4611   33.589   3.9115   66.237   2.5790   50.619   2.9720 15.61795 3.934931 
1 1 1   -4   -6   12 o  316.277   4.7989  1308.06   39.638  1350.99   50.246  1237.31   64.498  321.297   5.9882  307.206   8.0394 14.09149 10.02451 
1 1 1   -4   -5    1 o  247.562   3.5614  801.314   23.025  798.031   32.505  804.619   32.620  246.891   5.0414  247.909   5.0384 -1.017288 7.127501 
1 1 1   -4   -5    2 o  262.181   3.6848  898.830   25.229  906.382   36.038  891.572   35.332  263.090   5.2452  260.940   5.1848 2.149750 7.375281 
1 1 1   -4   -5    3 o  179.594   2.8797  421.520   13.506  421.182   19.151  421.854   19.051  179.445   4.0867  179.590   4.0620 -0.1448212 5.761982 
1 1 1   -4   -5    4 o  246.136   4.9480  792.938   31.805   0.0000   0.0000  792.938   31.805  ?   ?   246.136   4.9480 0.000000 4.947960 
1 1 1   -4   -5    5 o  377.574   4.8850  1865.45   48.168  1879.87   68.791  1851.58   67.469  378.621   6.9572  375.781   6.8750 2.840179 9.780990 
1 1 1   -4   -5    6 o  152.624   2.5740  304.317   10.259  298.904   14.382  309.927   14.640  151.223   3.6416  153.986   3.6405 -2.763123 5.149244 
1 1 1   -4   -5    7 o  278.754   3.7834  1015.53   27.542  985.177   37.750  1050.08   40.275  274.443   5.2670  283.322   5.4432 -8.879242 7.574314 
1 1 1   -4   -5    8 o  255.213   3.5234  851.040   23.484  842.323   32.936  860.054   33.493  253.822   4.9688  256.477   5.0004 -2.655518 7.049311 
1 1 1   -4   -5    9 o  103.474   3.0535  139.868   8.2513  139.868   8.2513   0.0000   0.0000  103.474   3.0535  ?   ?  0.000000 3.053472 
1 1 1   -4   -5   10 o  277.224   3.7241  1004.19   26.962  999.008   37.932  1009.48   38.330  276.417   5.2547  277.861   5.2823 -1.443573 7.450830 
1 1 1   -4   -5   11 o   68.108   2.1084   60.585   3.7501   60.348   4.6450   61.029   6.3554   67.971   2.6168   68.249   3.5782 -0.2783890 4.432961 
1 1 1   -4   -5   23 o   58.381   2.2926   44.596   3.4954   55.963   4.6630   30.017   5.2808   65.372   2.7314   47.587   4.2956 17.78508 5.090483 
1 1 1   -4   -5   24 o   95.698   2.1705  119.838   5.4244  125.851   8.1003  114.950   7.3038   97.951   3.1666   93.636   2.9868 4.315071 4.353019 
1 1 1   -4   -5   25 o   64.417   2.1536   54.326   3.6229   56.834   5.5860   52.504   4.7596   65.777   3.2519   63.262   2.8809 2.514545 4.344462 
1 1 1   -4   -5   26 o  150.204   2.6139  296.141   10.253  310.527   15.361  284.581   13.770  153.347   3.8358  146.904   3.5892 6.443954 5.253169 
1 1 1   -4   -5   27 o   29.442   2.9608   11.531   2.2456   6.0913   3.6279   14.910   2.8592   20.994   6.1932   33.447   3.3171 -12.45289 7.025639 
1 1 1   -4   -5   28 o  106.054   3.2303  148.808   8.9466   0.0000   0.0000  148.808   8.9466  ?   ?   106.054   3.2303 0.000000 3.230262 
1 1 1   -4   -5   29 o   23.928   3.2771   7.7411   1.9940   6.1756   3.1434   8.7952   2.5794   20.851   5.6375   25.329   4.0349 -4.477913 6.932714 
1 1 1   -4   -5   30 o   27.840   2.8459   10.388   2.0400   9.8294   2.9500   10.900   2.8243   26.609   4.3989   28.206   3.9419 -1.596649 5.906691 
1 1 1   -4   -4    1 o  171.737   2.8397  385.441   12.736  370.559   17.463  402.351   18.615  168.322   3.9726  175.387   4.0641 -7.065323 5.683197 
1 1 1   -4   -4    2 o  131.458   2.4962  225.799   8.5697  216.734   11.845  235.756   12.414  128.751   3.5228  134.281   3.5399 -5.530243 4.994133 
1 1 1   -4   -4    3 o   62.356   3.1113   50.824   5.0666   50.824   5.0666   0.0000   0.0000   62.356   3.1113  ?   ?  0.000000 3.111310 
1 1 1   -4   -4    4 o  402.802   5.1780  2124.72   54.468  2083.38   75.272  2170.16   78.917  398.318   7.2362  406.466   7.4345 -8.148346 10.37469 
1 1 1   -4   -4    5 o  366.228   4.7541  1755.44   45.469  1751.60   64.157  1759.30   64.449  365.401   6.7233  366.198   6.7392 -0.7979736 9.519438 
1 1 1   -4   -4    6 o  164.089   2.6649  351.812   11.420  365.610   16.620  339.472   15.717  167.218   3.8058  161.134   3.7351 6.084229 5.332424 
1 1 1   -4   -4    7 o  392.030   5.0264  2010.69   51.460  2049.97   74.349  1974.56   71.299  395.438   7.1995  388.132   7.0341 7.306183 10.06536 
1 1 1   -4   -4    9 o  111.801   2.1681  163.253   6.3303  158.710   8.8096  168.103   9.1023  110.222   3.0605  113.437   3.0726 -3.214424 4.336775 
1 1 1   -4   -4   10 o  232.569   4.5878  706.965   27.864   0.0000   0.0000  706.965   27.864  ?   ?   232.569   4.5878 0.000000 4.587811 
1 1 1   -4   -4   11 f   90.511   2.2325  106.997   5.2769  102.329   6.3542  117.370   9.4722   88.509   2.7490   94.774   3.8271 -6.264923 4.712107 
1 1 1   -4   -4   17 o  169.650   3.0365  376.445   13.453  366.466   16.131  399.239   24.380  167.319   3.6916  174.403   5.3529 -7.083344 6.502463 
1 1 1   -4   -4   18 o  134.694   2.3421  237.186   8.2384  254.695   12.285  222.877   11.106  139.486   3.3725  130.494   3.2588 8.992386 4.689764 
1 1 1   -4   -4   19 o   68.695   1.9827   61.679   3.5570   60.205   5.1390   63.033   4.9282   67.832   2.9010   69.415   2.7186 -1.583496 3.975753 
1 1 1   -4   -4   20 o  142.816   2.4597  266.780   9.1740  286.090   13.793  251.461   12.285  147.757   3.5746  138.550   3.3953 9.206696 4.930129 
1 1 1   -4   -4   21 o  101.375   2.2115  134.390   5.8547  145.032   8.8183  126.002   7.8293  105.226   3.2090   98.094   3.0562 7.131767 4.431508 
1 1 1   -4   -4   22 f  144.789   2.5460  274.327   9.6268  301.421   14.769  254.310   12.694  151.585   3.7307  139.276   3.4901 12.30913 5.108718 
1 1 1   -4   -4   23 o  143.536   2.5894  269.712   9.7064  239.400   12.943  308.677   14.674  135.055   3.6696  153.357   3.6639 -18.30222 5.185553 
1 1 1   -4   -4   24 o  242.796   3.4924  773.987   22.145  778.591   31.803  769.654   30.853  242.812   5.0153  241.480   4.8924 1.331924 7.006368 
1 1 1   -4   -4   25 o   15.837   4.6976   3.3618   2.0826   5.2886   3.5425   2.3442   2.5745   19.928   6.1720   14.560   5.2680 5.368234 8.114514 
1 1 1   -4   -4   26 o   62.992   2.5073   52.060   4.1247   57.738   6.4045   48.036   5.3917   66.047   3.7283   60.288   3.4388 5.759529 5.072062 
1 1 1   -4   -4   27 o   28.524   3.3876   10.892   2.4741   10.001   3.9230   11.480   3.1881   26.746   5.7848   29.079   4.3303 -2.332718 7.226029 
1 1 1   -4   -4   28 o   91.957   2.4924  111.287   5.9854  123.582   9.2792  102.527   7.8328   96.458   3.6836   87.964   3.4097 8.493599 5.019489 
1 1 1   -4   -4   29 o   15.584   4.7897   3.3080   2.1380   1.8023   3.4894   4.2131   2.7054   14.915   5.9490   17.494   5.3896 -2.578982 8.027375 
1 1 1   -4   -4   30 o   22.275   3.8782   6.8525   2.1741   2.1917   2.9925   12.063   3.1639   14.603   5.5996   29.601   4.2116 -14.99827 7.006684 
1 1 1   -4   -3    1 o  295.073   4.0180  1138.49   30.962  1148.67   44.186  1128.68   43.399  296.178   5.7127  293.598   5.6602 2.580200 8.041939 
1 1 1   -4   -3    2 o  422.147   5.4111  2332.97   59.654  2368.73   85.858  2299.60   82.945  424.799   7.7393  418.597   7.5876 6.202515 10.83826 
1 1 1   -4   -3    3 o  142.870   3.5971  266.857   13.421  266.857   13.421   0.0000   0.0000  142.870   3.5971  ?   ?  0.000000 3.597087 
1 1 1   -4   -3    4 o  193.759   2.9623  490.656   14.990  484.388   20.947  497.235   21.459  192.433   4.1683  194.965   4.2146 -2.531204 5.927692 
1 1 1   -4   -3    5 o   79.571   2.1119   82.715   4.3885   79.892   6.1300   85.682   6.2853   78.182   3.0024   80.966   2.9725 -2.784378 4.224931 
1 1 1   -4   -3    6 o  377.097   4.8662  1861.40   47.922  1844.08   67.000  1879.54   68.572  374.889   6.8435  378.450   6.9382 -3.561005 9.745335 
1 1 1   -4   -3    7 o  167.193   2.6696  365.242   11.656  357.458   16.186  373.628   16.800  165.350   3.7483  169.046   3.8054 -3.695206 5.341445 
1 1 1   -4   -3    8 o  179.869   2.7641  422.678   12.984  426.949   18.499  418.532   18.228  180.726   3.9195  178.937   3.9007 1.789368 5.529766 
1 1 1   -4   -3    9 o  174.308   3.8087  397.047   17.338  397.047   17.338   0.0000   0.0000  174.308   3.8087  ?   ?  0.000000 3.808722 
1 1 1   -4   -3   10 o  297.090   4.5565  1153.63   35.352  1124.33   42.081  1223.89   65.170  293.228   5.4952  305.671   8.1640 -12.44330 9.841135 
1 1 1   -4   -3   12 o  254.324   3.4701  845.119   23.048  841.840   32.588  848.401   32.601  253.747   4.9176  254.736   4.9005 -0.9880219 6.942500 
1 1 1   -4   -3   13 o  109.845   2.1434  157.598   6.1486  189.203   9.7588  136.793   7.9179  120.338   3.1053  102.325   2.9630 18.01280 4.292102 
1 1 1   -4   -3   14 o  164.998   2.6096  355.666   11.245  324.102   14.831  398.338   17.245  157.469   3.6065  174.566   3.7827 -17.09688 5.226442 
1 1 1   -4   -3   15 o   84.734   2.0326   93.791   4.4979   96.035   6.5484   91.787   6.1889   85.723   2.9251   83.807   2.8277 1.915230 4.068469 
1 1 1   -4   -3   16 o   91.735   2.0896  109.949   5.0060  136.374   7.9506   92.592   6.4437  102.134   2.9808   84.159   2.9318 17.97533 4.181013 
1 1 1   -4   -3   17 o  126.385   2.3370  208.775   7.7135  243.012   12.128  185.520   9.9955  136.280   3.4078  119.087   3.2140 17.19358 4.684325 
1 1 1   -4   -3   18 o   48.679   2.1147   30.972   2.6883   33.196   4.0513   29.223   3.5933   50.272   3.1010   47.172   2.9314 3.100090 4.267206 
1 1 1   -4   -3   19 f   99.006   2.2106  128.147   5.7155  149.521   8.8661  112.949   7.4764  106.875   3.1766   92.897   3.0818 13.97877 4.425826 
1 1 1   -4   -3   20 o  190.926   2.9362  477.136   14.640  503.186   21.807  455.760   19.754  195.808   4.2645  186.397   4.0582 9.411346 5.886815 
1 1 1   -4   -3   21 o  133.393   2.5129  232.790   8.7539  257.462   13.409  214.464   11.556  140.132   3.6640  127.925   3.4592 12.20758 5.038928 
1 1 1   -4   -3   22 o   67.703   2.3370   59.962   4.1320   60.215   6.1711   59.756   5.5630   67.680   3.5035   67.537   3.1541 0.1432724 4.714086 
1 1 1   -4   -3   23 o  155.260   2.7463  315.677   11.135  333.633   16.726  301.384   14.923  159.351   4.0193  151.510   3.7715 7.841141 5.511748 
1 1 1   -4   -3   24 o  187.820   3.0497  462.569   14.958  450.041   21.114  475.195   21.195  184.848   4.3738  189.981   4.2720 -5.133240 6.113935 
1 1 1   -4   -3   25 o   12.683   4.8183   1.5083   2.2028   1.9374   3.7151   1.2757   2.7356   15.698   6.1770   13.313   5.2808 2.384726 8.126596 
1 1 1   -4   -3   26 o   16.824   5.0103   3.8184   2.3656   12.809   4.5441   0.4760   2.7707   30.424   5.9323   12.378   5.1601 18.04595 7.862508 
1 1 1   -4   -3   27 o   99.055   2.5997  129.004   6.7251  116.785   9.5287  141.131   9.4929   93.851   3.8878  103.312   3.5184 -9.461693 5.243506 
1 1 1   -4   -3   28 o   37.182   3.2263   18.426   3.1018   24.714   5.1360   14.816   3.8916   42.672   4.6860   32.932   4.6547 9.739674 6.604898 
1 1 1   -4   -3   29 o   31.580   3.6924   13.486   2.9876   11.921   4.6401   14.595   3.9048   28.764   6.3472   32.527   4.7358 -3.763300 7.919223 
1 1 1   -4   -3   30 o   32.638   3.3087   14.360   2.7812   8.6618   3.9265   20.098   3.9400   24.359   6.1665   38.419   3.9849 -14.06009 7.342049 
1 1 1   -4   -3   31 o   10.726   4.9066  -1.7177   3.0828  -1.7177   3.0828   0.0000   0.0000   10.726   4.9066  ?   ?  0.000000 4.906642 
1 1 1   -4   -2    1 o  208.008   4.4471  565.784   24.158  565.784   24.158   0.0000   0.0000  208.008   4.4471  ?   ?  0.000000 4.447101 
1 1 1   -4   -2    2 o  249.382   3.5332  812.830   23.011  815.964   32.674  809.745   32.411  249.745   5.0098  248.793   4.9884 0.9514923 7.069786 
1 1 1   -4   -2    3 o  409.469   5.2549  2194.16   56.193  2191.96   79.331  2196.38   79.607  408.812   7.4306  409.218   7.4491 -0.4065857 10.52156 
1 1 1   -4   -2    4 o  215.270   3.1629  605.654   17.781  589.881   24.536  623.099   25.804  212.356   4.4244  218.244   4.5275 -5.888214 6.330365 
1 1 1   -4   -2    5 o  130.799   2.4143  223.528   8.2468  220.245   11.550  226.943   11.779  129.796   3.4073  131.754   3.4234 -1.958191 4.830092 
1 1 1   -4   -2    6 o   66.819   2.0625   58.326   3.5990   57.727   5.0633   58.939   5.1168   66.460   2.9173   67.154   2.9176 -0.6939926 4.125934 
1 1 1   -4   -2    7 f  201.114   2.9879  528.601   15.693  514.191   21.634  544.604   22.798  198.271   4.1781  204.042   4.2784 -5.771057 5.980121 
1 1 1   -4   -2    8 o  404.278   5.1574  2138.52   54.450  2135.93   76.895  2141.13   77.114  403.619   7.2952  404.108   7.3071 -0.4883728 10.32532 
1 1 1   -4   -2    9 o   87.381   2.9246   99.750   6.6738   0.0000   0.0000   99.750   6.6738  ?   ?    87.381   2.9246 0.000000 2.924578 
1 1 1   -4   -2   10 o   89.087   4.1503  103.719   9.6558   0.0000   0.0000  103.719   9.6558  ?   ?    89.087   4.1503 0.000000 4.150267 
1 1 1   -4   -2   11 o   66.626   2.0237   57.974   3.5211   57.281   5.0940   58.608   4.8725   66.219   2.9457   66.983   2.7854 -0.7638016 4.054079 
1 1 1   -4   -2   12 o  231.572   3.2917  700.626   19.907  638.593   25.789  792.081   31.314  221.029   4.4678  246.139   4.8715 -25.10909 6.610027 
1 1 1   -4   -2   13 o  237.466   3.3548  736.821   20.805  849.897   33.886  668.410   26.357  254.924   5.0899  226.114   4.4635 28.80978 6.769806 
1 1 1   -4   -2   14 o   85.355   2.1317   95.162   4.7517   91.006   6.9258   98.859   6.5313   83.453   3.1779   86.985   2.8751 -3.532150 4.285473 
1 1 1   -4   -2   15 o  285.888   3.8603  1068.82   28.821  1103.69   42.364  1038.78   39.324  290.277   5.5885  281.649   5.3463 8.628113 7.733940 
1 1 1   -4   -2   16 o   36.862   3.7849   17.963   3.5918   17.963   3.5918   0.0000   0.0000   36.862   3.7849  ?   ?  0.000000 3.784899 
1 1 1   -4   -2   17 o  142.264   2.5220  264.575   9.3697  245.299   12.788  286.915   13.767  136.905   3.5768  148.065   3.5604 -11.16003 5.046821 
1 1 1   -4   -2   18 o  113.657   2.3495  168.882   6.9738  160.662   9.7770  177.396   9.9501  110.784   3.3794  116.419   3.2727 -5.635414 4.704338 
1 1 1   -4   -2   19 o  111.096   2.3619  161.387   6.8525  175.600   10.358  150.326   9.1378  115.797   3.4253  107.154   3.2654 8.642746 4.732438 
1 1 1   -4   -2   20 f   93.524   2.3376  114.388   5.7093   99.869   7.8702  130.518   8.2949   87.308   3.4517   99.835   3.1815 -12.52702 4.694330 
1 1 1   -4   -2   21 o   61.089   2.4362   48.819   3.8866   50.241   5.8664   47.706   5.1888   61.796   3.6513   60.252   3.3103 1.543522 4.928463 
1 1 1   -4   -2   22 o   20.903   4.3527   5.9536   2.2989   5.9148   3.7298   5.9774   2.9194   21.029   6.2977   20.899   5.3318 0.1304340 8.251617 
1 1 1   -4   -2   23 o  138.153   2.7148  249.943   9.7948  243.695   13.992  255.948   13.716  136.200   3.9337  139.618   3.7619 -3.418106 5.442920 
1 1 1   -4   -2   24 o   86.620   2.5574   98.268   5.7851  111.357   9.0277   89.148   7.5356   92.048   3.7555   82.394   3.5021 9.654053 5.135048 
1 1 1   -4   -2   25 o   91.030   2.6315  108.637   6.2559  104.234   9.1671  112.474   8.5585   88.944   3.9466   92.474   3.5439 -3.529190 5.304244 
1 1 1   -4   -2   26 o   14.904   5.2492   2.6231   2.5386   2.3129   4.5186   2.7661   3.0686   17.140   6.7907   15.776   5.7447 1.363892 8.894710 
1 1 1   -4   -2   27 o  110.468   2.7136  160.577   7.8286  156.189   11.400  164.494   10.770  108.449   4.0250  111.439   3.7006 -2.990089 5.467663 
1 1 1   -4   -2   30 o   27.219   4.0384   10.203   2.7836   8.5148   4.1888   11.539   3.7251   24.041   6.5111   28.542   5.1888 -4.500648 8.325733 
1 1 1   -4   -2   31 o   23.024   4.2072   7.4346   2.4365   7.4150   3.6006   7.4512   3.3092   22.398   6.0244   22.560   5.6338 -0.1620483 8.248196 
1 1 1   -4   -1    1 o  208.963   3.1539  570.542   17.211  555.447   23.735  587.284   24.995  206.115   4.4094  211.933   4.5161 -5.817947 6.311717 
1 1 1   -4   -1    2 o  214.050   3.1822  598.682   17.789  602.228   25.294  595.211   25.022  214.608   4.5131  213.355   4.4908 1.252502 6.366762 
1 1 1   -4   -1    3 o  276.091   3.7917  996.393   27.339  995.545   38.620  997.244   38.707  275.826   5.3615  276.061   5.3689 -0.2345581 7.587542 
1 1 1   -4   -1    4 o  126.982   3.4044  210.753   11.289  210.753   11.289   0.0000   0.0000  126.982   3.4044  ?   ?  0.000000 3.404354 
1 1 1   -4   -1    5 o  373.487   4.8371  1825.74   47.180  1801.52   65.704  1851.53   67.790  370.578   6.7892  375.655   6.9101 -5.077332 9.687232 
1 1 1   -4   -1    6 o  320.324   4.2449  1342.46   35.510  1311.23   48.920  1377.24   51.626  316.281   5.9227  324.106   6.0994 -7.825165 8.501800 
1 1 1   -4   -1    7 o   96.317   2.1639  121.193   5.4430  124.388   7.7829  118.135   7.6149   97.556   3.0549   95.071   3.0671 2.484253 4.328861 
1 1 1   -4   -1    8 o  104.249   3.1134  142.018   8.4763  142.018   8.4763   0.0000   0.0000  104.249   3.1134  ?   ?  0.000000 3.113427 
1 1 1   -4   -1    9 o   81.677   2.0822   87.131   4.4413   85.182   6.2491   89.120   6.3132   80.747   2.9634   82.593   2.9269 -1.846001 4.165163 
1 1 1   -4   -1   10 o   89.696   3.0684  105.101   7.1875  105.101   7.1875   0.0000   0.0000   89.696   3.0684  ?   ?  0.000000 3.068414 
1 1 1   -4   -1   11 o  127.870   3.3152  213.617   11.071   0.0000   0.0000  213.617   11.071  ?   ?   127.870   3.3152 0.000000 3.315249 
1 1 1   -4   -1   12 o  308.830   4.1022  1246.51   33.085  1273.48   48.122  1222.33   45.562  312.003   5.9060  305.692   5.7072 6.311462 8.212976 
1 1 1   -4   -1   13 o  261.239   3.6065  891.843   24.605  941.166   37.031  852.857   32.923  268.243   5.2862  255.377   4.9366 12.86650 7.232840 
1 1 1   -4   -1   14 o  379.379   4.8954  1882.77   48.501  1937.36   71.149  1835.38   66.291  384.459   7.0863  374.263   6.7824 10.19595 9.809052 
1 1 1   -4   -1   15 o  153.162   2.6182  306.529   10.472  337.296   16.206  284.468   13.722  160.598   3.8640  147.503   3.5623 13.09489 5.255535 
1 1 1   -4   -1   16 o  140.600   2.5548  258.365   9.3808  250.842   13.371  265.657   13.164  138.469   3.6976  142.512   3.5372 -4.042084 5.116981 
1 1 1   -4   -1   17 o  137.344   2.5437  246.603   9.1238  264.470   13.771  232.624   12.181  142.137   3.7099  133.324   3.4984 8.813477 5.099250 
1 1 1   -4   -1   18 o   49.453   2.4390   31.977   3.1499   36.178   4.9330   29.085   4.0929   52.435   3.6247   47.017   3.3554 5.417889 4.939319 
1 1 1   -4   -1   19 o  126.412   2.5462  209.005   8.4057  190.576   11.608  229.322   12.188  120.602   3.6857  132.314   3.5272 -11.71221 5.101497 
1 1 1   -4   -1   20 o   84.520   2.4034   93.434   5.3049  104.789   8.1938   85.239   6.9607   89.425   3.5086   80.669   3.3041 8.755836 4.819469 
1 1 1   -4   -1   21 o  175.854   2.9546  404.911   13.569  398.236   19.202  411.568   19.176  174.150   4.2221  177.059   4.1472 -2.908432 5.918231 
1 1 1   -4   -1   22 o   78.374   2.5283   80.383   5.1748   72.612   7.4118   87.774   7.2282   74.286   3.8336   81.827   3.3825 -7.540726 5.112520 
1 1 1   -4   -1   23 o  113.615   2.6597  169.034   7.8915  163.926   11.366  173.789   10.965  111.702   3.8965  115.056   3.6492 -3.354637 5.338467 
1 1 1   -4   -1   24 o  114.631   3.0737  172.357   9.2014  170.961   16.237  173.017   11.168  113.613   5.4724  114.729   3.7274 -1.116531 6.621178 
1 1 1   -4   -1   26 o   16.828   5.5629   3.6365   2.8431   1.3735   4.9339   4.7615   3.4788   16.806   6.9357   19.016   6.1459 -2.210236 9.266912 
1 1 1   -4   -1   27 o   92.691   2.7747  113.136   6.7165  110.925   10.055  114.918   9.0253   91.279   4.2181   93.109   3.7117 -1.830177 5.618624 
1 1 1   -4   -1   28 o   47.098   3.0846   29.467   3.7730   27.162   5.7100   31.254   5.0268   44.598   4.9881   48.227   4.0281 -3.629524 6.411447 
1 1 1   -4   -1   29 o   66.905   2.8323   59.294   4.9487   57.352   7.3677   60.889   6.6797   65.038   4.3631   67.311   3.8156 -2.273483 5.796178 
1 1 1   -4   -1   30 o   14.976   5.2387   2.8538   2.5260   4.9609   3.9820   1.4350   3.2676   19.080   6.5830   14.033   5.7005 5.046564 8.708122 
1 1 1   -4   -1   31 o   33.010   3.5915   14.877   3.0461   9.9824   4.3754   19.481   4.2434   25.745   6.5051   37.430   4.4269 -11.68441 7.868493 
1 1 1   -4    0    1 o  303.639   4.1094  1205.19   32.586  1176.70   44.877  1236.95   47.392  299.875   5.7305  307.437   5.9028 -7.561249 8.226820 
1 1 1   -4    0    2 o  105.498   2.3158  145.382   6.3802  141.268   8.8869  149.757   9.1654  103.976   3.2728  107.054   3.2783 -3.078270 4.632347 
1 1 1   -4    0    3 o  199.793   3.0443  521.581   15.884  535.972   22.970  508.392   21.989  202.459   4.3445  197.186   4.2701 5.273239 6.091658 
1 1 1   -4    0    5 o   84.337   2.1572   92.920   4.7512   92.097   6.7145   93.746   6.7239   83.943   3.0629   84.692   3.0401 -0.7489014 4.315518 
1 1 1   -4    0    6 o  248.277   3.4865  805.967   22.605  816.557   32.384  795.903   31.570  249.731   4.9655  246.561   4.9029 3.170319 6.978139 
1 1 1   -4    0    7 o  283.558   3.8524  1051.46   28.528  1078.48   41.380  1026.98   39.383  286.953   5.5218  280.040   5.3851 6.913452 7.712954 
1 1 1   -4    0    8 o  157.471   2.6183  323.964   10.768  322.795   15.183  325.147   15.273  157.145   3.6997  157.715   3.7080 -0.5709991 5.238083 
1 1 1   -4    0    9 o  148.075   2.5434  286.412   9.8353  299.269   14.383  275.120   13.479  151.332   3.6394  145.100   3.5571 6.231735 5.089058 
1 1 1   -4    0   10 o  220.594   3.2059  635.727   18.469  627.262   25.923  644.452   26.319  219.066   4.5313  222.047   4.5388 -2.981110 6.413478 
1 1 1   -4    0   11 o  341.397   6.3549  1524.94   56.658  1524.94   56.658   0.0000   0.0000  341.397   6.3549  ?   ?  0.000000 6.354862 
1 1 1   -4    0   12 f  331.020   4.3666  1432.28   37.748  1417.80   53.053  1447.12   53.720  329.172   6.1715  332.557   6.1856 -3.385193 8.737783 
1 1 1   -4    0   13 o  179.769   3.9614  422.403   18.597   0.0000   0.0000  422.403   18.597  ?   ?   179.769   3.9614 0.000000 3.961362 
1 1 1   -4    0   14 o  192.094   2.9948  482.170   15.023  449.986   20.382  520.456   22.231  185.508   4.2072  199.502   4.2669 -13.99355 5.992239 
1 1 1   -4    0   15 o  202.885   3.0982  538.041   16.416  527.140   23.169  549.030   23.262  200.710   4.4202  204.842   4.3484 -4.131851 6.200540 
1 1 1   -4    0   16 o  292.559   4.0098  1120.25   30.636  1171.59   45.808  1078.71   41.207  298.784   5.8708  286.785   5.5020 11.99908 8.045984 
1 1 1   -4    0   17 o   72.976   2.4044   69.616   4.5823   61.476   6.7260   76.667   6.2597   68.418   3.7791   76.553   3.1311 -8.135414 4.907636 
1 1 1   -4    0   18 o  131.440   2.6053  225.948   8.9430  208.442   12.445  244.643   12.860  126.135   3.7779  136.670   3.6031 -10.53554 5.220675 
1 1 1   -4    0   19 o  185.446   3.0247  450.132   14.648  469.805   21.860  434.099   19.734  189.197   4.4243  181.921   4.1538 7.276627 6.068673 
1 1 1   -4    0   20 o   49.610   2.7355   32.305   3.5303   33.708   5.6187   31.390   4.5380   50.491   4.3023   48.808   3.5853 1.682861 5.600344 
1 1 1   -4    0   21 o   79.565   2.6072   82.842   5.4174   76.463   7.8437   88.661   7.4911   76.231   3.9536   82.241   3.4879 -6.009712 5.272193 
1 1 1   -4    0   23 o   56.226   3.0037   41.554   4.3945   41.218   6.8766   41.786   5.7134   55.717   4.7720   56.253   3.9135 -0.5362549 6.171489 
1 1 1   -4    0   24 o   24.372   4.6965   8.1012   2.8809   11.049   4.9284   6.5713   3.5507   28.213   6.7744   21.891   6.0222 6.322025 9.064227 
1 1 1   -4    0   25 o   44.723   3.3991   26.461   3.9403   22.334   6.1846   29.280   5.1120   40.472   6.0360   46.902   4.2187 -6.429447 7.364179 
1 1 1   -4    0   26 o   98.183   2.8402  126.793   7.2825  116.627   10.564  135.997   10.053   93.721   4.3164  101.395   3.7964 -7.674751 5.748341 
1 1 1   -4    0   27 o   83.269   2.8722   91.409   6.2460   80.585   9.0305  101.336   8.6481   77.537   4.4788   87.366   3.7904 -9.829086 5.867423 
1 1 1   -4    0   28 o   39.281   3.5150   20.667   3.5677   14.408   5.3223   25.775   4.8079   31.694   6.6428   43.656   4.2718 -11.96263 7.897815 
1 1 1   -4    0   30 o   42.173   3.2415   23.925   3.5427   18.610   5.1015   28.876   4.9237   36.123   5.5882   45.943   4.1484 -9.820576 6.959726 
1 1 1   -4    0   31 o   16.295   5.2282   3.7232   2.5210   4.1417   3.8005   3.3944   3.3688   17.674   6.3997   16.379   6.0108 1.295511 8.779840 
1 1 1   -4    1    1 o   56.476   2.2645   41.662   3.3398   41.300   4.7126   42.027   4.7340   56.127   3.2287   56.622   3.2147 -0.4947891 4.556181 
1 1 1   -4    1    2 o  271.808   3.7689  965.662   26.753  967.107   37.899  964.227   37.770  271.875   5.3379  271.471   5.3276 0.4040527 7.541585 
1 1 1   -4    1    3 f  336.100   4.4477  1477.31   39.039  1437.40   53.527  1522.66   57.061  331.289   6.1869  340.937   6.4087 -9.647705 8.907818 
1 1 1   -4    1    4 o  122.690   2.4015  196.657   7.6945  200.460   11.013  193.029   10.755  123.838   3.4052  121.521   3.3891 2.316109 4.804265 
1 1 1   -4    1    6 o  365.441   4.7528  1748.08   45.359  1730.95   63.407  1766.03   64.914  363.212   6.6848  366.849   6.7757 -3.637177 9.518210 
1 1 1   -4    1    7 o  270.460   3.7290  956.407   26.339  959.069   37.416  953.793   37.083  270.655   5.2935  269.914   5.2609 0.7411499 7.463124 
1 1 1   -4    1    8 o  255.498   3.5679  853.176   23.806  875.632   34.617  833.027   32.791  258.712   5.1237  252.354   4.9757 6.358826 7.142123 
1 1 1   -4    1    9 o  296.959   4.0042  1152.50   31.054  1151.82   44.030  1153.17   43.804  296.740   5.6817  296.916   5.6492 -0.1763611 8.012151 
1 1 1   -4    1   10 o  186.747   2.9189  455.569   14.236  451.219   20.189  459.871   20.076  185.814   4.1604  187.589   4.0980 -1.775406 5.839741 
1 1 1   -4    1   11 o  570.771   10.096  4276.08  150.488  4276.08  150.488   0.0000   0.0000  570.771   10.096  ?   ?  0.000000 10.09592 
1 1 1   -4    1   12 o  119.603   3.3533  186.908   10.474   0.0000   0.0000  186.908   10.474  ?   ?   119.603   3.3533 0.000000 3.353346 
1 1 1   -4    1   13 o  439.393   5.6126  2526.34   64.404  2682.58   97.877  2407.05   85.528  452.209   8.2879  428.504   7.6429 23.70490 11.27405 
1 1 1   -4    1   14 o  189.858   3.0196  471.044   14.972  449.767   20.765  494.083   21.607  185.446   4.2876  194.370   4.2567 -8.923645 6.041745 
1 1 1   -4    1   15 o  158.434   2.7883  328.070   11.537  302.816   15.870  356.376   16.801  152.140   3.9942  165.055   3.8978 -12.91470 5.580915 
1 1 1   -4    1   16 o  172.532   2.9027  389.214   13.079  373.085   18.302  406.045   18.697  168.801   4.1518  176.110   4.0653 -7.308624 5.810679 
1 1 1   -4    1   17 o  111.141   2.5354  161.506   7.3588  157.852   10.784  164.690   10.067  109.789   3.7612  112.169   3.4366 -2.379730 5.094796 
1 1 1   -4    1   18 o   23.227   4.0746   7.2791   2.3815   11.060   4.4792   5.7892   2.8118   28.428   6.2074   20.593   5.2211 7.834614 8.111246 
1 1 1   -4    1   21 o   93.821   2.6745  115.213   6.5529  102.700   9.3212  127.440   9.2141   88.445   4.0355   98.581   3.5790 -10.13586 5.393991 
1 1 1   -4    1   22 o   76.393   2.8225   76.431   5.6309   58.585   7.9639   94.271   7.9626   66.562   4.6099   84.763   3.5971 -18.20105 5.847228 
1 1 1   -4    1   23 o  123.231   2.8465  199.018   9.1607  195.057   13.399  202.493   12.552  121.734   4.2149  124.109   3.8728 -2.375877 5.723976 
1 1 1   -4    1   24 o   14.467   5.4290   2.0786   2.7768   0.6607   5.2894   2.6181   3.2625   16.840   7.0823   15.890   5.9000 0.9504757 9.217861 
1 1 1   -4    1   25 o   52.628   3.3110   36.586   4.5274   38.991   7.3620   35.124   5.7414   53.869   5.3019   51.352   4.3214 2.516472 6.839890 
1 1 1   -4    1   26 o   14.227   5.4753   1.8702   2.8676   3.5897   4.8939   0.9710   3.5388   18.804   7.1727   14.264   5.8788 4.540311 9.274060 
1 1 1   -4    1   27 o   67.038   3.0295   59.355   5.3038   65.225   8.4276   55.505   6.8249   69.595   4.6639   64.412   4.0783 5.183266 6.195554 
1 1 1   -4    1   28 f   38.522   3.7439   19.982   3.7188   21.867   5.8349   18.693   4.8260   39.513   5.8297   36.748   5.1718 2.764980 7.793110 
1 1 1   -4    1   29 o   54.468   4.2700   40.399   6.0251   0.0000   0.0000   40.399   6.0251  ?   ?    54.468   4.2700 0.000000 4.269995 
1 1 1   -4    1   30 o   56.491   3.1241   42.794   4.5910   36.611   6.4564   49.117   6.5296   51.274   4.8805   59.914   4.1997 -8.639297 6.438745 
1 1 1   -4    1   31 o   29.967   4.1444   12.539   3.1566   8.0392   4.4663   17.030   4.4618   22.857   6.9020   34.468   5.1117 -11.61157 8.588786 
1 1 1   -4    1   32 o   14.597   6.1935   1.1667   4.1032   1.1667   4.1032   0.0000   0.0000   14.597   6.1935  ?   ?  0.000000 6.193482 
1 1 1   -4    2    1 o  278.821   3.8651  1016.24   28.144  1040.23   40.747  994.359   38.919  281.929   5.5343  275.656   5.4062 6.272400 7.736628 
1 1 1   -4    2    2 o  161.598   2.7387  341.190   11.558  356.692   16.884  327.521   15.855  165.177   3.9140  158.283   3.8356 6.894516 5.480069 
1 1 1   -4    2    3 o   47.021   2.2832   28.884   2.8038   32.008   4.0302   25.954   3.9031   49.389   3.1410   44.431   3.3894 4.958515 4.620975 
1 1 1   -4    2    4 o  221.505   3.2585  641.369   18.849  627.250   26.096  656.768   27.255  218.938   4.5641  224.020   4.6587 -5.082184 6.521898 
1 1 1   -4    2    5 o  135.102   2.4979  238.503   8.8133  240.471   12.555  236.590   12.375  135.611   3.5450  134.513   3.5228 1.097595 4.997731 
1 1 1   -4    2    6 o  368.839   4.8039  1780.67   46.272  1778.57   65.419  1782.77   65.458  368.176   6.8039  368.612   6.7999 -0.4358521 9.619311 
1 1 1   -4    2    7 o  262.447   3.6652  900.408   25.121  925.533   36.601  878.032   34.541  265.924   5.2703  259.028   5.1061 6.895416 7.338180 
1 1 1   -4    2    8 o  229.161   3.3347  686.199   19.957  672.989   27.791  700.263   28.677  226.867   4.6907  231.414   4.7451 -4.547684 6.672203 
1 1 1   -4    2    9 o  231.184   3.3631  698.281   20.305  710.177   29.328  687.330   28.139  233.074   4.8183  229.300   4.6991 3.773163 6.730329 
1 1 1   -4    2   10 o  226.606   3.3315  670.881   19.715  680.374   28.434  662.091   27.361  228.138   4.7724  225.058   4.6552 3.079971 6.666878 
1 1 1   -4    2   11 o  265.803   3.7177  923.226   25.806  977.193   38.933  880.933   34.466  273.345   5.4540  259.560   5.0846 13.78500 7.456458 
1 1 1   -4    2   12 f   38.636   3.1914   19.637   3.1913   19.791   5.3117   19.549   3.9921   38.520   5.4311   38.464   4.0343 0.5592728E-01 6.765524 
1 1 1   -4    2   13 o  162.994   2.8315  347.108   12.052  323.987   16.689  372.313   17.424  157.423   4.0594  168.760   3.9536 -11.33798 5.666587 
1 1 1   -4    2   14 o   51.581   2.7649   34.867   3.7110   36.168   6.1378   34.118   4.6590   52.382   4.5315   50.964   3.5221 1.417744 5.739297 
1 1 1   -4    2   15 o  231.609   3.4399  701.559   20.806  750.159   31.782  665.108   27.524  239.271   5.0862  225.360   4.6768 13.91151 6.909533 
1 1 1   -4    2   18 o  122.693   2.7076  196.935   8.6755  182.828   12.406  210.435   12.136  118.083   4.0231  126.730   3.6670 -8.646339 5.443554 
1 1 1   -4    2   19 o   31.556   3.5985   13.219   2.9125   17.823   5.1358   11.037   3.5360   36.371   5.5857   28.577   4.9154 7.793976 7.440486 
1 1 1   -4    2   20 o   52.759   2.9969   36.567   4.1122   42.824   6.9308   33.168   5.1086   56.876   4.7085   50.124   3.9343 6.752094 6.135824 
1 1 1   -4    2   21 o   80.655   2.7650   85.169   5.8239   90.152   9.0473   81.643   7.6102   82.732   4.2012   78.885   3.6941 3.847183 5.594358 
1 1 1   -4    2   22 o   98.193   2.8393  126.308   7.2809  121.690   10.726  130.253   9.9149   96.186   4.2702   99.586   3.8124 -3.399811 5.724414 
1 1 1   -4    2   23 o  146.380   2.9994  280.994   11.466  281.720   16.912  280.376   15.598  146.200   4.4295  145.950   4.0923 0.2496338 6.030533 
1 1 1   -4    2   24 o   23.905   5.5257   7.8918   3.3805  -3.7105   5.9877   13.320   4.0957   15.007   6.8547   31.294   5.1935 -16.28778 8.599987 
1 1 1   -4    2   25 o   97.370   2.9794  124.669   7.5760  127.749   11.665  122.421   9.9636   98.108   4.5527   96.229   3.9648 1.879433 6.037086 
1 1 1   -4    2   26 o   43.279   3.8216   25.025   4.2749   21.391   6.5969   27.656   5.6129   39.067   6.7076   45.222   4.8273 -6.155239 8.264089 
1 1 1   -4    2   27 o   85.799   3.0122   97.306   6.7494   84.289   9.7880  109.107   9.3195   79.006   4.7662   90.461   3.9449 -11.45468 6.187012 
1 1 1   -4    2   28 o   34.811   4.1435   16.511   3.6929   16.434   5.8753   16.561   4.7480   33.570   6.9313   34.355   5.4759 -0.7845612 8.833321 
1 1 1   -4    2   29 o   27.169   4.8546   10.397   3.3180   11.174   5.0344   9.8006   4.4117   27.300   7.0216   25.728   6.5492 1.571568 9.601767 
1 1 1   -4    2   30 o   25.321   4.9444   9.1717   3.1523   11.343   4.9596   7.7002   4.0831   27.268   6.9455   22.665   6.5374 4.603077 9.538260 
1 1 1   -4    2   31 o   31.246   4.1480   13.663   3.3011   12.882   4.9004   14.311   4.4667   28.923   6.6295   31.123   5.7059 -2.199501 8.746863 
1 1 1   -4    2   32 o   17.319   5.7657   4.3512   3.0522   3.7596   4.4309   4.8855   4.2106   17.384   6.7734   18.511   6.7310 -1.126652 9.549132 
1 1 1   -4    3    1 o  343.083   4.5531  1539.80   40.795  1555.82   58.400  1524.53   57.010  344.535   6.4906  341.071   6.4004 3.464264 9.115582 
1 1 1   -4    3    2 o  217.109   3.2451  616.116   18.399  621.400   26.189  610.966   25.855  217.925   4.6017  216.089   4.5816 1.835388 6.493608 
1 1 1   -4    3    3 o  166.694   2.7919  363.129   12.154  355.449   16.907  371.341   17.483  164.855   3.9272  168.497   3.9732 -3.641861 5.586512 
1 1 1   -4    3    4 f   85.691   2.2784   95.938   5.0986   94.937   7.2190   96.935   7.2021   85.217   3.2438   86.111   3.2027 -0.8932266 4.558413 
1 1 1   -4    3    5 o  154.214   3.7846  311.013   15.242   0.0000   0.0000  311.013   15.242  ?   ?   154.214   3.7846 0.000000 3.784582 
1 1 1   -4    3    6 o  333.583   4.4314  1455.61   38.604  1502.02   56.536  1415.08   52.841  338.532   6.3949  328.633   6.1570 9.899597 8.877077 
1 1 1   -4    3    7 o  261.816   3.6733  895.906   25.115  897.956   35.655  893.886   35.384  261.991   5.2112  261.399   5.1833 0.5919189 7.350068 
1 1 1   -4    3    8 o  379.803   4.9429  1886.08   49.027  1910.96   70.540  1862.84   68.189  382.032   7.0704  377.213   6.9220 4.819122 9.894705 
1 1 1   -4    3    9 o  312.368   4.2163  1275.21   34.395  1310.51   50.266  1244.13   47.165  316.511   6.0812  308.412   5.8559 8.099487 8.442342 
1 1 1   -4    3   10 o   76.664   3.4059   76.791   6.8189   0.0000   0.0000   76.791   6.8189  ?   ?    76.664   3.4059 0.000000 3.405857 
1 1 1   -4    3   11 o  394.440   5.1233  2034.63   52.774  2007.52   73.932  2062.80   75.356  391.509   7.2310  396.856   7.2710 -5.347260 10.25447 
1 1 1   -4    3   12 o  424.475   7.7892  2362.36   86.345  2362.36   86.345   0.0000   0.0000  424.475   7.7892  ?   ?  0.000000 7.789196 
1 1 1   -4    3   15 o  256.558   3.7159  861.316   24.897  837.399   34.766  886.495   35.671  252.699   5.2681  260.004   5.2534 -7.305313 7.439821 
1 1 1   -4    3   16 o   36.165   3.4409   17.272   3.2106   8.1107   5.1261   23.186   4.1184   24.658   7.3827   41.907   3.8046 -17.24896 8.305411 
1 1 1   -4    3   17 f   37.796   3.2271   18.836   3.1548   19.725   5.4819   18.396   3.8576   38.317   5.6477   37.246   4.0302 1.070969 6.938294 
1 1 1   -4    3   18 o   67.567   2.7493   59.734   4.8512   55.745   7.5406   62.551   6.3367   65.011   4.4686   69.006   3.5281 -3.995277 5.693452 
1 1 1   -4    3   19 o   80.965   2.7295   85.792   5.7713   97.235   9.3789   78.818   7.3217   86.065   4.1728   77.538   3.6158 8.526794 5.521459 
1 1 1   -4    3   20 o   99.907   2.7925  130.675   7.2858  123.913   10.873  136.186   9.8153   97.117   4.2871  101.893   3.6886 -4.776855 5.655555 
1 1 1   -4    3   21 o  106.497   2.8258  148.531   7.8592  171.994   12.721  134.046   9.9950  114.386   4.2583  101.053   3.7874 13.33373 5.698912 
1 1 1   -4    3   22 o   29.034   4.5551   11.367   3.3401   5.4892   5.8601   14.196   4.0651   21.995   7.9495   32.439   4.9558 -10.44394 9.367719 
1 1 1   -4    3   23 o   40.649   3.8568   21.932   4.0452   15.894   6.7011   25.394   5.0739   33.724   7.7688   43.643   4.5171 -9.919735 8.986628 
1 1 1   -4    3   24 o   54.249   3.4750   38.888   4.8972   29.526   7.9139   44.699   6.2343   46.429   6.7224   58.039   4.1403 -11.60917 7.895137 
1 1 1   -4    3   25 o  111.973   3.0206  165.083   8.8328  160.617   13.254  168.651   11.847  109.841   4.6205  112.817   4.0210 -2.976074 6.125199 
1 1 1   -4    3   26 o   34.538   4.2213   16.126   3.7282   24.090   6.6590   12.490   4.4996   41.565   6.3350   29.818   5.9863 11.74674 8.715947 
1 1 1   -4    3   27 o   32.925   4.5700   14.847   3.8235   13.896   6.4093   15.373   4.7640   30.637   7.9441   33.104   5.7174 -2.466585 9.787651 
1 1 1   -4    3   28 o   33.573   4.1864   15.428   3.5907   15.878   5.8541   15.156   4.5464   32.811   7.0426   32.744   5.5126 0.6723404E-01 8.943525 
1 1 1   -4    3   29 o   13.493   5.4182   1.4629   2.9153  -2.3830   4.3973   4.4793   3.8942   12.701   5.8284   18.336   6.4968 -5.634990 8.728016 
1 1 1   -4    3   30 o   28.438   4.7372   11.491   3.3944   4.2513   4.8086   18.682   4.7922   18.504   7.0976   36.122   5.2324 -17.61802 8.817849 
1 1 1   -4    3   31 o   8.6388   4.1391  -3.3482   2.6717   0.6750   4.0623  -6.4152   3.5468   14.109   6.0782   8.9681   4.4025 5.140818 7.505108 
1 1 1   -4    4    1 o  222.385   3.3306  646.541   19.343  636.626   26.881  657.188   27.855  220.546   4.6672  224.069   4.7602 -3.522705 6.666482 
1 1 1   -4    4    2 o  138.930   2.6071  252.223   9.4591  251.152   13.344  253.303   13.410  138.582   3.6872  139.174   3.6896 -0.5920258 5.216211 
1 1 1   -4    4    3 o   95.146   2.3541  118.279   5.8495  115.659   8.2427  120.937   8.3024   94.056   3.3557   96.180   3.3054 -2.123825 4.710273 
1 1 1   -4    4    5 o   48.554   2.4847   30.880   3.1400   30.277   4.5347   31.436   4.3521   47.987   3.6458   48.921   3.4282 -0.9340057 5.004450 
1 1 1   -4    4    6 o  176.350   2.8937  406.326   13.327  403.247   18.812  409.429   18.882  175.628   4.1015  176.970   4.0856 -1.341980 5.789214 
1 1 1   -4    4    7 o  493.164   6.2413  3182.79   80.383  3164.11  113.042  3201.90  114.325  491.176   8.8127  494.089   8.8602 -2.912750 12.49665 
1 1 1   -4    4    8 o  207.204   3.1968  560.895   17.299  551.958   24.289  570.095   24.643  205.493   4.5260  208.842   4.5183 -3.349274 6.395278 
1 1 1   -4    4    9 o  393.126   5.1247  2020.76   52.613  2001.05   73.827  2041.11   75.000  390.942   7.2312  394.830   7.2737 -3.887573 10.25654 
1 1 1   -4    4   12 o  269.709   3.8418  950.943   27.060  930.112   37.978  972.424   38.565  266.584   5.4551  272.584   5.4175 -6.000580 7.688167 
1 1 1   -4    4   13 o  313.650   6.0137  1289.34   49.259   0.0000   0.0000  1289.34   49.259  ?   ?   313.650   6.0137 0.000000 6.013719 
1 1 1   -4    4   14 o  186.324   4.5309  454.609   22.047  454.609   22.047   0.0000   0.0000  186.324   4.5309  ?   ?  0.000000 4.530942 
1 1 1   -4    4   15 o   36.298   3.5062   17.402   3.2823   20.335   5.7669   15.997   3.9919   38.917   5.8558   34.648   4.5193 4.268517 7.396920 
1 1 1   -4    4   16 o   78.191   2.7106   79.965   5.5349   68.071   8.1774   90.022   7.5191   71.914   4.3750   82.917   3.4724 -11.00377 5.585533 
1 1 1   -4    4   17 o   15.212   5.1127   2.8449   2.3996   0.8360   4.9053   3.4769   2.7513   16.532   6.8766   16.628   5.4712 -0.9605217E-01 8.787607 
1 1 1   -4    4   18 o   82.857   2.7275   89.843   5.9018   92.173   9.1589   88.188   7.7177   83.800   4.1851   82.023   3.6030 1.776688 5.522352 
1 1 1   -4    4   19 o   77.712   2.8031   79.059   5.6888   84.692   9.0235   75.343   7.3286   80.177   4.3256   75.791   3.7026 4.385208 5.693839 
1 1 1   -4    4   20 o   18.449   5.5494   4.5327   2.8914  -0.5155   5.6586   6.3166   3.3637   16.581   7.1584   21.512   5.8383 -4.930395 9.237337 
1 1 1   -4    4   21 o   92.804   2.8919  112.839   7.0088  118.475   10.982  108.965   9.1041   94.879   4.4321   91.082   3.8275 3.796928 5.856020 
1 1 1   -4    4   22 o  117.776   2.9571  181.888   9.0953  172.301   13.489  189.880   12.316  114.310   4.5187  120.143   3.9253 -5.833328 5.985540 
1 1 1   -4    4   23 o   52.568   3.5701   36.517   4.8720   28.733   7.8786   41.336   6.1995   45.842   6.7860   55.805   4.2867 -9.963818 8.026577 
1 1 1   -4    4   24 o   88.985   3.0910  104.150   7.1832  105.554   11.240  103.180   9.3393   88.987   4.8549   88.342   4.0481 0.6452637 6.321174 
1 1 1   -4    4   25 o   31.338   4.6364   13.376   3.6799   19.073   6.5530   10.752   4.4473   36.717   7.0908   27.607   6.3068 9.109999 9.489717 
1 1 1   -4    4   26 o   52.033   3.5626   36.107   4.8120   35.541   7.8192   36.453   6.1049   50.660   6.0286   51.946   4.5460 -1.286697 7.550504 
1 1 1   -4    4   27 o   15.002   5.7125   2.3275   3.1008   3.3618   5.8126   1.9161   3.6660   19.162   7.6662   15.274   6.0960 3.887547 9.794466 
1 1 1   -4    4   29 o   22.627   5.4583   7.4646   3.1881   7.6266   4.7703   7.3337   4.2859   22.548   7.1874   22.159   6.7766 0.3889046 9.878311 
1 1 1   -4    4   31 o   14.467   5.6041   2.3595   3.0194   2.9830   4.4685   1.8356   4.0960   16.613   6.6950   15.135   6.2887 1.478270 9.185316 
1 1 1   -4    5    1 o  196.445   3.1019  504.429   15.913  488.781   21.936  521.811   23.120  193.277   4.3460  199.692   4.4334 -6.415466 6.208282 
1 1 1   -4    5    2 o   27.973   3.3443   10.375   2.3946   10.759   3.4913   10.034   3.2907   28.265   4.9078   27.291   4.7919 0.9739799 6.859221 
1 1 1   -4    5    3 o  178.516   2.9382  416.462   13.698  423.284   19.665  410.031   19.092  179.897   4.1857  177.062   4.1289 2.834732 5.879419 
1 1 1   -4    5    4 o   35.437   2.9857   16.526   2.7374   16.021   3.9896   16.975   3.7628   34.710   4.5078   35.798   4.0987 -1.088745 6.092595 
1 1 1   -4    5    5 o  346.260   4.6069  1567.78   41.659  1566.31   58.935  1569.24   58.894  345.852   6.5251  346.177   6.5145 -0.3252869 9.220398 
1 1 1   -4    5    8 f  208.919   3.8491  570.364   21.001  572.307   26.005  566.721   35.607  209.232   4.7592  208.099   6.5520 1.132965 8.098056 
1 1 1   -4    5   10 f  297.991   4.1514  1160.76   32.306  1123.63   44.392  1202.57   47.104  293.034   5.8009  303.137   5.9502 -10.10233 8.309929 
1 1 1   -4    5   11 o   42.978   3.2751   24.278   3.6482   33.383   6.4182   19.932   4.4342   50.275   4.9528   38.787   4.4587 11.48787 6.664056 
1 1 1   -4    5   12 o  274.935   3.9269  988.473   28.195  938.977   38.418  1046.26   41.509  267.776   5.4937  282.639   5.6236 -14.86356 7.861672 
1 1 1   -4    5   13 o  192.659   4.6519  486.014   23.405  486.014   23.405   0.0000   0.0000  192.659   4.6519  ?   ?  0.000000 4.651890 
1 1 1   -4    5   14 o  191.014   3.1904  477.238   15.915  465.996   22.724  488.061   22.297  188.575   4.6143  193.016   4.4233 -4.440750 6.392027 
1 1 1   -4    5   15 o   92.061   2.7296  110.843   6.5624  101.591   9.7671  118.456   8.8603   88.035   4.2483   95.116   3.5670 -7.080795 5.547192 
1 1 1   -4    5   16 o  162.489   3.0029  345.548   12.743  347.301   18.756  344.046   17.366  162.683   4.4147  161.973   4.1055 0.7098999 6.028636 
1 1 1   -4    5   17 o   84.951   2.7572   94.435   6.1170   79.443   9.0365  107.116   8.3104   77.652   4.4750   90.413   3.5196 -12.76061 5.693292 
1 1 1   -4    5   18 o   75.951   2.8736   75.521   5.6997   61.630   8.4549   87.093   7.7167   68.292   4.7707   81.499   3.6256 -13.20767 5.992074 
1 1 1   -4    5   19 o   58.419   3.0877   44.834   4.6939   40.062   7.7280   47.624   5.9087   54.843   5.4687   60.126   3.7823 -5.283073 6.649225 
1 1 1   -4    5   20 o   75.504   3.0031   74.696   5.9216   89.292   10.047   66.926   7.3301   82.217   4.6986   71.272   3.9537 10.94523 6.140747 
1 1 1   -4    5   21 o   88.374   3.0486  102.405   7.0359  107.796   11.278   98.970   9.0027   90.268   4.8014   86.753   3.9737 3.515800 6.232464 
1 1 1   -4    5   22 o  141.210   3.1307  261.725   11.545  252.988   17.171  268.934   15.597  138.368   4.7518  142.853   4.1809 -4.484848 6.329220 
1 1 1   -4    5   23 o   8.4434   4.0917  -4.6261   2.7935  -6.5556   6.4609  -4.1824   3.0981   14.323   6.7367   9.3816   4.4848 4.941303 8.093019 
1 1 1   -4    5   24 o   62.550   3.4814   51.809   5.6643   40.269   8.7375   60.175   7.4393   54.239   6.2849   67.201   4.2611 -12.96130 7.593222 
1 1 1   -4    5   25 o   84.310   3.2695   94.008   7.1986   77.376   10.707  107.729   9.7245   75.456   5.4707   89.908   4.1416 -14.45236 6.861591 
1 1 1   -4    5   26 o   22.856   5.6951   7.4231   3.3870   2.0385   6.2987   9.6134   4.0173   18.712   7.7886   25.947   6.0414 -7.234653 9.857046 
1 1 1   -4    5   28 o   81.896   5.8805   95.304   12.493   0.0000   0.0000   95.304   12.493  ?   ?    81.896   5.8805 0.000000 5.880461 
1 1 1   -4    5   29 o   26.142   5.3727   9.9622   3.5454   7.9392   5.3674   11.528   4.7221   22.770   7.6465   27.498   6.6488 -4.727972 10.13294 
1 1 1   -4    5   30 o   16.558   5.9367   3.7403   3.2610   7.5043   4.9182   0.7875   4.3561   21.846   7.3196   14.579   6.2873 7.266937 9.649208 
1 1 1   -4    6    4 o  271.976   4.5053  967.056   32.000  1010.15   41.076  900.525   51.040  277.872   5.6603  262.179   7.4545 15.69339 9.359974 
1 1 1   -4    6    5 o  246.693   3.6103  795.207   23.259  784.322   32.608  806.483   33.187  244.914   5.0982  248.349   5.1170 -3.434753 7.223247 
1 1 1   -4    6    6 o  690.814   8.5606  6254.84  154.441  6271.89  219.402  6238.09  217.435  690.437   12.168  688.608   12.091 1.829834 17.15389 
1 1 1   -4    6    8 o  154.901   2.8880  313.460   11.683  326.481   17.300  302.545   15.839  158.044   4.1916  152.147   3.9864 5.896362 5.784572 
1 1 1   -4    6    9 o  327.628   4.4726  1403.40   38.268  1400.65   54.339  1406.11   53.902  327.094   6.3612  327.739   6.2977 -0.6455078 8.951378 
1 1 1   -4    6   10 f  119.704   2.7469  187.211   8.5872  164.174   12.136  210.310   12.152  112.058   4.1470  126.847   3.6685 -14.78928 5.536730 
1 1 1   -4    6   11 o  153.184   2.9161  306.643   11.666  305.052   17.164  308.009   15.904  152.714   4.3036  153.473   3.9680 -0.7583008 5.853733 
1 1 1   -4    6   12 o  137.475   4.2443  247.333   15.238  247.333   15.238   0.0000   0.0000  137.475   4.2443  ?   ?  0.000000 4.244271 
1 1 1   -4    6   13 o  128.524   3.4967  216.115   11.737  199.299   13.622  264.558   23.120  123.366   4.2282  141.896   6.2392 -18.52972 7.536963 
1 1 1   -4    6   14 o  265.967   3.9058  926.582   27.129  872.650   36.776  990.967   40.182  257.724   5.4641  274.597   5.6033 -16.87299 7.826441 
1 1 1   -4    6   15 f  150.153   2.9523  295.036   11.577  287.625   16.846  301.669   15.936  148.066   4.3565  151.690   4.0229 -3.624374 5.929781 
1 1 1   -4    6   16 o  101.438   2.7658  134.644   7.3268  138.688   11.329  131.737   9.6061  102.805   4.2197  100.256   3.6690 2.549118 5.591731 
1 1 1   -4    6   17 f  131.018   2.8949  224.733   9.9051  209.624   14.281  238.739   13.750  126.332   4.3286  134.893   3.9031 -8.561897 5.828520 
1 1 1   -4    6   18 f   91.806   2.9311  110.377   7.0273   92.235   10.409  125.572   9.5259   83.584   4.7885   97.832   3.7284 -14.24809 6.068850 
1 1 1   -4    6   19 o   87.155   2.9678   99.512   6.7550   94.508   10.430  103.127   8.8655   84.592   4.7404   88.628   3.8303 -4.035622 6.094485 
1 1 1   -4    6   20 o   64.287   3.2895   54.353   5.5041   50.915   8.9968   56.409   6.9582   61.782   5.6383   65.368   4.0967 -3.586643 6.969450 
1 1 1   -4    6   21 o   88.046   3.1253  101.725   7.1862   99.537   11.539  103.111   9.1848   86.589   5.1256   88.509   3.9736 -1.920601 6.485514 
1 1 1   -4    6   22 o   70.730   3.3692   65.780   6.2233   54.882   10.120   72.407   7.8920   63.819   6.1482   73.974   4.1013 -10.15473 7.390560 
1 1 1   -4    6   23 o   12.807   5.3615   0.4481   3.0094   8.7877   7.0012  -1.4419   3.3330   25.802   8.7327   11.712   5.2540 14.09050 10.19139 
1 1 1   -4    6   24 o   29.193   5.4874   11.837   4.0300   6.1621   7.0148   14.633   4.9236   23.062   8.6340   32.362   6.0480 -9.300077 10.54158 
1 1 1   -4    6   26 o   40.974   3.9797   22.723   4.2048   25.977   7.1808   21.026   5.1870   42.577   6.6778   38.905   5.2384 3.671856 8.487267 
1 1 1   -4    6   27 o   55.576   3.4591   41.558   4.9956   33.206   7.2390   49.151   6.9027   48.338   5.8538   59.899   4.4444 -11.56048 7.349802 
1 1 1   -4    6   28 o   33.149   4.4234   15.327   3.7338   9.3212   5.4412   20.672   5.1330   24.541   7.6572   38.083   5.3051 -13.54211 9.315449 
1 1 1   -4    6   29 o   31.859   4.7055   14.468   3.7972   8.0822   5.4251   20.602   5.3167   22.671   7.6871   37.516   5.5980 -14.84449 9.509439 
1 1 1   -4    6   30 o   20.400   6.1046   6.4035   3.5055   1.9852   5.1683   10.168   4.7707   16.346   6.9440   25.110   7.0082 -8.763874 9.865794 
1 1 1   -4    7    1 o  464.079   5.9404  2818.13   71.995  2807.01  101.388  2829.44  102.249  462.679   8.3910  464.515   8.4288 -1.835846 11.89341 
1 1 1   -4    7    2 o  389.350   5.1106  1982.35   51.964  1999.47   74.291  1965.95   72.711  390.734   7.2805  387.460   7.1859 3.274445 10.22949 
1 1 1   -4    7    3 o  134.325   3.9292  235.796   13.784  235.796   13.784   0.0000   0.0000  134.325   3.9292  ?   ?  0.000000 3.929237 
1 1 1   -4    7    4 o  288.240   5.7115  1086.68   42.993   0.0000   0.0000  1086.68   42.993  ?   ?   288.240   5.7115 0.000000 5.711495 
1 1 1   -4    7    5 o  236.233   3.5565  729.179   21.941  713.911   30.640  745.248   31.434  233.670   5.0210  238.742   5.0417 -5.072052 7.115421 
1 1 1   -4    7    7 o  164.031   2.9899  351.520   12.808  340.446   18.036  362.785   18.191  161.382   4.2795  166.596   4.1812 -5.214706 5.983051 
1 1 1   -4    7    8 o  261.235   3.8444  891.981   26.227  880.818   37.014  903.236   37.168  259.466   5.4625  262.751   5.4167 -3.285370 7.692818 
1 1 1   -4    7    9 o  135.898   2.9636  241.316   10.518  227.467   14.716  255.776   15.038  131.892   4.2726  139.866   4.1169 -7.973740 5.933280 
1 1 1   -4    7   10 o  101.995   2.7624  135.939   7.3581  153.868   11.919  124.899   9.3531  108.461   4.2081   97.739   3.6643 10.72218 5.579873 
1 1 1   -4    7   11 o  139.786   2.8664  255.408   10.464  249.708   15.332  260.379   14.317  138.132   4.2502  141.079   3.8859 -2.946594 5.758864 
1 1 1   -4    7   12 o   43.743   3.4684   25.190   3.9297   19.262   6.6662   28.347   4.8649   37.662   7.0364   46.355   4.0595 -8.692940 8.123469 
1 1 1   -4    7   13 o   89.749   2.7573  105.340   6.4626  117.446   10.412   97.754   8.2426   94.668   4.2114   86.406   3.6528 8.262070 5.574876 
1 1 1   -4    7   14 o  158.238   4.1212  328.324   17.031   0.0000   0.0000  328.324   17.031  ?   ?   158.238   4.1212 0.000000 4.121233 
1 1 1   -4    7   15 f  116.659   2.8765  178.113   8.7635  166.132   12.907  188.362   11.937  112.495   4.3932  119.865   3.8134 -7.369247 5.817397 
1 1 1   -4    7   16 o   95.803   2.8770  120.156   7.1981  108.659   10.731  129.561   9.7054   90.932   4.5188   99.393   3.7391 -8.461113 5.865184 
1 1 1   -4    7   17 o  176.081   3.2177  406.280   14.796  396.919   21.508  414.692   20.387  173.682   4.7418  177.623   4.3950 -3.941544 6.465355 
1 1 1   -4    7   18 o  153.579   3.1206  309.098   12.516  309.537   18.688  308.741   16.854  153.348   4.6665  153.265   4.2108 0.8303833E-01 6.285499 
1 1 1   -4    7   19 o   86.712   3.0978   98.568   7.0149   96.111   11.093  100.206   9.0553   85.212   5.0069   87.319   3.9710 -2.107086 6.390477 
1 1 1   -4    7   20 o   65.955   3.2506   57.096   5.5990   54.858   9.3246   58.358   7.0017   64.086   5.6285   66.465   4.0532 -2.378952 6.936043 
1 1 1   -4    7   21 o   43.596   3.9669   25.244   4.4669   32.290   8.3852   22.452   5.2782   48.655   6.7838   40.869   5.0530 7.785992 8.458882 
1 1 1   -4    7   24 o   28.906   5.4082   11.649   3.9325   7.8687   7.2547   13.222   4.6796   24.590   8.8509   30.626   6.0654 -6.036249 10.72971 
1 1 1   -4    7   25 o   31.145   4.7880   13.401   3.7697   18.652   7.0108   11.265   4.4710   35.533   7.7714   28.003   6.2699 7.530558 9.985281 
1 1 1   -4    7   26 o   58.798   3.5633   46.490   5.4457   33.410   8.0725   57.414   7.3772   48.130   6.5959   64.898   4.3783 -16.76837 7.916820 
1 1 1   -4    7   27 o   30.314   4.8694   12.986   3.7245   13.264   5.6308   12.771   4.9660   29.363   7.3578   29.167   6.6652 0.1959915 9.927859 
1 1 1   -4    7   28 o   13.488   5.5871   1.1740   3.2189  -0.2957   4.8206   2.3566   4.3241   14.534   6.4313   16.101   6.5510 -1.566324 9.180263 
1 1 1   -4    7   29 o   31.738   4.9824   14.632   3.9937   11.863   5.6736   17.351   5.6225   26.729   7.7052   33.360   6.6866 -6.631147 10.20204 
1 1 1   -4    7   30 o   25.495   5.7863   9.9647   3.7643   3.9613   5.3284   15.946   5.3187   18.000   7.2909   31.772   6.6247 -13.77174 9.851077 
1 1 1   -4    8    1 o  464.103   5.9609  2817.68   72.248  2775.07  100.468  2863.31  103.970  460.173   8.3601  467.400   8.5177 -7.226868 11.93495 
1 1 1   -4    8    2 o  298.391   4.1806  1163.67   32.578  1159.41   45.986  1167.97   46.158  297.708   5.9148  298.805   5.9152 -1.097168 8.365034 
1 1 1   -4    8    3 o  326.946   4.4762  1397.27   38.219  1366.91   52.950  1430.29   55.222  323.208   6.2732  330.602   6.3960 -7.393616 8.958927 
1 1 1   -4    8    4 o  347.737   4.6980  1580.89   42.664  1554.59   59.444  1608.83   61.269  344.625   6.6049  350.574   6.6922 -5.949158 9.402683 
1 1 1   -4    8    5 o  581.971   7.3160  4436.53  111.191  4378.01  155.029  4498.53  159.565  577.228   10.284  585.062   10.443 -7.834167 14.65708 
1 1 1   -4    8    6 o  184.129   3.2003  442.988   15.389  451.758   22.443  435.206   21.141  185.876   4.6234  182.449   4.4370 3.427063 6.408037 
1 1 1   -4    8    7 o  268.608   3.9326  943.156   27.586  949.108   39.663  937.579   38.393  269.296   5.6398  267.671   5.4923 1.624847 7.872275 
1 1 1   -4    8    8 o  282.107   4.0732  1040.62   30.009  984.213   40.450  1109.67   44.752  274.179   5.6493  291.097   5.8868 -16.91785 8.158967 
1 1 1   -4    8    9 o  416.885   5.4602  2276.30   59.445  2208.92   81.771  2351.83   86.571  410.068   7.6357  423.058   7.8357 -12.98978 10.94086 
1 1 1   -4    8   10 o  100.312   2.7824  131.526   7.2891  133.812   11.334  129.913   9.5187  101.109   4.2924   99.658   3.6574 1.450699 5.639248 
1 1 1   -4    8   11 f   57.966   3.0786   44.067   4.6437   48.222   7.9921   41.950   5.7057   60.426   5.1125   56.476   3.8923 3.949585 6.425604 
1 1 1   -4    8   12 o  108.679   2.8243  154.481   8.0159  136.305   11.589  171.152   11.099  101.970   4.3520  114.324   3.7175 -12.35381 5.723607 
1 1 1   -4    8   13 o   40.514   3.6645   21.678   3.8352   11.597   6.7397   26.506   4.6639   29.206   8.3917   44.785   4.0309 -15.57847 9.309627 
1 1 1   -4    8   14 o  166.737   4.6697  365.231   20.334  365.231   20.334   0.0000   0.0000  166.737   4.6697  ?   ?  0.000000 4.669697 
1 1 1   -4    8   15 o  144.563   3.0545  273.679   11.532  256.503   16.665  289.460   15.973  139.702   4.5678  148.495   4.1189 -8.793686 6.150674 
1 1 1   -4    8   16 o  121.082   2.9858  192.023   9.4413  174.153   13.812  207.697   12.935  115.071   4.5960  125.785   3.9378 -10.71447 6.052276 
1 1 1   -4    8   17 o  133.428   3.0981  233.290   10.795  214.440   15.701  250.192   14.867  127.627   4.7107  137.988   4.1256 -10.36053 6.261922 
1 1 1   -4    8   18 o  273.845   4.1430  986.045   29.629  907.044   39.493  1087.76   44.813  261.790   5.7766  286.543   5.9885 -24.75244 8.320524 
1 1 1   -4    8   19 o  138.060   3.1753  250.082   11.449  267.332   18.065  238.504   14.800  142.285   4.8616  134.582   4.2110 7.703094 6.431791 
1 1 1   -4    8   21 o  142.202   3.3729  266.115   12.526  242.052   18.363  287.053   17.129  134.894   5.2127  147.265   4.4539 -12.37103 6.856356 
1 1 1   -4    8   22 o  106.013   3.2432  148.172   8.9791  152.101   14.676  145.822   11.351  106.574   5.2731  104.851   4.1456 1.722771 6.707596 
1 1 1   -4    8   23 o   60.091   3.7700   48.143   5.8863   45.322   10.236   49.537   7.1949   56.872   7.0426   60.666   4.5750 -3.794212 8.398125 
1 1 1   -4    8   24 f   10.249   4.7319  -2.1875   2.9607  -2.7555   6.3136  -2.0273   3.3521   15.640   7.1030   11.192   5.1188 4.447289 8.755253 
1 1 1   -4    8   25 o   53.631   3.7193   38.736   5.1770   22.585   7.6940   52.098   6.9982   38.808   7.8612   61.897   4.3571 -23.08960 8.987917 
1 1 1   -4    8   26 o   26.925   5.4137   10.436   3.6747   4.8106   5.4933   14.992   4.9436   19.808   7.5889   32.037   6.1320 -12.22908 9.756712 
1 1 1   -4    8   27 o   28.898   5.0470   11.972   3.6703   9.5641   5.7500   13.628   4.7679   24.652   7.8945   30.216   6.2485 -5.563717 10.06815 
1 1 1   -4    8   28 o   25.543   5.7543   9.8311   3.7463   4.4552   5.3939   14.841   5.2071   18.773   7.4252   30.917   6.6468 -12.14418 9.965610 
1 1 1   -4    8   29 o   27.045   7.8791   12.484   5.9047   12.484   5.9047   0.0000   0.0000   27.045   7.8791  ?   ?  0.000000 7.879096 
1 1 1   -4    9    1 o  209.352   3.3706  572.665   18.428  551.110   25.370  596.739   26.812  205.310   4.7317  213.636   4.8057 -8.325974 6.744145 
1 1 1   -4    9    2 o   67.853   3.0424   60.150   5.3911   57.508   7.5354   62.920   7.7161   66.182   4.3847   69.246   4.2880 -3.064766 6.132893 
1 1 1   -4    9    3 o  348.008   4.7294  1583.58   42.983  1552.15   59.623  1617.59   62.022  344.308   6.6309  351.474   6.7570 -7.165771 9.467093 
1 1 1   -4    9    4 o   85.376   3.0491   95.235   6.7983   86.248   9.7981  103.578   9.4403   81.082   4.6466   89.016   4.0609 -7.933708 6.171070 
1 1 1   -4    9    5 o  250.246   3.7722  818.544   24.652  796.529   34.335  841.968   35.416  246.733   5.3286  253.671   5.3461 -6.938293 7.548205 
1 1 1   -4    9    6 o  258.710   3.8596  875.010   26.077  883.328   37.659  867.347   36.144  259.771   5.5511  257.430   5.3763 2.340820 7.727818 
1 1 1   -4    9    7 o  401.104   5.3219  2106.38   55.747  2080.20   78.192  2133.44   79.500  398.075   7.5215  403.128   7.5515 -5.052643 10.65822 
1 1 1   -4    9    8 o  190.154   3.3367  472.759   16.570  465.613   23.527  479.792   23.341  188.583   4.7771  191.445   4.6686 -2.861176 6.679578 
1 1 1   -4    9    9 o  147.795   2.9742  285.587   11.479  266.667   16.435  303.611   16.041  142.706   4.4099  152.305   4.0330 -9.599487 5.975939 
1 1 1   -4    9   10 o  124.561   2.9734  202.914   9.6724  169.076   13.560  237.962   13.801  113.580   4.5716  134.812   3.9199 -21.23166 6.022073 
1 1 1   -4    9   11 o  199.492   3.3570  520.934   17.489  493.844   24.570  548.756   24.900  193.977   4.8502  204.517   4.6620 -10.53993 6.727469 
1 1 1   -4    9   12 o   31.189   4.1137   12.976   3.2689   15.993   6.3779   11.901   3.8070   34.120   7.3728   29.679   5.0952 4.440655 8.962124 
1 1 1   -4    9   13 o   83.139   3.0302   90.492   6.5791   63.171   9.6666  114.068   8.9798   69.061   5.4028   93.284   3.6861 -24.22306 6.540484 
1 1 1   -4    9   14 o   81.409   3.0864   86.801   6.5618   98.844   10.482   79.040   8.4145   86.585   4.6527   77.477   4.1741 9.107864 6.250719 
1 1 1   -4    9   15 o  112.239   3.0613  165.030   8.9730  143.645   13.093  183.970   12.322  104.467   4.7990  118.371   3.9860 -13.90349 6.238470 
1 1 1   -4    9   16 o   56.340   3.4268   41.782   5.0180   31.469   8.3659   47.578   6.2714   48.219   6.8348   60.048   4.0224 -11.82906 7.930593 
1 1 1   -4    9   19 o  147.335   3.2935  285.145   12.672  286.086   19.439  284.451   16.712  146.982   5.0642  146.827   4.3583 0.1547089 6.681440 
1 1 1   -4    9   20 o   37.354   4.3706   18.694   4.1829   26.229   9.1088   16.680   4.7088   43.160   8.3834   35.038   5.3126 8.122059 9.924998 
1 1 1   -4    9   21 o   27.529   5.7059   10.528   3.9674   2.1193   7.8626   13.400   4.5953   20.890   8.6992   31.099   5.8733 -10.20889 10.49630 
1 1 1   -4    9   22 o   64.868   3.5965   55.943   6.0688   53.624   10.223   57.206   7.5415   62.337   6.3690   65.293   4.4493 -2.955456 7.769179 
1 1 1   -4    9   23 o   59.863   6.4454   50.091   9.9175   50.091   9.9175   0.0000   0.0000   59.863   6.4454  ?   ?  0.000000 6.445395 
1 1 1   -4    9   24 o   16.151   6.0005   2.9836   3.3754  -0.6931   6.5362   4.3207   3.9416   16.974   7.5008   18.390   6.5340 -1.416729 9.947661 
1 1 1   -4    9   25 o   30.569   5.1529   13.238   3.9673   18.843   6.9123   10.485   4.8448   35.096   7.7489   26.414   6.9350 8.681978 10.39901 
1 1 1   -4    9   26 o   15.817   5.9233   2.9997   3.3020  -1.1643   5.0506   6.1084   4.3639   14.348   6.4499   20.455   6.8946 -6.106356 9.441206 
1 1 1   -4    9   27 o   15.661   5.8808   3.0345   3.2591  -1.0161   4.6173   7.0564   4.6008   13.662   6.1518   21.395   7.0768 -7.732684 9.376857 
1 1 1   -4    9   28 o   20.503   6.0617   6.5153   3.4721   5.0824   5.0606   7.7897   4.7727   18.933   7.2767   21.931   7.2055 -2.998466 10.24056 
1 1 1   -4   10    1 o  204.098   3.4179  544.362   18.218  532.718   25.569  556.367   25.963  201.822   4.8512  206.255   4.8200 -4.433350 6.838613 
1 1 1   -4   10    2 o  272.147   4.0037  968.210   28.455  927.095   38.822  1015.94   41.829  266.161   5.5852  278.604   5.7490 -12.44293 8.015349 
1 1 1   -4   10    3 o  111.545   3.1408  162.589   9.1491  160.820   13.258  164.198   12.642  110.889   4.5781  112.057   4.3199 -1.168282 6.294480 
1 1 1   -4   10    4 o   93.373   3.1854  113.940   7.7675  102.059   11.138  125.191   10.838   88.188   4.8548   97.842   4.2417 -9.654419 6.446765 
1 1 1   -4   10    5 o   59.245   4.9289   46.254   7.5566   0.0000   0.0000   46.254   7.5566  ?   ?    59.245   4.9289 0.000000 4.928856 
1 1 1   -4   10    6 o  326.117   4.5497  1391.99   38.749  1357.07   53.813  1429.60   55.841  321.627   6.4068  330.093   6.4777 -8.465698 9.110828 
1 1 1   -4   10    7 o  226.289   3.6613  669.866   21.637  647.546   30.091  693.758   31.133  222.282   5.1837  230.077   5.1814 -7.795197 7.329260 
1 1 1   -4   10    8 o  257.090   3.8630  865.175   25.936  825.143   36.000  908.378   37.398  250.756   5.4974  263.112   5.4427 -12.35638 7.735921 
1 1 1   -4   10    9 o   72.284   3.0119   68.348   5.6855   62.549   9.1707   71.968   7.2461   68.842   5.1380   74.042   3.7598 -5.199158 6.366692 
1 1 1   -4   10   10 o   60.115   3.2485   47.443   5.0811   31.493   8.0190   58.142   6.5677   48.450   6.5017   66.508   3.7971 -18.05814 7.529284 
1 1 1   -4   10   11 o   49.194   3.4117   31.851   4.3560   34.572   7.6666   30.554   5.2934   50.889   5.8768   48.068   4.2609 2.820484 7.258984 
1 1 1   -4   10   12 o  107.666   2.9564  151.754   8.3124  136.198   12.384  164.511   11.214  101.804   4.6579  112.001   3.8340 -10.19746 6.032896 
1 1 1   -4   10   13 o  133.318   3.0341  232.785   10.563  223.688   15.778  240.174   14.221  130.424   4.6324  135.262   4.0258 -4.837006 6.137291 
1 1 1   -4   10   14 o  213.277   4.3247  597.922   24.088  591.585   29.367  610.952   42.108  211.787   5.3096  214.149   7.5294 -2.362106 9.213225 
1 1 1   -4   10   16 o   62.373   3.4492   51.205   5.5966   37.700   8.9001   60.038   7.1977   52.871   6.5889   67.449   4.1058 -14.57815 7.763465 
1 1 1   -4   10   17 o   75.961   3.3150   75.740   6.5761   72.334   10.686   77.817   8.3429   73.675   5.5957   76.767   4.1772 -3.091202 6.982907 
1 1 1   -4   10   18 o   35.172   4.7902   16.648   4.2854   9.3604   8.1686   19.415   5.0337   27.206   9.4261   37.935   5.2193 -10.72877 10.77465 
1 1 1   -4   10   19 o  100.981   5.3540  136.066   14.069  136.066   14.069   0.0000   0.0000  100.981   5.3540  ?   ?  0.000000 5.353953 
1 1 1   -4   10   20 o  100.100   3.3355  132.075   8.7195  107.684   13.167  151.126   11.637   89.436   5.6666  106.795   4.1725 -17.35901 7.037047 
1 1 1   -4   10   21 o   39.435   4.3746   20.989   4.4293   21.682   8.6814   20.745   5.1500   38.393   8.8411   38.950   5.1923 -0.5566902 10.25307 
1 1 1   -4   10   22 o   94.134   3.4048  117.631   8.3701   97.391   13.129  131.491   10.864   84.022   6.0232   99.105   4.1977 -15.08332 7.341676 
1 1 1   -4   10   23 o   27.616   5.6531   10.852   3.9397   5.5525   7.3726   12.970   4.6610   22.240   8.7173   30.060   6.1449 -7.819263 10.66540 
1 1 1   -4   10   24 o   47.294   3.9625   30.429   4.8489   19.750   7.7075   37.423   6.2381   35.560   8.4282   52.111   4.6321 -16.55084 9.617226 
1 1 1   -4   10   25 o   33.382   4.8620   15.756   4.1142   14.470   6.1776   16.781   5.5152   30.300   7.7699   33.505   6.5379 -3.205465 10.15459 
1 1 1   -4   10   26 o   15.117   5.9847   2.3486   3.5071  -2.0838   5.1527   6.1745   4.7872   13.792   6.3219   20.422   7.2067 -6.629814 9.586628 
1 1 1   -4   10   27 o   39.665   6.3607   24.184   6.3661   24.184   6.3661   0.0000   0.0000   39.665   6.3607  ?   ?  0.000000 6.360703 
1 1 1   -4   10   28 o   17.393   6.1803   4.4467   3.5264   0.7316   4.9605   8.2427   5.0141   14.982   6.5808   22.226   7.3895 -7.244633 9.895051 
1 1 1   -4   11    1 o  224.701   3.6263  660.072   21.279  635.867   29.536  686.196   30.684  220.412   5.1312  228.969   5.1315 -8.556595 7.256816 
1 1 1   -4   11    2 o  332.122   4.6295  1443.34   40.154  1388.55   54.800  1506.87   59.006  325.437   6.4479  338.971   6.6656 -13.53418 9.273933 
1 1 1   -4   11    3 o  186.127   3.3392  452.908   16.231  456.746   23.520  449.419   22.427  186.790   4.8215  185.304   4.6344 1.486389 6.687630 
1 1 1   -4   11    4 o  117.740   3.1391  181.237   9.6522  171.106   13.808  190.917   13.497  114.321   4.6251  120.781   4.2792 -6.459930 6.301045 
1 1 1   -4   11    5 o   91.301   3.2604  109.011   7.7739  104.497   11.368  112.977   10.654   89.172   4.9004   92.889   4.3921 -3.717003 6.580636 
1 1 1   -4   11    6 o  127.274   3.1835  211.871   10.581  207.339   15.294  216.033   14.655  125.785   4.6558  128.422   4.3697 -2.637383 6.385197 
1 1 1   -4   11    7 o   91.966   3.3335  110.676   8.0062   94.316   11.014  129.007   11.659   84.638   5.0051   99.203   4.5002 -14.56525 6.730731 
1 1 1   -4   11    8 o  156.744   3.1153  321.513   12.752  299.732   18.265  342.231   17.813  151.142   4.6273  161.567   4.2217 -10.42563 6.263817 
1 1 1   -4   11    9 o  114.458   3.0365  171.474   9.0764  129.224   12.354  221.034   13.380   99.188   4.7691  129.844   3.9458 -30.65544 6.189783 
1 1 1   -4   11   10 o   60.347   3.3071   47.843   5.1921   49.677   9.1563   46.974   6.3035   61.118   5.8063   59.700   4.0673 1.417412 7.089169 
1 1 1   -4   11   11 o   50.796   3.6238   33.998   4.7756   19.767   8.3032   41.033   5.8378   37.751   8.6124   55.773   4.0353 -18.02208 9.510925 
1 1 1   -4   11   13 o   16.615   6.4456   2.3375   3.9989   0.0000   0.0000   2.3375   3.9989  ?   ?    16.615   6.4456 0.000000 6.445580 
1 1 1   -4   11   14 o  183.288   3.4160  440.688   16.351  423.565   23.699  456.242   22.588  179.199   5.0642  186.131   4.6470 -6.931778 6.873170 
1 1 1   -4   11   15 f   52.259   6.7932   36.936   9.0518   36.936   9.0518   0.0000   0.0000   52.259   6.7932  ?   ?  0.000000 6.793221 
1 1 1   -4   11   16 o   52.100   3.8307   35.888   5.1755   30.432   9.1791   38.431   6.2665   47.023   7.7444   53.801   4.5015 -6.777512 8.957627 
1 1 1   -4   11   17 o  119.760   3.2552  188.411   10.181  168.277   15.334  204.284   13.615  112.653   5.2123  124.458   4.1889 -11.80537 6.686884 
1 1 1   -4   11   18 o   51.503   4.0227   35.223   5.3676   28.465   9.7156   38.192   6.4397   44.918   8.5956   53.495   4.6560 -8.577160 9.775617 
1 1 1   -4   11   19 o  116.997   3.3941  180.494   10.370  143.865   15.142  212.853   14.232  103.438   5.6266  126.680   4.3020 -23.24255 7.082829 
1 1 1   -4   11   20 o   30.908   5.3370   13.210   4.1521   10.575   8.2437   14.106   4.8062   27.652   9.4754   31.747   6.0172 -4.095663 11.22455 
1 1 1   -4   11   21 o   41.573   4.4219   23.436   4.7271   16.844   8.6318   26.260   5.6496   33.274   9.4765   43.804   5.0299 -10.52956 10.72865 
1 1 1   -4   11   22 o   16.881   5.8863   3.6379   3.1879   10.910   7.7983   2.1789   3.4931   27.150   9.2163   15.322   6.0018 11.82767 10.99822 
1 1 1   -4   11   23 o   27.567   5.6897   10.963   3.9604   8.8052   7.1210   11.929   4.7653   24.540   8.7757   28.401   6.5575 -3.860439 10.95506 
1 1 1   -4   11   24 f   20.520   6.2733   6.2042   3.6733   1.8021   5.9345   8.9381   4.6768   17.502   7.4381   24.196   7.0016 -6.694511 10.21511 
1 1 1   -4   11   25 o   8.4261   4.1088  -4.9147   2.9384  -4.9659   4.9938  -4.8876   3.6340   12.102   5.7600   9.8365   4.7422 2.265901 7.460940 
1 1 1   -4   11   26 o   12.128   5.3846  -0.4060   3.4066   0.3565   5.1850  -0.9851   4.5187   15.147   6.6877   13.400   6.0548 1.746858 9.021439 
1 1 1   -4   11   27 o   12.544   5.4939   0.1489   3.4346  -3.6730   5.1373   3.2378   4.6185   12.624   5.9589   16.703   6.7801 -4.079100 9.026506 
1 1 1   -4   12    1 o   59.372   4.0196   46.340   6.1957   49.881   9.0218   43.180   8.5236   61.412   5.6900   57.084   5.7981 4.327541 8.123657 
1 1 1   -4   12    2 o  200.594   3.4921  526.361   18.294  495.472   25.025  561.812   26.810  194.445   4.9282  207.049   4.9582 -12.60410 6.990729 
1 1 1   -4   12    3 o  196.522   3.4513  505.276   17.713  496.526   25.287  513.705   24.818  194.610   4.9756  197.975   4.8003 -3.365646 6.913714 
1 1 1   -4   12    4 o  121.438   3.1741  192.914   10.066  195.999   14.932  190.343   13.629  122.275   4.6761  120.532   4.3298 1.743401 6.372817 
1 1 1   -4   12    5 o   43.739   4.9490   25.423   5.5537   30.990   8.5636   21.382   7.2960   47.979   7.0443   39.639   7.3176 8.340698 10.15721 
1 1 1   -4   12    6 o   41.398   4.9407   22.819   5.2360   23.585   7.5027   22.091   7.3106   41.687   7.1489   40.301   7.2108 1.386013 10.15398 
1 1 1   -4   12    7 o   37.277   4.2730   18.466   4.0847   6.9634   7.0894   24.183   4.9976   24.587   8.7600   42.682   4.5539 -18.09456 9.873003 
1 1 1   -4   12    8 o  115.303   3.0656  174.065   9.2311  138.586   13.037  209.734   13.072  102.675   4.8622  126.454   3.9584 -23.77879 6.269767 
1 1 1   -4   12   11 o   18.448   5.9404   4.3833   3.2523   13.901   7.2728   2.0040   3.6362   31.681   8.5791   15.717   6.1326 15.96453 10.54561 
1 1 1   -4   12   12 o   88.005   3.1038  101.506   7.1334  107.370   11.945   98.255   8.8934   90.090   5.0981   86.487   3.9375 3.602577 6.441633 
1 1 1   -4   12   13 o   23.208   5.7339   7.4077   3.4550   4.4762   7.1861   8.2891   3.9404   22.332   8.6469   24.531   6.1595 -2.199387 10.61642 
1 1 1   -4   12   14 o  164.852   3.3569  356.654   14.452  367.362   22.296  348.895   18.979  166.753   5.1199  162.734   4.4657 4.018723 6.793772 
1 1 1   -4   12   15 o   83.577   5.8717   93.262   12.734   93.262   12.734   0.0000   0.0000   83.577   5.8717  ?   ?  0.000000 5.871729 
1 1 1   -4   12   16 o   32.943   5.2035   14.730   4.3280   8.7856   8.8057   16.624   4.9696   27.039   9.7490   34.937   5.6389 -7.897842 11.26229 
1 1 1   -4   12   17 o  120.709   3.3588  191.772   10.588  171.788   16.132  206.897   14.034  113.521   5.4414  125.065   4.2968 -11.54391 6.933399 
1 1 1   -4   12   18 o   67.764   3.7029   60.858   6.5281   53.967   11.318   64.293   7.9914   62.594   7.0462   69.439   4.4299 -6.845291 8.323049 
1 1 1   -4   12   19 o   71.884   3.5405   68.464   6.6465   57.724   10.911   74.800   8.3809   64.599   6.5587   74.760   4.3109 -10.16149 7.848553 
1 1 1   -4   12   20 o   94.058   3.4163  117.481   8.3917  104.827   13.480  125.487   10.723   87.207   5.9547   96.773   4.2429 -9.566330 7.311669 
1 1 1   -4   12   21 o   73.460   3.4807   71.978   6.6775   59.416   10.400   80.791   8.7104   65.042   6.1974   77.273   4.3338 -12.23055 7.562360 
1 1 1   -4   12   22 o   21.417   6.1700   6.6851   3.6391   15.820   7.4385   3.8110   4.1725   31.609   8.7251   17.802   6.6600 13.80716 10.97651 
1 1 1   -4   12   23 o   48.262   6.2829   34.056   7.7310   34.056   7.7310   0.0000   0.0000   48.262   6.2829  ?   ?  0.000000 6.282886 
1 1 1   -4   12   24 o   30.976   5.1051   13.840   3.9858   9.3186   5.8077   17.865   5.4802   24.138   7.9494   34.479   6.3190 -10.34158 10.15490 
1 1 1   -4   12   25 o   16.388   5.9637   3.6645   3.3062   3.0911   5.1831   4.0578   4.2931   17.244   7.1117   17.510   6.7088 -0.2665768 9.776690 
1 1 1   -4   13    1 o   88.635   3.3702  102.815   7.8011   93.100   11.113  112.253   10.953   84.071   5.0857   92.529   4.5329 -8.458504 6.812598 
1 1 1   -4   13    2 o  164.049   3.2910  352.223   14.099  369.435   21.091  338.318   18.957  167.789   4.8134  160.614   4.5196 7.174957 6.602643 
1 1 1   -4   13    3 o  103.232   3.2391  139.491   8.7325  145.488   13.365  135.023   11.535  105.268   4.8615  101.466   4.3533 3.801918 6.525744 
1 1 1   -4   13    4 o  293.138   4.3176  1127.31   33.053  1111.84   46.669  1142.87   46.819  290.422   6.1533  294.476   6.0880 -4.054626 8.655991 
1 1 1   -4   13    5 o  224.281   3.7868  659.399   22.180  667.542   32.058  651.922   30.719  225.189   5.4511  222.593   5.2845 2.596222 7.592179 
1 1 1   -4   13    7 o   85.418   5.0021   96.331   11.109   0.0000   0.0000   96.331   11.109  ?   ?    85.418   5.0021 0.000000 5.002070 
1 1 1   -4   13    8 o   25.244   5.9346   8.7526   3.8465   18.740   7.7262   5.4616   4.4352   36.769   8.2492   20.845   6.9507 15.92343 10.78711 
1 1 1   -4   13    9 o   34.287   4.8297   15.776   4.2047   12.686   7.9329   16.983   4.9585   30.532   9.1939   35.461   5.5352 -4.929373 10.73155 
1 1 1   -4   13   10 o  134.477   3.1591  237.038   11.095  239.968   17.463  235.055   14.367  134.931   4.9558  133.737   4.1135 1.194473 6.440532 
1 1 1   -4   13   11 o  149.504   3.3149  293.157   12.943  244.680   18.105  343.817   18.508  136.176   5.0911  161.640   4.3846 -25.46378 6.718883 
1 1 1   -4   13   12 o   61.770   3.5633   50.260   5.7237   54.313   10.349   48.474   6.8701   63.650   6.3089   60.524   4.3760 3.126583 7.678044 
1 1 1   -4   13   13 o  126.710   3.2913  210.739   10.891  175.120   15.921  242.065   14.931  115.033   5.2999  135.577   4.2171 -20.54372 6.772931 
1 1 1   -4   13   14 o  102.424   3.2872  137.802   8.7928  123.985   13.604  147.715   11.523   96.519   5.4190  105.854   4.1685 -9.334900 6.836809 
1 1 1   -4   13   15 o   63.827   3.6297   53.800   6.0252   44.939   10.328   58.372   7.4185   57.398   7.0373   66.344   4.3050 -8.945457 8.249680 
1 1 1   -4   13   16 o  101.125   4.2579  135.337   11.245   0.0000   0.0000  135.337   11.245  ?   ?   101.125   4.2579 0.000000 4.257926 
1 1 1   -4   13   17 o   13.305   5.6022   0.4005   3.3159   5.9725   7.7540  -0.8465   3.6682   23.606   9.0228   12.828   5.6463 10.77811 10.64386 
1 1 1   -4   13   18 o   26.632   5.4566   9.9196   3.6676   10.542   8.0402   9.7559   4.1214   27.459   9.3580   26.243   6.1252 1.216051 11.18435 
1 1 1   -4   13   19 o   32.310   5.2522   14.512   4.2795   11.162   8.6594   15.595   4.9227   27.864   9.7023   33.282   5.8786 -5.418547 11.34426 
1 1 1   -4   13   20 o   78.282   3.4474   81.755   7.0478   62.496   10.731   96.364   9.3462   66.625   6.2400   84.427   4.2526 -17.80195 7.551262 
1 1 1   -4   13   21 o   17.914   6.0924   4.3604   3.4078  -2.9931   6.2178   7.5177   4.0742   15.073   6.9221   22.577   6.5355 -7.504218 9.519898 
1 1 1   -4   13   22 o   50.295   3.8940   34.602   5.0748   19.342   7.1649   49.964   7.1889   34.965   8.0175   59.951   4.6275 -24.98545 9.257126 
1 1 1   -4   13   23 o   36.285   7.5355   20.821   6.9071   20.821   6.9071   0.0000   0.0000   36.285   7.5355  ?   ?  0.000000 7.535496 
1 1 1   -4   13   25 o   27.082   6.1040   11.539   4.2137   6.8341   5.9834   16.168   5.9351   20.618   7.9152   30.976   7.4319 -10.35828 10.85746 
1 1 1   -4   14    1 o   68.644   3.7458   61.943   6.6896   56.280   9.8784   66.740   9.0914   65.091   5.8746   71.092   4.9273 -6.001038 7.667393 
1 1 1   -4   14    4 o  198.053   3.6663  514.305   18.963  484.705   26.338  546.163   27.324  191.853   5.2568  203.692   5.1366 -11.83884 7.349687 
1 1 1   -4   14    5 o  125.215   3.1145  205.370   10.185  183.479   15.146  223.440   13.760  118.080   4.9115  130.469   4.0386 -12.38909 6.358714 
1 1 1   -4   14    6 o  247.057   3.8948  801.192   25.129  779.579   35.976  821.783   35.116  242.993   5.6692  249.617   5.3869 -6.624268 7.820375 
1 1 1   -4   14    7 o  179.133   3.3765  420.750   15.796  413.891   23.483  426.416   21.346  177.204   5.0745  180.033   4.5401 -2.828995 6.809063 
1 1 1   -4   14    8 o  119.441   3.2098  187.025   10.012  183.758   15.624  189.300   13.042  118.043   5.0683  120.003   4.1615 -1.959557 6.557842 
1 1 1   -4   14    9 o  129.267   3.2033  219.105   10.814  217.625   17.070  220.098   13.976  128.423   5.0896  129.380   4.1365 -0.9571228 6.558547 
1 1 1   -4   14   10 o  105.621   3.2192  146.321   8.8795  116.447   13.403  169.692   11.854   93.668   5.5032  113.607   3.9956 -19.93884 6.800707 
1 1 1   -4   14   11 o  117.436   3.2410  180.963   9.9398  161.481   15.275  195.270   13.090  110.487   5.2940  121.809   4.1150 -11.32184 6.705213 
1 1 1   -4   14   12 o  146.332   3.4369  281.337   13.134  231.337   18.679  330.238   18.472  132.092   5.4147  158.203   4.4710 -26.11159 7.022017 
1 1 1   -4   14   13 o   40.511   4.5511   21.956   4.7316   22.138   9.3820   21.894   5.4795   39.440   9.2661   40.273   5.3417 -0.8333778 10.69555 
1 1 1   -4   14   14 o   22.892   6.3129   7.2479   3.8962   4.4730   8.6075   7.9630   4.3695   23.430   9.3441   23.977   6.7123 -0.5472012 11.50511 
1 1 1   -4   14   15 o   89.090   3.4862  104.660   8.1110   90.673   13.121  113.310   10.319   81.863   6.1830   92.473   4.2729 -10.61048 7.515810 
1 1 1   -4   14   16 o   89.141   4.0476  105.496   9.4226   58.146   19.089  120.751   10.835   61.408   12.331   95.244   4.3559 -33.83675 13.07821 
1 1 1   -4   14   17 o   37.152   4.9975   18.911   4.7258   21.814   9.4493   17.943   5.4573   37.972   9.5408   35.793   6.0541 2.178802 11.29953 
1 1 1   -4   14   18 o   57.526   3.8740   44.424   5.7860   27.795   9.5821   53.966   7.2587   42.971   8.8338   63.171   4.4279 -20.19989 9.881387 
1 1 1   -4   14   19 o   33.800   4.9427   15.892   4.2340   9.3271   7.4673   19.003   5.1402   25.427   8.9978   36.754   5.5263 -11.32642 10.55939 
1 1 1   -4   14   20 o   10.829   4.8201  -0.7617   2.7469   0.0895   6.5078  -0.9462   3.0301   17.136   7.5321   11.251   5.0310 5.885296 9.057833 
1 1 1   -4   14   21 o   28.954   10.503   14.704   10.244   14.704   10.244   0.0000   0.0000   28.954   10.503  ?   ?  0.000000 10.50338 
1 1 1   -4   14   23 o   16.838   6.2601   3.8582   3.6751   3.4682   5.2904   4.2219   5.1091   17.597   7.2126   18.147   7.2109 -0.5501060 10.19896 
1 1 1   -4   14   24 o   15.427   6.0504   2.9264   3.5534   3.5818   5.2269   2.3633   4.8453   17.342   7.1456   16.024   6.7607 1.318066 9.837031 
1 1 1   -4   15    1 o   16.194   6.8414   0.3356   4.9721  -7.3754   7.4823   6.4330   6.6535   15.616   7.3144   23.683   8.4813 -8.066263 11.19968 
1 1 1   -4   15    2 o   36.530   5.7998   18.040   5.3480   18.053   8.5268   18.032   6.8666   36.002   9.0726   36.177   7.5136 -0.1753349 11.77992 
1 1 1   -4   15    3 o   41.782   5.3647   23.391   5.7184   22.072   8.6088   24.433   7.6499   39.886   8.5234   42.320   7.1782 -2.434769 11.14339 
1 1 1   -4   15    4 f   84.023   3.6791   92.641   8.0729   77.412   11.249  108.811   11.592   76.343   5.6830   90.757   4.9091 -14.41394 7.509760 
1 1 1   -4   15    5 o   84.327   3.2156   93.220   7.0815   94.619   11.683   92.407   8.9034   84.508   5.3209   83.861   4.0654 0.6475372 6.696239 
1 1 1   -4   15    6 o   14.467   5.8605   1.1759   3.4432   2.0275   7.9116   0.9769   3.8244   21.263   8.7796   14.900   6.1227 6.363049 10.70372 
1 1 1   -4   15    7 o   58.386   3.8601   44.981   5.8526   29.314   10.318   52.412   7.1064   45.904   8.9285   62.962   4.3486 -17.05767 9.931149 
1 1 1   -4   15    8 o   74.410   3.4503   72.676   6.7048   75.702   11.940   71.282   8.1029   75.287   6.1260   73.476   4.2408 1.810928 7.450695 
1 1 1   -4   15    9 o   53.525   3.8848   37.867   5.3932   33.588   9.9130   39.666   6.4277   49.426   7.9493   54.669   4.5433 -5.242531 9.156039 
1 1 1   -4   15   10 o   59.381   3.7572   46.561   5.7964   40.777   10.448   49.134   6.9670   54.620   7.5241   60.880   4.4120 -6.259941 8.722250 
1 1 1   -4   15   11 o   25.904   6.0073   9.2946   3.9850   24.136   9.6666   6.2560   4.3740   41.234   9.2094   21.715   6.8782 19.51950 11.49445 
1 1 1   -4   15   12 o   27.772   6.0015   10.684   4.2257   11.313   9.6499   10.534   4.7003   29.524   10.244   27.483   6.6262 2.040348 12.20046 
1 1 1   -4   15   13 o   79.346   3.6266   83.025   7.5149   81.853   13.577   83.543   9.0230   77.577   6.7696   79.300   4.3739 -1.723373 8.059658 
1 1 1   -4   15   14 o   32.230   5.5936   14.315   4.5373   8.1012   9.2600   16.278   5.2049   26.376   9.9111   34.288   6.0330 -7.912016 11.60287 
1 1 1   -4   15   15 o   13.432   5.5899   0.6951   3.2436  -1.4674   7.9886   1.1220   3.5493   18.652   8.2650   14.397   5.9051 4.255471 10.15778 
1 1 1   -4   15   16 o   86.933   5.9845  104.129   13.504  104.129   13.504   0.0000   0.0000   86.933   5.9845  ?   ?  0.000000 5.984546 
1 1 1   -4   15   17 o   43.426   4.3129   25.627   4.8265   26.503   8.8905   25.261   5.7471   42.064   8.3875   42.713   5.2636 -0.6493530 9.902291 
1 1 1   -4   15   20 o   22.347   6.3078   7.5422   3.8421   4.5866   6.3532   9.2464   4.8242   19.856   7.9897   24.392   7.1264 -4.535271 10.70607 
1 1 1   -4   15   21 o   41.949   4.2431   24.622   4.5844   11.849   6.4528   37.641   6.5144   26.533   8.3485   51.387   4.9142 -24.85425 9.687477 
1 1 1   -4   15   22 o   16.666   6.2055   3.7913   3.6140   0.0141   5.1484   7.4605   5.0743   14.785   6.5885   21.440   7.4293 -6.655526 9.929868 
1 1 1   -4   15   23 f   10.538   4.9490  -2.5949   3.4651   1.3282   5.2005  -5.7272   4.6468   15.507   6.7765   10.933   5.2932 4.573359 8.598804 
1 1 1   -4   16    1 o   47.164   5.0588   29.654   6.1335   30.379   9.4834   29.133   8.0420   47.056   8.0037   46.351   6.8501 0.7051353 10.53490 
1 1 1   -4   16    2 o   36.811   6.4535   18.484   5.9777   16.636   9.1222   19.874   7.9137   34.557   9.7073   37.816   8.2457 -3.258488 12.73668 
1 1 1   -4   16    3 o   33.889   6.9864   15.829   5.9776   11.790   9.2347   18.742   7.8422   30.097   10.029   36.671   8.3728 -6.574146 13.06498 
1 1 1   -4   16    4 o  151.779   3.2762  302.156   12.986  319.312   20.927  291.411   16.560  155.519   5.1526  148.827   4.2608 6.691574 6.686071 
1 1 1   -4   16    5 o  102.610   3.3022  138.135   8.8488  122.283   13.989  148.708   11.425   95.960   5.6067  106.326   4.1145 -10.36588 6.954430 
1 1 1   -4   16    6 o   48.566   4.0878   31.247   5.1363   37.423   10.300   29.203   5.9258   52.296   7.7783   46.784   4.9241 5.512718 9.205933 
1 1 1   -4   16    7 o  127.009   3.2950  211.751   10.929  234.921   18.569  199.471   13.518  133.209   5.3377  123.067   4.2062 10.14136 6.795816 
1 1 1   -4   16    8 o   82.562   3.4682   89.578   7.4779   79.018   12.854   94.981   9.1939   76.681   6.4793   84.899   4.1467 -8.217575 7.692624 
1 1 1   -4   16    9 o  100.333   3.3616  132.332   8.8081  126.249   14.455  135.924   11.108   97.229   5.7182  101.498   4.1909 -4.269386 7.089509 
1 1 1   -4   16   10 o   12.693   5.6019  -1.0073   3.6343 -10.4337   9.0931   0.7847   3.9647   16.467   7.8184   14.874   6.1842 1.592883 9.968577 
1 1 1   -4   16   11 o   34.410   5.2413   16.112   4.5611   24.962   10.326   13.967   5.0840   41.540   9.6953   31.706   6.3613 9.833834 11.59588 
1 1 1   -4   16   12 o   29.318   6.2025   12.002   4.6008   13.341   10.229   11.663   5.1512   31.081   10.555   28.744   6.9407 2.336880 12.63289 
1 1 1   -4   16   13 o   49.622   4.3533   33.033   5.5844   31.679   11.043   33.499   6.4731   46.451   9.4255   49.746   5.0528 -3.295258 10.69438 
1 1 1   -4   16   14 o   70.406   3.7978   66.150   6.9572   38.507   11.127   83.893   8.9147   51.337   8.6039   79.063   4.3341 -27.72588 9.633908 
1 1 1   -4   16   15 o   12.940   5.5060   0.2706   3.2590  -0.4243   8.7402   0.3828   3.5124   19.724   8.6972   13.493   5.7280 6.230895 10.41402 
1 1 1   -4   16   16 o   30.875   8.7144   14.685   7.3334   18.226   8.8369   6.8517   13.143   33.948   9.5606   26.436   11.143 7.512087 14.68260 
1 1 1   -4   16   18 o   28.784   5.6379   12.065   4.0864  -3.1997   6.9127   20.264   5.0665   15.667   7.2326   37.706   5.2908 -22.03863 8.961187 
1 1 1   -4   16   19 o   11.237   5.0035  -0.6653   2.9632  -0.6400   5.7140  -0.6746   3.4657   15.402   6.8966   12.149   5.4103 3.253326 8.765517 
1 1 1   -4   16   20 o   16.648   6.1224   3.7121   3.4977  -0.3375   5.4418   6.5628   4.5658   15.082   6.7433   20.636   7.0518 -5.554023 9.757074 
1 1 1   -4   16   21 o   14.278   5.9122   1.7458   3.6026   1.4542   5.3115   1.9943   4.9027   15.867   6.8925   15.882   6.7554 -0.1448154E-01 9.651039 
1 1 1   -4   16   22 o   21.780   6.4206   7.7641   3.9004   3.3556   5.4254   12.480   5.6114   17.143   7.1892   26.577   7.6632 -9.434273 10.50758 
1 1 1   -4   17    1 o  102.338   3.7592  137.596   10.047  132.913   14.611  141.796   13.837  100.054   5.6143  103.618   5.1136 -3.564186 7.594014 
1 1 1   -4   17    2 o   44.838   5.7296   27.050   6.5557   16.204   9.6531   36.335   8.9312   34.129   10.111   51.812   6.7619 -17.68288 12.16399 
1 1 1   -4   17    3 o   46.589   4.2078   28.802   5.0643   19.545   9.7844   32.190   5.9188   37.189   9.8995   49.188   4.6634 -11.99978 10.94289 
1 1 1   -4   17    4 o   85.390   3.4550   95.768   7.7045   75.659   12.789  107.223   9.6527   75.052   6.5919   90.246   4.0957 -15.19362 7.760619 
1 1 1   -4   17    5 o   66.546   3.7402   58.430   6.4736   43.345   11.085   66.236   7.9747   56.257   7.7511   70.744   4.3374 -14.48634 8.882164 
1 1 1   -4   17    6 o   86.048   3.5177   97.366   7.9048  118.539   14.431   88.289   9.4484   94.175   5.8974   81.651   4.4477 12.52376 7.386595 
1 1 1   -4   17    7 o   69.855   3.7812   64.465   6.8722   47.189   12.450   72.037   8.2416   58.329   8.4164   73.732   4.2988 -15.40356 9.450711 
1 1 1   -4   17    8 o   64.460   3.7947   54.964   6.3597   43.751   11.242   60.241   7.7123   56.254   7.8679   67.346   4.4095 -11.09234 9.019252 
1 1 1   -4   17    9 o   41.661   4.6505   23.307   4.9733   24.510   10.896   22.990   5.5895   40.964   10.219   41.200   5.3192 -0.2363739 11.52067 
1 1 1   -4   17   10 o   47.296   4.4920   29.972   5.4816   26.895   10.916   31.010   6.3388   42.822   9.9505   47.929   5.1448 -5.106808 11.20185 
1 1 1   -4   17   11 o   25.318   6.4303   9.0561   4.2597   2.4731   9.5957   10.672   4.7538   22.663   9.5354   27.432   6.6946 -4.769840 11.65084 
1 1 1   -4   17   12 o   38.289   4.9145   20.026   4.8008   20.483   9.6361   19.875   5.5368   36.712   9.8473   37.831   5.7883 -1.119743 11.42255 
1 1 1   -4   17   13 o   27.650   6.0266   10.892   4.2288   4.9064   9.4276   12.400   4.7315   23.522   9.6333   29.434   6.3426 -5.911310 11.53378 
1 1 1   -4   17   15 o   50.472   4.5540   34.941   5.9380   31.658   12.002   36.005   6.8328   43.680   10.624   50.868   5.2173 -7.188972 11.83575 
1 1 1   -4   17   16 o   13.094   5.5870   0.4260   3.3726   0.9149   7.9865   0.3200   3.7206   19.035   8.3561   13.560   5.8291 5.475595 10.18839 
1 1 1   -4   17   17 o   33.167   6.1568   16.336   5.1366   0.0000   0.0000   16.336   5.1366  ?   ?    33.167   6.1568 0.000000 6.156836 
1 1 1   -4   17   18 o   23.064   6.0954   8.1203   3.7268   4.8480   6.1273   10.042   4.6951   19.642   7.8664   25.232   6.9184 -5.589729 10.47592 
1 1 1   -4   17   19 o   21.797   6.2491   7.4198   3.7411   0.6349   5.4530   13.453   5.1422   15.615   6.8784   28.990   6.8930 -13.37461 9.737863 
1 1 1   -4   17   20 o   14.109   5.8754   1.6664   3.5867  -3.9847   4.7866   8.9026   5.4164   11.929   5.6664   22.714   7.6811 -10.78462 9.544982 
1 1 1   -4   17   21 o   16.404   7.1148   2.2803   5.6420   2.2803   5.6420   0.0000   0.0000   16.404   7.1148  ?   ?  0.000000 7.114840 
1 1 1   -4   18    1 o   86.081   3.1993   97.285   7.1921  103.120   14.127   95.244   8.3559   87.766   6.2037   85.086   3.7605 2.680191 7.254442 
1 1 1   -4   18    2 o   38.452   5.0197   19.895   4.9204   10.770   9.6437   23.106   5.7211   29.198   10.235   41.392   5.4232 -12.19370 11.58281 
1 1 1   -4   18    3 o   51.006   4.2974   34.579   5.6710   24.089   10.746   38.629   6.6765   40.954   10.108   53.818   4.8008 -12.86403 11.19044 
1 1 1   -4   18    4 o   60.927   3.9689   49.153   6.2805   32.038   10.437   58.870   7.8638   47.766   8.6865   66.563   4.5511 -18.79718 9.806495 
1 1 1   -4   18    5 o  123.268   3.4654  200.001   11.156  179.344   17.837  213.271   14.297  115.708   5.9227  127.016   4.3101 -11.30766 7.324994 
1 1 1   -4   18    6 o   44.071   4.8674   26.099   5.5086   21.568   10.830   27.680   6.3979   38.446   10.493   45.222   5.5329 -6.775906 11.86281 
1 1 1   -4   18    7 o   50.450   4.2597   33.953   5.5598   37.229   11.388   32.928   6.3706   51.199   8.8360   49.481   4.9986 1.718796 10.15191 
1 1 1   -4   18    8 o  140.347   3.5454  260.184   12.995  234.935   19.897  278.964   17.160  132.121   5.7666  144.794   4.5380 -12.67290 7.338081 
1 1 1   -4   18    9 o   80.376   3.6532   85.579   7.6683   59.163   12.501  101.515   9.7097   65.005   7.5014   87.317   4.2581 -22.31149 8.625669 
1 1 1   -4   18   10 o   38.749   4.9627   20.531   4.9066   4.2913   8.7246   28.043   5.9338   22.779   9.2909   45.320   5.1023 -22.54156 10.59971 
1 1 1   -4   18   12 f   34.079   7.0077   16.947   6.0284   0.0000   0.0000   16.947   6.0284  ?   ?    34.079   7.0077 0.000000 7.007668 
1 1 1   -4   18   13 o   16.322   6.2794   2.8138   3.7707   0.0218   8.0491   3.5988   4.2681   18.944   8.3500   17.733   6.7140 1.211042 10.71456 
1 1 1   -4   18   14 o   36.714   5.0907   18.974   4.7496   10.791   8.8315   22.304   5.6336   26.483   9.7302   39.562   5.6098 -13.07918 11.23151 
1 1 1   -4   18   15 o   17.647   6.2227   4.2217   3.5685   4.0954   7.1764   4.2632   4.1131   20.179   8.3493   18.060   6.6396 2.119028 10.66745 
1 1 1   -4   18   16 o   52.338   3.9895   37.826   5.4118   26.473   7.8947   47.889   7.4331   40.880   7.6768   58.102   4.9458 -17.22264 9.132030 
1 1 1   -4   18   17 o   21.977   8.2456   7.5576   6.4046   7.5576   6.4046   0.0000   0.0000   21.977   8.2456  ?   ?  0.000000 8.245559 
1 1 1   -4   18   18 o   25.848   6.2003   10.522   4.1317   9.3358   5.8847   11.676   5.8024   23.276   8.0042   25.951   7.8738 -2.674591 11.22785 
1 1 1   -4   18   19 f   24.179   7.9362   10.581   5.7903   10.581   5.7903   0.0000   0.0000   24.179   7.9362  ?   ?  0.000000 7.936207 
1 1 1   -4   18   20 o   13.240   6.2100  -2.5875   5.4257  -2.5875   5.4257   0.0000   0.0000   13.240   6.2100  ?   ?  0.000000 6.210049 
1 1 1   -4   19    1 o   75.084   3.7150   74.302   7.2844   63.290   12.851   79.515   8.8422   68.033   7.3497   77.411   4.3919 -9.377617 8.561986 
1 1 1   -4   19    2 o  127.654   3.4319  214.598   11.441  196.611   18.186  226.380   14.719  121.267   5.7424  130.793   4.3092 -9.525658 7.179405 
1 1 1   -4   19    3 o   55.309   4.2141   40.719   6.0411   34.716   11.641   42.932   7.0673   49.224   9.3985   56.637   4.8241 -7.412746 10.56426 
1 1 1   -4   19    4 o   60.068   4.0872   47.982   6.3734   37.970   11.900   52.010   7.5473   51.519   9.1811   62.382   4.6665 -10.86345 10.29900 
1 1 1   -4   19    5 o   56.256   4.3345   42.275   6.3190   15.511   11.374   54.226   7.5998   33.024   11.131   63.667   4.6018 -30.64370 12.04441 
1 1 1   -4   19    6 o   30.488   6.0907   13.010   4.6797   6.7078   10.132   14.719   5.2763   25.773   10.182   32.358   6.4699 -6.585348 12.06364 
1 1 1   -4   19    7 o   49.845   4.3175   33.404   5.5646   15.292   9.2040   43.838   6.9860   32.065   9.9514   56.993   4.7366 -24.92746 11.02116 
1 1 1   -4   19   10 f   25.152   6.1362   9.1445   3.9948   8.3458   8.8457   9.3492   4.4774   25.256   9.6410   25.297   6.6789 -0.4135704E-01 11.72845 
1 1 1   -4   19   11 o   22.883   6.3834   7.6467   3.9589   14.362   8.7527   5.9195   4.4389   30.029   9.7526   20.608   6.9536 9.421291 11.97773 
1 1 1   -4   19   12 o   20.426   6.4423   6.0323   3.8403   7.0458   7.9921   5.7281   4.3789   23.246   9.0859   20.190   6.9060 3.056185 11.41252 
1 1 1   -4   19   13 o   59.306   4.0739   48.252   6.2714   30.637   9.7382   60.734   8.1976   43.445   8.8828   65.972   4.7908 -22.52659 10.09235 
1 1 1   -4   19   14 o   40.935   4.5551   23.567   4.7869   12.961   6.8063   33.949   6.7338   27.834   8.5443   48.540   5.4038 -20.70615 10.10969 
1 1 1   -4   19   15 o   14.497   5.8916   1.8951   3.4921  -0.0772   5.6446   3.1180   4.4449   15.493   6.9018   16.753   6.7033 -1.259488 9.621276 
1 1 1   -4   19   16 o   12.842   5.6300   0.1053   3.6153  -1.5421   5.6412   1.2535   4.7096   14.443   6.6182   15.189   6.5441 -0.7465181 9.307297 
1 1 1   -4   19   17 o   25.142   8.3278   11.625   6.3705   11.625   6.3705   0.0000   0.0000   25.142   8.3278  ?   ?  0.000000 8.327792 
1 1 1   -4   19   18 o   29.982   5.9491   14.279   4.4936   1.8748   6.2615   27.453   6.4528   16.516   7.3180   41.588   6.1248 -25.07161 9.542830 
1 1 1   -4   20    1 o   14.662   6.1409   0.6804   3.9501   7.8953   10.290  -0.5666   4.2778   26.816   10.357   14.138   6.1631 12.67815 12.05214 
1 1 1   -4   20    2 o   30.330   6.1452   12.887   4.7007   17.999   10.714   11.669   5.2311   34.775   10.728   28.625   7.0453 6.150320 12.83439 
1 1 1   -4   20    3 o   12.788   5.7080  -1.3514   3.8816  -2.4540   9.6637  -1.1393   4.2386   20.033   8.9695   13.585   6.0200 6.448075 10.80244 
1 1 1   -4   20    4 o   15.082   6.2267   1.1671   3.9790  -8.9242   8.7628   3.7882   4.4659   16.253   7.7047   18.447   6.8924 -2.193378 10.33769 
1 1 1   -4   20    7 o   14.428   5.6460   1.8973   3.0889   11.079   9.1239   0.7088   3.2827   27.614   9.9272   13.389   5.6021 14.22538 11.39882 
1 1 1   -4   20    8 o   18.646   6.4843   4.5877   3.8673  -3.5134   8.7166   6.5732   4.3152   17.967   8.2308   21.475   6.8350 -3.507706 10.69871 
1 1 1   -4   20    9 o   39.692   4.8968   21.910   4.9682   13.000   9.3760   25.389   5.8583   28.659   10.089   42.497   5.4005 -13.83831 11.44325 
1 1 1   -4   20   10 o   46.541   4.5168   29.952   5.4208   19.940   9.5126   34.767   6.5967   34.294   10.003   49.770   5.1498 -15.47664 11.25123 
1 1 1   -4   20   11 o   11.356   5.1648  -1.5172   3.3533  -3.1492   7.9005  -1.1586   3.7035   16.716   7.7220   12.256   5.5150 4.459637 9.489169 
1 1 1   -4   20   12 o   18.856   6.3217   5.1796   3.6686   1.5202   6.3663   6.9988   4.4888   17.465   7.5663   21.405   6.9857 -3.940048 10.29804 
1 1 1   -4   20   13 o   28.559   5.6118   12.176   4.0361   8.1432   6.4943   14.715   5.1519   22.573   8.3357   30.763   6.6097 -8.189867 10.63824 
1 1 1   -4   20   14 o   31.045   8.3658   16.810   6.9357   16.810   6.9357   0.0000   0.0000   31.045   8.3658  ?   ?  0.000000 8.365788 
1 1 1   -4   20   15 o   11.457   5.2919  -1.8174   3.7089  -2.0355   5.6211  -1.6492   4.9357   13.964   6.4729   13.336   6.1403 0.6280346 8.922016 
1 1 1   -4   20   16 o   32.726   5.7005   16.689   4.6949   6.0013   6.4981   28.362   6.7908   19.525   7.9972   41.996   6.3936 -22.47127 10.23879 
1 1 1   -4   20   17 o   18.555   6.7190   5.6418   4.1892   2.8492   5.7801   8.7319   6.0801   16.669   7.2154   21.630   8.0499 -4.960985 10.81026 
1 1 1   -4   21    1 o   21.393   8.7804   3.5727   7.8536   1.5426   11.089   5.6159   11.125   22.967   9.9678   25.184   10.406 -2.216852 14.40952 
1 1 1   -4   21    3 o   25.818   7.2551   9.7706   5.0946   0.0000   0.0000   9.7706   5.0946  ?   ?    25.818   7.2551 0.000000 7.255138 
1 1 1   -4   21    4 o   47.643   4.4410   30.930   5.4619   30.924   11.384   30.931   6.2253   44.117   10.099   47.327   5.1184 -3.209904 11.32159 
1 1 1   -4   21    5 o   41.227   4.5145   23.313   4.7810   12.736   9.8184   26.600   5.4738   28.805   10.304   43.907   4.8550 -15.10204 11.39065 
1 1 1   -4   21    6 o   53.217   3.9744   38.427   5.4837   34.033   9.8769   40.384   6.5932   47.245   8.3085   54.159   4.7084 -6.914505 9.549893 
1 1 1   -4   21    7 o   41.177   4.5129   23.447   4.7734   17.737   8.9713   25.702   5.6377   32.658   9.7642   42.785   5.1489 -10.12706 11.03863 
1 1 1   -4   21    8 o   34.070   5.2873   16.600   4.5519   6.6477   8.6856   20.368   5.3447   22.954   9.3046   37.606   5.6140 -14.65291 10.86701 
1 1 1   -4   21    9 o   38.320   4.9603   20.861   4.8475   5.0604   7.5455   31.966   6.3255   20.961   8.6051   47.359   5.2001 -26.39828 10.05428 
1 1 1   -4   21   10 o   22.623   6.3836   7.8652   3.9356   6.4890   6.4823   8.6686   4.9530   21.281   8.2202   23.394   7.3067 -2.112886 10.99814 
1 1 1   -4   21   11 f   30.098   5.8444   13.668   4.4282   6.4140   6.5096   19.916   6.0416   20.940   8.1957   35.766   6.7148 -14.82622 10.59518 
1 1 1   -4   21   12 o   11.941   5.3952  -0.9760   3.5867  -3.4510   5.4705   0.8902   4.7502   13.247   6.2205   14.952   6.5067 -1.705062 9.001791 
1 1 1   -4   21   13 o   32.747   5.4055   16.216   4.4615   5.1480   6.0605   29.310   6.5919   19.062   7.7556   43.607   5.9432 -24.54507 9.770943 
1 1 1   -4   21   14 o   19.658   6.6181   6.3757   4.0208   6.0650   6.3097   6.5880   5.2174   19.529   7.9255   19.831   7.4418 -0.3015423 10.87173 
1 1 1   -4   21   15 o   17.658   6.6637   4.8938   4.1955   6.5842   6.0933   3.3699   5.7854   19.646   7.8529   17.015   7.2904 2.630964 10.71533 
1 1 1   -4   22    1 o   27.858   6.3660   11.340   4.5301  -4.0051   9.6977   15.623   5.1235   18.682   8.6037   32.902   6.1900 -14.21974 10.59903 
1 1 1   -4   22    2 o   70.740   7.0429   72.805   12.838   72.805   12.838   0.0000   0.0000   70.740   7.0429  ?   ?  0.000000 7.042893 
1 1 1   -4   22    3 o   36.893   4.8959   19.022   4.6005   17.165   9.4045   19.607   5.2748   32.077   10.076   37.094   5.6212 -5.017063 11.53825 
1 1 1   -4   22    4 o   13.770   5.6920   1.1648   3.3308   4.0730   9.0746   0.7120   3.5808   21.722   9.2133   13.702   5.7982 8.020119 10.88597 
1 1 1   -4   22    5 o   37.180   5.0833   19.623   4.8064   3.2106   8.8667   26.453   5.7197   20.843   8.9795   43.186   5.1745 -22.34293 10.36378 
1 1 1   -4   22    6 o   33.299   5.5158   16.113   4.6287   8.6545   7.9081   19.999   5.7088   23.859   9.1138   36.734   6.1697 -12.87542 11.00569 
1 1 1   -4   22    7 o   31.035   5.1765   13.967   4.0478   14.184   6.6695   13.840   5.0930   29.134   8.3413   29.950   6.6813 -0.8164825 10.68717 
1 1 1   -4   22    8 o   10.430   4.8953  -2.7921   3.3812  -5.9080   5.8259  -1.2094   4.1520   12.782   6.1209   12.781   5.7871 0.4491806E-03 8.423499 
1 1 1   -4   22    9 o   13.833   5.7890   1.3109   3.5065  -5.4269   5.6130   5.6232   4.4905   12.611   6.0308   19.362   6.9640 -6.751329 9.212396 
1 1 1   -4   22   10 o   16.263   6.1203   3.5611   3.5337   2.2783   5.6149   4.4023   4.5470   16.751   7.1797   17.835   6.8859 -1.084759 9.948083 
1 1 1   -4   22   11 f   37.681   4.8028   20.892   4.6186   15.832   6.6614   25.576   6.4093   29.388   8.3093   40.212   6.3111 -10.82353 10.43430 
1 1 1   -4   22   12 o   29.447   8.0906   16.067   6.4133   16.067   6.4133   0.0000   0.0000   29.447   8.0906  ?   ?  0.000000 8.090619 
1 1 1   -4   22   13 o   13.641   5.9605   0.9247   4.0226  -2.1504   5.7246   3.9242   5.6538   13.656   6.3967   17.302   7.3018 -3.646358 9.707407 
1 1 1   -4   23    1 f   45.369   4.4898   28.667   5.2497   18.152   9.2029   33.739   6.3917   32.186   9.9446   48.833   5.0866 -16.64668 11.16996 
1 1 1   -4   23    2 o   55.841   3.9614   42.852   5.7395   17.744   8.7537   61.785   7.6014   31.817   9.6751   66.732   4.3862 -34.91454 10.62291 
1 1 1   -4   23    3 o   34.934   8.6591   20.445   7.8601   20.445   7.8601   0.0000   0.0000   34.934   8.6591  ?   ?  0.000000 8.659099 
1 1 1   -4   23    4 o   28.323   5.5085   11.872   3.9277   12.682   6.5802   11.423   4.8954   27.382   8.4005   26.910   6.9253 0.4714184 10.88710 
1 1 1   -4   23    5 o   36.600   4.6582   19.147   4.3515   5.0711   6.3780   31.406   5.9520   19.781   7.9891   46.733   4.9524 -26.95146 9.399616 
1 1 1   -4   23    6 o   11.189   5.1566  -1.8494   3.4921  -3.8397   5.9004  -0.7765   4.3324   13.663   6.4300   13.263   5.9667 0.4005384 8.771907 
1 1 1   -4   23    7 o   28.376   8.0728   14.072   6.2676   14.072   6.2676   0.0000   0.0000   28.376   8.0728  ?   ?  0.000000 8.072848 
1 1 1   -4   23    8 o   32.483   5.2212   15.831   4.2791   6.7553   5.9704   25.417   6.1361   20.408   7.8873   40.530   5.9767 -20.12174 9.895985 
1 1 1   -4   23    9 o   13.458   5.8049   0.9650   3.7148   0.7471   6.0488   1.0969   4.7070   15.722   7.0638   14.688   6.4321 1.034114 9.553523 
1 1 1   -4   23   10 o   14.818   6.2186   2.2058   4.0638  -0.9842   5.9230   5.0431   5.5859   14.472   6.6856   18.232   7.4350 -3.760315 9.998765 
1 1 1   -4   23   11 o   17.735   6.5756   5.0768   4.0494   1.9484   5.8514   7.9519   5.6096   15.971   7.0754   20.759   7.7309 -4.787879 10.47991 
1 1 1   -4   24    1 o   23.343   6.1029   8.4305   3.7623   2.9930   6.1033   11.763   4.7781   17.937   7.5790   27.226   6.7530 -9.288523 10.15105 
1 1 1   -4   24    2 o   24.355   6.1970   9.2549   3.9512   0.3053   6.4832   14.543   4.9837   16.440   7.3547   30.508   6.4565 -14.06846 9.786611 
1 1 1   -4   24    3 o   41.207   4.4120   24.230   4.6741   15.646   6.6705   32.512   6.5515   29.843   8.2720   46.781   5.4657 -16.93809 9.914598 
1 1 1   -4   24    4 o   17.447   6.3551   4.4562   3.7557   1.3699   5.5791   7.0137   5.0788   16.001   7.0049   20.719   7.4110 -4.718794 10.19766 
1 1 1   -4   24    5 o   14.132   5.8409   1.8494   3.5068   2.9863   5.3862   1.0128   4.6202   16.845   7.1188   14.638   6.3923 2.207489 9.567629 
1 1 1   -4   24    6 o   14.731   6.0248   2.3551   3.6812   6.5560   5.7288  -0.5994   4.8044   19.839   7.7096   13.624   6.1910 6.214111 9.887667 
1 1 1   -4   24    7 o   17.980   6.4677   5.2017   3.8734   10.435   6.0897   1.6459   5.0196   23.303   8.1351   15.223   6.6550 8.080042 10.51037 
1 1 1   -4   24    8 o   11.076   5.1793  -2.1062   3.7248  -2.5634   5.3469  -1.6752   5.1918   12.996   6.1174   13.264   6.1728 -0.2680283 8.690556 
1 1 1   -4   24    9 o   30.070   6.1561   14.945   4.6715   13.513   6.8886   16.163   6.3566   25.323   8.6617   28.849   8.1031 -3.525606 11.86111 
1 1 1   -4   25    1 o   12.431   5.5402  -0.1875   3.6418   2.2550   5.2927  -2.3838   5.0189   16.132   6.9438   12.928   6.0340 3.204318 9.199208 
1 1 1   -4   25    2 o   20.785   6.4496   7.1713   3.8663   3.8802   5.6089   10.151   5.3368   17.483   7.3196   23.734   7.6061 -6.250525 10.55600 
1 1 1   -4   25    3 o   18.728   6.5345   5.7691   3.9289   0.8078   5.8333   9.8883   5.3153   15.401   6.9265   23.231   7.6027 -7.830114 10.28483 
1 1 1   -4   25    4 o   15.525   6.2016   3.1875   3.7973   0.7688   5.2277   5.8891   5.5249   14.747   6.6003   18.856   7.4967 -4.109197 9.988230 
1 1 1   -4   25    5 o   22.448   6.4443   8.6229   3.9760   4.7714   5.7925   12.054   5.4675   17.884   7.4586   25.370   7.6311 -7.486704 10.67070 
1 1 1   -4   25    6 o   15.438   6.3157   3.0810   4.0470   3.5126   5.6282   2.6189   5.8233   16.731   7.1802   16.225   7.1285 0.5061302 10.11784 
1 1 1   -4   26    1 o   25.406   6.2232   10.816   4.0963   11.656   5.9340   10.051   5.6616   24.350   8.0361   22.802   7.8505 1.547794 11.23430 
1 1 1   -3  -26    1 o   22.790   6.7263   8.6234   4.2785   11.091   6.1297   6.2791   5.9748   24.651   8.1691   19.906   7.8333 4.744444 11.31793 
1 1 1   -3  -26    2 o   23.019   6.5797   8.6925   4.1534   11.925   5.7629   5.1987   5.9914   25.924   7.8428   19.042   7.7248 6.881796 11.00828 
1 1 1   -3  -26    3 o   14.475   6.1253   1.5677   3.9961   6.5571   5.6168  -3.5464   5.6866   20.201   7.6893   13.311   6.2787 6.889903 9.927118 
1 1 1   -3  -26    4 o   15.727   6.3294   2.8488   3.9879   4.0989   5.6681   1.6233   5.6119   18.066   7.4422   16.164   7.0523 1.901711 10.25285 
1 1 1   -3  -26    5 o   18.591   6.5917   5.3116   4.0095   11.470   5.6899  -0.7629   5.6511   25.611   7.8030   14.733   6.7022 10.87855 10.28622 
1 1 1   -3  -26    6 o   9.5508   4.6362  -5.1312   3.6268   2.9338   5.0519 -13.7087   5.2099   16.731   6.9706   9.3889   4.7224 7.342299 8.419655 
1 1 1   -3  -26    7 o   34.616   5.2741   17.873   4.6171   28.251   6.5825   7.8219   6.4780   42.854   6.0499   21.628   8.2518 21.22615 10.23197 
1 1 1   -3  -26    8 o   15.471   6.1910   2.7219   3.7918   6.0782   5.5634  -0.1897   5.1817   19.870   7.6313   14.589   6.5475 5.280422 10.05522 
1 1 1   -3  -26    9 o   10.936   5.1322  -2.7457   3.7138  -1.2812   5.2238  -4.2425   5.2808   13.982   6.3927   12.545   5.9568 1.436652 8.737853 
1 1 1   -3  -26   10 o   24.579   9.3914   11.437   8.3987   11.437   8.3987   0.0000   0.0000   24.579   9.3914  ?   ?  0.000000 9.391444 
1 1 1   -3  -26   12 o   47.513   4.1143   31.929   5.0547   47.061   7.8873   21.382   6.5846   56.202   5.4419   36.069   7.2420 20.13370 9.058777 
1 1 1   -3  -26   13 o   24.510   6.1742   9.5248   3.9500   7.6273   5.4056   11.699   5.7861   21.400   7.6467   25.857   7.8667 -4.456955 10.97070 
1 1 1   -3  -25    1 o   14.328   6.0285   1.3729   3.8355   0.2333   5.2982   2.6278   5.5597   15.195   6.7322   17.179   7.2448 -1.983913 9.889879 
1 1 1   -3  -25    2 o   19.669   6.7011   5.8638   4.1228   6.9385   5.5546   4.5456   6.1520   21.175   7.7263   19.224   7.8168 1.951677 10.99082 
1 1 1   -3  -25    3 o   23.391   6.5798   8.5677   4.1881   6.9473   5.7499   10.399   6.1125   21.297   7.8472   24.928   8.1527 -3.631308 11.31565 
1 1 1   -3  -25    4 o   40.883   4.6377   23.732   4.8639   32.439   6.7971   14.596   6.9630   47.001   5.6508   29.150   8.5744 17.85088 10.26900 
1 1 1   -3  -25    5 o   27.605   6.2819   11.672   4.4268   21.815   6.2248   1.2941   6.2967   37.805   6.5418   17.117   7.4692 20.68787 9.928895 
1 1 1   -3  -25    6 o   13.288   5.7992   0.1233   3.7974   3.2060   5.2717  -3.2015   5.4748   17.630   7.2099   13.580   6.3262 4.050134 9.591891 
1 1 1   -3  -25    7 f   40.145   9.0749   27.632   9.2906   27.632   9.2906   0.0000   0.0000   40.145   9.0749  ?   ?  0.000000 9.074864 
1 1 1   -3  -25    9 o   13.259   5.6606   0.6661   3.4652   8.2217   4.8643  -7.1187   4.9375   22.786   7.2573   11.069   5.3816 11.71726 9.034956 
1 1 1   -3  -25   10 o   31.771   7.6089   16.387   6.2298   0.0000   0.0000   16.387   6.2298  ?   ?    31.771   7.6089 0.000000 7.608897 
1 1 1   -3  -25   11 o   11.603   5.2697  -1.2952   3.4749   2.7124   4.7950  -5.7279   5.0428   16.681   6.8553   11.745   5.6431 4.936011 8.879176 
1 1 1   -3  -25   12 o   22.749   6.2118   8.0248   3.7943   19.955   5.5535  -2.4192   5.1961   36.328   6.0677   13.519   6.2512 22.80919 8.711740 
1 1 1   -3  -25   13 o   21.995   8.1910   7.7328   6.2971   0.0000   0.0000   7.7328   6.2971  ?   ?    21.995   8.1910 0.000000 8.191016 
1 1 1   -3  -25   14 o   35.182   4.8436   17.932   4.3323   28.763   6.3523   8.5137   5.9237   43.925   5.6699   22.646   8.0140 21.27945 9.816920 
1 1 1   -3  -25   15 o   28.295   5.5656   12.075   3.9660   19.468   5.9257   6.0755   5.3378   35.143   6.7013   20.018   7.5243 15.12433 10.07581 
1 1 1   -3  -25   16 o   11.116   5.1269  -1.8379   3.4621  -9.0997   4.6882   6.8721   5.1345   9.8969   4.8969   20.795   7.4501 -10.89791 8.915324 
1 1 1   -3  -24    1 o   16.916   6.3158   3.5927   3.7486  -1.1943   4.6554   12.419   6.3215   13.717   6.1769   27.660   8.1795 -13.94286 10.24978 
1 1 1   -3  -24    2 o   23.924   8.6137   8.8195   6.8716   0.0000   0.0000   8.8195   6.8716  ?   ?    23.924   8.6137 0.000000 8.613700 
1 1 1   -3  -24    3 o   46.646   5.5416   31.159   6.6186   31.159   6.6186   0.0000   0.0000   46.646   5.5416  ?   ?  0.000000 5.541645 
1 1 1   -3  -24    4 o   18.143   6.7559   4.1964   4.2837   6.6313   4.7854  -5.6241   9.6104   21.259   7.2196   17.499   8.2259 3.760632 10.94479 
1 1 1   -3  -24    6 o   29.977   5.7986   13.115   4.3754   20.910   5.9319   3.8144   6.4798   37.758   6.2333   19.552   7.9944 18.20652 10.13730 
1 1 1   -3  -24    7 o   16.848   6.3621   3.3896   3.8259   3.3270   4.8008   3.4987   6.3334   17.689   7.0023   19.190   7.8815 -1.500412 10.54282 
1 1 1   -3  -24    8 o   13.969   5.7911   1.1974   3.4624   0.5045   4.3832   2.3471   5.6462   14.663   6.3154   17.648   7.3623 -2.984180 9.699864 
1 1 1   -3  -24    9 o   8.4265   4.1444  -6.2049   3.1902  -7.2541   3.9537  -4.2472   5.4005   9.4856   4.6549   13.174   6.1845 -3.688784 7.740542 
1 1 1   -3  -24   10 o   14.989   5.9354   2.1722   3.4503   0.0158   4.5119   5.2096   5.3547   14.432   6.3094   19.920   7.5256 -5.487732 9.820519 
1 1 1   -3  -24   11 o   19.969   6.1067   5.8675   3.4805   4.5792   4.4987   7.7885   5.4934   18.681   6.9299   22.676   7.7351 -3.994818 10.38535 
1 1 1   -3  -24   12 o   26.819   7.7320   11.404   5.7129   0.0000   0.0000   11.404   5.7129  ?   ?    26.819   7.7320 0.000000 7.731991 
1 1 1   -3  -24   13 o   27.128   7.9798   11.837   6.0306   0.0000   0.0000   11.837   6.0306  ?   ?    27.128   7.9798 0.000000 7.979758 
1 1 1   -3  -24   14 o   28.717   5.3530   12.021   3.8669   14.133   5.3148   9.6448   5.6364   30.250   6.8828   24.584   7.8102 5.665583 10.41019 
1 1 1   -3  -24   15 o   27.495   5.4488   11.132   3.7741   8.2002   5.0761   14.756   5.6437   22.834   7.4276   30.595   7.1858 -7.761522 10.33467 
1 1 1   -3  -24   16 o   38.191   4.4075   20.570   4.3151   27.864   6.5065   14.843   5.7654   43.334   5.9031   30.423   7.3408 12.91034 9.419876 
1 1 1   -3  -24   17 o   11.395   5.1642  -1.1783   3.3152  -4.7157   4.5803   2.7138   4.8044   11.471   5.4751   16.667   6.8573 -5.196096 8.774881 
1 1 1   -3  -24   18 o   25.640   6.0142   10.112   3.9574   22.505   5.8344  -0.4488   5.3858   38.624   5.9773   14.870   6.6742 23.75428 8.959518 
1 1 1   -3  -24   19 o   23.439   6.0593   8.5189   3.7362   8.4204   5.3735   8.6111   5.1984   22.638   7.6506   22.893   7.5199 -0.2556973 10.72755 
1 1 1   -3  -23    1 o   28.183   6.6018   11.755   4.7737   7.8556   5.6457   21.535   8.9412   23.202   7.8420   36.588   9.3289 -13.38681 12.18711 
1 1 1   -3  -23    3 o   27.304   6.0379   10.799   4.1911   10.899   4.9790   10.557   7.7633   27.085   6.9915   26.528   9.1894 0.5563984 11.54670 
1 1 1   -3  -23    4 o   27.633   6.1786   11.078   4.3468   14.776   5.3209   3.6588   7.5368   31.813   6.6200   20.785   8.5744 11.02831 10.83255 
1 1 1   -3  -23    5 o   46.542   4.5360   29.650   5.4432   41.855   7.0179   11.221   8.6236   55.151   4.9244   27.378   9.6714 27.77309 10.85289 
1 1 1   -3  -23    6 o   14.111   5.8651   1.0051   3.5645   2.5119   4.0694  -3.9628   7.3888   16.370   6.4574   16.246   7.4919 0.1242447 9.890771 
1 1 1   -3  -23    7 o   35.293   5.0315   17.344   4.5062   23.237   5.5545   5.9995   7.7069   40.788   5.3431   22.682   8.9059 18.10583 10.38575 
1 1 1   -3  -23    8 o   40.951   4.7804   23.143   5.0162   33.958   6.5020   7.2412   7.8840   49.526   5.1001   23.743   9.0927 25.78233 10.42537 
1 1 1   -3  -23    9 o   31.755   5.4366   14.268   4.3464   16.706   5.2326   8.8430   7.8055   34.105   6.0989   25.004   9.1535 9.100548 10.99921 
1 1 1   -3  -23   10 o   24.028   5.9394   8.3882   3.7057   9.6463   4.3024   4.7728   7.2937   25.619   6.4383   21.320   8.5669 4.299202 10.71652 
1 1 1   -3  -23   11 o   12.014   5.2365  -0.2529   3.0873  -2.6849   3.4610   9.2195   6.8304   10.867   5.0515   24.939   8.6207 -14.07201 9.991682 
1 1 1   -3  -23   12 o   31.352   5.1836   13.897   4.0959   17.627   5.2066   7.8424   6.6342   35.029   5.9015   23.465   8.4617 11.56393 10.31636 
1 1 1   -3  -23   13 o   16.320   5.9936   3.2478   3.3504   4.5848   4.1451   0.7278   5.6905   18.657   6.6929   16.630   7.1790 2.026571 9.814890 
1 1 1   -3  -23   14 o   11.998   5.1879  -0.0045   2.9818   1.2427   3.7161  -2.2589   4.9963   14.434   5.9930   13.702   6.2599 0.7316828 8.666148 
1 1 1   -3  -23   15 o   16.030   5.8276   3.2225   3.1559   2.2440   3.8626   5.1875   5.4738   15.609   6.2477   20.051   7.6006 -4.441105 9.838878 
1 1 1   -3  -23   16 o   36.081   4.2773   18.063   3.9519   23.463   5.2466   10.981   6.0081   40.746   5.0379   26.336   8.0170 14.40987 9.468526 
1 1 1   -3  -23   17 o   43.667   3.8402   26.152   4.3348   31.927   6.0783   20.175   6.1837   47.546   4.9686   36.569   6.7228 10.97775 8.359647 
1 1 1   -3  -23   18 o   17.264   6.1523   4.0591   3.4970   9.1478   4.9275  -1.1048   4.9637   24.122   7.2419   14.154   6.3753 9.968349 9.648310 
1 1 1   -3  -23   19 o   32.064   5.0046   14.841   4.0538   22.743   5.8924   7.7407   5.5856   39.109   5.9575   22.224   7.7892 16.88568 9.806334 
1 1 1   -3  -23   21 o   21.785   7.6266   7.5547   5.3540   0.0000   0.0000   7.5547   5.3540  ?   ?    21.785   7.6266 0.000000 7.626601 
1 1 1   -3  -22    1 o   74.672   4.8610   75.769   9.4278   75.769   9.4278   0.0000   0.0000   74.672   4.8610  ?   ?  0.000000 4.861023 
1 1 1   -3  -22    2 o   48.690   4.5533   32.169   5.7226   39.697   6.9944   16.926   9.9528   53.918   5.0252   33.047   10.363 20.87104 11.51757 
1 1 1   -3  -22    3 o   50.812   4.4885   34.947   5.8948   38.788   7.0563   26.073   10.725   53.269   5.1359   41.029   10.082 12.24040 11.31446 
1 1 1   -3  -22    4 f   48.577   4.5017   31.949   5.6460   39.226   6.8724   16.841   9.9027   53.671   4.9593   33.099   10.330 20.57198 11.45920 
1 1 1   -3  -22    5 o   36.422   5.2645   18.320   4.8621   22.424   5.8204   8.8425   8.8449   40.186   5.7064   26.110   9.7107 14.07595 11.26328 
1 1 1   -3  -22    6 o   45.844   4.4456   28.444   5.2555   31.393   6.3103   21.768   9.4949   47.916   5.1222   37.766   9.6050 10.15020 10.88540 
1 1 1   -3  -22    7 o   33.656   5.3356   15.711   4.5332   21.846   5.3623   0.3470   8.4861   39.820   5.2873   20.019   8.7043 19.80056 10.18426 
1 1 1   -3  -22    8 o   75.209   6.0986   78.201   11.875   0.0000   0.0000   78.201   11.875  ?   ?    75.209   6.0986 0.000000 6.098627 
1 1 1   -3  -22    9 o   54.393   3.8941   39.672   5.4949   42.637   6.7322   33.755   9.5111   56.097   4.6369   48.292   7.8080 7.805069 9.081075 
1 1 1   -3  -22   10 o   29.855   5.5671   12.516   4.1808   16.294   5.0252   4.0189   7.5357   34.053   5.8622   21.419   8.6723 12.63335 10.46779 
1 1 1   -3  -22   11 o   82.951   3.4083   91.476   7.3833  104.594   9.6146   72.621   11.527   88.310   4.1689   72.245   6.1686 16.06470 7.445272 
1 1 1   -3  -22   12 o   19.993   6.2393   5.5758   3.6124   7.2637   4.2725   1.3436   6.7652   22.533   6.7386   18.652   7.9348 3.880119 10.41007 
1 1 1   -3  -22   13 o   29.157   5.2797   11.944   3.8722   11.765   4.5728   12.395   7.2795   28.559   6.3002   28.613   8.8452 -0.5403900E-01 10.85950 
1 1 1   -3  -22   14 o   47.647   3.8621   30.657   4.7643   37.394   5.9421   18.529   7.9723   52.413   4.3813   34.603   8.8015 17.80982 9.831676 
1 1 1   -3  -22   15 o   41.101   4.1330   23.027   4.3761   26.858   5.4693   16.211   7.2954   44.095   4.8284   32.330   8.5206 11.76509 9.793550 
1 1 1   -3  -22   16 o   52.299   3.5255   36.837   4.7870   45.669   6.4675   26.136   7.1191   57.834   4.3131   42.373   6.6525 15.46038 7.928390 
1 1 1   -3  -22   19 o   22.568   5.4073   7.4364   3.1451   7.6854   4.0699   7.0672   4.9554   22.621   6.5274   21.822   7.3470 0.7988777 9.827841 
1 1 1   -3  -22   20 o   27.852   4.9548   11.131   3.4719   20.000   5.1937   3.9649   4.6682   37.179   5.5165   18.066   6.9765 19.11359 8.893969 
1 1 1   -3  -22   21 o   30.736   4.7755   13.509   3.7088   16.347   5.2251   10.626   5.2651   32.887   6.3134   25.768   7.4210 7.118944 9.743178 
1 1 1   -3  -22   22 o   11.800   5.1467  -0.0275   2.9869   0.0331   4.1249  -0.0942   4.3308   13.667   6.0022   13.860   6.1162 -0.1928816 8.569374 
1 1 1   -3  -21    1 o   99.115   3.6156  130.146   9.3586  149.946   12.596  105.753   13.982  105.942   4.5529   87.986   6.1230 17.95645 7.630222 
1 1 1   -3  -21    2 o   55.518   7.4638   43.227   10.547   0.0000   0.0000   43.227   10.547  ?   ?    55.518   7.4638 0.000000 7.463825 
1 1 1   -3  -21    3 o   16.922   6.2720   3.1257   3.6835   0.8216   4.0614   13.807   8.7447   14.957   6.2423   30.930   9.7165 -15.97357 11.54887 
1 1 1   -3  -21    4 o   37.516   4.8064   19.081   4.6007   14.384   5.2276   35.219   9.6891   32.009   6.4760   50.027   7.6601 -18.01803 10.03072 
1 1 1   -3  -21    5 o   53.695   4.0167   38.445   5.5917   44.219   6.8732   27.141   9.6161   57.422   4.6225   43.328   8.7986 14.09382 9.939004 
1 1 1   -3  -21    6 o   28.463   5.9712   11.326   4.2969   12.340   4.9741   8.3424   8.5304   29.575   6.6068   26.040   9.5635 3.535017 11.62371 
1 1 1   -3  -21    7 o   28.114   5.7349   11.014   4.0679   14.555   4.7190   0.7745   8.0253   32.408   5.7881   20.104   8.5994 12.30435 10.36587 
1 1 1   -3  -21    8 o   32.668   5.1290   14.625   4.2316   19.756   4.9749   1.1981   8.0477   38.072   5.1346   20.367   8.6589 17.70503 10.06683 
1 1 1   -3  -21    9 o   14.949   5.9125   1.7876   3.4199   3.3847   3.8222  -4.6240   7.6583   17.381   6.3989   16.709   7.6768 0.6712704 9.993942 
1 1 1   -3  -21   10 o   37.514   4.6898   19.094   4.4941   22.042   5.3155   11.706   8.4153   40.187   5.1859   28.779   9.5733 11.40766 10.88770 
1 1 1   -3  -21   11 f   41.010   4.3871   22.690   4.6256   26.086   5.6104   15.482   8.1739   43.805   4.9935   32.349   9.2247 11.45565 10.48958 
1 1 1   -3  -21   12 o   17.001   5.9550   3.5680   3.2645   4.1918   3.6593   1.1363   7.2250   18.213   6.3091   19.280   8.2008 -1.067266 10.34689 
1 1 1   -3  -21   13 o   14.284   5.6002   1.7592   3.0433   1.1709   3.3172   4.8864   7.6486   14.034   5.7271   22.322   8.8378 -8.287908 10.53115 
1 1 1   -3  -21   16 o   54.179   6.3883   41.328   8.8649   0.0000   0.0000   41.328   8.8649  ?   ?    54.179   6.3883 0.000000 6.388303 
1 1 1   -3  -21   17 o   33.654   4.6887   15.642   4.0088   25.134   5.0276  -0.9271   6.6427   42.844   4.5636   16.954   7.5235 25.88984 8.799448 
1 1 1   -3  -21   18 o   56.308   5.5792   44.345   8.0962   0.0000   0.0000   44.345   8.0962  ?   ?    56.308   5.5792 0.000000 5.579197 
1 1 1   -3  -21   19 o   37.199   3.9558   18.886   3.7840   28.414   5.0252   6.4092   5.7505   45.553   4.2742   21.678   7.8687 23.87481 8.954589 
1 1 1   -3  -21   20 o   29.328   4.4874   12.012   3.3276   12.024   4.1554   11.991   5.5557   28.795   5.7274   27.931   7.4709 0.8644772 9.413728 
1 1 1   -3  -21   21 o   41.582   3.6569   23.541   3.9308   32.050   5.3398   13.475   5.8075   48.215   4.2855   29.443   7.5246 18.77150 8.659405 
1 1 1   -3  -21   22 o   12.676   5.3430   0.6873   3.0215   1.5087   4.0340  -0.3625   4.5604   14.976   6.2332   14.152   6.2591 0.8234158 8.833385 
1 1 1   -3  -21   23 o   24.839   4.8592   8.9252   3.0391   12.296   4.2774   5.4893   4.3187   28.668   5.9097   19.445   6.8469 9.222832 9.044570 
1 1 1   -3  -20    1 o   46.364   4.6419   28.777   5.5449   38.040   6.8132   10.608   9.5420   53.285   4.9528   28.775   10.172 24.51006 11.31413 
1 1 1   -3  -20    2 o   49.038   5.2270   32.338   6.5908   32.338   6.5908   0.0000   0.0000   49.038   5.2270  ?   ?  0.000000 5.227023 
1 1 1   -3  -20    3 o   48.658   4.6022   31.625   5.7786   37.685   7.2349   20.947   9.6037   52.971   5.3012   38.154   9.6360 14.81695 10.99795 
1 1 1   -3  -20    4 o   34.549   5.2148   16.203   4.5586   14.231   5.2847   21.936   9.0113   32.013   6.5421   39.225   8.9893 -7.211952 11.11787 
1 1 1   -3  -20    5 o   74.297   3.6483   72.713   7.0787   80.350   9.0481   60.664   11.365   77.808   4.4716   66.912   6.5895 10.89616 7.963509 
1 1 1   -3  -20    6 o   37.052   4.9585   18.524   4.6777   19.381   5.4277   16.049   9.2224   37.733   5.6845   33.599   9.8638 4.133808 11.38454 
1 1 1   -3  -20    7 o   39.359   4.9037   20.854   4.9311   26.140   5.8535   7.9318   9.1516   44.061   5.1863   26.477   9.8717 17.58442 11.15114 
1 1 1   -3  -20    8 o   68.924   3.6401   62.762   6.5289   58.996   7.8247   71.394   11.846   66.605   4.5253   72.713   6.3006 -6.107674 7.757284 
1 1 1   -3  -20    9 o   98.822   3.3199  128.514   8.5678  142.574   11.153  108.270   13.383  103.873   4.1114   89.849   5.7335 14.02424 7.055269 
1 1 1   -3  -20   10 o   80.427   3.4619   85.217   7.2712   95.857   9.2341   67.856   11.796   85.134   4.1533   70.730   6.4574 14.40395 7.677764 
1 1 1   -3  -20   11 o   71.747   3.8313   68.188   7.1526   70.549   8.1260   60.068   15.071   72.850   4.2902   65.208   9.0981 7.642502 10.05889 
1 1 1   -3  -20   13 o   43.163   4.0914   24.928   4.5567   26.432   5.4187   21.298   8.4206   44.273   4.7615   38.370   8.6145 5.902653 9.842841 
1 1 1   -3  -20   14 o   54.264   7.3526   41.250   10.151   0.0000   0.0000   41.250   10.151  ?   ?    54.264   7.3526 0.000000 7.352612 
1 1 1   -3  -20   15 o   43.367   3.8919   25.176   4.3608   26.923   5.0349   19.930   8.7242   44.720   4.3669   36.669   9.1421 8.051544 10.13156 
1 1 1   -3  -20   16 o   21.918   5.5139   6.7596   3.1533   7.4721   3.5339   3.9760   6.9853   22.994   5.8661   21.066   8.4125 1.927885 10.25576 
1 1 1   -3  -20   17 f   33.428   4.3599   15.205   3.7155   20.057   4.3329   1.7228   7.2220   38.454   4.3935   19.568   8.2549 18.88576 9.351273 
1 1 1   -3  -20   18 o   12.262   5.1039   0.5984   2.7046   0.7993   3.0245  -0.2038   6.0430   13.078   5.4164   16.799   7.3240 -3.720534 9.109257 
1 1 1   -3  -20   19 o   19.878   5.4452   5.6065   2.9100   4.6437   3.2984   8.9877   6.1813   18.435   5.9869   24.893   8.2012 -6.458385 10.15396 
1 1 1   -3  -20   20 o   35.794   3.7600   17.367   3.4622   18.975   4.2214   14.064   6.0511   37.173   4.4360   30.563   7.6104 6.609804 8.808919 
1 1 1   -3  -20   21 o   64.068   2.9730   54.647   4.9744   60.953   6.4856   45.637   7.7523   67.214   3.7092   57.205   5.2477 10.00840 6.426215 
1 1 1   -3  -20   22 o   17.391   4.9587   4.3038   2.3620   0.4535   2.7300   15.765   4.7101   12.003   5.0702   33.118   5.6485 -21.11499 7.590308 
1 1 1   -3  -20   23 o   29.388   3.9303   11.931   2.9408   14.170   3.9355   9.0999   4.4253   31.610   4.9280   24.490   6.7174 7.120337 8.331200 
1 1 1   -3  -20   24 o   19.806   6.5525   5.7829   3.9443   5.7829   3.9443   0.0000   0.0000   19.806   6.5525  ?   ?  0.000000 6.552491 
1 1 1   -3  -19    1 o   46.036   4.5449   28.245   5.3926   29.590   6.5262   25.350   9.5747   46.933   5.4246   42.428   8.9241 4.504646 10.44340 
1 1 1   -3  -19    2 o   19.696   6.5790   4.9144   3.9731   3.0203   4.4735   11.988   8.6451   17.923   6.8527   29.865   9.6921 -11.94183 11.86999 
1 1 1   -3  -19    3 o   31.233   9.8730   13.325   9.0156   0.0000   0.0000   13.325   9.0156  ?   ?    31.233   9.8730 0.000000 9.873022 
1 1 1   -3  -19    4 o   68.134   3.7455   61.235   6.6389   72.689   8.6248   44.581   10.400   74.098   4.4781   57.290   7.1037 16.80859 8.397386 
1 1 1   -3  -19    5 o   25.923   6.0196   9.2857   3.9971   7.1407   4.5686   16.286   8.2531   23.011   6.9878   34.007   9.1098 -10.99589 11.48120 
1 1 1   -3  -19    6 o   46.173   4.3304   28.345   5.1608   37.860   6.4279   11.086   8.6568   53.355   4.6599   29.067   9.7111 24.28768 10.77130 
1 1 1   -3  -19    7 o   53.428   3.8609   37.750   5.3507   45.683   6.6502   23.185   9.0106   58.704   4.3691   40.626   8.7513 18.07803 9.781310 
1 1 1   -3  -19    8 o  120.535   3.3170  190.794   10.441  200.932   13.744  176.958   16.057  123.467   4.2626  115.567   5.3202 7.900574 6.817176 
1 1 1   -3  -19   10 o   33.007   8.4375   15.331   7.3009   4.9135   11.934   21.563   9.2296   26.732   10.880   39.003   9.2088 -12.27097 14.25439 
1 1 1   -3  -19   11 o   36.746   4.6250   18.121   4.3400   21.963   5.0903   7.8911   8.3055   40.444   4.9209   25.974   9.4521 14.46975 10.65637 
1 1 1   -3  -19   12 o  105.995   3.1752  147.613   8.7894  147.745   11.124  147.393   14.340  105.845   4.0242  105.368   5.2114 0.4775391 6.584346 
1 1 1   -3  -19   13 o   44.440   3.9226   26.247   4.5057   27.023   5.2797   24.166   8.6442   44.962   4.5595   41.432   8.2786 3.529518 9.451133 
1 1 1   -3  -19   14 o   76.483   3.2206   76.964   6.4327   83.379   8.0665   65.759   10.661   79.470   3.8868   69.849   5.8997 9.621147 7.064998 
1 1 1   -3  -19   15 f   53.830   3.4816   38.373   4.8681   41.980   5.8073   29.846   8.9282   56.195   3.9830   46.162   7.6756 10.03320 8.647489 
1 1 1   -3  -19   16 o   36.159   4.0516   17.549   3.7602   17.376   4.3245   18.082   7.6132   35.802   4.7419   35.384   8.3698 0.4175301 9.619738 
1 1 1   -3  -19   17 o   8.4489   3.9980  -2.6903   2.3388  -3.0010   2.4903  -0.3660   6.8103   8.6230   4.0934   17.904   7.7911 -9.281476 8.800995 
1 1 1   -3  -19   18 o   11.714   4.8067   0.6821   2.3528   1.8344   2.5519  -5.8470   6.0747   13.646   5.1856   13.871   6.5266 -0.2248487 8.335933 
1 1 1   -3  -19   19 o   14.091   5.2501   2.1209   2.5877   1.7647   2.9130   3.4537   5.6347   14.083   5.4907   19.260   7.5982 -5.176820 9.374435 
1 1 1   -3  -19   20 o   68.630   2.9445   62.321   5.2774   73.167   6.8373   46.337   8.3006   74.150   3.5308   57.989   5.5489 16.16098 6.577033 
1 1 1   -3  -19   21 f   17.782   4.8705   4.4444   2.3284   4.2329   2.6225   5.2321   5.0604   17.460   5.2926   20.288   7.3787 -2.827171 9.080571 
1 1 1   -3  -19   22 o   53.246   2.9538   37.788   4.0913   51.348   5.5235   21.307   6.0897   61.882   3.4313   38.501   6.2726 23.38071 7.149759 
1 1 1   -3  -19   23 o   54.696   2.8073   39.872   3.9965   39.896   5.1641   39.836   6.3103   54.331   3.6610   53.811   4.5327 0.5197487 5.826460 
1 1 1   -3  -19   24 o   21.767   4.5682   6.7314   2.5140   11.737   3.2881  -0.3123   3.9006   28.953   4.4944   13.307   5.8406 15.64579 7.369716 
1 1 1   -3  -18    1 o  146.497   3.3343  281.561   12.757  289.415   17.412  272.461   18.742  148.240   4.4977  143.689   4.9946 4.550613 6.721259 
1 1 1   -3  -18    2 o   39.354   4.6278   20.675   4.6653   23.714   5.8231   15.227   7.7959   42.024   5.4332   33.043   8.8548 8.981049 10.38885 
1 1 1   -3  -18    3 o   54.736   4.8739   39.802   6.8941   39.802   6.8941   0.0000   0.0000   54.736   4.8739  ?   ?  0.000000 4.873886 
1 1 1   -3  -18    4 o   71.960   3.4431   67.937   6.4703   67.281   8.2864   68.962   10.357   71.359   4.4691   72.023   5.5492 -0.6635590 7.125048 
1 1 1   -3  -18    5 o  111.400   3.1998  162.709   9.3089  188.903   13.041  135.498   13.292  119.863   4.1662  101.357   5.0216 18.50590 6.524866 
1 1 1   -3  -18    8 o   75.407   3.2846   74.580   6.4682   71.128   7.9234   81.476   11.199   73.429   4.1489   78.315   5.5107 -4.885460 6.897939 
1 1 1   -3  -18    9 o   45.099   4.0650   26.957   4.7362   32.461   5.7706   15.598   8.2901   49.445   4.5190   33.431   9.2041 16.01362 10.25358 
1 1 1   -3  -18   10 o  117.992   3.1236  182.574   9.6250  193.962   12.813  167.826   14.581  121.441   4.0402  112.761   4.9515 8.680328 6.390674 
1 1 1   -3  -18   11 o   16.588   5.9289   3.1286   3.2500   1.1766   3.5865   12.091   7.6849   14.691   5.9705   29.741   9.0700 -15.04987 10.85872 
1 1 1   -3  -18   12 o   76.375   3.2838   76.567   6.5497   98.104   8.6286   47.287   10.061   86.372   3.8254   59.206   6.6203 27.16556 7.646027 
1 1 1   -3  -18   13 o  107.821   3.0575  152.521   8.6092  162.012   11.217  138.915   13.430  110.967   3.8707  102.490   5.0178 8.476974 6.337207 
1 1 1   -3  -18   14 o   43.372   3.6766   24.920   4.1252   23.362   4.7270   29.896   8.4482   41.854   4.3901   46.700   7.1551 -4.846405 8.394514 
1 1 1   -3  -18   15 o   39.347   3.9416   20.604   3.9958   21.969   4.6218   16.563   7.9515   40.544   4.4374   34.183   8.8410 6.361454 9.892162 
1 1 1   -3  -18   16 f   44.041   3.5910   25.714   4.0942   28.082   4.7560   18.936   8.0458   45.956   4.0028   36.491   8.5861 9.464893 9.473308 
1 1 1   -3  -18   17 o   21.150   5.3366   6.2011   2.9476   7.0507   3.2653   2.4623   6.8500   22.525   5.5798   20.092   8.2180 2.432917 9.933280 
1 1 1   -3  -18   18 o   35.406   3.7949   16.773   3.4541   17.007   3.9765   16.053   6.9715   35.515   4.3803   33.421   8.0772 2.093910 9.188474 
1 1 1   -3  -18   19 o   17.830   5.2776   4.3484   2.6307   6.1460   2.9024  -3.9251   6.2268   20.981   5.2965   15.071   6.9235 5.909451 8.717096 
1 1 1   -3  -18   20 o   52.038   2.8786   35.826   3.8968   34.772   4.7034   38.134   6.9589   51.092   3.5470   52.982   5.0921 -1.889706 6.205746 
1 1 1   -3  -18   21 o   29.399   3.5935   11.651   2.7015   11.501   3.1719   12.047   5.1554   29.010   4.3184   28.881   6.9250 0.1286411 8.161132 
1 1 1   -3  -18   22 o   9.1569   4.0061  -0.3375   1.8220  -0.3789   2.0277  -0.1639   4.1516   9.6414   4.2219   14.062   6.1010 -4.420595 7.419398 
1 1 1   -3  -18   23 o   34.038   3.2358   15.561   2.8418   17.848   3.5254   11.319   4.8021   36.301   3.7739   27.769   6.6990 8.531357 7.688905 
1 1 1   -3  -18   25 o   47.739   4.0311   31.137   4.9787   34.904   6.2776   24.750   8.1737   50.075   4.8617   39.957   8.1102 10.11821 9.455746 
1 1 1   -3  -17    1 o   79.230   2.9260   82.221   6.0542   85.819   8.9110   79.137   8.2509   80.697   4.2433   77.509   4.0907 3.188538 5.893995 
1 1 1   -3  -17    2 o  161.332   3.3017  341.189   13.911  327.078   18.295  360.532   21.419  157.713   4.4418  165.440   4.9575 -7.726776 6.656312 
1 1 1   -3  -17    3 o  111.166   5.2878  162.959   15.351  162.959   15.351   0.0000   0.0000  111.166   5.2878  ?   ?  0.000000 5.287839 
1 1 1   -3  -17    5 o   86.757   3.1328   98.619   7.0980   95.196   9.0942  103.954   11.354   85.136   4.0903   88.718   4.9197 -3.582214 6.397988 
1 1 1   -3  -17    6 o   25.329   5.3484   8.7750   3.4268   5.3137   3.9092   20.260   7.1211   20.268   6.5113   38.415   7.3663 -18.14704 9.831562 
1 1 1   -3  -17    7 o  157.436   3.2129  324.818   13.210  347.759   18.572  301.326   18.793  162.652   4.3722  151.312   4.7559 11.33952 6.460229 
1 1 1   -3  -17    8 o   99.161   3.0273  128.812   7.8396  122.895   9.9787  138.352   12.671   96.748   3.9495  102.529   4.7323 -5.781654 6.163892 
1 1 1   -3  -17    9 o   78.851   3.1759   81.479   6.5398   95.912   8.7233   62.957   9.8820   85.471   3.9081   68.843   5.5436 16.62830 6.782665 
1 1 1   -3  -17   10 o   79.920   3.1198   83.697   6.5113  105.049   8.7920   57.761   9.6901   89.463   3.7631   65.885   5.6876 23.57817 6.819799 
1 1 1   -3  -17   11 o   71.452   3.0821   66.902   5.7511   69.632   7.2214   62.168   9.5093   72.728   3.8154   68.428   5.3643 4.300133 6.582782 
1 1 1   -3  -17   12 f   57.764   3.2938   43.896   4.9482   47.751   6.1141   36.576   8.4241   60.167   3.9124   52.156   6.3134 8.011040 7.427419 
1 1 1   -3  -17   13 f   49.568   3.5067   32.407   4.5101   36.636   5.4231   22.922   8.1216   52.648   3.9736   40.713   7.9237 11.93494 8.864216 
1 1 1   -3  -17   14 o   84.229   2.9406   93.000   6.4683   91.078   7.9935   96.645   11.009   83.263   3.6761   85.419   4.9565 -2.156311 6.170957 
1 1 1   -3  -17   15 o   72.601   3.0311   69.130   5.7469   73.380   7.1588   61.427   9.6376   74.723   3.6685   67.887   5.4830 6.836349 6.597044 
1 1 1   -3  -17   16 o   52.678   3.3077   36.585   4.5272   39.143   5.4068   30.584   8.2806   54.409   3.8296   47.348   6.8996 7.061214 7.891147 
1 1 1   -3  -17   17 o   94.354   2.8871  116.820   7.1139  120.724   8.9450  110.099   11.735   95.792   3.5757   91.038   4.9544 4.754654 6.109986 
1 1 1   -3  -17   18 o   17.632   5.4130   4.1502   2.7316   5.4743   3.0338  -1.5202   6.2780   19.976   5.5934   16.674   7.3607 3.302317 9.244750 
1 1 1   -3  -17   19 o   33.252   3.5312   14.746   3.0195   16.288   3.4853   10.104   6.0459   34.893   3.8911   26.869   8.0117 8.023535 8.906608 
1 1 1   -3  -17   20 o   37.877   3.1636   19.048   3.1007   18.312   3.6336   21.018   5.9474   36.994   3.8158   39.015   6.0316 -2.021358 7.137311 
1 1 1   -3  -17   21 o   39.010   5.6220   20.961   5.5620   0.0000   0.0000   20.961   5.5620  ?   ?    39.010   5.6220 0.000000 5.622027 
1 1 1   -3  -17   24 o   35.513   2.9325   16.837   2.6954   20.175   3.4389   11.520   4.3402   38.747   3.4341   28.294   6.0567 10.45324 6.962523 
1 1 1   -3  -17   25 o   40.871   2.6861   22.239   2.8511   21.406   3.5879   23.666   4.6964   39.836   3.4838   41.520   4.3983 -1.684254 5.610870 
1 1 1   -3  -16    2 o   85.040   7.4107   96.745   16.294   0.0000   0.0000   96.745   16.294  ?   ?    85.040   7.4107 0.000000 7.410728 
1 1 1   -3  -16    3 o   43.828   3.8849   25.394   4.4004   24.474   5.4360   27.144   7.4948   42.852   4.9485   44.833   6.5988 -1.980110 8.248098 
1 1 1   -3  -16    4 o  109.552   3.1006  157.179   8.8708  163.880   11.875  148.720   13.343  111.744   4.0694  106.344   4.8044 5.400108 6.296236 
1 1 1   -3  -16    5 o   53.059   3.4842   37.056   4.8011   38.225   6.2268   35.341   7.5394   53.758   4.4761   51.461   5.7060 2.296711 7.252176 
1 1 1   -3  -16    6 o  106.443   2.9756  148.349   8.2716  154.744   11.333  141.058   12.101  108.594   3.9960  103.617   4.4718 4.977509 5.997124 
1 1 1   -3  -16    7 o   51.275   3.4665   34.613   4.6146   32.142   5.7702   38.999   7.6865   49.252   4.5371   54.123   5.5152 -4.871227 7.141634 
1 1 1   -3  -16    8 o  183.601   3.2829  441.650   15.741  436.740   21.337  447.515   23.317  182.313   4.4814  184.452   4.8405 -2.139160 6.596485 
1 1 1   -3  -16    9 o   73.558   2.9603   70.850   5.6867   71.185   7.2814   70.326   9.1054   73.568   3.8030   72.964   4.8054 0.6040573 6.128199 
1 1 1   -3  -16   10 f   70.499   2.9972   65.088   5.5182   68.276   7.0723   60.127   8.8227   72.047   3.7719   67.395   5.0495 4.652161 6.302794 
1 1 1   -3  -16   11 o   96.340   2.8965  121.531   7.2875  130.308   9.5930  109.553   11.206   99.672   3.6854   91.139   4.7245 8.533325 5.991916 
1 1 1   -3  -16   12 o  182.677   3.2523  437.322   15.516  484.306   22.542  395.024   21.388  191.924   4.4975  173.271   4.7267 18.65327 6.524514 
1 1 1   -3  -16   13 o   51.360   3.2425   34.709   4.3268   39.823   5.3132   24.639   7.4553   54.966   3.7234   42.555   6.9482 12.41091 7.882973 
1 1 1   -3  -16   14 o   42.104   3.4372   23.403   3.7464   23.850   4.4106   22.243   7.0990   42.423   4.0295   40.361   6.9881 2.061535 8.066638 
1 1 1   -3  -16   15 o  119.425   2.8677  186.848   8.9438  203.006   12.053  167.052   13.341  124.344   3.7118  112.644   4.5352 11.69978 5.860561 
1 1 1   -3  -16   16 o   70.093   2.8979   64.389   5.3045   70.771   6.6627   53.342   8.7664   73.425   3.4747   63.298   5.3533 10.12611 6.382127 
1 1 1   -3  -16   17 f   91.424   2.7751  109.540   6.6258  117.410   8.5482   97.695   10.487   94.555   3.4617   85.925   4.6912 8.630791 5.830143 
1 1 1   -3  -16   18 o   50.088   2.9156   33.020   3.7973   32.605   4.5753   33.939   6.8075   49.677   3.5501   50.347   5.2549 -0.6703186 6.341670 
1 1 1   -3  -16   19 o   34.484   3.2854   15.770   2.9229   15.709   3.3815   15.950   5.8131   34.321   3.8384   33.904   6.8020 0.4169884 7.810273 
1 1 1   -3  -16   21 o   43.611   3.8643   25.369   4.3554   25.247   4.9247   25.810   9.3318   43.367   4.4097   42.317   8.7337 1.050079 9.783825 
1 1 1   -3  -16   22 o   14.460   4.3402   2.8174   1.7700   2.4095   1.9644   4.5768   4.0799   13.807   4.6260   19.109   6.6594 -5.302051 8.108466 
1 1 1   -3  -16   23 o  123.790   2.6570  201.901   8.5896  228.986   12.301  176.128   12.000  131.350   3.5861  114.972   3.9965 16.37807 5.369522 
1 1 1   -3  -16   24 o   40.716   2.6452   21.967   2.7974   27.376   3.6318   14.076   4.3864   45.360   3.0843   31.716   5.4950 13.64423 6.301396 
1 1 1   -3  -16   25 o   31.013   2.7745   12.831   2.2233   14.639   2.7539   9.4475   3.7676   33.021   3.2350   25.678   5.7602 7.343519 6.606486 
1 1 1   -3  -16   26 o   15.035   3.9125   3.1595   1.5510   4.1933   1.8543   0.7518   2.8298   17.273   4.1603   12.570   5.2253 4.702482 6.679236 
1 1 1   -3  -15    1 o   63.504   2.9471   52.782   4.8875   44.432   6.8333   61.528   6.9935   57.997   4.5480   68.391   3.9322 -10.39373 6.012237 
1 1 1   -3  -15    2 o   36.658   3.5292   17.766   3.3368   17.533   4.8567   17.974   4.5923   36.134   5.3047   36.663   4.9205 -0.5292664 7.235402 
1 1 1   -3  -15    3 o  190.759   3.2652  476.475   16.266  503.313   24.131  454.123   22.022  195.761   4.7200  185.991   4.5339 9.770279 6.544824 
1 1 1   -3  -15    4 o  151.738   3.1582  301.422   12.515  358.525   18.925  257.046   16.683  165.290   4.3843  139.927   4.5655 25.36308 6.329741 
1 1 1   -3  -15    5 o   94.390   6.9040  118.380   16.900  118.380   16.900   0.0000   0.0000   94.390   6.9040  ?   ?  0.000000 6.904015 
1 1 1   -3  -15    6 o  148.752   3.0401  289.626   11.810  303.814   16.591  275.054   16.815  152.189   4.1744  144.762   4.4478 7.426819 6.099887 
1 1 1   -3  -15    7 o  129.429   2.9260  219.236   9.8901  242.234   14.207  197.610   13.777  135.914   4.0026  122.719   4.2987 13.19547 5.873589 
1 1 1   -3  -15    8 o  144.119   2.9935  271.865   11.267  289.550   15.848  253.790   16.021  148.578   4.0843  139.049   4.4120 9.529068 6.012189 
1 1 1   -3  -15    9 o  108.555   2.8116  154.212   7.9708  132.220   9.7827  197.649   13.748  100.434   3.7298  122.718   4.2900 -22.28414 5.684653 
1 1 1   -3  -15   10 o  154.367   3.0082  311.967   12.127  328.249   16.953  294.903   17.355  158.166   4.1042  149.856   4.4346 8.310013 6.042356 
1 1 1   -3  -15   11 o   68.245   2.9090   60.967   5.1845   69.021   6.7260   49.176   8.1382   72.568   3.5491   60.913   5.1646 11.65456 6.266479 
1 1 1   -3  -15   12 o   75.405   2.8533   74.430   5.6188   89.882   7.4867   54.503   8.5022   82.814   3.4617   64.149   5.1177 18.66502 6.178590 
1 1 1   -3  -15   13 o   85.908   2.7111   96.593   6.0824   87.007   7.5215  114.707   10.340   81.467   3.5353   93.460   4.2364 -11.99254 5.517700 
1 1 1   -3  -15   14 o  153.110   2.9358  306.978   11.739  321.791   16.185  290.536   17.052  156.579   3.9581  148.693   4.3912 7.886429 5.911781 
1 1 1   -3  -15   15 o   50.911   2.9999   34.066   3.9709   36.268   4.8018   29.303   7.0622   52.473   3.5245   46.732   5.9194 5.740646 6.889238 
1 1 1   -3  -15   16 o   68.642   2.7945   61.702   5.0095   67.889   6.3624   51.610   8.1257   71.954   3.3859   62.382   5.0306 9.571922 6.063949 
1 1 1   -3  -15   17 o   29.751   3.8789   11.821   2.9420   12.607   3.2132   7.7462   7.3175   30.699   4.1111   25.351   8.9137 5.348053 9.816075 
1 1 1   -3  -15   19 o  111.489   2.6391  162.875   7.6840  170.494   10.244  153.073   11.619  113.927   3.4431  107.809   4.1268 6.117378 5.374563 
1 1 1   -3  -15   20 o   95.857   2.5542  120.439   6.3939  132.700   8.6536  105.697   9.4888  100.491   3.2974   89.540   4.0579 10.95116 5.228737 
1 1 1   -3  -15   21 o   18.919   4.2621   4.9186   2.0553   6.1016   2.3184   0.5772   4.4415   21.098   4.3524   15.428   6.4892 5.669230 7.813664 
1 1 1   -3  -15   22 o   15.045   4.2457   3.0847   1.7408   3.6373   1.9732   1.1444   3.6974   16.290   4.4928   14.723   6.0316 1.566717 7.521002 
1 1 1   -3  -15   23 o   99.281   2.4274  129.523   6.2935  146.712   8.8353  111.819   8.9668  105.414   3.2095   91.849   3.7383 13.56509 4.926977 
1 1 1   -3  -15   24 o   47.987   2.3227   30.275   2.9108   30.664   3.6927   29.636   4.7302   48.106   2.9537   47.040   3.8853 1.065910 4.880558 
1 1 1   -3  -15   25 o   58.166   2.1919   44.505   3.3295   43.332   4.3135   46.235   5.2370   57.167   2.8988   58.882   3.4204 -1.715790 4.483562 
1 1 1   -3  -15   26 o   50.790   2.1127   33.962   2.8023   33.627   3.6773   34.426   4.3277   50.306   2.8103   50.744   3.2833 -0.4375572 4.321827 
1 1 1   -3  -14    1 o  177.080   3.1519  410.337   14.576  419.950   21.180  401.687   20.090  178.937   4.5324  175.026   4.3953 3.910934 6.313602 
1 1 1   -3  -14    2 o   67.596   2.7712   59.759   4.8919   65.847   7.2078   54.559   6.6610   70.792   3.9140   64.411   3.9794 6.380806 5.581662 
1 1 1   -3  -14    3 o   65.824   2.7685   56.666   4.7590   63.236   6.9991   51.016   6.4903   69.375   3.8787   62.274   4.0122 7.100677 5.580482 
1 1 1   -3  -14    4 o   64.086   2.7752   53.714   4.6446   52.201   6.5834   55.213   6.5538   62.995   4.0227   64.810   3.8902 -1.814449 5.596056 
1 1 1   -3  -14    5 o   41.845   3.6636   23.102   3.9632   16.469   4.7239   38.871   7.2832   35.018   5.3341   54.161   5.2136 -19.14366 7.458826 
1 1 1   -3  -14    6 o  109.421   2.8561  156.613   8.1616  143.298   10.693  175.193   12.632  104.587   3.9151  115.615   4.1837 -11.02800 5.729867 
1 1 1   -3  -14    7 o   89.957   2.7814  105.848   6.5343   98.589   8.4777  116.471   10.256   86.758   3.7417   94.263   4.1662 -7.505455 5.599788 
1 1 1   -3  -14    8 o   22.381   5.1271   6.8419   2.9323   8.8397   3.4615   1.7644   5.5182   25.460   5.3747   18.219   7.4053 7.241167 9.150148 
1 1 1   -3  -14    9 o  151.914   2.9486  301.972   11.698  289.451   15.543  318.332   17.766  148.599   4.0051  155.780   4.3670 -7.180588 5.925557 
1 1 1   -3  -14   10 o  146.263   2.9083  279.928   11.109  289.225   15.280  269.504   16.180  148.541   3.9388  143.331   4.3226 5.210098 5.848016 
1 1 1   -3  -14   11 o  161.244   2.9710  340.270   12.511  340.398   16.935  340.117   18.562  161.121   4.0248  160.986   4.4152 0.1348419 5.974381 
1 1 1   -3  -14   12 o   37.120   3.5706   18.220   3.4187   27.322   4.2979   2.5400   5.6411   45.515   3.6464   19.037   7.5732 26.47859 8.405283 
1 1 1   -3  -14   13 o  137.555   2.8007  247.629   10.061  266.361   13.991  227.567   14.479  142.534   3.7586  131.678   4.2104 10.85599 5.644007 
1 1 1   -3  -14   14 o   58.501   2.7322   44.788   4.1742   43.416   5.1354   47.459   7.1660   57.458   3.4382   59.922   4.6148 -2.463486 5.754749 
1 1 1   -3  -14   17 o  118.376   2.6019  183.407   8.0437  171.762   10.248  202.096   12.982  114.457   3.4284  124.061   4.0071 -9.603317 5.273554 
1 1 1   -3  -14   18 f   96.470   2.5237  121.818   6.3581  129.159   8.4265  112.115   9.6883   99.254   3.2509   92.375   4.0161 6.879044 5.166942 
1 1 1   -3  -14   19 o   66.115   2.4553   57.228   4.2393   50.250   5.1595   71.729   7.4374   61.814   3.2071   73.776   3.8738 -11.96132 5.029135 
1 1 1   -3  -14   20 f  112.003   2.5039  164.305   7.3240  156.605   9.4906  175.643   11.516  109.220   3.3273  115.571   3.8156 -6.351097 5.062628 
1 1 1   -3  -14   21 o   48.291   2.5429   30.647   3.1956   30.118   3.9363   31.670   5.4730   47.786   3.1723   48.799   4.3398 -1.013443 5.375657 
1 1 1   -3  -14   22 o   35.868   2.5941   16.966   2.4135   18.032   2.9565   14.837   4.1787   36.908   3.0960   33.067   4.9947 3.841885 5.876380 
1 1 1   -3  -14   23 o   99.093   2.3011  128.838   5.9548  124.691   7.8765  134.371   9.0977   97.295   3.0999  100.896   3.4527 -3.600876 4.640134 
1 1 1   -3  -14   24 o   11.869   3.5928   1.8783   1.2091   1.4609   1.3537   3.5250   2.6888   11.052   3.8368   16.459   5.4084 -5.407725 6.631094 
1 1 1   -3  -14   25 o   89.610   2.1349  105.474   4.9961  118.253   7.1186   93.069   7.0136   94.654   2.8798   83.867   3.2023 10.78750 4.306706 
1 1 1   -3  -13    2 o  132.044   2.8316  227.939   9.7645  223.774   13.728  232.203   13.892  130.753   4.0203  133.195   3.9937 -2.441864 5.666747 
1 1 1   -3  -13    3 o  117.875   2.7139  181.624   8.3541  175.665   11.706  187.809   11.927  115.861   3.8687  119.802   3.8120 -3.941589 5.431227 
1 1 1   -3  -13    4 f  200.659   3.2451  526.563   17.005  528.981   24.188  524.200   23.912  200.962   4.6088  200.055   4.5769 0.9059753 6.495300 
1 1 1   -3  -13    5 o  179.416   3.0591  420.914   14.333  443.720   21.177  401.637   19.471  184.074   4.4054  175.145   4.2568 8.929382 6.126031 
1 1 1   -3  -13    6 o  109.218   3.5704  156.067   10.184  145.499   17.681  161.314   12.457  105.022   6.4782  110.990   4.2979 -5.967369 7.774237 
1 1 1   -3  -13    7 o  108.411   2.7505  153.655   7.7871  153.700   10.549  153.602   11.543  108.370   3.7275  108.312   4.0808 0.5900574E-01 5.526950 
1 1 1   -3  -13    8 o  156.622   4.0976  321.258   16.760  321.258   16.760   0.0000   0.0000  156.622   4.0976  ?   ?  0.000000 4.097599 
1 1 1   -3  -13    9 o   74.521   2.7645   72.619   5.3801   79.282   7.2683   64.544   8.0017   77.826   3.5762   70.041   4.3969 7.785217 5.667574 
1 1 1   -3  -13   10 o  112.310   2.6742  164.949   7.8436  163.494   10.509  166.779   11.786  111.746   3.6010  112.828   3.9999 -1.081703 5.382013 
1 1 1   -3  -13   11 o   61.971   2.7592   50.232   4.4654   51.852   5.6654   47.574   7.2558   62.836   3.4658   60.035   4.6646 2.801350 5.811221 
1 1 1   -3  -13   14 o   72.209   2.5267   68.202   4.7648   66.076   6.0310   71.734   7.7724   71.034   3.2511   73.846   4.0456 -2.812042 5.190034 
1 1 1   -3  -13   15 o  109.024   2.5547  155.499   7.2739  182.163   10.372  129.697   10.203  117.921   3.3682   99.442   3.9289 18.47862 5.175057 
1 1 1   -3  -13   16 o   34.758   5.4871   16.297   4.8154   0.0000   0.0000   16.297   4.8154  ?   ?    34.758   5.4871 0.000000 5.487071 
1 1 1   -3  -13   17 o   74.419   2.4133   72.449   4.6901   65.758   5.8424   84.575   7.8653   70.852   3.1575   80.301   3.7506 -9.448357 4.902744 
1 1 1   -3  -13   18 f  169.433   2.8931  375.917   12.802  424.316   19.066  336.183   17.275  179.764   4.0612  159.993   4.1344 19.77049 5.795435 
1 1 1   -3  -13   19 o   80.133   2.3553   84.022   4.9289   81.246   6.3515   88.224   7.8150   78.739   3.0888   81.993   3.6497 -3.253807 4.781332 
1 1 1   -3  -13   20 o   51.647   3.9707   35.268   5.3145   0.0000   0.0000   35.268   5.3145  ?   ?    51.647   3.9707 0.000000 3.970707 
1 1 1   -3  -13   21 o   12.358   4.0345   1.9337   1.4972   2.2987   1.6751   0.4841   3.3383   13.351   4.2595   13.527   5.6537 -0.1763372 7.078652 
1 1 1   -3  -13   22 o   45.110   2.2473   26.649   2.6475   24.343   3.2904   30.883   4.4585   42.969   2.9501   48.327   3.5577 -5.358040 4.621680 
1 1 1   -3  -13   23 o  127.265   2.3938  212.377   7.9559  231.402   11.495  194.882   11.023  132.586   3.3198  121.629   3.4702 10.95660 4.802453 
1 1 1   -3  -13   24 o   60.240   1.9673   47.558   3.0950   50.121   4.2166   44.563   4.5571   61.756   2.6145   58.094   3.0141 3.662010 3.990003 
1 1 1   -3  -12    1 o  222.711   3.4561  648.454   20.101  663.462   29.124  634.801   27.779  225.128   4.9537  220.225   4.8300 4.902710 6.918713 
1 1 1   -3  -12    2 o   88.585   3.7335  102.609   8.6373   0.0000   0.0000  102.609   8.6373  ?   ?    88.585   3.7335 0.000000 3.733541 
1 1 1   -3  -12    3 o  172.205   3.0483  387.567   13.709  392.350   19.587  382.975   19.193  173.184   4.3307  171.105   4.2953 2.079147 6.099554 
1 1 1   -3  -12    4 o  206.493   3.2783  557.358   17.679  570.869   25.613  545.065   24.431  208.865   4.6958  204.100   4.5836 4.764603 6.562003 
1 1 1   -3  -12    5 o  252.634   3.6968  834.549   24.390  830.997   34.524  838.088   34.461  251.919   5.2477  252.995   5.2158 -1.076813 7.398809 
1 1 1   -3  -12    6 o  207.247   3.8516  561.734   20.846  579.477   25.746  527.957   35.522  210.414   4.6853  200.585   6.7811 9.829361 8.242254 
1 1 1   -3  -12    7 o  172.891   3.0585  390.730   13.809  405.043   19.866  377.347   19.209  175.934   4.3238  169.811   4.3317 6.122208 6.120306 
1 1 1   -3  -12    8 o  154.625   2.9089  312.530   11.746  345.449   17.406  284.998   15.918  162.479   4.1020  147.577   4.1302 14.90161 5.821110 
1 1 1   -3  -12    9 o  203.725   3.2510  542.750   17.296  581.627   25.463  509.445   23.568  210.735   4.6269  197.232   4.5756 13.50293 6.507211 
1 1 1   -3  -12   11 o  186.051   6.3280  455.232   30.746   0.0000   0.0000  455.232   30.746  ?   ?   186.051   6.3280 0.000000 6.327959 
1 1 1   -3  -12   12 o   65.055   2.5228   55.332   4.2860   49.535   5.3765   65.439   7.0990   61.430   3.3642   70.581   3.8661 -9.150536 5.124853 
1 1 1   -3  -12   13 o   70.585   2.5082   65.148   4.6235   68.643   6.0152   60.102   7.2277   72.422   3.1804   67.592   4.1142 4.830521 5.200149 
1 1 1   -3  -12   14 o  299.496   4.1118  1176.01   32.160  1156.28   44.007  1198.63   47.115  296.425   5.6848  301.682   5.9802 -5.256561 8.251021 
1 1 1   -3  -12   15 o  124.417   2.5180  202.458   8.1814  195.634   10.809  211.611   12.519  122.222   3.3864  127.070   3.7725 -4.847702 5.069479 
1 1 1   -3  -12   16 o  124.583   2.5048  203.023   8.1494  187.603   10.498  226.404   12.927  119.675   3.3591  131.416   3.7667 -11.74145 5.046908 
1 1 1   -3  -12   17 o   63.672   2.2793   53.019   3.7900   46.101   4.6834   66.147   6.4513   59.260   3.0365   71.047   3.4770 -11.78654 4.616255 
1 1 1   -3  -12   18 o  173.100   2.8363  392.239   12.821  365.236   16.674  431.300   20.055  166.863   3.8264  181.234   4.2372 -14.37086 5.709239 
1 1 1   -3  -12   19 o  194.486   3.0416  495.433   15.448  573.610   24.080  440.750   20.139  208.911   4.4137  183.179   4.2099 25.73166 6.099452 
1 1 1   -3  -12   20 o   9.3187   3.5855   0.7476   1.2296   1.3309   1.3622  -1.8167   2.8563   10.837   3.8422   10.435   4.7539 0.4024134 6.112422 
1 1 1   -3  -12   21 o   81.914   2.1461   87.789   4.5909   94.724   6.3314   80.100   6.6666   85.023   2.8515   78.142   3.2668 6.880997 4.336216 
1 1 1   -3  -12   22 o  113.690   2.2450  169.203   6.6655  153.248   8.6723  192.234   10.419  108.079   3.0726  121.005   3.2972 -12.92618 4.506878 
1 1 1   -3  -12   23 o  113.246   2.4959  168.095   7.3815  180.678   9.2910  146.559   12.155  117.303   3.0329  105.319   4.4192 11.98347 5.359865 
1 1 1   -3  -11    1 o  199.221   3.2354  518.631   16.833  507.115   23.482  530.804   24.143  196.924   4.5660  201.470   4.5886 -4.545715 6.473299 
1 1 1   -3  -11    2 o  374.451   4.9575  1833.98   48.479  1850.35   69.347  1818.32   67.797  375.790   7.0662  372.541   6.9686 3.248901 9.924352 
1 1 1   -3  -11    3 o  338.878   4.5707  1501.68   40.450  1518.20   57.963  1485.98   56.477  340.486   6.5186  336.868   6.4198 3.617828 9.149072 
1 1 1   -3  -11    4 o  221.336   3.3902  640.197   19.596  645.021   27.955  635.535   27.478  222.077   4.8201  220.442   4.7731 1.635590 6.783499 
1 1 1   -3  -11    5 o  168.663   2.9269  371.680   12.892  385.170   18.766  359.623   17.741  171.642   4.1866  165.856   4.0960 5.785248 5.856975 
1 1 1   -3  -11    6 o  197.393   4.4460  509.528   22.919  509.528   22.919   0.0000   0.0000  197.393   4.4460  ?   ?  0.000000 4.445965 
1 1 1   -3  -11    9 o  383.848   5.0253  1928.79   50.375  1887.55   69.187  1975.32   73.491  379.275   6.9852  387.918   7.2543 -8.643066 10.07064 
1 1 1   -3  -11   10 o  292.923   4.0520  1122.54   30.997  1067.41   41.163  1194.75   47.109  285.405   5.5226  301.860   5.9759 -16.45456 8.137006 
1 1 1   -3  -11   11 o  102.402   2.4939  137.040   6.6694  125.416   8.6312  154.267   10.507   97.928   3.3749  108.593   3.7049 -10.66421 5.011643 
1 1 1   -3  -11   12 o  166.569   2.8590  362.756   12.437  423.455   19.187  318.774   16.332  179.846   4.0851  156.048   4.0077 23.79733 5.722768 
1 1 1   -3  -11   13 o   49.267   2.4902   31.812   3.1935   34.545   4.1125   27.661   5.0685   51.297   3.0842   45.748   4.2926 5.549236 5.285712 
1 1 1   -3  -11   14 o  189.850   2.9924  471.533   14.836  487.914   21.067  455.415   20.897  192.945   4.1809  186.390   4.2932 6.555405 5.992623 
1 1 1   -3  -11   15 o  165.451   2.7697  358.081   11.967  360.877   16.552  355.019   17.323  165.962   3.8191  164.577   4.0304 1.384399 5.552472 
1 1 1   -3  -11   16 o  182.324   2.8965  434.980   13.792  455.569   19.781  415.502   19.239  186.400   4.0635  178.000   4.1388 8.399353 5.800157 
1 1 1   -3  -11   17 o  158.430   2.6695  328.394   11.045  327.375   15.173  329.543   16.108  158.045   3.6763  158.532   3.8907 -0.4871979 5.352783 
1 1 1   -3  -11   18 o   78.660   2.1758   80.906   4.4696   82.953   6.0177   78.387   6.6752   79.607   2.8946   77.356   3.3043 2.251030 4.392843 
1 1 1   -3  -11   19 o  195.856   2.9695  502.269   15.189  492.054   20.775  513.996   22.261  193.610   4.1089  197.828   4.3089 -4.217758 5.953969 
1 1 1   -3  -11   20 o   51.333   2.0312   34.456   2.7230   38.021   3.6914   30.201   4.0330   53.898   2.6225   47.899   3.2432 5.999462 4.170865 
1 1 1   -3  -11   21 o  221.913   3.1745  645.537   18.397  666.964   26.613  625.925   25.461  225.114   4.5268  218.100   4.4701 7.014313 6.361928 
1 1 1   -3  -10    1 o  147.176   4.0091  283.093   15.409  283.093   15.409   0.0000   0.0000  147.176   4.0091  ?   ?  0.000000 4.009073 
1 1 1   -3  -10    2 o  114.640   2.5903  171.671   7.7548  174.115   11.191  169.414   10.756  115.430   3.7124  113.863   3.6172 1.566772 5.183220 
1 1 1   -3  -10    3 o  502.208   6.3607  3300.72   83.423  3393.57  122.029  3219.25  114.305  508.603   9.1873  495.455   8.8342 13.14780 12.74556 
1 1 1   -3  -10    4 o  110.914   2.5214  160.691   7.3034  161.503   10.456  159.917   10.205  111.173   3.6015  110.628   3.5324 0.5453949 5.044700 
1 1 1   -3  -10    7 o  324.889   5.0720  1380.47   43.034  1341.29   50.709  1481.33   81.356  320.135   6.0653  335.921   9.2738 -15.78574 11.08113 
1 1 1   -3  -10    8 o  218.624   3.3236  624.565   18.976  682.511   28.777  579.985   25.241  228.448   4.8235  210.607   4.5892 17.84109 6.657850 
1 1 1   -3  -10    9 o  219.293   3.3128  628.439   18.972  675.304   28.374  590.543   25.514  227.224   4.7815  212.499   4.5976 14.72453 6.633294 
1 1 1   -3  -10   10 o  195.358   3.0651  498.737   15.638  509.656   22.180  487.945   22.051  197.410   4.3023  193.154   4.3714 4.255478 6.133439 
1 1 1   -3  -10   11 o  357.983   4.7158  1677.13   44.087  1812.04   67.318  1575.81   58.338  371.618   6.9365  346.665   6.4439 24.95370 9.467766 
1 1 1   -3  -10   12 o  174.651   2.8414  398.691   12.960  383.177   17.341  418.320   19.505  171.147   3.8797  178.797   4.1773 -7.649963 5.701080 
1 1 1   -3  -10   13 o  172.627   2.7996  389.569   12.621  364.151   16.539  425.007   19.529  166.820   3.7964  180.184   4.1502 -13.36400 5.624703 
1 1 1   -3  -10   14 f   38.545   2.4399   19.498   2.4434   20.460   3.0541   17.787   4.0726   39.440   2.9873   36.591   4.3469 2.848537 5.274434 
1 1 1   -3  -10   15 o  252.115   3.5399  832.132   23.307  820.421   32.103  845.184   33.891  250.033   4.9165  253.726   5.1148 -3.693176 7.094561 
1 1 1   -3  -10   16 o  123.630   2.3643  199.837   7.6335  192.495   10.233  209.050   11.462  121.269   3.2311  126.353   3.4737 -5.083427 4.744142 
1 1 1   -3  -10   17 o  134.121   2.4381  235.238   8.5397  266.906   12.772  209.635   11.484  142.760   3.4258  126.514   3.4759 16.24545 4.880361 
1 1 1   -3  -10   18 o  132.944   2.3815  231.144   8.2681  233.008   11.496  229.146   11.900  133.383   3.3003  132.255   3.4455 1.128113 4.771095 
1 1 1   -3  -10   19 o  100.883   2.1174  133.069   5.5783  153.790   8.2772  115.825   7.5506  108.388   2.9242   94.051   3.0742 14.33764 4.242819 
1 1 1   -3  -10   20 o   98.146   4.0886  126.448   10.480   0.0000   0.0000  126.448   10.480  ?   ?    98.146   4.0886 0.000000 4.088607 
1 1 1   -3   -9    1 o  509.314   6.4415  3394.08   85.677  3473.89  124.618  3322.54  117.986  514.705   9.2710  503.435   8.9741 11.27023 12.90296 
1 1 1   -3   -9    2 o  159.099   2.8217  330.650   11.724  331.832   16.674  329.494   16.488  159.352   4.0066  158.790   3.9760 0.5614166 5.644620 
1 1 1   -3   -9    4 o  146.924   3.8160  282.072   14.642  282.072   14.642   0.0000   0.0000  146.924   3.8160  ?   ?  0.000000 3.815960 
1 1 1   -3   -9    5 o  210.794   3.1961  580.498   17.595  613.092   26.154  553.553   23.780  216.571   4.6243  205.796   4.4246 10.77524 6.400146 
1 1 1   -3   -9    6 o  315.258   4.2624  1298.97   35.093  1318.35   50.307  1280.60   48.977  317.450   6.0682  312.880   5.9940 4.570007 8.529455 
1 1 1   -3   -9    7 o  398.352   5.1400  2074.94   53.472  2090.85   76.315  2059.59   74.945  399.592   7.3131  396.605   7.2358 2.986969 10.28778 
1 1 1   -3   -9    8 o  233.661   4.8392  713.841   29.529   0.0000   0.0000  713.841   29.529  ?   ?   233.661   4.8392 0.000000 4.839219 
1 1 1   -3   -9    9 o  179.501   2.9244  420.941   13.709  475.457   21.140  381.380   18.009  190.717   4.2445  170.819   4.0370 19.89848 5.857728 
1 1 1   -3   -9   10 o  157.409   2.6923  323.693   11.068  336.439   15.888  311.679   15.426  160.440   3.7919  154.423   3.8251 6.017914 5.386126 
1 1 1   -3   -9   12 o  272.093   3.7348  967.980   26.539  999.398   38.470  939.451   36.658  276.287   5.3318  267.884   5.2400 8.402191 7.475659 
1 1 1   -3   -9   13 o   60.497   2.1357   47.816   3.3742   41.664   4.3084   57.575   5.4266   56.382   2.9362   66.365   3.1311 -9.982822 4.292424 
1 1 1   -3   -9   14 o   62.260   2.7648   50.671   4.4953   50.671   4.4953   0.0000   0.0000   62.260   2.7648  ?   ?  0.000000 2.764760 
1 1 1   -3   -9   15 o  306.326   4.0836  1228.90   32.668  1280.25   48.017  1184.66   44.573  312.161   5.8901  300.345   5.6827 11.81583 8.184555 
1 1 1   -3   -9   16 o  153.355   2.5343  307.501   10.149  289.940   13.545  329.984   15.327  148.822   3.4852  158.741   3.6971 -9.919281 5.080822 
1 1 1   -3   -9   17 o  161.809   2.6004  342.421   10.988  390.749   16.970  307.528   14.420  172.701   3.7626  153.232   3.6034 19.46965 5.209769 
1 1 1   -3   -9   18 o   77.900   2.1772   79.336   4.4292   84.250   5.4762   70.041   7.5316   80.255   2.6129   72.984   3.9664 7.270561 4.749708 
1 1 1   -3   -8    2 o  176.709   2.9119  407.919   13.438  400.836   18.827  415.273   19.186  175.129   4.1166  178.255   4.1214 -3.125793 5.825121 
1 1 1   -3   -8    3 f   98.468   2.3852  126.643   6.1335  124.498   8.7006  128.762   8.6477   97.616   3.4130   99.274   3.3356 -1.658630 4.772283 
1 1 1   -3   -8    4 o   30.739   2.8193   12.447   2.2380   11.944   3.2042   12.927   3.1272   29.937   4.2151   31.206   3.9240 -1.269262 5.758904 
1 1 1   -3   -8    5 o  196.252   3.0278  503.137   15.518  513.519   22.408  493.570   21.511  198.220   4.3288  194.335   4.2385 3.884674 6.058344 
1 1 1   -3   -8    6 o  313.715   4.2026  1286.18   34.431  1292.60   49.042  1279.93   48.350  314.362   5.9737  312.823   5.9185 1.539063 8.409094 
1 1 1   -3   -8    7 o  285.701   3.8982  1066.61   29.085  1041.92   40.165  1093.83   42.174  282.277   5.4485  289.214   5.5838 -6.936493 7.801533 
1 1 1   -3   -8    8 o  104.238   3.2308  141.951   8.7950  141.951   8.7950   0.0000   0.0000  104.238   3.2308  ?   ?  0.000000 3.230834 
1 1 1   -3   -8    9 o   70.972   2.2161   65.789   4.1074   65.656   5.6864   65.935   5.9394   70.892   3.0714   71.041   3.2014 -0.1489258 4.436540 
1 1 1   -3   -8   10 o  109.501   2.3122  156.614   6.6120  133.781   8.4495  192.682   10.620  101.190   3.1974  121.437   3.3487 -20.24658 4.630008 
1 1 1   -3   -8   12 o  272.978   3.7200  974.015   26.519  1000.56   38.283  949.522   36.771  276.527   5.3012  269.390   5.2267 7.137543 7.444542 
1 1 1   -3   -8   13 o  269.714   3.6810  951.082   25.928  895.957   34.167  1025.93   39.813  261.642   5.0004  279.917   5.4462 -18.27499 7.393605 
1 1 1   -3   -8   14 o   97.564   2.1191  124.358   5.3992  126.409   7.4984  122.150   7.7808   98.342   2.9197   96.665   3.0822 1.676750 4.245533 
1 1 1   -3   -8   15 o  147.548   2.4438  284.525   9.4164  282.543   13.111  286.638   13.533  146.971   3.4159  148.025   3.5007 -1.054718 4.891156 
1 1 1   -3   -8   16 o  111.928   2.4509  163.767   7.1641  190.389   9.4436  127.674   10.996  120.650   2.9972   98.715   4.2653 21.93449 5.213031 
1 1 1   -3   -7    1 o  187.241   3.0002  458.097   14.671  461.744   20.913  454.563   20.586  187.921   4.2613  186.456   4.2276 1.464905 6.002642 
1 1 1   -3   -7    2 o  191.182   4.2726  477.922   21.332   0.0000   0.0000  477.922   21.332  ?   ?   191.182   4.2726 0.000000 4.272637 
1 1 1   -3   -7    3 o   41.485   2.4040   22.558   2.5933   22.184   3.7248   22.909   3.6127   41.049   3.5082   41.736   3.3426 -0.6863289 4.845718 
1 1 1   -3   -7    4 o  343.901   4.5308  1546.48   40.691  1541.72   57.418  1551.28   57.675  343.130   6.4076  344.190   6.4164 -1.060059 9.067967 
1 1 1   -3   -7    5 o  206.396   3.1054  556.579   16.738  542.923   23.171  571.482   24.205  203.789   4.3538  209.076   4.4332 -5.286560 6.213593 
1 1 1   -3   -7    6 f   62.857   2.1086   51.604   3.4614   52.449   4.9557   50.799   4.8366   63.362   2.9949   62.358   2.9700 1.004288 4.217894 
1 1 1   -3   -7    7 o  148.213   2.5423  286.931   9.8403  291.263   14.101  282.820   13.739  149.303   3.6165  147.124   3.5757 2.178833 5.085768 
1 1 1   -3   -7    8 o  120.928   3.2917  191.047   10.395  191.047   10.395   0.0000   0.0000  120.928   3.2917  ?   ?  0.000000 3.291703 
1 1 1   -3   -7    9 o  231.179   4.6571  698.577   28.116   0.0000   0.0000  698.577   28.116  ?   ?   231.179   4.6571 0.000000 4.657062 
1 1 1   -3   -7   10 o   91.674   2.1337  109.764   5.1082   90.443   6.5253  140.346   8.2094   83.206   3.0030  103.649   3.0329 -20.44305 4.268016 
1 1 1   -3   -7   11 o  314.813   5.8621  1296.58   48.194  1296.58   48.194   0.0000   0.0000  314.813   5.8621  ?   ?  0.000000 5.862066 
1 1 1   -3   -7   12 o  176.252   3.8152  406.008   17.561  406.008   17.561   0.0000   0.0000  176.252   3.8152  ?   ?  0.000000 3.815236 
1 1 1   -3   -7   13 f   98.725   2.0611  127.310   5.3141  115.647   7.0775  142.384   8.0460   94.080   2.8806  104.389   2.9514 -10.30913 4.124170 
1 1 1   -3   -7   27 o   53.583   2.3714   37.704   3.3183   33.099   4.0215   47.528   5.8740   50.012   3.0942   59.785   3.7818 -9.772617 4.886313 
1 1 1   -3   -7   28 o   55.857   2.0716   40.961   3.0219   40.080   4.4444   41.718   4.1212   54.984   3.1079   56.245   2.8057 -1.260635 4.187001 
1 1 1   -3   -7   29 o   33.459   2.4037   14.829   2.0863   13.104   3.1344   16.200   2.7956   31.057   3.9542   34.819   3.1070 -3.762270 5.028838 
1 1 1   -3   -7   30 o   41.602   2.1813   22.875   2.3617   20.795   3.2740   25.132   3.4099   39.380   3.2115   43.375   3.0293 -3.995075 4.414814 
1 1 1   -3   -6    1 o  166.515   2.7941  362.345   12.150  356.875   17.060  367.978   17.309  165.186   3.9546  167.736   3.9515 -2.550140 5.590415 
1 1 1   -3   -6    2 f  267.395   3.7278  934.968   26.032  948.004   37.427  922.751   36.231  269.051   5.3267  265.457   5.2262 3.593109 7.462391 
1 1 1   -3   -6    3 o   89.856   2.2329  105.482   5.2397  110.252   7.6196  101.203   7.2170   91.841   3.1769   87.993   3.1406 3.848785 4.467223 
1 1 1   -3   -6    4 f   91.997   2.2086  110.563   5.3062  104.087   7.3658  117.551   7.6506   89.239   3.1606   94.838   3.0890 -5.598343 4.419430 
1 1 1   -3   -6    5 o  327.831   4.3281  1405.67   37.055  1438.23   53.819  1376.32   51.093  331.316   6.2202  324.138   6.0358 7.177948 8.667274 
1 1 1   -3   -6    6 o  295.000   3.9576  1137.67   30.489  1128.52   42.786  1147.11   43.459  293.641   5.5794  296.044   5.6212 -2.403290 7.920088 
1 1 1   -3   -6    7 o  496.531   6.2145  3227.00   80.583  3222.70  113.769  3231.33  114.156  495.607   8.7900  496.265   8.8083 -0.6583862 12.44388 
1 1 1   -3   -6    8 o  339.896   4.4282  1510.08   39.307  1481.52   54.443  1541.18   56.808  336.501   6.1953  343.194   6.3383 -6.692657 8.863192 
1 1 1   -3   -6    9 o  296.290   5.5752  1147.98   43.139  1147.98   43.139   0.0000   0.0000  296.290   5.5752  ?   ?  0.000000 5.575202 
1 1 1   -3   -6   10 o   92.223   2.0438  111.079   4.9224   96.026   6.4820  131.585   7.5655   85.739   2.8949  100.366   2.8864 -14.62711 4.088037 
1 1 1   -3   -6   11 o  142.215   2.4103  264.171   8.9518  222.829   11.076  342.027   15.200  130.598   3.2476  161.791   3.5975 -31.19276 4.846545 
1 1 1   -3   -6   22 o  140.461   2.7974  258.274   10.261  242.534   12.062  299.512   19.523  136.031   3.3953  150.849   4.9558 -14.81769 6.007381 
1 1 1   -3   -6   23 o   89.267   2.1356  104.230   4.9785  128.545   7.8616   87.950   6.4328   99.046   3.0393   81.930   3.0065 17.11600 4.275121 
1 1 1   -3   -6   24 o  157.450   2.6324  324.698   10.824  302.951   14.702  350.435   15.994  151.857   3.7072  163.314   3.7501 -11.45645 5.273164 
1 1 1   -3   -6   25 o   28.075   3.1981   10.482   2.3030   2.3234   3.6051   16.107   2.9934   15.989   6.1425   34.859   3.3286 -18.87078 6.986415 
1 1 1   -3   -6   26 o   63.794   2.3299   53.354   3.8816   68.642   6.2930   43.965   4.9314   72.208   3.3372   57.705   3.2860 14.50304 4.683419 
1 1 1   -3   -6   27 o   49.107   2.5079   31.762   3.2054   29.026   4.9334   33.762   4.2168   46.596   4.0957   50.495   3.2144 -3.898945 5.206494 
1 1 1   -3   -6   28 o   57.649   2.3656   43.693   3.5614   39.803   5.3451   46.799   4.7760   54.614   3.7707   59.443   3.0872 -4.828983 4.873346 
1 1 1   -3   -6   29 o   62.273   2.3516   51.080   3.8244   46.312   5.5396   55.422   5.2862   58.841   3.6226   64.648   3.1311 -5.807510 4.788215 
1 1 1   -3   -6   30 o   56.987   2.3147   42.850   3.4448   31.495   4.6764   56.321   5.0937   48.324   3.7345   65.106   2.9959 -16.78141 4.787678 
1 1 1   -3   -5    1 o  121.955   2.4333  194.326   7.7499  203.898   11.352  185.971   10.606  124.883   3.4808  119.270   3.4050 5.612885 4.869297 
1 1 1   -3   -5    2 o  185.104   2.9004  447.785   14.021  451.399   20.056  444.330   19.609  185.767   4.1340  184.311   4.0739 1.455566 5.804003 
1 1 1   -3   -5    3 o  200.161   3.0205  523.642   15.789  535.281   22.861  513.026   21.833  202.271   4.3277  198.031   4.2217 4.239975 6.045814 
1 1 1   -3   -5    4 o  225.696   3.2510  665.900   19.162  645.913   26.402  688.145   27.854  222.161   4.5507  229.298   4.6515 -7.136383 6.507349 
1 1 1   -3   -5    7 o  311.029   4.1032  1264.92   33.329  1280.87   47.831  1249.87   46.467  312.762   5.8560  308.967   5.7589 3.794464 8.213267 
1 1 1   -3   -5    8 o  319.328   4.1832  1332.98   34.885  1317.05   48.763  1349.69   49.926  317.239   5.8859  321.138   5.9531 -3.899170 8.371549 
1 1 1   -3   -5    9 o  262.580   3.5554  900.888   24.381  904.297   34.629  897.537   34.332  262.989   5.0420  262.006   5.0176 0.9830933 7.113191 
1 1 1   -3   -5   10 o  211.203   6.0270  583.453   33.242   0.0000   0.0000  583.453   33.242  ?   ?   211.203   6.0270 0.000000 6.026963 
1 1 1   -3   -5   18 f   76.122   2.2031   75.741   4.3796   86.636   5.6432   59.240   6.9450   81.394   2.6548   67.125   3.9796 14.26821 4.783832 
1 1 1   -3   -5   19 o   35.610   2.0934   16.633   1.9383   20.217   2.9300   13.844   2.5846   39.204   2.8821   32.376   3.0945 6.827129 4.228723 
1 1 1   -3   -5   20 o   74.676   2.0366   72.898   3.9718   81.496   5.9244   65.879   5.3528   78.913   2.8747   70.949   2.8890 7.963753 4.075570 
1 1 1   -3   -5   21 f   96.405   2.1927  121.529   5.5204  116.802   7.7878  126.303   7.8263   94.440   3.1577   98.215   3.0513 -3.775246 4.391048 
1 1 1   -3   -5   22 o  251.111   3.5323  826.673   23.164  786.797   31.252  875.293   34.508  244.531   4.8938  257.821   5.1252 -13.29031 7.086387 
1 1 1   -3   -5   23 o  116.091   2.4057  176.355   7.2936  155.783   9.8195  201.672   10.893  108.988   3.4500  124.019   3.3634 -15.03103 4.818172 
1 1 1   -3   -5   24 o  236.138   3.4254  731.838   21.124  755.319   30.965  711.397   28.890  239.230   4.9563  232.264   4.7630 6.965454 6.873898 
1 1 1   -3   -5   25 o  137.115   2.6081  246.384   9.3392  232.852   12.975  260.934   13.453  133.043   3.7343  140.859   3.6573 -7.815750 5.226936 
1 1 1   -3   -5   26 o   26.098   3.8057   9.1678   2.5175   8.2213   3.9394   9.8213   3.2731   24.303   6.1899   26.807   4.8540 -2.504200 7.866143 
1 1 1   -3   -5   27 o   49.648   2.7119   32.509   3.5029   26.695   5.1522   37.506   4.7768   44.573   4.4871   53.181   3.4582 -8.607208 5.665131 
1 1 1   -3   -5   28 o   78.080   2.5036   80.205   5.1051   73.112   7.4552   86.467   7.0050   74.069   3.8676   80.842   3.3180 -6.772957 5.095842 
1 1 1   -3   -5   29 o   57.971   2.6124   44.348   3.9549   37.114   5.6946   51.089   5.4969   52.445   4.1928   61.902   3.4136 -9.456017 5.406668 
1 1 1   -3   -5   30 o   89.084   3.3718  105.916   7.8443   0.0000   0.0000  105.916   7.8443  ?   ?    89.084   3.3718 0.000000 3.371799 
1 1 1   -3   -4    1 o  339.157   4.4732  1504.31   39.620  1485.20   55.191  1524.62   56.912  336.744   6.2759  341.165   6.3877 -4.421417 8.954824 
1 1 1   -3   -4    2 o  327.013   4.3280  1398.40   36.961  1364.60   50.938  1435.97   53.714  322.813   6.0422  331.120   6.2116 -8.306946 8.665585 
1 1 1   -3   -4    3 o   94.364   2.1647  116.317   5.3345  111.158   7.4374  121.783   7.6557   92.229   3.0879   96.537   3.0367 -4.308311 4.330852 
1 1 1   -3   -4    4 o  299.831   4.0054  1175.61   31.363  1186.97   44.826  1164.72   43.896  301.047   5.7017  298.222   5.6362 2.825195 8.017240 
1 1 1   -3   -4    5 o   23.888   2.3068   7.5248   1.4212   9.5227   2.1363   5.9386   1.9035   26.812   3.1086   21.018   3.5972 5.794506 4.754273 
1 1 1   -3   -4    6 o  211.434   3.0534  584.315   16.860  600.079   24.492  570.118   23.243  214.154   4.3794  208.750   4.2635 5.403458 6.112005 
1 1 1   -3   -4    7 f   27.100   1.9954   9.6457   1.4023   8.6023   2.0280   10.602   1.9411   25.465   3.1144   28.360   2.6517 -2.895029 4.090295 
1 1 1   -3   -4    8 o  106.191   2.0804  147.294   5.7693  150.768   8.2847  144.023   8.0390  107.417   2.9533  104.987   2.9320 2.429863 4.161593 
1 1 1   -3   -4   15 f  214.584   3.5514  601.951   19.902  568.793   23.045  699.249   39.475  208.539   4.2314  230.956   6.5448 -22.41734 7.793581 
1 1 1   -3   -4   16 o  185.235   2.7996  448.471   13.543  406.263   17.573  510.191   21.251  176.228   3.8184  197.458   4.1211 -21.22914 5.618151 
1 1 1   -3   -4   17 o  146.158   2.4594  279.219   9.3876  295.537   13.882  265.470   12.743  150.288   3.5371  142.447   3.4255 7.840820 4.923879 
1 1 1   -3   -4   18 o   91.429   2.1254  109.256   5.0749  100.610   6.9945  118.866   7.3744   87.694   3.0542   95.324   2.9623 -7.629959 4.254807 
1 1 1   -3   -4   19 o  138.134   2.4615  249.512   8.8798  253.249   12.718  245.958   12.404  139.062   3.5019  137.050   3.4656 2.012451 4.926890 
1 1 1   -3   -4   20 o   61.971   2.1632   50.210   3.5008   56.102   5.1917   45.297   4.7408   65.466   3.0367   58.741   3.1014 6.725533 4.340526 
1 1 1   -3   -4   21 o   86.801   2.2530   98.529   5.1071   96.559   7.3190  100.398   7.1297   85.859   3.2642   87.561   3.1179 -1.702217 4.514016 
1 1 1   -3   -4   22 o  192.946   3.0123  487.525   15.178  464.683   20.728  513.933   22.287  188.110   4.2194  197.802   4.3145 -9.691910 6.034810 
1 1 1   -3   -4   23 o  134.501   2.5904  236.798   9.0988  233.937   12.876  239.651   12.859  133.518   3.6927  135.148   3.6435 -1.629410 5.187602 
1 1 1   -3   -4   24 o   71.112   2.4756   66.208   4.5975   72.310   6.9177   61.380   6.1530   74.211   3.5694   68.298   3.4611 5.913216 4.971899 
1 1 1   -3   -4   25 o   28.808   3.8177   11.107   2.8014   16.148   4.4901   7.8936   3.5847   34.567   5.1297   23.906   5.8008 10.66036 7.743555 
1 1 1   -3   -4   26 o   72.456   2.6112   68.880   4.9408   62.375   7.2138   74.627   6.7811   68.606   4.0442   75.284   3.4490 -6.678467 5.315219 
1 1 1   -3   -4   27 o   61.814   2.6972   50.241   4.3540   58.803   6.8115   44.325   5.6617   66.502   3.9396   57.751   3.7748 8.750553 5.456135 
1 1 1   -3   -4   28 o  123.380   2.7191  200.537   8.7613  223.656   13.559  183.966   11.480  129.633   4.0052  117.715   3.7343 11.91838 5.475953 
1 1 1   -3   -4   29 o   41.751   3.1674   23.243   3.4278   21.631   5.1948   24.486   4.5620   39.604   5.1441   42.548   4.1588 -2.944118 6.614949 
1 1 1   -3   -4   30 o   15.608   4.7353   3.3573   2.0987   1.8076   3.0327   4.7816   2.9073   14.188   5.5815   18.441   5.5686 -4.253859 7.884328 
1 1 1   -3   -3    1 o  389.778   5.0188  1986.90   51.087  1999.48   72.778  1974.68   71.728  390.700   7.1329  388.279   7.0738 2.420654 10.04569 
1 1 1   -3   -3    2 f  311.143   4.1403  1265.47   33.643  1284.32   48.347  1247.79   46.844  313.275   5.9095  308.799   5.8088 4.476379 8.286393 
1 1 1   -3   -3    3 o  315.679   4.1794  1302.76   34.456  1294.08   48.382  1311.69   49.080  314.445   5.8918  316.571   5.9366 -2.126526 8.364021 
1 1 1   -3   -3    4 o  107.727   3.1001  151.644   8.7215  151.644   8.7215   0.0000   0.0000  107.727   3.1001  ?   ?  0.000000 3.100083 
1 1 1   -3   -3    5 o   70.213   1.9629   64.394   3.5993   65.881   5.1250   62.946   5.0560   71.007   2.7637   69.407   2.7894 1.600014 3.926700 
1 1 1   -3   -3    6 o   80.582   1.9665   84.824   4.1383   80.487   5.7405   89.516   5.9712   78.479   2.8009   82.765   2.7626 -4.286026 3.934097 
1 1 1   -3   -3    7 o   91.464   1.9944  109.282   4.7639  116.560   6.9088  102.684   6.5778   94.441   2.8012   88.641   2.8415 5.800529 3.990117 
1 1 1   -3   -3    8 o  224.025   3.6200  656.108   21.178  648.581   25.646  672.246   37.552  222.672   4.4103  226.483   6.3490 -3.811401 7.730475 
1 1 1   -3   -3    9 o  271.871   5.1973  966.914   36.901  1015.33   54.905  927.031   49.835  278.310   7.5542  265.984   7.1743 12.32611 10.41812 
1 1 1   -3   -3   11 o  118.404   4.2833  183.219   13.245   0.0000   0.0000  183.219   13.245  ?   ?   118.404   4.2833 0.000000 4.283345 
1 1 1   -3   -3   12 o  291.796   4.4744  1112.90   34.097  1118.94   42.039  1101.30   58.289  292.510   5.5033  289.987   7.6969 2.523590 9.461944 
1 1 1   -3   -3   13 o  285.591   3.8409  1065.89   28.647  969.854   36.366  1222.93   46.502  272.335   5.1133  305.742   5.8240 -33.40759 7.750180 
1 1 1   -3   -3   14 o  702.438   8.6423  6475.25  158.537  6494.94  225.089  6455.86  223.333  701.720   12.283  699.640   12.223 2.080261 17.32836 
1 1 1   -3   -3   15 o  248.645   3.4429  808.119   22.357  804.749   31.506  811.535   31.729  247.999   4.8647  249.040   4.8785 -1.041962 6.889492 
1 1 1   -3   -3   16 o  226.350   3.2513  669.854   19.219  765.489   30.734  608.445   24.628  241.778   4.8675  215.615   4.3738 26.16389 6.543907 
1 1 1   -3   -3   17 o  109.173   2.2596  155.757   6.4423  174.400   9.6900  140.989   8.6245  115.473   3.2133  103.827   3.1807 11.64671 4.521307 
1 1 1   -3   -3   18 o   70.994   2.1544   65.875   3.9944   68.277   5.7318   63.607   5.5695   72.243   3.0381   69.728   3.0586 2.514786 4.311022 
1 1 1   -3   -3   19 o   38.136   2.4764   19.098   2.4529   20.904   3.6125   17.552   3.3413   39.799   3.5117   36.437   3.5567 3.362125 4.998188 
1 1 1   -3   -3   20 o  155.109   2.6731  314.757   10.828  314.114   15.368  315.391   15.259  154.799   3.8014  155.119   3.7667 -0.3197174 5.351479 
1 1 1   -3   -3   21 o   67.461   2.3302   59.520   4.1053   75.739   6.4275   48.344   5.3354   76.043   3.2366   60.651   3.3819 15.39162 4.681126 
1 1 1   -3   -3   22 o  163.752   2.8184  351.031   12.053  370.393   17.875  334.890   16.321  167.974   4.0749  159.754   3.9120 8.219742 5.648758 
1 1 1   -3   -3   23 o   77.055   2.5046   77.707   5.0400   98.262   7.8986   63.591   6.5457   86.555   3.4943   69.526   3.6176 17.02866 5.029623 
1 1 1   -3   -3   24 o  132.534   2.6994  230.092   9.3429  217.668   13.032  243.231   13.402  128.689   3.8777  136.060   3.7717 -7.370773 5.409408 
1 1 1   -3   -3   25 o  131.017   2.7444  225.045   9.3902  205.745   12.901  246.791   13.694  125.004   3.9519  136.942   3.8292 -11.93739 5.502702 
1 1 1   -3   -3   26 o   21.977   5.1053   6.6740   2.8741   1.5848   4.5864   9.9650   3.6882   16.558   6.7429   26.883   5.4402 -10.32487 8.663861 
1 1 1   -3   -3   27 o   79.530   2.7153   83.182   5.6396   86.915   8.4748   80.216   7.5553   80.956   4.0085   77.858   3.7158 3.098412 5.465858 
1 1 1   -3   -3   28 o  114.998   2.7884  174.318   8.3740  164.016   11.954  184.247   11.735  110.931   4.1262  117.747   3.8162 -6.815758 5.620402 
1 1 1   -3   -3   31 o   28.499   3.5090   11.066   2.5565   8.8390   3.7407   13.018   3.5019   24.563   5.9044   30.554   4.5256 -5.990330 7.439294 
1 1 1   -3   -2    1 o  372.475   4.8205  1813.91   46.890  1844.35   67.557  1785.60   65.135  375.338   6.8922  369.331   6.7531 6.007568 9.649172 
1 1 1   -3   -2    2 o  435.688   5.5260  2482.91   62.875  2467.41   88.252  2498.89   89.601  433.959   7.7872  436.705   7.8566 -2.745514 11.06193 
1 1 1   -3   -2    3 o  189.979   2.8841  471.510   14.309  487.102   20.833  457.585   19.688  193.045   4.1323  187.109   4.0292 5.935791 5.771538 
1 1 1   -3   -2    4 o  361.192   4.6675  1705.92   44.027  1698.00   61.911  1714.03   62.622  360.099   6.5834  361.787   6.6279 -1.688629 9.341889 
1 1 1   -3   -2    5 o  228.034   3.2247  679.533   19.204  655.854   26.220  706.935   28.205  223.942   4.4833  232.486   4.6456 -8.544128 6.456121 
1 1 1   -3   -2    6 o  205.340   2.9840  551.043   16.002  551.559   22.638  550.528   22.622  205.348   4.2213  205.156   4.2223 0.1920624 5.970498 
1 1 1   -3   -2    7 o   67.895   1.8849   60.215   3.3421   54.638   4.5796   66.569   4.8883   64.661   2.7120   71.374   2.6225 -6.713112 3.772606 
1 1 1   -3   -2    8 o  170.813   3.7198  381.498   16.593  381.498   16.593   0.0000   0.0000  170.813   3.7198  ?   ?  0.000000 3.719779 
1 1 1   -3   -2    9 o  147.709   2.4433  285.018   9.4250  248.580   12.067  342.024   15.093  137.918   3.3503  161.768   3.5727 -23.84964 4.897814 
1 1 1   -3   -2   10 f  214.092   3.0573  598.805   17.094  636.362   25.688  568.961   22.899  220.640   4.4582  208.641   4.2027 11.99898 6.126799 
1 1 1   -3   -2   11 o  213.614   4.3152  596.359   24.073   0.0000   0.0000  596.359   24.073  ?   ?   213.614   4.3152 0.000000 4.315166 
1 1 1   -3   -2   12 o  127.986   2.3032  213.946   7.6981  218.674   11.153  209.643   10.639  129.375   3.3010  126.677   3.2159 2.697929 4.608528 
1 1 1   -3   -2   13 o   33.434   3.1029   14.730   2.6784   0.0000   0.0000   14.730   2.6784  ?   ?    33.434   3.1029 0.000000 3.102912 
1 1 1   -3   -2   15 o  496.819   6.2312  3233.84   80.847  3328.58  118.379  3151.02  110.679  503.127   9.0096  489.655   8.6553 13.47174 12.49345 
1 1 1   -3   -2   16 o  111.313   2.3078  161.894   6.7088  171.825   9.8405  153.270   9.1703  114.638   3.2870  108.273   3.2432 6.364830 4.617588 
1 1 1   -3   -2   17 o  154.124   2.6281  310.520   10.578  327.439   15.539  295.908   14.441  158.176   3.7618  150.375   3.6772 7.801086 5.260505 
1 1 1   -3   -2   18 o  162.822   2.7194  346.698   11.563  358.042   16.760  336.392   15.974  165.334   3.8816  160.266   3.8167 5.068390 5.443699 
1 1 1   -3   -2   19 o   44.414   2.5158   25.879   2.9061   35.679   4.4927   18.829   3.8106   52.099   3.3193   37.702   3.9279 14.39726 5.142609 
1 1 1   -3   -2   20 o  143.607   2.6377  269.796   9.8921  299.734   15.054  247.046   13.123  151.210   3.8123  137.299   3.6599 13.91057 5.284741 
1 1 1   -3   -2   21 o   56.224   2.4940   41.354   3.6619   47.631   5.5026   36.365   4.9060   60.184   3.5163   52.550   3.5965 7.634190 5.029894 
1 1 1   -3   -2   22 o  157.921   2.8166  326.487   11.616  323.432   16.491  329.497   16.365  156.971   4.0228  158.450   3.9548 -1.478821 5.641229 
1 1 1   -3   -2   23 o   76.799   2.6064   77.210   5.2274   72.277   7.4727   81.937   7.3152   74.093   3.8754   79.031   3.5443 -4.937897 5.251777 
1 1 1   -3   -2   24 o   37.947   3.3462   19.041   3.2822   27.083   5.4289   14.409   4.1205   45.088   4.6787   32.677   4.9865 12.41143 6.837799 
1 1 1   -3   -2   25 o   93.082   2.6905  113.582   6.5403  101.782   9.1437  125.943   9.3589   87.908   3.9829   97.851   3.6624 -9.943787 5.410777 
1 1 1   -3   -2   28 o   68.998   2.8901   62.816   5.2077   65.749   8.0872   60.739   6.8068   69.963   4.4493   67.462   3.8799 2.501648 5.903413 
1 1 1   -3   -2   29 o   63.346   4.5310   54.412   7.4461   54.412   7.4461   0.0000   0.0000   63.346   4.5310  ?   ?  0.000000 4.530957 
1 1 1   -3   -2   30 o   20.774   4.6662   6.0996   2.4697   6.1278   3.7887   6.0788   3.2567   20.685   6.3790   20.563   5.8085 0.1223488 8.627279 
1 1 1   -3   -2   31 o   26.320   3.9078   9.5658   2.6045   12.504   4.0068   7.4158   3.4274   29.526   5.3952   22.496   5.7975 7.029655 7.919572 
1 1 1   -3   -1    1 o  426.522   5.4274  2379.16   60.454  2346.59   84.076  2414.02   86.989  423.276   7.6060  429.288   7.7593 -6.011993 10.86541 
1 1 1   -3   -1    2 o  198.544   2.9789  514.971   15.446  528.341   22.358  502.763   21.363  201.055   4.2581  196.132   4.1708 4.923187 5.960481 
1 1 1   -3   -1    3 o  445.517   5.6308  2596.38   65.513  2570.87   91.548  2623.15   93.791  442.939   7.9143  447.397   8.0274 -4.458221 11.27273 
1 1 1   -3   -1    4 o   97.280   2.1243  123.605   5.3967  126.159   7.6918  121.129   7.5736   98.266   2.9973   96.288   3.0119 1.978943 4.249146 
1 1 1   -3   -1    5 o  287.595   3.8531  1081.17   28.939  1074.71   40.646  1087.81   41.212  286.583   5.4309  288.319   5.4734 -1.736694 7.710578 
1 1 1   -3   -1    6 o  126.164   2.2875  207.943   7.5370  209.637   10.694  206.270   10.624  126.647   3.2334  125.626   3.2383 1.021248 4.576192 
1 1 1   -3   -1    7 o  211.029   3.0417  582.076   16.763  580.879   23.661  583.283   23.753  210.707   4.2999  211.142   4.3077 -0.4348602 6.086495 
1 1 1   -3   -1    8 o  200.197   2.9327  523.785   15.333  518.344   21.542  529.371   21.828  199.068   4.1437  201.174   4.1548 -2.105255 5.867887 
1 1 1   -3   -1    9 o   93.787   2.9609  114.932   7.2521  114.932   7.2521   0.0000   0.0000   93.787   2.9609  ?   ?  0.000000 2.960904 
1 1 1   -3   -1   10 o  200.186   2.9519  523.528   15.432  517.477   21.735  529.681   21.916  198.977   4.1827  201.311   4.1686 -2.333267 5.905293 
1 1 1   -3   -1   11 o  251.096   4.9351  824.230   32.362  824.230   32.362   0.0000   0.0000  251.096   4.9351  ?   ?  0.000000 4.935098 
1 1 1   -3   -1   12 o  307.654   4.0910  1236.95   32.869  1202.03   45.204  1276.13   47.878  303.160   5.7097  312.350   5.8695 -9.190125 8.188481 
1 1 1   -3   -1   13 o  412.424   5.2597  2224.47   56.650  2253.70   81.432  2197.06   78.860  414.789   7.5175  409.569   7.3728 5.220703 10.52954 
1 1 1   -3   -1   14 o  345.688   4.5235  1562.55   40.837  1623.95   60.364  1510.74   55.452  352.146   6.5639  339.696   6.2507 12.44965 9.064043 
1 1 1   -3   -1   15 o  308.535   4.1274  1244.88   33.256  1255.20   47.498  1234.96   46.578  309.571   5.8752  307.076   5.8082 2.494598 8.261559 
1 1 1   -3   -1   16 o  211.880   3.1614  586.922   17.493  577.202   24.421  597.167   25.070  209.991   4.4531  213.587   4.4945 -3.595901 6.327015 
1 1 1   -3   -1   17 o  107.385   2.3953  150.719   6.7174  147.755   9.4771  153.712   9.5227  106.272   3.4148  108.396   3.3640 -2.124146 4.793427 
1 1 1   -3   -1   18 o  135.318   2.5802  239.434   9.1181  242.929   13.082  236.132   12.716  136.203   3.6779  134.290   3.6258 1.913651 5.164577 
1 1 1   -3   -1   19 o  162.449   2.8198  345.252   11.963  397.211   18.815  309.997   15.498  174.050   4.1394  153.801   3.8586 20.24855 5.658975 
1 1 1   -3   -1   20 o  188.498   3.0467  465.152   14.998  505.180   22.779  434.523   19.926  196.156   4.4467  181.977   4.1929 14.17909 6.111789 
1 1 1   -3   -1   21 o  166.537   2.8925  363.067   12.580  352.191   17.541  374.586   18.051  163.814   4.1002  168.944   4.0914 -5.129852 5.792351 
1 1 1   -3   -1   22 o  108.545   2.6278  154.197   7.4489  134.461   10.037  178.392   11.113  101.235   3.7966  116.627   3.6488 -15.39197 5.265760 
1 1 1   -3   -1   25 o   60.744   2.9304   48.416   4.6486   45.431   6.8389   50.979   6.3379   58.479   4.5130   62.090   3.9289 -3.610905 5.983575 
1 1 1   -3   -1   26 o  127.067   2.8671  212.173   9.5140  203.636   13.587  220.387   13.326  124.037   4.1945  129.135   3.9516 -5.098503 5.762730 
1 1 1   -3   -1   27 o  132.656   2.9387  231.843   10.181  249.866   15.643  218.600   13.409  136.978   4.3729  128.325   4.0012 8.652618 5.927176 
1 1 1   -3   -1   28 o   28.349   4.5557   11.027   3.2586  -0.0889   5.0854   18.771   4.2444   15.659   6.7730   37.187   4.4595 -21.52829 8.109306 
1 1 1   -3   -1   29 o   27.472   4.6268   10.463   3.2015   12.625   5.1800   9.1264   4.0724   29.401   6.8702   25.141   6.2335 4.259321 9.276588 
1 1 1   -3   -1   30 o   37.109   5.1543   19.295   4.8602   19.295   4.8602   0.0000   0.0000   37.109   5.1543  ?   ?  0.000000 5.154290 
1 1 1   -3   -1   31 o   40.557   5.0917   23.197   5.2740   23.197   5.2740   0.0000   0.0000   40.557   5.0917  ?   ?  0.000000 5.091671 
1 1 1   -3    0    1 o  239.501   3.3998  749.457   21.264  740.859   29.700  758.500   30.459  238.053   4.7774  240.866   4.8422 -2.813538 6.802259 
1 1 1   -3    0    2 o  200.440   3.0038  524.856   15.723  515.523   21.847  534.886   22.647  198.604   4.2121  202.296   4.2868 -3.691986 6.009896 
1 1 1   -3    0    3 o  437.458   5.5441  2503.14   63.338  2569.35   92.329  2444.28   87.051  442.797   7.9843  431.936   7.7172 10.86108 11.10425 
1 1 1   -3    0    4 o  256.247   3.5396  858.063   23.687  862.319   33.668  853.892   33.332  256.781   5.0206  255.525   4.9949 1.255737 7.082053 
1 1 1   -3    0    5 f   46.464   1.9904   28.199   2.4152   33.064   3.5055   23.803   3.3322   50.235   2.6818   42.575   3.0165 7.660835 4.036240 
1 1 1   -3    0    6 o  153.786   2.5304  309.000   10.162  315.123   14.603  303.249   14.151  155.255   3.6016  152.304   3.5579 2.950867 5.062622 
1 1 1   -3    0    7 o  107.893   2.1805  152.082   6.1438  141.959   8.4181  163.620   8.9871  104.213   3.0931  111.882   3.0758 -7.669327 4.362129 
1 1 1   -3    0    8 o  156.376   2.5571  319.510   10.443  328.487   15.155  311.392   14.410  158.504   3.6611  154.329   3.5755 4.174713 5.117381 
1 1 1   -3    0    9 o  207.173   3.0251  560.819   16.367  566.473   23.515  555.505   22.795  208.142   4.3260  206.123   4.2347 2.018860 6.053703 
1 1 1   -3    0   10 o  261.923   3.6060  896.427   24.666  845.971   32.961  960.643   37.185  254.365   4.9620  271.035   5.2535 -16.67038 7.226335 
1 1 1   -3    0   12 f  288.839   5.5038  1091.06   41.516   0.0000   0.0000  1091.06   41.516  ?   ?   288.839   5.5038 0.000000 5.503777 
1 1 1   -3    0   13 o   67.493   3.4153   59.674   6.0003   59.674   6.0003   0.0000   0.0000   67.493   3.4153  ?   ?  0.000000 3.415341 
1 1 1   -3    0   14 f  175.479   2.8423  402.311   13.026  410.477   18.897  394.919   17.979  177.197   4.0836  173.813   3.9608 3.384384 5.688967 
1 1 1   -3    0   15 o   30.874   3.1325   12.586   2.4907   12.058   4.0062   12.919   3.1800   29.904   5.3251   31.177   3.9978 -1.272892 6.658818 
1 1 1   -3    0   16 o  125.959   2.5275  207.340   8.3141  201.897   11.752  212.793   11.763  124.240   3.6222  127.554   3.5314 -3.314079 5.058738 
1 1 1   -3    0   17 o   50.653   2.5980   33.630   3.4251   28.250   4.9782   38.465   4.7199   46.257   4.1657   54.118   3.3561 -7.861092 5.349412 
1 1 1   -3    0   18 o  111.259   2.5046  161.860   7.2773  168.527   10.662  156.044   9.9573  113.445   3.5989  109.172   3.4925 4.273170 5.014907 
1 1 1   -3    0   19 o  177.141   2.9698  410.643   13.738  399.958   19.200  421.854   19.667  174.627   4.2101  179.346   4.1990 -4.718536 5.946144 
1 1 1   -3    0   20 f   62.912   2.5613   51.777   4.2080   72.228   6.8550   39.411   5.3306   74.242   3.5356   54.701   3.7542 19.54052 5.157030 
1 1 1   -3    0   22 o   45.830   3.2974   27.669   3.9202   16.328   5.5389   39.051   5.5490   34.597   6.3650   54.404   3.9321 -19.80697 7.481607 
1 1 1   -3    0   23 o   93.364   2.7256  114.161   6.6456  107.323   9.5094  120.688   9.2909   90.366   4.0295   95.874   3.7108 -5.508507 5.477855 
1 1 1   -3    0   24 o  158.943   3.0256  331.309   12.559  368.181   19.407  304.747   16.472  167.134   4.4464  152.149   4.1456 14.98528 6.079209 
1 1 1   -3    0   25 o   17.081   5.6793   3.6939   2.9618   1.0484   4.5579   5.6274   3.8966   16.064   6.6507   20.593   6.4887 -4.529831 9.291690 
1 1 1   -3    0   26 o   56.138   3.1749   41.628   4.6355   50.973   7.3074   35.336   5.9965   61.783   4.5612   51.396   4.5133 10.38696 6.416774 
1 1 1   -3    0   27 o   65.594   3.0586   56.762   5.2394   62.142   8.2012   53.052   6.8103   68.033   4.6437   63.011   4.1621 5.021946 6.235975 
1 1 1   -3    0   28 o  129.097   2.9750  220.307   10.030  203.586   14.052  237.674   14.321  123.237   4.3662  133.350   4.1123 -10.11334 5.997924 
1 1 1   -3    0   29 o   49.762   3.1920   33.059   4.1263   24.961   5.9436   40.593   5.7331   42.276   5.5148   54.819   4.0330 -12.54274 6.832128 
1 1 1   -3    0   30 o   19.538   5.0208   5.4609   2.5757   4.4333   3.9119   6.2473   3.4221   18.350   6.5105   20.754   5.9845 -2.404024 8.843122 
1 1 1   -3    0   31 o   50.649   4.6354   35.711   6.0633   35.711   6.0633   0.0000   0.0000   50.649   4.6354  ?   ?  0.000000 4.635406 
1 1 1   -3    0   32 o   22.463   5.0025   7.3710   2.8593   5.3821   4.0064   9.4357   4.0820   19.206   6.6044   24.846   6.2862 -5.640339 9.117805 
1 1 1   -3    1    1 o  129.991   2.4204  220.713   8.2166  236.421   12.143  207.449   11.159  134.516   3.4568  126.006   3.3911 8.509796 4.842426 
1 1 1   -3    1    2 o   99.734   2.1979  129.916   5.7246  126.770   7.9995  133.218   8.1957   98.506   3.1096  100.980   3.1078 -2.473969 4.396374 
1 1 1   -3    1    3 o  139.660   2.4584  254.779   8.9665  268.982   13.167  242.496   12.245  143.474   3.5140  136.229   3.4418 7.244537 4.918774 
1 1 1   -3    1    4 o  150.678   2.5427  296.584   10.005  287.443   13.843  306.583   14.478  148.307   3.5741  153.163   3.6196 -4.856476 5.086820 
1 1 1   -3    1    5 f  174.822   2.7419  399.314   12.518  411.762   18.190  388.115   17.254  177.470   3.9248  172.303   3.8344 5.166687 5.486920 
1 1 1   -3    1    6 o  167.310   2.6670  365.784   11.653  372.055   16.741  359.888   16.231  168.676   3.8004  165.898   3.7464 2.777512 5.336470 
1 1 1   -3    1    7 o   72.794   2.9479   69.257   5.6040   69.257   5.6040   0.0000   0.0000   72.794   2.9479  ?   ?  0.000000 2.947868 
1 1 1   -3    1    9 o   98.629   2.2005  127.061   5.6678  124.211   8.1144  129.775   7.9200   97.499   3.1869   99.662   3.0430 -2.163055 4.406346 
1 1 1   -3    1   10 o  196.641   2.9853  505.136   15.331  557.834   23.817  467.856   20.032  206.587   4.4146  189.209   4.0541 17.37874 5.993718 
1 1 1   -3    1   11 o  597.211   7.4082  4669.53  115.541  4630.73  161.926  4709.77  164.915  593.948   10.439  598.965   10.543 -5.016357 14.83692 
1 1 1   -3    1   12 o  336.332   6.3233  1480.21   55.540  1480.21   55.540   0.0000   0.0000  336.332   6.3233  ?   ?  0.000000 6.323316 
1 1 1   -3    1   13 o  301.306   4.0842  1186.65   32.137  1219.41   47.005  1157.90   44.038  305.268   5.8962  297.493   5.6683 7.774689 8.178932 
1 1 1   -3    1   14 o  253.866   3.6117  842.371   23.945  854.783   34.566  830.920   33.201  255.596   5.1784  252.016   5.0447 3.579880 7.229419 
1 1 1   -3    1   15 o  101.076   2.4857  133.487   6.5613  127.721   9.3912  138.985   9.1709   98.833   3.6386  103.107   3.4059 -4.274605 4.983879 
1 1 1   -3    1   16 o  175.425   2.9421  402.331   13.478  369.428   18.041  443.889   20.276  168.000   4.1121  184.142   4.2164 -16.14270 5.889601 
1 1 1   -3    1   17 o  214.852   3.2874  603.993   18.445  609.801   26.538  598.565   25.655  215.651   4.7122  213.676   4.5975 1.974518 6.583456 
1 1 1   -3    1   20 o   88.257   2.6177  101.916   6.0334  117.311   9.3817   91.058   7.8787   94.584   3.7981   83.347   3.6197 11.23647 5.246691 
1 1 1   -3    1   21 o   49.206   3.1025   31.838   3.9663   29.039   5.9090   34.133   5.3509   46.725   4.9163   50.833   4.0648 -4.107845 6.379041 
1 1 1   -3    1   22 o   55.784   2.9785   40.876   4.3234   36.900   6.2702   44.480   5.9693   52.766   4.5962   58.070   3.9598 -5.304390 6.066707 
1 1 1   -3    1   23 o  113.136   2.8283  167.705   8.3563  161.066   12.010  173.935   11.634  110.656   4.1562  115.047   3.8722 -4.391243 5.680432 
1 1 1   -3    1   24 o   42.779   3.6632   24.232   4.0529   21.619   6.2360   26.143   5.3328   39.859   6.1917   44.258   4.6851 -4.398899 7.764503 
1 1 1   -3    1   25 o   55.167   3.2628   40.154   4.6798   47.767   7.5729   35.451   5.9523   59.824   4.8900   51.583   4.4625 8.241100 6.620134 
1 1 1   -3    1   26 o   37.638   3.9856   18.969   3.8579   14.637   5.9782   22.060   5.0503   32.112   7.2947   40.385   4.8881 -8.273243 8.781029 
1 1 1   -3    1   27 o   82.529   3.0117   89.891   6.4910   97.640   10.026   84.298   8.5170   85.338   4.5146   79.453   4.1188 5.884918 6.111189 
1 1 1   -3    1   28 o  101.275   2.9780  135.710   7.8763  135.696   11.668  135.721   10.675  100.460   4.4476  100.713   4.0588 -0.2524948 6.021204 
1 1 1   -3    1   29 o   16.180   5.5595   3.3979   2.8386  -1.4315   4.2534   7.2764   3.8117   13.197   5.9267   22.405   6.2683 -9.208202 8.626554 
1 1 1   -3    1   30 o   34.387   5.7059   16.968   4.9443   16.968   4.9443   0.0000   0.0000   34.387   5.7059  ?   ?  0.000000 5.705892 
1 1 1   -3    1   31 o   13.733   5.2998   1.9815   2.6925   2.0791   4.0656   1.9053   3.5936   15.583   6.3475   14.825   5.9935 0.7577639 8.729959 
1 1 1   -3    1   32 o   14.377   5.4446   2.4193   2.8070   2.9653   4.1674   1.9659   3.7978   16.431   6.5177   15.005   6.1261 1.425366 8.944839 
1 1 1   -3    2    1 o  124.013   2.3914  200.882   7.7449  203.955   11.069  197.934   10.840  124.938   3.3925  123.080   3.3726 1.857574 4.783638 
1 1 1   -3    2    2 o  394.215   5.0704  2032.31   52.200  1951.72   70.332  2131.15   77.887  386.058   6.9760  403.342   7.3943 -17.28415 10.16568 
1 1 1   -3    2    3 o  364.784   4.7325  1740.06   45.084  1746.78   64.057  1733.47   63.464  365.220   6.7161  363.832   6.6793 1.387756 9.471999 
1 1 1   -3    2    4 o  304.572   4.0706  1212.79   32.377  1242.27   46.992  1186.14   44.672  308.049   5.8414  301.030   5.6824 7.018829 8.149294 
1 1 1   -3    2    5 o   67.666   2.0793   59.812   3.6744   55.886   5.1377   63.922   5.2571   65.394   3.0084   69.940   2.8782 -4.546257 4.163487 
1 1 1   -3    2    6 o   71.306   2.9513   66.456   5.4958   0.0000   0.0000   66.456   5.4958  ?   ?    71.306   2.9513 0.000000 2.951256 
1 1 1   -3    2    7 o   92.111   2.1954  110.842   5.2809  116.677   7.7274  105.728   7.2337   94.480   3.1318   89.939   3.0798 4.540985 4.392430 
1 1 1   -3    2    8 o  217.113   3.1893  616.017   18.083  630.632   26.266  602.847   24.934  219.578   4.5804  214.697   4.4470 4.881302 6.384068 
1 1 1   -3    2    9 o  110.588   2.3269  159.741   6.7200  168.526   10.025  152.574   9.0555  113.568   3.3803  108.063   3.2088 5.505203 4.660752 
1 1 1   -3    2   10 o  258.351   3.6152  872.091   24.392  882.809   35.129  862.114   33.894  259.847   5.1767  256.791   5.0542 3.055939 7.234846 
1 1 1   -3    2   11 o  148.668   2.6529  288.703   10.300  306.835   15.462  274.240   13.810  153.235   3.8638  144.873   3.6501 8.361481 5.315298 
1 1 1   -3    2   12 o  550.690   6.9082  3970.50   99.350  3775.21  131.981  4225.86  150.920  536.359   9.4224  567.230   10.188 -30.87158 13.87725 
1 1 1   -3    2   13 o  352.502   5.4046  1625.66   49.753  1850.42  100.106  1551.94   57.336  375.146   10.218  344.285   6.3770 30.86060 12.04465 
1 1 1   -3    2   14 o  247.529   3.5809  800.919   23.148  835.528   34.337  772.089   31.339  252.667   5.2038  242.914   4.9402 9.753891 7.175313 
1 1 1   -3    2   15 o  243.867   3.5644  777.720   22.701  743.173   31.008  817.623   33.324  238.218   4.9843  249.847   5.1073 -11.62903 7.136359 
1 1 1   -3    2   17 o   92.545   2.6207  111.992   6.3337  120.461   9.6268  105.528   8.4104   95.902   3.8438   89.779   3.5872 6.123154 5.257607 
1 1 1   -3    2   18 o  173.682   3.0110  394.766   13.657  394.149   19.651  395.343   18.994  173.339   4.3410  173.629   4.1889 -0.2899933 6.032487 
1 1 1   -3    2   19 o  114.290   2.6755  170.902   7.9856  168.163   11.537  173.420   11.064  113.245   3.9011  115.027   3.6832 -1.782700 5.365134 
1 1 1   -3    2   20 o   92.341   2.7191  111.594   6.5570   91.494   8.9398  134.998   9.6465   83.491   4.1001  101.471   3.6403 -17.98044 5.482913 
1 1 1   -3    2   21 o   82.127   2.7695   88.299   5.9399   86.906   8.8421   89.446   8.0186   81.237   4.1820   82.573   3.7185 -1.336502 5.596106 
1 1 1   -3    2   22 o  158.093   3.0270  327.494   12.498  328.763   18.079  326.332   17.296  158.099   4.3787  157.559   4.2034 0.5407715 6.069722 
1 1 1   -3    2   23 o   17.322   5.7154   3.8010   3.0016   4.1054   5.4350   3.6675   3.6005   20.173   7.5905   17.713   6.2501 2.460127 9.832581 
1 1 1   -3    2   24 o   9.4591   4.4350  -2.8133   2.7628  -0.6497   4.9111  -3.8151   3.3417   15.243   6.6245   10.142   4.7928 5.100994 8.176478 
1 1 1   -3    2   25 o   22.223   5.6885   6.8506   3.3154   16.068   5.7879   2.3496   4.0447   33.960   6.7638   16.566   6.4668 17.39398 9.357834 
1 1 1   -3    2   26 o   39.251   4.0039   20.646   4.0467   20.112   6.1725   21.048   5.3592   37.987   6.4528   39.246   5.3697 -1.258965 8.394749 
1 1 1   -3    2   27 o   28.459   5.1296   11.232   3.6722   20.145   6.1011   6.1687   4.5983   37.859   6.3990   21.375   7.0751 16.48332 9.539580 
1 1 1   -3    2   28 o   16.097   5.9134   3.0031   3.2617   1.1122   5.4918   4.0336   4.0543   16.979   7.1826   18.187   6.6062 -1.207991 9.758687 
1 1 1   -3    2   30 o   42.419   3.4649   24.359   3.8049   13.670   5.2224   36.452   5.5548   30.144   6.7963   51.566   4.1603 -21.42141 7.968549 
1 1 1   -3    2   32 o   12.355   5.2368   0.6292   2.9287   0.2320   4.4277   0.9381   3.9050   14.243   6.2378   14.120   6.0180 0.1231518 8.667605 
1 1 1   -3    3    1 f   37.378   2.3739   18.323   2.3052   21.176   3.3148   15.652   3.2079   40.131   3.1892   34.417   3.6235 5.713871 4.827028 
1 1 1   -3    3    2 o  144.404   2.5450  272.405   9.5976  272.650   13.607  272.164   13.539  144.436   3.6074  144.308   3.5927 0.1283569 5.091221 
1 1 1   -3    3    4 o  208.085   3.0958  565.895   16.823  565.967   23.825  565.825   23.758  208.005   4.3860  207.980   4.3742 0.2510071E-01 6.194387 
1 1 1   -3    3    5 o  226.059   3.2836  668.059   19.385  647.883   26.646  690.743   28.254  222.496   4.5859  229.724   4.7096 -7.227264 6.573454 
1 1 1   -3    3    6 o  143.399   2.5529  268.698   9.5602  263.973   13.463  273.504   13.578  142.082   3.6282  144.626   3.5951 -2.543961 5.107719 
1 1 1   -3    3    7 o  123.608   2.4359  199.615   7.8632  195.794   11.123  203.432   11.118  122.386   3.4801  124.753   3.4125 -2.366859 4.874030 
1 1 1   -3    3    8 o  309.398   4.1675  1251.40   33.673  1233.04   46.995  1270.78   48.272  306.947   5.8627  311.601   5.9320 -4.653625 8.340262 
1 1 1   -3    3    9 f  217.138   3.2320  615.985   18.327  589.943   25.129  645.579   26.788  212.443   4.5294  222.230   4.6158 -9.787140 6.466942 
1 1 1   -3    3   10 o  647.185   8.0108  5486.48  135.394  5415.06  188.539  5562.53  194.554  641.977   11.246  650.585   11.451 -8.608582 16.04962 
1 1 1   -3    3   11 o  642.861   7.9696  5414.78  133.797  5302.38  184.545  5539.33  194.265  635.128   11.126  649.033   11.461 -13.90460 15.97351 
1 1 1   -3    3   12 o  150.339   2.7604  295.265   10.838  292.164   15.601  298.157   15.067  149.510   3.9957  151.042   3.8198 -1.532089 5.527749 
1 1 1   -3    3   15 o  162.168   2.9276  343.801   12.399  303.259   16.379  398.206   18.974  152.219   4.1204  174.423   4.1655 -22.20461 5.859066 
1 1 1   -3    3   16 o   34.722   3.4678   15.934   3.1025   16.284   5.0883   15.726   3.9143   34.747   5.8128   34.356   4.4685 0.3906784 7.331858 
1 1 1   -3    3   17 o  147.999   2.8386  286.538   10.971  275.030   15.445  298.258   15.587  144.854   4.0829  150.865   3.9563 -6.010590 5.685307 
1 1 1   -3    3   18 o   39.658   3.2836   20.734   3.3702   25.945   5.6731   17.892   4.1895   44.153   5.0086   36.654   4.4692 7.499088 6.712673 
1 1 1   -3    3   19 o   39.607   3.5281   20.720   3.6110   14.869   5.5955   24.896   4.7271   32.943   6.7315   43.347   4.2297 -10.40473 7.950035 
1 1 1   -3    3   20 o  105.697   2.7881  146.245   7.6960  137.936   11.107  153.919   10.674  102.494   4.1494  108.322   3.7732 -5.827431 5.608445 
1 1 1   -3    3   21 o  139.721   2.9502  255.695   10.765  220.112   14.257  302.883   16.418  129.427   4.2180  151.841   4.1403 -22.41432 5.910458 
1 1 1   -3    3   22 o  169.395   3.1529  376.226   13.948  366.810   19.848  385.412   19.604  166.891   4.5540  171.123   4.3868 -4.231918 6.323154 
1 1 1   -3    3   23 o  108.498   2.9404  154.364   8.3316  177.915   13.208  138.799   10.738  116.190   4.3528  102.698   4.0036 13.49170 5.913986 
1 1 1   -3    3   24 f   40.169   3.9793   21.476   4.1195   26.478   6.8124   18.593   5.1723   44.149   6.0691   37.007   5.5207 7.142204 8.204404 
1 1 1   -3    3   25 o   12.491   5.4000  -0.2864   3.2289  -0.8752   5.6192   0.0038   3.9452   16.066   7.0319   14.073   6.0247 1.993345 9.259797 
1 1 1   -3    3   26 o   91.790   3.1609  111.252   7.5770   85.815   10.407  139.945   11.053   79.802   5.0192  102.548   4.1273 -22.74623 6.498234 
1 1 1   -3    3   27 o   34.729   4.4331   16.425   3.9288   16.252   6.3926   16.530   4.9805   33.390   7.5127   34.382   5.7499 -0.9911575 9.460563 
1 1 1   -3    3   28 f   31.291   4.8968   13.625   3.8704   13.312   6.1554   13.830   4.9774   29.740   7.8211   30.925   6.3749 -1.185123 10.09008 
1 1 1   -3    3   29 o   10.733   4.7435  -0.5759   2.6150   2.0819   4.1946  -2.2655   3.3444   15.949   6.4658   10.891   5.0288 5.057965 8.191135 
1 1 1   -3    3   30 f   16.580   5.7041   3.7251   2.9887   3.5558   4.4452   3.8647   4.0375   17.545   6.7987   17.546   6.5539 -0.1365662E-02 9.443341 
1 1 1   -3    4    1 o   95.326   2.2758  118.705   5.6655  130.863   8.4037  108.575   7.6709  100.068   3.2157   91.148   3.2226 8.919304 4.552585 
1 1 1   -3    4    2 o  103.415   2.3174  139.713   6.2586  135.151   8.7459  144.502   8.9600  101.687   3.2934  105.147   3.2630 -3.459892 4.636106 
1 1 1   -3    4    3 o  140.232   2.5366  256.949   9.2897  266.820   13.490  248.044   12.812  142.851   3.6159  137.736   3.5618 5.114990 5.075556 
1 1 1   -3    4    4 o  218.846   3.2317  626.105   18.470  609.383   25.513  644.518   26.773  215.783   4.5274  221.906   4.6199 -6.123032 6.468477 
1 1 1   -3    4    5 o  254.141   3.5853  844.536   23.795  841.032   33.595  848.063   33.708  253.437   5.0759  254.495   5.0718 -1.057785 7.175540 
1 1 1   -3    4    6 o   86.907   2.3089   98.671   5.2403   99.559   7.5385   97.841   7.2894   87.275   3.3075   86.521   3.2261 0.7538757 4.620330 
1 1 1   -3    4    7 o  312.563   4.2113  1277.24   34.376  1280.81   48.937  1273.77   48.298  312.801   5.9907  311.949   5.9286 0.8519287 8.428347 
1 1 1   -3    4    8 o   51.129   2.6177   34.238   3.4836   32.900   5.0282   35.472   4.8309   50.025   3.8791   51.980   3.5806 -1.954620 5.279070 
1 1 1   -3    4    9 o  189.505   3.0146  469.139   14.919  463.483   21.123  474.768   21.074  188.315   4.2952  190.596   4.2338 -2.281189 6.031101 
1 1 1   -3    4   12 o   32.552   3.9609   14.056   3.2978  -1.8150   5.1835   24.848   4.2744   15.037   6.6605   43.435   3.8067 -28.39841 7.671571 
1 1 1   -3    4   13 o   25.462   7.4346   8.6587   5.2520   8.6587   5.2520   0.0000   0.0000   25.462   7.4346  ?   ?  0.000000 7.434638 
1 1 1   -3    4   14 o   76.819   3.5725   77.175   7.1669   0.0000   0.0000   77.175   7.1669  ?   ?    76.819   3.5725 0.000000 3.572471 
1 1 1   -3    4   15 o   30.543   3.8714   12.404   3.0186   5.4862   5.0541   16.241   3.7637   21.465   7.4158   34.968   4.2058 -13.50302 8.525427 
1 1 1   -3    4   16 o  131.985   2.7796  227.835   9.5810  222.317   13.761  233.026   13.347  130.259   4.0454  133.383   3.8318 -3.124008 5.572004 
1 1 1   -3    4   17 o  107.744   2.7275  151.865   7.6745  137.107   10.862  166.573   10.844  102.259   4.0675  112.755   3.6828 -10.49599 5.487030 
1 1 1   -3    4   18 o  158.396   2.9950  328.433   12.389  314.684   17.539  342.124   17.503  154.832   4.3375  161.477   4.1505 -6.645325 6.003396 
1 1 1   -3    4   19 o  107.582   4.1404  151.939   11.633  151.939   11.633   0.0000   0.0000  107.582   4.1404  ?   ?  0.000000 4.140419 
1 1 1   -3    4   20 o  113.408   2.8307  168.399   8.3837  168.794   12.539  168.080   11.275  113.350   4.2358  113.174   3.8147 0.1750717 5.700322 
1 1 1   -3    4   21 o  121.028   2.9354  191.892   9.2777  167.266   12.815  219.017   13.449  112.774   4.3513  129.120   3.9885 -16.34597 5.902715 
1 1 1   -3    4   22 o   26.910   5.0346   9.8667   3.4081   7.7104   5.9603   10.914   4.1542   24.417   8.0537   28.189   5.8352 -3.771673 9.945451 
1 1 1   -3    4   23 o   52.385   3.6191   36.260   4.9208   32.999   7.9243   38.306   6.2779   49.366   6.2896   53.678   4.5205 -4.311909 7.745566 
1 1 1   -3    4   24 o   76.262   3.1265   76.466   6.2266   84.070   9.8467   71.399   8.0378   79.468   4.7666   73.371   4.2125 6.097450 6.361288 
1 1 1   -3    4   25 o   86.077   3.1510   97.698   7.0831   82.644   10.113  112.196   9.9240   78.461   4.9609   91.921   4.1341 -13.45985 6.457635 
1 1 1   -3    4   26 o   34.521   4.8653   16.308   4.2645   15.534   7.1281   16.739   5.3220   32.490   8.3543   34.551   6.1224 -2.060524 10.35751 
1 1 1   -3    4   27 o   26.133   5.4673   9.6527   3.6114   9.3965   6.1958   9.7846   4.4445   25.475   8.1987   26.011   6.5474 -0.5363159 10.49230 
1 1 1   -3    4   28 o   59.474   3.2612   47.331   5.0459   40.262   7.1757   54.246   7.0969   53.862   5.1647   63.113   4.3320 -9.251637 6.740962 
1 1 1   -3    4   30 o   15.588   5.7410   3.0467   3.0771  -0.3152   4.6086   5.7510   4.1334   14.221   6.2906   19.806   6.7099 -5.585466 9.197532 
1 1 1   -3    4   31 o   22.827   5.8285   7.9153   3.4866   6.1528   5.1312   9.4271   4.7523   20.319   7.4241   24.293   7.0661 -3.973627 10.24922 
1 1 1   -3    5    1 o  251.616   3.5736  827.821   23.482  825.783   33.156  829.871   33.261  251.134   5.0555  251.754   5.0591 -0.6203461 7.152055 
1 1 1   -3    5    2 o   54.634   2.3330   38.999   3.3287   36.342   4.6891   41.698   4.7260   52.610   3.4317   56.385   3.2229 -3.775284 4.707856 
1 1 1   -3    5    3 o  179.758   2.8987  422.321   13.608  424.740   19.376  419.967   19.114  180.186   4.1177  179.174   4.0850 1.012665 5.800212 
1 1 1   -3    5    4 o   43.215   2.5884   24.490   2.9077   24.926   4.2291   24.099   4.0043   43.498   3.7599   42.779   3.6182 0.7190552 5.218069 
1 1 1   -3    5    5 o  211.444   3.2110  584.307   17.731  596.620   25.647  573.034   24.540  213.561   4.5986  209.306   4.4895 4.254913 6.426669 
1 1 1   -3    5    6 o  489.334   6.1906  3134.74   79.110  3149.85  112.694  3120.05  111.079  489.863   8.8091  487.566   8.7238 2.297607 12.39780 
1 1 1   -3    5    9 o  467.894   5.9689  2863.99   72.935  2763.96   99.109  2982.15  107.720  459.258   8.2635  476.959   8.6481 -17.70145 11.96140 
1 1 1   -3    5   10 o  143.558   2.7527  269.223   10.320  270.364   15.112  268.225   14.128  143.826   4.0233  143.264   3.7760 0.5619202 5.517732 
1 1 1   -3    5   11 f  343.004   4.6031  1538.44   41.233  1555.15   59.525  1523.04   57.170  344.601   6.6143  341.053   6.4188 3.547577 9.216854 
1 1 1   -3    5   12 o  146.706   2.8619  281.226   10.965  254.361   15.090  311.280   15.960  139.471   4.1428  154.298   3.9608 -14.82710 5.731568 
1 1 1   -3    5   13 o  137.772   2.8120  248.066   10.117  248.386   14.880  247.791   13.798  137.790   4.1351  137.643   3.8385 0.1468201 5.642081 
1 1 1   -3    5   14 o   94.430   3.5847  116.661   8.8401   0.0000   0.0000  116.661   8.8401  ?   ?    94.430   3.5847 0.000000 3.584680 
1 1 1   -3    5   15 o   75.780   2.8061   75.099   5.5533   55.017   7.8671   95.045   7.8402   64.603   4.6951   85.213   3.5231 -20.60977 5.869946 
1 1 1   -3    5   16 o   64.785   2.7860   54.906   4.7136   77.748   8.2266   43.743   5.7512   76.899   4.1114   57.650   3.8420 19.24889 5.627130 
1 1 1   -3    5   17 o   97.788   2.7596  125.121   7.0474  133.474   10.882  119.086   9.2493  100.871   4.1308   95.321   3.7156 5.550041 5.555974 
1 1 1   -3    5   18 o   68.192   2.8980   60.876   5.1609   45.565   7.3767   75.554   7.2229   58.664   4.8588   75.913   3.6434 -17.24900 6.073034 
1 1 1   -3    5   19 o  170.629   3.1462  381.421   14.019  384.821   20.596  378.486   19.138  171.065   4.6102  169.724   4.3177 1.340530 6.316331 
1 1 1   -3    5   20 o   68.588   3.0204   61.632   5.4102   74.842   8.9418   54.003   6.7951   75.285   4.5696   63.987   4.0877 11.29867 6.131156 
1 1 1   -3    5   21 o  126.509   3.0619  209.813   10.116  195.669   14.631  222.767   14.002  121.868   4.5971  130.147   4.1197 -8.278999 6.172892 
1 1 1   -3    5   22 o   90.259   3.0535  106.874   7.1975   97.430   10.738  114.580   9.6991   85.753   4.8142   93.305   3.9805 -7.551971 6.246674 
1 1 1   -3    5   23 o   87.293   3.1022  100.097   7.0721  103.725   10.912   97.470   9.2862   88.385   4.7450   85.940   4.1376 2.445694 6.295613 
1 1 1   -3    5   24 f   55.773   3.6917   41.257   5.3466   30.299   7.9861   50.158   7.1977   46.868   6.7169   61.291   4.5288 -14.42355 8.101029 
1 1 1   -3    5   25 o   41.547   4.1412   23.189   4.4334   14.507   6.9611   29.113   5.7504   31.545   8.3275   46.385   4.8174 -14.83944 9.620563 
1 1 1   -3    5   26 o   25.414   8.9860   8.8014   7.4463   16.462   11.235   2.8013   9.9438   32.778   11.063   22.745   9.6457 10.03277 14.67738 
1 1 1   -3    5   28 o   12.535   5.1674   0.8956   2.7349   0.3955   4.1763   1.2710   3.6188   14.381   6.1788   14.363   5.9346 0.1852417E-01 8.567204 
1 1 1   -3    5   29 o   24.173   5.4575   8.5417   3.3636   5.1663   4.8763   11.606   4.6458   19.581   7.2245   27.732   6.5240 -8.150795 9.734295 
1 1 1   -3    5   30 o   21.171   7.4093   6.8410   5.0531   6.8410   5.0531   0.0000   0.0000   21.171   7.4093  ?   ?  0.000000 7.409311 
1 1 1   -3    5   31 o   41.179   5.9149   25.428   6.1782   25.428   6.1782   0.0000   0.0000   41.179   5.9149  ?   ?  0.000000 5.914885 
1 1 1   -3    6    1 o  112.011   2.4469  163.933   7.1576  158.203   10.006  169.939   10.243  110.000   3.4831  114.009   3.4404 -4.009056 4.895687 
1 1 1   -3    6    2 o  280.934   3.8993  1032.11   28.608  1015.59   39.839  1049.71   41.106  278.471   5.4782  283.098   5.5600 -4.627106 7.805401 
1 1 1   -3    6    3 o  101.078   3.4360  133.548   9.0699   0.0000   0.0000  133.548   9.0699  ?   ?   101.078   3.4360 0.000000 3.435964 
1 1 1   -3    6    6 o  420.132   5.4340  2308.43   59.621  2264.95   82.718  2355.45   86.013  415.842   7.6169  424.043   7.7671 -8.201233 10.87867 
1 1 1   -3    6    7 o  536.685   6.7714  3769.76   94.905  3753.27  133.714  3786.50  134.724  534.889   9.5723  537.244   9.6024 -2.354797 13.55861 
1 1 1   -3    6    8 o  104.430   3.5308  142.495   9.6292   0.0000   0.0000  142.495   9.6292  ?   ?   104.430   3.5308 0.000000 3.530787 
1 1 1   -3    6    9 o   63.193   2.7674   52.167   4.5670   55.843   7.2133   49.707   5.9002   65.223   4.2582   61.564   3.6868 3.658764 5.632453 
1 1 1   -3    6   10 o  179.535   3.0589  421.147   14.342  420.860   20.824  421.406   19.781  179.411   4.4445  179.539   4.2188 -0.1281281 6.127936 
1 1 1   -3    6   11 f   42.474   3.4422   23.734   3.7854   12.773   6.0485   30.792   4.8534   30.605   7.6018   48.377   3.8741 -17.77194 8.532095 
1 1 1   -3    6   12 o  178.084   3.1082  414.539   14.456  399.033   20.364  430.287   20.523  174.626   4.4654  181.347   4.3335 -6.721024 6.222489 
1 1 1   -3    6   13 o  215.849   3.4139  609.377   19.244  632.399   28.718  590.614   25.926  219.679   5.0058  212.346   4.6752 7.333344 6.849476 
1 1 1   -3    6   14 o  230.124   4.1128  693.670   24.717  598.362   37.702  765.509   32.733  213.160   6.7728  241.523   5.1895 -28.36276 8.532390 
1 1 1   -3    6   15 o  145.469   2.9290  276.866   11.127  279.273   16.283  274.757   15.240  145.937   4.2725  144.786   4.0306 1.151154 5.873714 
1 1 1   -3    6   16 o  203.360   3.3644  541.623   17.867  519.567   25.022  564.571   25.523  198.864   4.8180  207.325   4.7139 -8.460846 6.740443 
1 1 1   -3    6   17 o   70.055   2.8423   64.238   5.2001   66.823   8.1806   62.485   6.7361   71.194   4.4218   68.929   3.7562 2.264786 5.801853 
1 1 1   -3    6   18 o   89.460   2.9342  104.800   6.8552  113.638   10.782   98.803   8.8813   92.987   4.4401   86.767   3.9195 6.219772 5.922595 
1 1 1   -3    6   19 o   94.627   2.9360  117.282   7.2553  118.304   11.141  116.530   9.5604   94.841   4.4983   94.213   3.8857 0.6273270 5.944166 
1 1 1   -3    6   20 o  138.518   3.0843  251.500   11.157  244.147   16.210  258.120   15.380  136.171   4.5583  140.101   4.2036 -3.929550 6.200721 
1 1 1   -3    6   21 o   39.687   4.2514   20.977   4.3377   7.1051   7.0559   29.405   5.4998   24.494   8.7380   47.010   4.5362 -22.51609 9.845249 
1 1 1   -3    6   22 o   61.661   3.3960   50.126   5.4474   37.316   8.4274   59.320   7.1395   52.519   6.2683   66.954   4.1029 -14.43530 7.491698 
1 1 1   -3    6   23 o   81.786   3.2464   88.023   6.9339   84.631   10.684   90.492   9.1142   79.565   5.1697   82.596   4.2397 -3.030327 6.685841 
1 1 1   -3    6   25 o   84.990   5.6221   98.584   12.408   0.0000   0.0000   98.584   12.408  ?   ?    84.990   5.6221 0.000000 5.622100 
1 1 1   -3    6   26 o   23.093   6.0177   7.6441   3.6658   16.443   7.0459   4.3786   4.2925   33.104   8.1941   18.811   6.8028 14.29348 10.64995 
1 1 1   -3    6   27 o   70.361   4.4030   67.527   8.0498   0.0000   0.0000   67.527   8.0498  ?   ?    70.361   4.4030 0.000000 4.402970 
1 1 1   -3    6   28 o   18.961   5.8288   5.1823   3.1662   6.9609   4.8641   3.8747   4.1708   21.747   7.2793   17.738   6.6542 4.009260 9.862360 
1 1 1   -3    6   29 o   31.555   4.8012   14.199   3.8316   7.5073   5.3187   21.419   5.5247   22.112   7.6092   38.273   5.7014 -16.16055 9.508264 
1 1 1   -3    6   30 o   10.945   4.9843  -1.3303   3.1356  -3.9523   4.6751   0.8136   4.2274   11.980   5.6637   14.386   6.1990 -2.406563 8.396764 
1 1 1   -3    7    3 f  599.055   7.4835  4701.97  117.076  4741.32  167.398  4664.29  163.801  600.499   10.674  595.656   10.530 4.843140 14.99410 
1 1 1   -3    7    4 o  147.556   4.0133  284.550   15.465  284.550   15.465   0.0000   0.0000  147.556   4.0133  ?   ?  0.000000 4.013266 
1 1 1   -3    7    5 o  513.991   6.5037  3457.14   87.299  3423.95  122.232  3491.69  124.726  510.975   9.1599  515.981   9.2561 -5.006653 13.02227 
1 1 1   -3    7    6 o  181.837   3.0723  431.960   14.590  433.947   20.958  430.092   20.322  182.208   4.4045  181.401   4.2897 0.8065643 6.148260 
1 1 1   -3    7    7 o   91.147   2.6535  108.521   6.3163   86.479   8.7812  132.152   9.0920   81.236   4.1531  100.568   3.4618 -19.33190 5.406664 
1 1 1   -3    7    8 o   85.898   2.7424   96.389   6.1518   74.612   8.4943  120.411   8.9214   75.424   4.3306   95.992   3.5588 -20.56718 5.605268 
1 1 1   -3    7    9 o   36.806   3.9807   17.915   3.7653   17.905   6.2855   17.921   4.7025   36.379   6.8678   36.673   5.0436 -0.2938805 8.520807 
1 1 1   -3    7   10 o  199.063   3.2627  517.880   16.961  561.536   26.276  486.698   22.207  207.172   4.8567  192.907   4.4081 14.26552 6.558869 
1 1 1   -3    7   11 o  274.773   3.9653  987.527   28.454  932.495   38.488  1053.86   42.255  266.795   5.5240  283.594   5.7054 -16.79944 7.941414 
1 1 1   -3    7   12 o  262.933   3.8458  904.611   26.407  918.961   38.530  891.899   36.264  264.706   5.5737  260.829   5.3238 3.876587 7.707712 
1 1 1   -3    7   13 o   94.002   2.7873  115.546   6.8426  124.031   10.671  109.622   8.9170   97.305   4.1994   91.510   3.7313 5.795944 5.617642 
1 1 1   -3    7   14 o  115.299   4.1884  174.279   12.612  174.279   12.612   0.0000   0.0000  115.299   4.1884  ?   ?  0.000000 4.188423 
1 1 1   -3    7   15 o  115.945   2.8480  175.911   8.6236  178.926   13.070  173.587   11.476  116.776   4.2859  115.078   3.8185 1.698143 5.740222 
1 1 1   -3    7   16 o   53.821   3.2213   38.074   4.5069   45.134   7.6061   34.254   5.5949   58.362   5.0399   50.909   4.2470 7.453175 6.590724 
1 1 1   -3    7   17 o   98.661   2.9099  127.455   7.4974  119.927   11.199  133.570   10.093   95.522   4.4892  100.898   3.8305 -5.376717 5.901330 
1 1 1   -3    7   18 o   74.762   3.0171   73.220   5.8906   77.288   9.5132   70.690   7.5018   76.478   4.7872   73.273   3.9348 3.205971 6.196804 
1 1 1   -3    7   19 o  121.271   3.0483  192.731   9.6540  196.664   14.796  189.815   12.739  122.212   4.6360  120.182   4.0589 2.030136 6.161735 
1 1 1   -3    7   20 o   22.636   5.9606   7.0442   3.5721   0.1233   6.9032   9.5750   4.1744   18.707   7.9879   26.333   6.1768 -7.626818 10.09751 
1 1 1   -3    7   21 o   79.745   3.2466   83.510   6.7612  101.451   11.498   74.025   8.3594   87.402   5.0588   74.802   4.2973 12.60067 6.637660 
1 1 1   -3    7   23 o  100.054   3.2618  132.000   8.5228  120.276   12.731  141.521   11.473   94.684   5.1682  103.248   4.2550 -8.563744 6.694422 
1 1 1   -3    7   24 o   52.772   3.8583   37.205   5.2805   42.152   8.8232   34.445   6.5913   55.237   6.2250   50.348   5.0825 4.889553 8.036337 
1 1 1   -3    7   25 o   40.071   4.2458   21.760   4.3754   29.388   8.0696   18.584   5.2073   45.350   7.0421   36.487   5.6473 8.862717 9.026814 
1 1 1   -3    7   26 o   58.192   3.7225   45.593   5.6275   36.251   8.8233   51.998   7.3064   50.033   6.9396   61.701   4.5668 -11.66853 8.307488 
1 1 1   -3    7   28 o   27.404   5.2223   10.865   3.6010   2.5474   5.2144   18.448   4.9788   17.258   7.1269   35.720   5.5149 -18.46195 9.011486 
1 1 1   -3    7   29 f   38.752   4.1844   21.040   4.1674   12.900   5.6837   30.505   6.1287   28.109   7.5726   45.933   5.2008 -17.82433 9.186584 
1 1 1   -3    7   30 o   13.148   5.5625   0.9300   3.2945  -2.3494   4.9106   3.6143   4.4427   13.103   6.0654   17.110   6.7478 -4.006459 9.073139 
1 1 1   -3    8    1 o  300.857   4.1739  1183.03   32.794  1175.46   46.261  1190.67   46.496  299.752   5.9096  301.685   5.9016 -1.932953 8.351781 
1 1 1   -3    8    2 o  483.260   6.1605  3055.54   77.748  3052.19  110.011  3058.89  109.895  482.512   8.7304  483.045   8.7115 -0.5335693 12.33332 
1 1 1   -3    8    3 o  264.303   3.8259  912.846   26.408  877.623   36.070  953.534   38.767  259.062   5.3315  270.021   5.4976 -10.95905 7.658241 
1 1 1   -3    8    4 o  310.328   4.2872  1258.70   34.745  1244.45   48.787  1273.38   49.493  308.418   6.0572  311.980   6.0747 -3.562164 8.578562 
1 1 1   -3    8    5 o  102.124   2.7730  136.240   7.3957  137.898   10.840  134.796   10.116  102.719   4.0409  101.562   3.8139 1.156792 5.556498 
1 1 1   -3    8    6 f  237.407   3.6037  736.517   22.343  713.221   31.015  761.649   32.214  233.534   5.0854  241.330   5.1114 -7.796432 7.210288 
1 1 1   -3    8    7 o  437.007   5.6585  2498.83   64.578  2440.73   89.386  2562.26   93.399  431.468   7.9328  442.043   8.0907 -10.57532 11.33087 
1 1 1   -3    8    8 o  428.928   5.5799  2407.85   62.503  2330.44   85.559  2496.45   91.529  421.522   7.7724  436.211   8.0346 -14.68906 11.17875 
1 1 1   -3    8    9 o  251.149   5.1969  825.580   34.086   0.0000   0.0000  825.580   34.086  ?   ?   251.149   5.1969 0.000000 5.196936 
1 1 1   -3    8   10 o  242.015   3.6545  765.966   23.097  775.463   33.723  757.573   31.700  243.307   5.3074  240.521   5.0467 2.786179 7.323768 
1 1 1   -3    8   11 o   11.135   4.7547  -0.0878   2.4457   9.1896   5.8884  -2.0219   2.6886   26.302   7.9212   9.9019   4.5490 16.40012 9.134482 
1 1 1   -3    8   12 o   71.111   2.9477   66.135   5.4741   63.595   8.5146   67.925   7.1469   69.486   4.7202   71.927   3.8185 -2.441147 6.071301 
1 1 1   -3    8   13 o   96.608   2.8463  122.096   7.1810  112.121   10.627  130.477   9.7414   92.459   4.4013   99.802   3.7375 -7.343575 5.774107 
1 1 1   -3    8   14 o  112.232   2.8617  164.833   8.3876  175.945   12.972  156.851   10.995  115.797   4.2897  109.385   3.8490 6.411644 5.763355 
1 1 1   -3    8   15 o  136.987   4.0154  246.196   14.365   0.0000   0.0000  246.196   14.365  ?   ?   136.987   4.0154 0.000000 4.015423 
1 1 1   -3    8   16 f   45.903   6.0728   28.312   7.1012   28.312   7.1012   0.0000   0.0000   45.903   6.0728  ?   ?  0.000000 6.072791 
1 1 1   -3    8   17 o   37.189   4.0603   18.377   3.8793   17.819   6.7731   18.650   4.7324   35.949   7.4588   37.306   4.9819 -1.357121 8.969577 
1 1 1   -3    8   18 o   79.988   3.0961   83.855   6.4674   82.104   9.9891   85.118   8.4861   78.785   4.8790   80.381   4.0557 -1.595703 6.344505 
1 1 1   -3    8   19 o  192.370   4.2245  487.082   21.223  473.205   25.266  520.336   39.113  189.262   5.1119  197.087   7.5993 -7.825104 9.158669 
1 1 1   -3    8   21 o  155.723   3.3723  318.961   13.714  279.934   18.953  361.851   19.869  145.255   4.9963  165.345   4.6014 -20.08984 6.792349 
1 1 1   -3    8   22 o   31.819   5.0948   13.824   4.0907   13.199   7.5950   14.079   4.8551   30.424   8.9569   31.859   6.0568 -1.435400 10.81251 
1 1 1   -3    8   23 o   75.978   3.5395   76.461   7.0230   59.727   10.836   88.582   9.2221   65.846   6.3814   81.375   4.3554 -15.52851 7.726048 
1 1 1   -3    8   24 o   39.813   4.5787   21.567   4.6739   25.814   8.3141   19.605   5.6514   42.129   7.8456   37.410   5.9865 4.718533 9.868703 
1 1 1   -3    8   25 o   64.166   3.6065   55.192   6.0189   44.590   9.3714   62.637   7.8527   56.019   6.5282   67.917   4.4520 -11.89825 7.901741 
1 1 1   -3    8   26 o   45.058   5.8277   28.933   6.6968   28.933   6.6968   0.0000   0.0000   45.058   5.8277  ?   ?  0.000000 5.827743 
1 1 1   -3    8   27 o   41.216   3.8984   23.294   4.1462   21.955   6.2167   24.367   5.5646   38.524   6.4040   41.379   5.2689 -2.854858 8.292904 
1 1 1   -3    8   28 o   20.954   6.2478   6.6819   3.6768   1.1854   5.2453   11.992   5.1556   16.005   6.9008   27.498   7.1223 -11.49342 9.917057 
1 1 1   -3    8   29 o   20.746   7.6465   6.6671   5.4602   6.6671   5.4602   0.0000   0.0000   20.746   7.6465  ?   ?  0.000000 7.646491 
1 1 1   -3    9    1 o  195.195   3.2483  497.790   16.558  491.894   23.533  503.571   23.303  193.979   4.6455  196.273   4.5462 -2.293732 6.499896 
1 1 1   -3    9    2 o  184.492   3.1696  444.690   15.271  454.132   22.183  436.184   21.054  186.386   4.5574  182.672   4.4134 3.713989 6.344106 
1 1 1   -3    9    4 o   97.689   2.9059  124.673   7.4133  133.424   11.255  117.967   9.8524  101.030   4.2659   95.004   3.9711 6.025429 5.828115 
1 1 1   -3    9    5 o  135.731   2.9716  240.697   10.533  238.587   15.212  242.640   14.600  135.093   4.3117  136.243   4.1033 -1.150238 5.952121 
1 1 1   -3    9    6 o  196.147   3.2518  502.756   16.657  484.635   23.621  520.681   23.493  192.501   4.6986  199.544   4.5083 -7.042969 6.511648 
1 1 1   -3    9    7 o  273.032   3.9547  974.644   28.198  930.977   38.696  1024.09   41.177  266.679   5.5563  279.687   5.6375 -13.00793 7.915395 
1 1 1   -3    9    8 o   50.370   3.5830   33.338   4.6824   30.045   7.7608   35.223   5.8714   47.443   6.4294   51.702   4.3899 -4.259224 7.785180 
1 1 1   -3    9    9 o  166.729   3.0788  363.414   13.406  352.579   19.297  373.521   18.638  164.113   4.5024  168.943   4.2243 -4.829376 6.173881 
1 1 1   -3    9   10 o  232.948   5.2406  711.638   31.881  711.638   31.881   0.0000   0.0000  232.948   5.2406  ?   ?  0.000000 5.240638 
1 1 1   -3    9   11 o  131.997   2.9276  227.887   10.092  231.245   15.353  225.332   13.391  132.822   4.4262  131.169   3.9092 1.653915 5.905319 
1 1 1   -3    9   12 o   42.375   3.7106   23.701   4.0649   8.2348   6.4071   34.120   5.2587   25.418   8.3485   50.867   3.9906 -25.44944 9.253252 
1 1 1   -3    9   13 o  219.632   3.5544  632.035   20.387  627.237   29.389  636.485   28.304  218.385   5.1531  220.058   4.9252 -1.672150 7.128225 
1 1 1   -3    9   14 o  119.767   2.9788  187.797   9.3170  169.542   13.391  204.926   12.972  113.603   4.5136  124.981   3.9743 -11.37832 6.013958 
1 1 1   -3    9   15 o  138.752   3.4548  252.384   12.519  293.217   25.424  239.315   14.383  148.798   6.5427  135.007   4.0794 13.79092 7.710239 
1 1 1   -3    9   16 o   49.709   3.5550   32.575   4.5845   32.749   7.7685   32.482   5.6787   49.378   6.1582   49.506   4.4396 -0.1280022 7.591660 
1 1 1   -3    9   19 o   69.132   3.4416   62.793   6.2134   59.800   10.343   64.483   7.7720   66.793   5.9936   69.810   4.2837 -3.017288 7.367024 
1 1 1   -3    9   20 o   24.025   5.9847   8.0036   3.7409   5.2748   7.4164   8.9348   4.3324   23.027   8.8188   25.347   6.5107 -2.319918 10.96179 
1 1 1   -3    9   21 f   50.124   3.9525   33.414   5.1318   36.090   9.1220   32.175   6.2072   51.158   7.0123   48.934   4.9241 2.223587 8.568513 
1 1 1   -3    9   22 o   84.512   3.5059   94.517   7.7378   78.774   11.755  106.555   10.279   75.993   5.9711   89.390   4.4032 -13.39690 7.419029 
1 1 1   -3    9   23 o  105.585   3.3860  147.870   9.3365  141.785   14.361  152.325   12.288  102.042   5.4083  106.586   4.4145 -4.544319 6.981245 
1 1 1   -3    9   24 o   13.420   5.6059   0.7379   3.2796  -7.8601   6.1947   4.0864   3.8658   13.069   6.2725   18.074   6.4656 -5.004564 9.008235 
1 1 1   -3    9   25 o   51.601   3.7201   35.989   4.9794   45.814   8.4010   30.669   6.1825   57.000   5.7209   46.899   5.1316 10.10097 7.685122 
1 1 1   -3    9   26 o   23.941   5.8558   8.4664   3.6308   2.4426   5.4002   13.436   4.9050   17.465   7.2359   29.980   6.4558 -12.51463 9.697146 
1 1 1   -3    9   27 o   22.421   6.0892   7.6074   3.6577   4.0318   5.2316   11.027   5.1158   18.457   7.3086   26.419   7.2125 -7.962290 10.26819 
1 1 1   -3    9   28 o   15.881   6.1279   3.0824   3.5994   6.6687   5.3202   0.0551   4.8880   20.752   7.5630   14.597   6.4668 6.154444 9.950804 
1 1 1   -3   10    1 o  151.038   3.1097  298.055   12.266  290.985   17.448  304.964   17.247  149.189   4.4782  152.736   4.3239 -3.547745 6.224999 
1 1 1   -3   10    2 o  292.000   4.1732  1114.59   31.824  1072.67   43.583  1162.47   46.577  286.304   5.8290  298.031   5.9843 -11.72702 8.353962 
1 1 1   -3   10    3 f  238.067   3.6946  740.745   22.970  729.726   32.516  751.722   32.453  236.176   5.2719  239.716   5.1840 -3.540619 7.393660 
1 1 1   -3   10    4 f   47.148   4.5904   29.346   5.5803   36.590   8.4845   23.824   7.4082   52.483   6.3172   42.084   6.9856 10.39922 9.418382 
1 1 1   -3   10    5 o  262.391   3.9313  900.157   26.939  886.043   38.010  914.402   38.186  260.155   5.5946  264.293   5.5325 -4.138184 7.868158 
1 1 1   -3   10    6 o  292.700   4.1611  1120.56   31.807  1128.22   46.101  1113.60   43.942  293.432   6.0160  291.565   5.7710 1.866913 8.336452 
1 1 1   -3   10    7 o  177.533   3.1839  412.043   14.762  398.947   21.139  424.508   20.624  174.573   4.6367  180.102   4.3848 -5.529648 6.381634 
1 1 1   -3   10    8 o  134.824   2.9789  237.660   10.489  232.363   15.528  242.105   14.224  133.207   4.4636  136.009   4.0046 -2.801666 5.996720 
1 1 1   -3   10    9 o   82.424   2.9907   88.849   6.4376   75.578   9.8606   98.709   8.4988   75.749   5.0130   86.839   3.7476 -11.08978 6.258953 
1 1 1   -3   10   10 o  126.819   2.9305  210.391   9.7055  183.521   13.567  238.556   13.890  118.309   4.3911  134.941   3.9416 -16.63192 5.900634 
1 1 1   -3   10   11 o  121.348   2.9862  192.710   9.4635  159.471   13.170  228.192   13.607  110.222   4.5754  131.938   3.9492 -21.71536 6.044055 
1 1 1   -3   10   12 o  135.086   3.0065  238.883   10.606  257.805   16.662  225.994   13.752  140.105   4.5539  131.261   4.0119 8.843292 6.069022 
1 1 1   -3   10   13 o  144.252   3.1302  272.534   11.792  236.890   16.332  311.352   17.044  134.242   4.6587  153.989   4.2382 -19.74722 6.298072 
1 1 1   -3   10   14 o  216.752   3.5898  616.154   20.320  621.312   29.939  611.749   27.669  217.108   5.2804  215.566   4.9149 1.542175 7.213848 
1 1 1   -3   10   16 f  108.709   3.1264  154.909   8.8756  150.198   13.548  158.452   11.748  106.750   4.8596  109.792   4.0973 -3.041809 6.356382 
1 1 1   -3   10   17 o   47.576   3.8144   29.937   4.6994   36.725   8.8478   27.269   5.5465   52.122   6.6517   45.225   4.7680 6.896866 8.184116 
1 1 1   -3   10   18 o  115.793   3.2226  176.039   9.7450  173.411   14.998  177.960   12.820  114.480   5.0165  116.194   4.2249 -1.714348 6.558593 
1 1 1   -3   10   19 o  159.911   3.4353  336.371   14.346  301.465   20.383  370.636   20.196  150.684   5.1798  167.362   4.6207 -16.67796 6.941238 
1 1 1   -3   10   20 o   39.120   4.6252   20.584   4.6337   10.063   8.2906   25.364   5.5880   27.637   9.5008   43.374   5.0264 -15.73741 10.74845 
1 1 1   -3   10   21 o   57.080   3.8179   43.385   5.6584   41.349   9.8448   44.390   6.9147   54.457   7.0906   57.476   4.6465 -3.018829 8.477374 
1 1 1   -3   10   22 o   78.829   3.5963   82.555   7.4036   51.660   10.721  110.716   10.236   60.676   6.8882   90.950   4.3095 -30.27397 8.125184 
1 1 1   -3   10   23 o   17.702   6.0391   4.1022   3.3485   3.5196   6.9057   4.2813   3.8287   20.350   8.2791   18.310   6.4468 2.039930 10.49303 
1 1 1   -3   10   24 o   66.822   5.7394   62.754   9.9185   62.754   9.9185   0.0000   0.0000   66.822   5.7394  ?   ?  0.000000 5.739389 
1 1 1   -3   10   25 o   10.225   4.7177  -1.9598   2.9351  -3.6671   4.9094  -1.0101   3.6616   12.748   5.9560   12.344   5.5245 0.4034128 8.123625 
1 1 1   -3   10   26 o   21.415   6.0986   6.8967   3.5750   12.626   5.4826   2.6588   4.7153   28.273   7.3553   16.782   6.8359 11.49144 10.04144 
1 1 1   -3   10   27 o   16.926   6.2448   3.8821   3.6434   2.6861   5.0168   5.2168   5.2999   16.810   6.9701   19.327   7.4420 -2.517437 10.19635 
1 1 1   -3   10   28 o   26.692   5.8835   10.984   3.9908   6.7984   5.6300   15.211   5.6578   20.732   7.7402   30.418   7.2288 -9.686703 10.59081 
1 1 1   -3   11    1 o  129.629   3.2399  219.596   10.968  205.302   15.531  233.818   15.492  125.280   4.7470  133.712   4.4365 -8.432785 6.497414 
1 1 1   -3   11    2 o  167.506   3.2377  366.696   14.163  340.871   19.688  394.393   20.390  161.423   4.6703  173.646   4.4963 -12.22276 6.482939 
1 1 1   -3   11    3 o   85.121   3.3365   94.706   7.4169   99.053   11.395   91.511   9.7696   86.849   5.0459   83.517   4.4958 3.332092 6.758176 
1 1 1   -3   11    4 o  145.741   3.1473  277.638   11.979  263.704   16.768  292.158   17.118  141.958   4.5231  149.430   4.3865 -7.472000 6.300782 
1 1 1   -3   11    5 o   82.200   3.0897   88.332   6.6325   68.887   10.087  103.144   8.8034   72.308   5.3801   88.799   3.7962 -16.49114 6.584533 
1 1 1   -3   11    6 o   64.706   3.1940   54.751   5.3973   65.007   9.3458   49.619   6.6112   70.240   5.1305   61.429   4.1453 8.810390 6.595876 
1 1 1   -3   11    7 o   81.141   3.0777   86.108   6.5216   66.493   9.5972  102.935   8.8893   71.008   5.2118   88.676   3.8386 -17.66801 6.472806 
1 1 1   -3   11    8 o  175.997   3.2457  405.324   14.918  383.950   21.256  426.073   20.943  171.085   4.7574  180.278   4.4483 -9.192230 6.513084 
1 1 1   -3   11    9 o   20.920   6.4750   5.7505   3.8996   0.0000   0.0000   5.7505   3.8996  ?   ?    20.920   6.4750 0.000000 6.474992 
1 1 1   -3   11   10 o   67.558   3.1781   59.759   5.6072   59.539   9.3941   59.880   6.9887   67.048   5.4111   67.458   3.9847 -0.4099808 6.720013 
1 1 1   -3   11   11 o   60.079   3.3993   47.441   5.3115   34.874   8.6498   55.048   6.7297   50.933   6.6627   64.654   4.0054 -13.72141 7.774012 
1 1 1   -3   11   14 o   94.449   3.0533  116.895   7.5311  122.710   12.036  113.154   9.6545   96.525   4.7749   92.811   3.9832 3.713707 6.218131 
1 1 1   -3   11   15 o   42.335   3.9146   23.747   4.2790   42.731   8.7248   17.734   4.9101   56.486   6.0067   36.267   5.3444 20.21907 8.040071 
1 1 1   -3   11   16 o   89.237   3.6163  104.608   8.4277  112.930   18.106  102.306   9.5220   91.478   7.6494   88.168   4.1354 3.309746 8.695658 
1 1 1   -3   11   17 o   93.985   3.2697  116.008   8.0254  110.474   12.727  119.661   10.340   91.120   5.3723   95.285   4.1553 -4.164696 6.791777 
1 1 1   -3   11   18 o   20.951   6.1323   5.9813   3.5693   0.1194   7.7663   7.5510   4.0189   19.666   8.4369   23.369   6.3980 -3.703217 10.58844 
1 1 1   -3   11   19 o   43.779   4.3658   25.640   4.9248   12.506   8.4459   32.406   6.0621   29.956   9.5652   49.158   4.7826 -19.20251 10.69423 
1 1 1   -3   11   20 o   73.197   3.4783   70.851   6.6490   79.005   11.441   66.692   8.1704   76.256   5.7882   70.602   4.4542 5.653778 7.303653 
1 1 1   -3   11   21 o   19.623   6.1224   5.2874   3.4785   9.9370   8.1149   4.2407   3.8502   26.807   9.3890   18.395   6.4659 8.412165 11.40007 
1 1 1   -3   11   22 o   19.351   6.2524   5.1400   3.6006   22.002   8.5776   1.5332   3.9671   38.061   8.8046   15.313   6.2576 22.74778 10.80181 
1 1 1   -3   11   23 o   30.057   5.3342   12.807   4.0338   7.8049   6.6784   15.679   5.0613   23.557   8.4906   32.967   6.1035 -9.410673 10.45674 
1 1 1   -3   11   24 o   17.428   6.1380   4.0485   3.4710   0.8858   5.4115   6.2591   4.5243   16.316   7.0223   20.811   7.0201 -4.494366 9.929464 
1 1 1   -3   11   25 o   19.967   6.1947   5.9135   3.5669   0.8811   5.1571   10.529   4.9387   15.825   6.8329   25.989   7.0830 -10.16428 9.841584 
1 1 1   -3   11   26 o   24.896   5.9267   9.4646   3.7979   7.5905   5.3111   11.426   5.4329   21.855   7.5991   26.364   7.5215 -4.509720 10.69200 
1 1 1   -3   11   27 o   28.482   5.6288   12.321   4.0383   9.2976   5.7516   15.260   5.6713   23.331   7.9150   30.439   7.2399 -7.108770 10.72678 
1 1 1   -3   12    1 o   97.053   3.2006  123.140   8.1121  108.472   11.567  137.334   11.379   90.887   4.8915  102.448   4.2532 -11.56071 6.482025 
1 1 1   -3   12    2 o   75.026   3.5335   73.615   6.9232   76.674   10.424   71.201   9.2605   76.316   5.2625   73.576   4.8467 2.740181 7.154324 
1 1 1   -3   12    3 o   82.811   3.3846   89.688   7.3196   88.038   10.715   91.132   10.023   81.812   5.0395   83.289   4.6262 -1.477051 6.840915 
1 1 1   -3   12    4 o  225.751   3.5899  666.820   21.165  672.229   31.182  662.200   28.820  226.399   5.2739  224.769   4.9098 1.629745 7.205617 
1 1 1   -3   12    5 o   48.433   3.8141   30.899   4.7852   21.286   8.1324   35.990   5.9181   39.431   8.1662   52.229   4.3793 -12.79761 9.266343 
1 1 1   -3   12    7 o   65.975   3.2515   56.977   5.6021   47.448   9.0137   62.974   7.1509   59.761   5.8506   69.205   3.9733 -9.443954 7.072268 
1 1 1   -3   12    8 o  118.875   3.0023  184.963   9.3205  177.626   14.009  190.790   12.484  116.303   4.6125  120.625   3.9631 -4.321754 6.081176 
1 1 1   -3   12   11 o   18.584   5.9883   4.4440   3.3045   2.8966   7.0457   4.8804   3.7416   20.965   8.4215   19.547   6.3778 1.417988 10.56401 
1 1 1   -3   12   12 o   66.628   3.3079   58.201   5.7557   53.095   9.7092   60.967   7.1469   63.084   5.9642   68.008   4.0422 -4.923779 7.204975 
1 1 1   -3   12   13 o  110.939   3.1106  161.318   9.0120  147.773   13.499  172.209   12.104  105.886   4.8818  114.472   4.0489 -8.586113 6.342405 
1 1 1   -3   12   14 o  151.609   3.2711  301.500   12.951  305.666   19.700  298.328   17.188  152.206   4.9560  150.541   4.3719 1.665100 6.608764 
1 1 1   -3   12   15 f   99.699   3.2787  130.465   8.5365  118.035   13.291  139.194   11.138   94.259   5.4220  102.820   4.1478 -8.560913 6.826602 
1 1 1   -3   12   16 o   45.225   4.7090   27.319   5.4800   0.1324   13.192   32.989   6.0244   25.306   10.927   49.745   4.6929 -24.43880 11.89250 
1 1 1   -3   12   17 o   90.249   3.3786  107.152   7.9628   97.394   12.610  113.623   10.269   85.281   5.6949   92.736   4.2403 -7.454788 7.100119 
1 1 1   -3   12   18 o   30.928   5.2995   13.109   4.1264   9.3640   7.9321   14.498   4.8317   26.800   9.2885   32.395   5.9297 -5.594248 11.01989 
1 1 1   -3   12   19 o   53.574   3.9599   38.305   5.5010   34.251   9.6782   40.239   6.6860   49.150   7.8007   54.670   4.7295 -5.520809 9.122474 
1 1 1   -3   12   20 o   70.776   3.5806   66.708   6.5967   66.265   11.518   66.924   8.0475   69.059   6.4613   70.549   4.3897 -1.489944 7.811382 
1 1 1   -3   12   21 o   27.645   9.6017   11.182   8.4783   11.182   8.4783   0.0000   0.0000   27.645   9.6017  ?   ?  0.000000 9.601747 
1 1 1   -3   12   22 o   59.787   3.7455   48.215   5.8186   60.013   10.008   42.191   7.1514   65.217   5.9414   55.217   5.0140 9.999546 7.774305 
1 1 1   -3   12   23 o   22.088   6.0034   7.2018   3.5536   3.1924   5.8325   9.5690   4.4815   18.556   7.5857   25.188   6.6972 -6.631895 10.11908 
1 1 1   -3   12   24 o   16.794   6.0153   3.7553   3.3471   1.3541   5.2677   5.3810   4.3345   16.303   6.9701   19.433   6.8576 -3.130159 9.777948 
1 1 1   -3   12   25 o   17.371   6.1199   4.2829   3.4508   8.9059   5.5450   1.3609   4.4084   23.342   7.7714   15.079   6.4097 8.262489 10.07370 
1 1 1   -3   13    1 f  133.918   4.6848  235.068   16.384  235.068   16.384   0.0000   0.0000  133.918   4.6848  ?   ?  0.000000 4.684768 
1 1 1   -3   13    2 o   62.139   3.8618   50.753   6.2358   47.527   9.1020   53.606   8.5604   59.852   5.8999   63.704   5.1907 -3.852409 7.858263 
1 1 1   -3   13    3 o   89.070   3.3509  103.830   7.7944  102.684   11.209  104.903   10.846   88.330   4.8781   89.312   4.6662 -0.9815979 6.750504 
1 1 1   -3   13    4 f  105.914   2.9396  146.765   8.1310  126.619   11.812  164.911   11.210   98.238   4.6040  112.195   3.8259 -13.95751 5.986152 
1 1 1   -3   13    5 o   39.525   4.1553   20.710   4.2249   19.234   7.7058   21.345   5.0520   37.372   8.1269   40.012   4.9397 -2.639320 9.510378 
1 1 1   -3   13    6 o  121.729   7.2863  196.969   23.057  196.969   23.057   0.0000   0.0000  121.729   7.2863  ?   ?  0.000000 7.286281 
1 1 1   -3   13    8 o  110.886   3.0908  161.033   8.9504  138.820   13.260  179.624   12.131  102.717   4.9432  116.999   3.9702 -14.28205 6.340159 
1 1 1   -3   13    9 o   84.258   3.1391   93.014   6.9073   81.739   10.898  100.585   8.9302   78.560   5.3436   87.539   3.9063 -8.979675 6.619128 
1 1 1   -3   13   10 o  168.710   3.3038  373.135   14.556  360.436   21.280  384.302   19.955  165.415   4.9262  170.935   4.4702 -5.520569 6.652101 
1 1 1   -3   13   11 o  108.514   3.2078  154.371   9.0904  130.360   13.318  175.314   12.438   99.277   5.1547  115.491   4.1240 -16.21433 6.601357 
1 1 1   -3   13   12 o   76.820   3.3831   77.422   6.7870   65.221   10.792   85.405   8.7294   69.917   5.9676   80.479   4.1677 -10.56211 7.278872 
1 1 1   -3   13   13 o   71.226   3.3781   66.584   6.2835   81.842   11.116   59.419   7.6173   78.462   5.4589   67.030   4.3755 11.43174 6.996017 
1 1 1   -3   13   14 o   68.429   3.4996   61.686   6.2329   44.452   10.033   72.518   7.9541   57.283   6.8419   74.087   4.1275 -16.80333 7.990514 
1 1 1   -3   13   15 o   33.119   5.0760   14.858   4.2503   18.316   8.4815   13.698   4.9115   35.921   9.0464   31.521   6.1874 4.400711 10.96004 
1 1 1   -3   13   16 o   59.515   7.4208   48.667   11.283   48.667   11.283   0.0000   0.0000   59.515   7.4208  ?   ?  0.000000 7.420808 
1 1 1   -3   13   17 o   60.037   3.7719   47.818   5.8838   55.422   10.990   44.762   6.9663   63.622   6.7160   57.841   4.6512 5.781345 8.169305 
1 1 1   -3   13   18 o   91.831   3.4823  111.621   8.3511   93.530   13.063  124.125   10.860   82.724   6.0896   96.492   4.3097 -13.76827 7.460371 
1 1 1   -3   13   19 o   52.893   3.9824   37.541   5.4605   30.700   9.5264   40.888   6.6639   45.817   8.2658   54.934   4.6900 -9.117168 9.503645 
1 1 1   -3   13   20 o   21.436   6.1906   6.5606   3.6594   0.2502   7.2369   8.7283   4.2416   18.425   8.0245   24.538   6.5113 -6.112440 10.33391 
1 1 1   -3   13   21 o   39.418   4.5373   21.417   4.5855   14.821   7.7951   24.908   5.6704   30.565   9.0933   42.180   5.2622 -11.61473 10.50614 
1 1 1   -3   13   22 o   15.413   6.0675   2.3644   3.5859   6.5069   6.3176   0.3954   4.3556   21.777   8.1857   14.552   6.2814 7.224334 10.31798 
1 1 1   -3   13   23 o   29.781   7.0256   13.776   5.3758   14.537   6.6341   12.322   9.1738   29.765   8.2491   26.837   9.9077 2.927721 12.89232 
1 1 1   -3   13   25 o   24.105   5.9772   9.0877   3.7442   10.188   5.5663   8.1785   5.0600   24.322   7.7651   22.149   7.4243 2.172791 10.74326 
1 1 1   -3   14    1 o  112.425   3.2325  165.465   9.4906  164.161   14.014  166.570   12.899  111.809   4.7994  112.679   4.3834 -0.8699188 6.499895 
1 1 1   -3   14    2 o   91.371   4.7174  109.932   11.218   0.0000   0.0000  109.932   11.218  ?   ?    91.371   4.7174 0.000000 4.717391 
1 1 1   -3   14    5 o   64.925   3.3914   55.383   5.7303   64.585   10.463   51.440   6.8486   69.740   5.7976   62.455   4.2238 7.284370 7.173021 
1 1 1   -3   14    6 o   50.516   3.8373   33.671   5.0245   37.352   9.6243   32.292   5.8910   52.583   7.1976   49.347   4.6252 3.235836 8.555585 
1 1 1   -3   14    7 o   79.631   3.2009   83.095   6.6565   70.131   10.638   91.439   8.5337   72.671   5.6496   83.459   3.9153 -10.78834 6.873688 
1 1 1   -3   14    8 o   78.191   3.2234   80.136   6.5822   72.068   10.635   85.146   8.3800   73.671   5.5689   80.517   3.9853 -6.846329 6.848066 
1 1 1   -3   14    9 o   46.232   3.9978   28.289   4.7793   33.878   8.9348   26.049   5.6566   49.996   7.0380   44.178   4.9904 5.817390 8.627728 
1 1 1   -3   14   10 o   66.888   3.5134   58.877   6.1157   62.636   10.505   56.949   7.5219   68.520   5.9290   65.633   4.4141 2.886925 7.391669 
1 1 1   -3   14   11 o  232.158   3.8482  708.369   23.331  701.905   34.010  714.115   32.067  230.232   5.6564  232.432   5.2828 -2.200562 7.739727 
1 1 1   -3   14   12 o   39.173   4.9484   20.586   4.9493   1.1037   8.5850   30.285   6.0572   21.339   9.0010   47.629   4.9417 -26.29009 10.26831 
1 1 1   -3   14   13 o   38.467   4.7250   19.846   4.6469   28.807   9.6453   17.137   5.3028   45.417   8.4428   35.425   5.9425 9.992447 10.32442 
1 1 1   -3   14   14 o   97.321   3.4111  124.577   8.6695  109.005   13.499  135.509   11.310   90.260   5.7569  101.291   4.2756 -11.03111 7.171020 
1 1 1   -3   14   15 o   41.561   4.6058   23.178   4.9150   28.270   9.6116   21.375   5.7193   44.680   8.5489   39.608   5.6928 5.071373 10.27093 
1 1 1   -3   14   16 o   66.739   3.7805   59.117   6.5620   73.663   11.874   52.722   7.8735   73.547   6.2410   62.683   4.8475 10.86444 7.902381 
1 1 1   -3   14   17 o   44.154   4.2266   26.231   4.8141   26.266   9.2576   26.217   5.6361   42.340   8.6645   43.887   5.0072 -1.546982 10.00725 
1 1 1   -3   14   18 f  104.043   3.5009  143.922   9.5124  117.700   14.290  164.785   12.747   92.377   5.9553  110.752   4.4072 -18.37453 7.408687 
1 1 1   -3   14   19 o   36.859   4.6172   18.666   4.3468   16.310   8.0835   19.624   5.1557   32.411   9.1497   37.467   5.4272 -5.056732 10.63825 
1 1 1   -3   14   20 o   21.106   6.1626   6.4738   3.6086  -0.7249   6.9983   9.0809   4.2116   17.287   7.6940   24.790   6.4454 -7.503384 10.03698 
1 1 1   -3   14   22 o   20.216   8.0291   5.1802   6.3313   0.0000   0.0000   5.1802   6.3313  ?   ?    20.216   8.0291 0.000000 8.029121 
1 1 1   -3   14   23 f   12.481   5.4761  -0.0555   3.4262   1.5497   5.3169  -1.1956   4.4806   16.188   6.9638   13.241   6.0019 2.947250 9.193326 
1 1 1   -3   14   24 o   12.108   5.4108  -0.4868   3.4987   1.0787   5.3508  -1.6560   4.6242   15.609   6.8462   12.981   5.9642 2.628821 9.079797 
1 1 1   -3   15    2 o   40.236   4.0963   21.467   4.2443   33.784   8.8659   17.805   4.8342   50.027   6.9760   36.409   5.2348 13.61826 8.721686 
1 1 1   -3   15    3 o   29.156   5.3817   11.552   3.9467   9.8476   7.9539   12.109   4.5458   27.805   9.3085   29.750   6.0570 -1.945108 11.10560 
1 1 1   -3   15    4 o  141.065   3.1819  260.751   11.722  254.117   17.853  265.778   15.542  138.921   4.9209  142.237   4.1840 -3.316071 6.459157 
1 1 1   -3   15    5 o   43.209   4.2146   24.764   4.6952   15.478   8.5910   28.719   5.6066   33.425   9.4313   46.484   4.6823 -13.05865 10.52966 
1 1 1   -3   15    6 o  187.357   3.4872  460.479   17.062  444.758   25.130  473.925   23.240  183.599   5.2412  189.719   4.6907 -6.120193 7.033704 
1 1 1   -3   15    7 o  159.320   3.3688  332.937   14.016  306.724   20.424  356.272   19.270  152.468   5.1295  164.523   4.4851 -12.05496 6.813775 
1 1 1   -3   15    8 o  133.971   3.2507  235.399   11.373  217.176   17.111  249.822   15.223  128.267   5.1082  137.804   4.2299 -9.537323 6.632138 
1 1 1   -3   15    9 o   62.009   3.6867   50.686   5.9433   32.758   9.8598   60.918   7.4487   48.814   8.0126   67.907   4.2211 -19.09359 9.056444 
1 1 1   -3   15   10 o   98.335   3.3656  126.958   8.6429  103.290   13.097  145.217   11.503   88.066   5.7256  105.010   4.1947 -16.94459 7.097792 
1 1 1   -3   15   11 o   63.926   3.7387   53.945   6.2143   39.844   10.282   62.061   7.8002   53.952   7.5003   68.447   4.3868 -14.49456 8.688946 
1 1 1   -3   15   12 o   83.783   3.4704   92.331   7.5932   88.696   12.610   94.399   9.5108   81.332   5.9789   84.439   4.3276 -3.106537 7.380710 
1 1 1   -3   15   13 o   88.798   3.5469  103.871   8.2251   96.675   13.568  108.052   10.342   84.709   6.1760   90.359   4.3827 -5.649834 7.573061 
1 1 1   -3   15   14 o   59.422   4.0330   46.936   6.2214   45.723   11.285   47.465   7.4569   57.326   7.7358   59.529   4.8385 -2.202415 9.124310 
1 1 1   -3   15   15 o   25.309   6.1296   9.0236   4.0083   17.315   9.7170   7.3235   4.4002   34.162   10.150   22.925   6.8346 11.23692 12.23677 
1 1 1   -3   15   16 o   19.035   6.1135   4.9004   3.4463   6.3196   8.1853   4.5946   3.7995   23.818   9.2267   18.827   6.4329 4.991026 11.24787 
1 1 1   -3   15   17 o   68.901   4.5585   64.290   8.1559   0.0000   0.0000   64.290   8.1559  ?   ?    68.901   4.5585 0.000000 4.558453 
1 1 1   -3   15   18 o   57.019   3.9941   43.940   5.9100   21.190   9.0596   60.793   7.7976   36.629   9.4182   66.821   4.4945 -30.19184 10.43571 
1 1 1   -3   15   20 o   14.543   5.8433   1.8591   3.3930  -1.8613   6.1364   3.4975   4.0722   15.358   6.9858   17.134   6.5412 -1.775914 9.570177 
1 1 1   -3   15   21 o   37.794   4.5198   20.136   4.3726   11.887   6.4638   27.095   5.9372   26.725   8.3470   43.294   5.3662 -16.56948 9.923092 
1 1 1   -3   15   22 o   33.416   4.8961   16.207   4.1459   8.4582   5.9823   23.369   5.7510   22.640   8.0491   39.535   5.7378 -16.89423 9.884868 
1 1 1   -3   15   23 o   25.711   6.2631   10.541   4.1665  -1.1731   5.5903   25.178   6.2491   14.421   6.6007   40.273   6.1356 -25.85210 9.011974 
1 1 1   -3   16    1 o   37.817   4.4556   19.062   4.3160   19.999   8.4266   18.729   5.0252   37.897   8.6985   37.323   5.3050 0.5742111 10.18856 
1 1 1   -3   16    2 o   65.628   3.5253   56.659   6.0199   40.437   9.8246   66.411   7.6174   54.724   7.0376   70.974   4.1275 -16.25025 8.158703 
1 1 1   -3   16    3 o   19.968   6.3901   5.1770   3.7678   4.2788   8.1105   5.4242   4.2548   23.112   9.1165   20.642   6.8043 2.469559 11.37580 
1 1 1   -3   16    4 o   72.848   3.5226   69.637   6.7014   59.466   11.243   75.241   8.3459   66.614   6.5477   75.521   4.2490 -8.906975 7.805500 
1 1 1   -3   16    5 o   87.271   3.3449   99.910   7.6233   75.464   11.874  117.053   9.9431   75.210   6.0979   94.363   4.0349 -19.15308 7.311946 
1 1 1   -3   16    6 o   55.274   3.8690   40.345   5.5496   34.444   9.9141   43.037   6.6971   50.151   7.8253   56.981   4.5382 -6.830147 9.046004 
1 1 1   -3   16    7 o  136.861   3.2737  245.780   11.701  226.418   17.537  261.314   15.708  130.895   5.1301  140.879   4.2696 -9.983521 6.674389 
1 1 1   -3   16    8 o   64.512   3.5826   54.855   6.0120   55.787   10.940   54.452   7.1961   64.354   6.6027   64.138   4.3214 0.2165451 7.891184 
1 1 1   -3   16    9 o   46.434   4.2538   28.665   5.1009   30.193   10.464   28.189   5.8420   46.370   8.9657   45.898   4.9523 0.4711342 10.24253 
1 1 1   -3   16   10 f   63.751   3.7627   53.708   6.2366   47.463   11.403   56.373   7.4495   58.828   7.5999   65.178   4.4024 -6.349945 8.782884 
1 1 1   -3   16   11 o   65.789   3.8466   57.279   6.5801   49.663   11.503   60.983   8.0224   60.117   7.4891   67.710   4.5635 -7.593208 8.769942 
1 1 1   -3   16   12 o   85.504   3.5769   96.435   7.9870  104.315   14.111   92.720   9.6884   87.855   6.1898   83.495   4.4593 4.359154 7.628835 
1 1 1   -3   16   13 o   75.469   3.7013   75.352   7.2948   69.810   12.836   77.996   8.8657   71.166   6.9971   76.434   4.4609 -5.268623 8.298089 
1 1 1   -3   16   14 o   18.317   6.5635   4.0515   3.9853   5.3244   9.0706   3.7470   4.4365   23.853   9.5647   18.393   6.8702 5.460314 11.77634 
1 1 1   -3   16   15 o   21.931   6.4613   6.8094   3.9510  -3.3804   8.8030   9.3798   4.4214   18.421   8.3744   25.529   6.5875 -7.108137 10.65487 
1 1 1   -3   16   16 o   19.451   8.0843   2.5431   6.7719   1.6524   8.3366   4.2707   11.611   20.381   8.7424   24.417   10.391 -4.035923 13.57961 
1 1 1   -3   16   18 o   20.491   6.1984   6.1418   3.5997   1.5841   6.6800   8.0070   4.2733   18.193   7.8154   23.117   6.6937 -4.923691 10.29011 
1 1 1   -3   16   19 o   20.131   6.4693   6.0034   3.8588  -8.1712   6.1647   15.135   4.9480   12.562   6.0855   31.868   6.1684 -19.30516 8.665012 
1 1 1   -3   16   20 o   16.967   6.1519   3.8959   3.5135   4.4697   5.7830   3.5602   4.4236   19.098   7.6445   17.255   6.7553 1.843891 10.20162 
1 1 1   -3   16   21 o   13.699   5.7975   1.1223   3.5805  -2.0862   4.9809   4.5529   5.1504   13.303   6.1406   18.420   7.2651 -5.116323 9.512537 
1 1 1   -3   16   22 o   10.446   4.9675  -3.4889   3.6993 -12.2146   5.1159   6.0729   5.3554   9.5781   4.7981   19.631   7.4997 -10.05305 8.903223 
1 1 1   -3   17    1 o   57.189   3.8098   43.150   5.6574   44.510   10.314   42.565   6.7662   57.400   7.0273   56.663   4.6125 0.7368431 8.405835 
1 1 1   -3   17    2 o  122.679   3.3210  197.445   10.640  186.981   16.680  204.623   13.815  118.934   5.3704  124.704   4.2422 -5.770042 6.843756 
1 1 1   -3   17    3 o   40.685   4.7010   22.106   4.9028   8.7213   8.7904   28.149   5.9069   27.162   9.7462   45.914   5.0075 -18.75240 10.95739 
1 1 1   -3   17    4 o   46.638   4.3495   28.891   5.2364   38.886   10.716   25.756   6.0017   53.272   7.9458   43.811   5.3573 9.460567 9.583087 
1 1 1   -3   17    5 f   23.926   6.0807   7.8998   3.8073   25.626   9.7096   4.6790   4.1388   42.726   8.9868   19.539   6.7130 23.18705 11.21724 
1 1 1   -3   17    6 o   24.198   6.0557   8.0948   3.8176   3.3473   9.3414   9.0468   4.1829   23.513   9.6046   25.558   6.3058 -2.044716 11.48968 
1 1 1   -3   17    7 o   97.875   3.4127  125.932   8.7230  100.567   13.950  142.217   11.178   86.587   6.2105  103.851   4.1214 -17.26400 7.453635 
1 1 1   -3   17    8 o   66.542   3.6857   58.485   6.3799   59.166   11.209   58.159   7.7594   66.120   6.5787   66.167   4.5175 -0.4666901E-01 7.980401 
1 1 1   -3   17    9 o   69.161   3.8462   63.296   6.9193   40.049   11.331   77.120   8.7377   53.531   8.3801   76.210   4.4091 -22.67932 9.469258 
1 1 1   -3   17   10 o   34.129   5.6847   15.985   4.8884   18.544   10.344   15.249   5.5469   35.686   10.438   33.050   6.6569 2.636120 12.37997 
1 1 1   -3   17   11 f   37.514   5.2285   19.180   4.9830   26.833   10.607   17.013   5.6446   42.732   9.7240   34.929   6.4248 7.802670 11.65475 
1 1 1   -3   17   12 o   56.898   4.0483   43.281   5.9761   34.455   10.634   47.355   7.2250   48.728   8.6745   59.292   4.7047 -10.56416 9.868142 
1 1 1   -3   17   13 o   49.526   4.3483   33.113   5.5670   18.891   9.8822   39.724   6.7379   34.968   10.195   54.082   4.8212 -19.11400 11.27726 
1 1 1   -3   17   15 o   37.566   6.5287   20.376   6.1725   0.0000   0.0000   20.376   6.1725  ?   ?    37.566   6.5287 0.000000 6.528730 
1 1 1   -3   17   16 o   42.712   4.4000   25.122   4.8376   18.183   8.5942   28.340   5.8530   33.339   9.4423   45.026   5.0656 -11.68702 10.71525 
1 1 1   -3   17   17 f   15.194   7.0577  -3.6917   6.7352  -3.6917   6.7352   0.0000   0.0000   15.194   7.0577  ?   ?  0.000000 7.057720 
1 1 1   -3   17   18 o   16.377   5.9535   3.5229   3.2937   1.4177   6.0516   4.4090   3.9262   17.078   7.3877   17.947   6.5037 -0.8689289 9.842564 
1 1 1   -3   17   19 o   18.535   6.3601   5.0715   3.7145   3.2680   5.3553   6.7435   5.1564   17.617   7.2429   20.900   7.4683 -3.282925 10.40364 
1 1 1   -3   17   20 o   26.282   6.1442   10.862   4.1416   7.5007   5.8740   14.185   5.8403   21.334   7.9178   28.839   7.6347 -7.504829 10.99907 
1 1 1   -3   17   21 o   16.412   6.3650   3.6544   3.8987   6.1078   5.7087   1.5099   5.3372   19.629   7.6771   15.695   6.8617 3.934189 10.29666 
1 1 1   -3   18    1 o   45.689   4.4269   27.771   5.2159   17.225   10.024   31.686   6.1078   35.031   10.284   48.743   4.8631 -13.71242 11.37544 
1 1 1   -3   18    2 o   46.231   4.3107   28.413   5.1444   24.602   10.533   29.607   5.8953   41.591   9.8496   47.088   4.8641 -5.496937 10.98520 
1 1 1   -3   18    3 f  111.887   3.3816  164.493   9.8809  158.733   16.232  167.883   12.454  109.139   5.7151  112.837   4.2263 -3.697418 7.108000 
1 1 1   -3   18    4 o   79.865   3.6840   83.953   7.6836   38.134   12.006  115.739   9.9997   52.109   9.1565   93.687   4.0871 -41.57754 10.02729 
1 1 1   -3   18    5 o   66.192   3.8295   57.922   6.5915   40.929   11.588   66.050   8.0143   54.229   8.4586   70.571   4.3701 -16.34177 9.520748 
1 1 1   -3   18    6 o  126.127   3.4542  209.389   11.378  175.798   17.296  235.011   15.106  114.606   5.7978  133.315   4.3388 -18.70936 7.241549 
1 1 1   -3   18    7 o   14.811   6.0851   1.0643   3.7767   16.328   10.346  -1.2822   4.0566   33.825   10.560   13.248   5.8791 20.57722 12.08591 
1 1 1   -3   18    8 o   77.000   3.7418   78.332   7.5243   55.655   12.590   90.932   9.3846   63.293   7.7807   82.680   4.3617 -19.38719 8.919847 
1 1 1   -3   18    9 o   78.847   3.6543   82.241   7.5246   76.963   13.331   84.709   9.1156   74.770   6.9049   79.676   4.3979 -4.905983 8.186541 
1 1 1   -3   18   10 o   85.034   3.5998   95.863   7.9940   85.771   13.421  101.411   9.9519   78.824   6.5801   87.037   4.3925 -8.213097 7.911509 
1 1 1   -3   18   11 o   29.313   10.602   12.160   10.427  -1.9962   16.126   22.331   13.669   25.328   11.442   37.205   12.193 -11.87776 16.72055 
1 1 1   -3   18   13 f   11.427   5.1221  -1.1431   3.1607 -12.5094   7.7056   1.1561   3.4657   13.542   6.6143   14.121   5.8185 -0.5790091 8.809341 
1 1 1   -3   18   14 f   27.124   6.4048   10.838   4.4643   10.859   8.1608   10.829   5.3331   26.658   9.4092   26.755   7.3889 -0.9625053E-01 11.96370 
1 1 1   -3   18   15 o   33.457   5.3582   16.024   4.5237   13.126   7.7063   17.547   5.5877   28.295   9.1476   34.402   6.4566 -6.107454 11.19669 
1 1 1   -3   18   16 o   38.331   4.7766   20.779   4.6777   9.3598   6.7895   31.097   6.4537   24.254   8.5800   46.510   5.4147 -22.25634 10.14573 
1 1 1   -3   18   17 o   25.033   8.7332   10.593   7.0176   10.593   7.0176   0.0000   0.0000   25.033   8.7332  ?   ?  0.000000 8.733209 
1 1 1   -3   18   18 o   27.576   7.3103   12.538   5.3497   7.9848   10.027   14.350   6.3252   22.815   9.6813   28.881   8.0727 -6.066345 12.60545 
1 1 1   -3   18   19 o   26.822   5.9487   11.288   4.0577   8.0914   6.1022   13.823   5.4328   21.691   8.0661   28.598   7.2611 -6.906895 10.85294 
1 1 1   -3   18   20 o   20.349   6.5774   6.8460   3.9844   6.5745   5.7718   7.0932   5.5069   19.937   7.7410   20.416   7.6487 -0.4796944 10.88237 
1 1 1   -3   19    1 f   74.113   3.6966   72.341   7.1548   49.531   12.317   83.958   8.7899   59.897   8.0802   79.626   4.2423 -19.72873 9.126180 
1 1 1   -3   19    2 o   67.227   3.8819   59.794   6.7864   42.502   11.873   68.183   8.2704   55.199   8.5102   71.664   4.4410 -16.46526 9.599290 
1 1 1   -3   19    3 o   89.401   3.5606  105.304   8.3131  108.841   14.547  103.589   10.130   89.864   6.2372   88.465   4.3848 1.399010 7.624238 
1 1 1   -3   19    4 o   17.896   6.5285   3.5907   3.9656  -5.4797   9.2219   5.6484   4.3924   18.454   8.4583   20.848   6.9155 -2.393480 10.92558 
1 1 1   -3   19    5 o   20.345   6.8301   5.3383   4.2825 -24.3539   9.9974   12.011   4.7393   13.886   6.9175   29.302   6.3746 -15.41627 9.406780 
1 1 1   -3   19    6 o   51.201   4.4362   35.110   5.8731   19.620   10.771   41.664   7.0062   36.348   10.657   55.671   4.8680 -19.32264 11.71608 
1 1 1   -3   19    7 o  103.392   3.5514  141.499   9.5892  128.651   15.665  149.198   12.127   97.072   6.2122  105.791   4.3893 -8.719681 7.606366 
1 1 1   -3   19    8 f   81.512   4.7521   89.542   10.072   0.0000   0.0000   89.542   10.072  ?   ?    81.512   4.7521 0.000000 4.752146 
1 1 1   -3   19   10 o   16.089   6.1246   2.7285   3.5635   0.2879   9.0268   3.1791   3.8786   20.309   8.9001   16.984   6.4075 3.324974 10.96668 
1 1 1   -3   19   11 o   48.293   4.3786   31.788   5.4622   26.215   9.3346   34.691   6.7357   41.217   8.9302   50.030   5.2327 -8.813572 10.35040 
1 1 1   -3   19   12 o   63.585   6.7775   58.551   11.081   58.551   11.081   0.0000   0.0000   63.585   6.7775  ?   ?  0.000000 6.777541 
1 1 1   -3   19   13 o   33.113   9.3727   18.271   8.4708   18.271   8.4708   0.0000   0.0000   33.113   9.3727  ?   ?  0.000000 9.372738 
1 1 1   -3   19   14 o   28.870   6.1589   12.474   4.5019   0.2527   7.2301   20.212   5.7534   17.651   7.8401   36.935   6.1833 -19.28368 9.985032 
1 1 1   -3   19   15 o   24.732   6.3511   9.4224   4.1234   0.4885   6.4180   15.702   5.3808   16.755   7.4170   31.883   6.6764 -15.12832 9.979254 
1 1 1   -3   19   16 o   20.242   6.5945   6.3453   4.0007   0.1508   6.0224   11.238   5.3523   15.946   7.1143   26.085   7.4735 -10.13903 10.31824 
1 1 1   -3   19   17 o   35.539   7.6872   21.370   6.9270   21.370   6.9270   0.0000   0.0000   35.539   7.6872  ?   ?  0.000000 7.687164 
1 1 1   -3   19   19 o   29.434   6.1261   13.975   4.5558   4.0151   6.1925   25.725   6.7262   17.821   7.5864   39.398   6.7820 -21.57768 10.17590 
1 1 1   -3   20    1 o   27.518   6.2067   10.596   4.3541   2.1254   9.8957   12.630   4.8487   22.929   9.6674   30.050   6.3760 -7.120846 11.58064 
1 1 1   -3   20    2 o   87.208   3.6473  100.532   8.3064   83.185   13.880  110.212   10.368   77.850   6.8984   91.072   4.3593 -13.22203 8.160414 
1 1 1   -3   20    3 o   79.304   3.7368   83.289   7.7391   50.280   12.385  104.435   9.9127   59.624   8.1685   88.608   4.2838 -28.98358 9.223660 
1 1 1   -3   20    4 o   50.722   4.2618   34.512   5.5930   22.940   9.7181   40.243   6.8391   39.215   9.5729   54.594   4.8473 -15.37932 10.73019 
1 1 1   -3   20    5 o   29.483   6.1386   12.292   4.5728   15.091   9.0973   11.345   5.2896   31.764   9.8995   28.036   7.1901 3.727709 12.23504 
1 1 1   -3   20    7 o   16.729   6.2924   3.0767   3.7344   6.5336   11.325   2.6550   3.9556   25.662   10.539   16.497   6.4076 9.164675 12.33435 
1 1 1   -3   20    8 o   38.272   4.8493   20.203   4.7381   26.363   9.7586   18.302   5.4198   41.241   9.2845   35.911   5.9900 5.329853 11.04908 
1 1 1   -3   20    9 o   46.482   4.3744   29.521   5.2475   31.617   10.018   28.728   6.1601   45.334   8.7792   45.390   5.2964 -0.5602264E-01 10.25308 
1 1 1   -3   20   10 o   31.844   5.9131   14.649   4.7364  -6.3407   7.8297   26.764   5.9482   15.601   7.3616   43.621   5.3326 -28.01994 9.090082 
1 1 1   -3   20   11 o   38.436   5.2274   20.983   5.1109   10.004   8.5280   27.136   6.3845   25.471   9.5230   43.418   5.7738 -17.94716 11.13660 
1 1 1   -3   20   12 o   16.099   6.0880   3.1131   3.5065   15.369   6.8497  -1.2390   4.0819   30.620   8.3400   12.795   5.7707 17.82502 10.14186 
1 1 1   -3   20   13 o   17.738   6.3343   4.3904   3.7088   4.8105   6.3914   4.1772   4.5539   19.778   7.9942   18.011   6.9074 1.767597 10.56500 
1 1 1   -3   20   14 f   41.552   4.4146   24.443   4.7171   14.010   6.7571   34.361   6.5881   28.397   8.4703   48.560   5.2801 -20.16288 9.981282 
1 1 1   -3   20   15 o   16.619   6.3830   3.6651   3.8922   1.7737   5.5532   5.4915   5.4569   16.318   7.0681   19.316   7.5195 -2.997917 10.31989 
1 1 1   -3   20   16 o   35.175   5.1540   18.570   4.5941   13.352   6.4180   24.052   6.5789   26.797   8.3088   38.376   6.8140 -11.57903 10.74560 
1 1 1   -3   20   17 o   16.037   6.3766   3.4015   3.9976   0.0401   5.8323   6.3801   5.4901   15.041   6.8294   19.566   7.5630 -4.525620 10.19015 
1 1 1   -3   21    1 o   35.379   5.2655   17.274   4.7167   12.648   9.6877   18.712   5.3999   29.614   10.265   36.636   5.8401 -7.021976 11.81004 
1 1 1   -3   21    2 o   30.795   9.0465   14.229   7.7553   11.450   9.6898   19.183   12.936   28.495   10.232   34.877   11.870 -6.382248 15.67118 
1 1 1   -3   21    4 o   46.956   4.7090   30.118   5.6967   10.201   13.258   34.627   6.3087   28.614   11.532   50.306   4.8627 -21.69184 12.51524 
1 1 1   -3   21    5 o   54.410   3.9940   39.969   5.6355   43.365   10.674   38.657   6.6356   54.388   7.7330   53.102   4.8381 1.286701 9.121767 
1 1 1   -3   21    6 o   22.136   6.3504   7.1071   3.8622   3.0385   9.5261   7.9074   4.2251   21.974   9.3833   23.256   6.6323 -1.282230 11.49060 
1 1 1   -3   21    7 o   26.786   6.2808   10.533   4.3173  -3.0547   8.6134   15.092   4.9893   17.882   8.1880   32.258   6.1470 -14.37606 10.23860 
1 1 1   -3   21    8 o   39.545   4.9618   21.943   5.0113   7.1593   9.3445   27.911   5.9374   23.857   9.6579   44.511   5.2061 -20.65421 10.97173 
1 1 1   -3   21    9 o   29.212   5.8170   12.532   4.2817   8.9902   8.0878   13.911   5.0469   24.384   9.2400   30.396   6.5511 -6.011234 11.32674 
1 1 1   -3   21   10 o   28.072   5.7372   11.674   4.0639   21.752   7.0083   6.5679   4.9882   37.242   7.4658   20.996   7.3608 16.24587 10.48423 
1 1 1   -3   21   11 o   19.713   6.5892   5.8471   3.9855  -3.8832   6.6049   11.419   4.9979   14.647   6.8642   26.786   7.0490 -12.13916 9.839002 
1 1 1   -3   21   12 o   30.420   8.4169   16.030   6.9127   16.030   6.9127   0.0000   0.0000   30.420   8.4169  ?   ?  0.000000 8.416916 
1 1 1   -3   21   13 o   39.422   4.7528   22.561   4.7944   9.8345   6.7519   35.504   6.8092   23.543   8.5292   48.834   5.4313 -25.29101 10.11172 
1 1 1   -3   21   14 o   28.515   6.1047   12.929   4.4089   13.600   6.4260   12.333   6.0604   27.071   8.3009   25.976   8.0773 1.094744 11.58222 
1 1 1   -3   21   15 o   31.878   5.6897   15.917   4.5629   4.9136   6.3066   28.003   6.6098   18.522   7.7585   41.773   6.2511 -23.25113 9.963448 
1 1 1   -3   22    1 o   40.200   4.9297   22.334   5.0669   14.295   10.482   24.785   5.7881   30.250   10.665   42.164   5.3792 -11.91401 11.94489 
1 1 1   -3   22    2 o   47.971   4.1880   31.304   5.1940   35.349   10.215   29.893   6.0319   48.327   8.3987   46.452   5.0539 1.874931 9.802007 
1 1 1   -3   22    3 o   40.427   4.8194   22.661   4.9879   6.6839   9.2423   29.226   5.9248   23.893   9.6287   45.860   5.0295 -21.96698 10.86312 
1 1 1   -3   22    4 o   35.045   5.2499   17.352   4.6568   15.251   9.0253   18.114   5.4364   30.449   9.9040   35.374   6.1055 -4.924982 11.63472 
1 1 1   -3   22    5 o   14.634   5.9494   1.6696   3.5628  -2.2790   8.0569   2.6294   3.9723   17.444   7.9615   16.172   6.3797 1.271667 10.20224 
1 1 1   -3   22    6 o   15.222   6.2023   1.9015   3.8831 -11.2514   7.4230   6.8568   4.5562   13.255   6.4781   21.447   7.0399 -8.191700 9.566891 
1 1 1   -3   22    7 o   24.635   6.3800   9.2400   4.1372   0.7908   7.2492   13.321   5.0383   17.926   7.9117   29.489   6.6952 -11.56295 10.36434 
1 1 1   -3   22    8 o   22.254   6.3705   7.6065   3.8905   6.5561   6.4880   8.1963   4.8616   21.325   8.2276   22.808   7.2543 -1.482403 10.96900 
1 1 1   -3   22    9 o   27.291   8.8312   13.130   7.1813   13.130   7.1813   0.0000   0.0000   27.291   8.8312  ?   ?  0.000000 8.831233 
1 1 1   -3   22   10 o   14.360   5.9403   1.7100   3.6314   0.5600   5.8589   2.4274   4.6275   15.944   7.0710   16.108   6.6878 -0.1632595 9.732681 
1 1 1   -3   22   11 o   27.481   6.0319   11.838   4.2102   3.1657   6.0371   20.049   5.8745   17.607   7.4930   35.468   6.5846 -17.86103 9.975058 
1 1 1   -3   22   12 o   15.348   6.3286   2.5283   4.1034  -2.5813   6.0377   6.9147   5.5940   14.025   6.5693   20.288   7.6853 -6.263613 10.11042 
1 1 1   -3   22   13 o   45.484   4.5184   30.360   5.2960   17.418   7.0404   47.229   8.0378   29.944   8.5689   55.150   5.6611 -25.20592 10.27007 
1 1 1   -3   22   14 o   16.411   6.4609   3.8693   4.0662   3.2182   6.0502   4.4056   5.4914   16.971   7.3642   17.570   7.2894 -0.5990906 10.36178 
1 1 1   -3   23    1 o   56.936   3.9784   44.308   5.8783   18.479   9.4590   60.559   7.5031   32.682   10.079   66.316   4.3566 -33.63390 10.98063 
1 1 1   -3   23    2 o   20.086   6.4200   5.9231   3.8041   4.8321   7.8585   6.2570   4.3474   21.150   8.7428   20.639   6.8816 0.5111942 11.12622 
1 1 1   -3   23    3 o   11.046   5.1053  -2.2113   3.4603  -6.9797   6.3336  -0.1825   4.1313   13.222   6.3450   13.656   6.0019 -0.4339180 8.733946 
1 1 1   -3   23    4 o   31.194   5.5120   14.254   4.3261   12.907   6.8670   15.141   5.5705   27.716   8.5947   31.181   7.0111 -3.465300 11.09162 
1 1 1   -3   23    5 o   37.671   4.9234   20.351   4.7277   12.553   6.9524   27.058   6.4480   27.060   8.6824   42.692   5.9448 -15.63135 10.52256 
1 1 1   -3   23    6 o   17.491   6.2989   4.3026   3.6748  -1.4354   5.8413   8.0610   4.7275   14.874   6.7850   22.454   7.1548 -7.579223 9.860419 
1 1 1   -3   23    7 o   40.109   4.5510   22.989   4.6826   10.658   6.7132   34.673   6.5349   24.698   8.5459   48.713   5.2181 -24.01485 10.01302 
1 1 1   -3   23    8 o   25.781   6.3182   10.562   4.2208   5.0212   5.8315   16.658   6.1169   19.042   7.6572   31.446   7.5450 -12.40413 10.74986 
1 1 1   -3   23    9 f   12.594   5.6098  -0.1939   3.7286  -1.0330   5.7696   0.4078   4.8860   14.582   6.6860   14.496   6.4416 0.8567238E-01 9.284230 
1 1 1   -3   23   10 o   13.661   5.9016   1.0496   3.8512  -7.5909   5.9178   7.3972   5.0722   11.851   5.7902   20.652   7.4042 -8.801684 9.399380 
1 1 1   -3   23   11 o   16.067   6.4174   3.4919   4.0656   0.3201   5.9275   6.3097   5.5869   15.163   6.8850   19.331   7.5851 -4.168093 10.24387 
1 1 1   -3   23   12 o   27.379   6.4599   12.648   4.5442   9.8056   6.5171   15.338   6.3396   22.207   8.3205   28.142   8.1543 -5.935169 11.64998 
1 1 1   -3   24    1 o   16.375   5.9684   3.5857   3.3134   9.2193   6.1235   1.2535   3.9399   23.679   8.1638   14.438   6.0943 9.241464 10.18760 
1 1 1   -3   24    2 o   11.550   5.1756  -0.7635   3.2248  -3.7641   5.4149   0.8856   4.0143   13.129   6.1725   14.160   6.0701 -1.031917 8.657134 
1 1 1   -3   24    3 o   15.624   6.1514   2.8035   3.6862  -1.1967   5.8307   5.4669   4.7577   14.924   6.7965   19.272   7.1311 -4.348017 9.851109 
1 1 1   -3   24    4 o   21.184   6.6049   7.1549   4.0493   3.0481   5.7230   11.272   5.7301   17.478   7.3595   25.613   7.8360 -8.134630 10.75011 
1 1 1   -3   24    5 o   17.651   6.3083   4.6439   3.6791   2.3766   5.7031   6.2602   4.8151   16.800   7.2193   19.848   7.2009 -3.048021 10.19664 
1 1 1   -3   24    6 o   12.467   5.5538  -0.2019   3.6552  -3.0373   5.4963   2.0465   4.8944   13.232   6.2205   15.688   6.7131 -2.455295 9.152066 
1 1 1   -3   24    7 o   24.315   6.6238   9.9319   4.3203  -0.7724   6.0551   21.031   6.1659   14.843   6.8219   35.507   6.8981 -20.66376 9.701605 
1 1 1   -3   24    8 o   16.620   6.3595   4.0889   3.8546   6.3862   5.6664   2.1101   5.2588   19.421   7.6329   15.746   6.8491 3.675176 10.25537 
1 1 1   -3   24    9 o   20.638   6.8417   7.4359   4.2994   3.3906   6.0495   11.565   6.1116   17.054   7.3819   24.272   8.1593 -7.218189 11.00305 
1 1 1   -3   25    1 o   22.678   6.4188   8.3574   3.9729   5.0734   5.6478   11.574   5.5897   18.803   7.5446   25.660   7.7154 -6.857010 10.79111 
1 1 1   -3   25    2 o   16.641   6.3184   3.9270   3.7865  -3.8283   5.2798   12.139   5.4332   12.583   5.9693   26.290   7.5289 -13.70760 9.608214 
1 1 1   -3   25    3 o   15.652   6.1231   3.2330   3.6321   2.9373   5.1950   3.5158   5.0800   16.507   6.9845   16.904   7.0119 -0.3970280 9.896938 
1 1 1   -3   25    4 o   20.079   6.5937   6.7886   3.9968   2.7454   5.3942   11.710   5.9514   16.357   7.0247   24.852   8.0392 -8.495497 10.67596 
1 1 1   -3   25    5 o   20.249   6.7357   7.0410   4.1659   9.8876   6.2304   4.7393   5.6025   22.577   8.1912   17.921   7.3927 4.656424 11.03393 
1 1 1   -3   25    6 o   18.783   6.6357   5.9538   4.0597   3.3876   5.7517   8.5013   5.7308   16.846   7.2449   21.235   7.8326 -4.388388 10.66947 
1 1 1   -3   26    1 o   23.505   6.5774   9.4531   4.1964  -0.4976   5.5235   23.038   6.4537   14.282   6.5461   36.737   6.9820 -22.45509 9.570776 
1 1 1   -3   26    2 o   20.395   6.5232   7.1444   3.9268   0.2612   5.3872   14.948   5.7360   14.514   6.5800   28.525   7.5732 -14.01099 10.03241 
1 1 1   -2  -26    1 o   34.614   5.5296   18.283   4.8302   23.550   7.0091   13.520   6.6656   37.302   7.4558   26.844   8.4897 10.45836 11.29881 
1 1 1   -2  -26    2 o   13.076   5.7631   0.2020   3.8334   0.0347   5.2345   0.3954   5.6294   14.666   6.5816   15.302   6.8489 -0.6352091 9.498643 
1 1 1   -2  -26    3 o   15.213   6.8737  -0.1490   5.8221   0.0000   0.0000  -0.1490   5.8221  ?   ?    15.213   6.8737 0.000000 6.873702 
1 1 1   -2  -26    4 o   14.930   6.2261   1.9860   4.0358   8.9254   5.8143  -4.4656   5.6062   22.660   7.9468   12.829   6.1049 9.831244 10.02106 
1 1 1   -2  -26    5 o   18.906   6.6607   5.5386   4.0876   9.2676   5.8438   1.9662   5.7198   23.076   7.9740   16.541   7.1689 6.535397 10.72276 
1 1 1   -2  -26    6 o   14.137   6.0252   1.2280   3.9142   2.3296   5.5714   0.1543   5.5003   16.700   7.1547   15.153   6.7770 1.546658 9.854807 
1 1 1   -2  -26    7 o   15.981   6.4407   2.9142   4.1358   8.3653   6.1903  -1.4808   5.5584   22.155   8.1453   14.268   6.5496 7.886826 10.45197 
1 1 1   -2  -26    8 o   26.862   6.2375   11.402   4.2917   20.741   6.3221   3.4190   5.8448   35.749   7.0223   17.737   7.4513 18.01220 10.23888 
1 1 1   -2  -26    9 o   11.623   5.3170  -1.4087   3.6195  -0.0603   4.8349  -3.1278   5.4593   14.267   6.3693   13.294   6.2334 0.9731903 8.911922 
1 1 1   -2  -26   10 o   29.037   6.6538   13.583   4.9375   20.867   6.0059  -1.6059   8.6726   36.272   6.5828   17.118   7.9703 19.15453 10.33722 
1 1 1   -2  -26   12 f   23.838   7.2386   9.5513   4.9025   20.956   8.8553   4.5111   5.8869   32.640   9.6878   18.601   7.6144 14.03947 12.32206 
1 1 1   -2  -26   13 o   34.368   5.0251   17.447   4.3769   22.052   6.3439   13.263   6.0466   37.044   6.8085   27.449   7.9666 9.595505 10.47957 
1 1 1   -2  -25    1 o   10.750   5.0994  -3.6935   3.8507  -1.9147   5.0169  -6.2441   6.0075   13.549   6.2205   12.845   6.1682 0.7034054 8.760191 
1 1 1   -2  -25    2 f   36.414   5.0001   19.162   4.6294   24.540   6.3656   13.126   6.7447   40.252   6.2590   27.584   8.5119 12.66808 10.56538 
1 1 1   -2  -25    3 o   24.147   6.3794   9.0328   4.0831   13.241   5.5021   3.8754   6.0914   28.686   7.3203   18.761   7.7203 9.925400 10.63907 
1 1 1   -2  -25    4 o   22.036   8.2914   7.4079   6.4850   0.0000   0.0000   7.4079   6.4850  ?   ?    22.036   8.2914 0.000000 8.291435 
1 1 1   -2  -25    5 o   33.223   8.2700   18.347   7.1472   0.0000   0.0000   18.347   7.1472  ?   ?    33.223   8.2700 0.000000 8.270049 
1 1 1   -2  -25    6 o   43.596   6.5541   28.780   7.2310   0.0000   0.0000   28.780   7.2310  ?   ?    43.596   6.5541 0.000000 6.554074 
1 1 1   -2  -25    7 o   19.313   7.2209   5.1738   4.9034   5.1738   4.9034   0.0000   0.0000   19.313   7.2209  ?   ?  0.000000 7.220915 
1 1 1   -2  -25    9 o   23.929   6.2038   8.7674   3.9091   8.5885   5.2941   8.9819   5.7965   23.203   7.5872   23.595   7.9462 -0.3917847 10.98668 
1 1 1   -2  -25   10 o   15.544   6.0995   2.6733   3.6131   4.5663   5.0293   0.6542   5.1942   18.699   7.2356   15.531   6.7803 3.167829 9.915937 
1 1 1   -2  -25   11 o   24.752   6.0191   9.3499   3.8532   14.236   5.4028   4.2916   5.4970   29.984   7.0231   18.688   7.4627 11.29602 10.24769 
1 1 1   -2  -25   12 o   14.649   6.0305   1.7930   3.7185   0.7572   4.9360   3.1522   5.6542   15.219   6.6277   17.772   7.3869 -2.553189 9.924323 
1 1 1   -2  -25   13 o   23.131   7.9990   8.8477   5.8810   0.0000   0.0000   8.8477   5.8810  ?   ?    23.131   7.9990 0.000000 7.999014 
1 1 1   -2  -25   14 o   23.155   6.2071   8.3713   3.8300   10.984   5.2006   5.2750   5.6617   25.803   7.3581   19.450   7.6344 6.353214 10.60307 
1 1 1   -2  -25   15 o   28.061   5.8812   12.065   4.1720   19.189   6.0330   5.5361   5.7756   34.690   6.9022   19.647   7.7111 15.04374 10.34893 
1 1 1   -2  -25   16 o   29.051   5.6401   12.783   4.1246   25.255   6.0671   2.0657   5.6243   40.875   5.8506   16.690   7.1705 24.18506 9.254499 
1 1 1   -2  -25   17 o   13.565   5.8156   0.8552   3.6856  -2.8743   5.0281   5.1860   5.4183   12.911   6.0307   19.088   7.4755 -6.177000 9.604801 
1 1 1   -2  -24    1 o   54.433   4.7801   41.519   6.7262   70.770   10.998   24.038   8.5018   69.745   6.0992   38.370   8.6867 31.37540 10.61410 
1 1 1   -2  -24    2 o   34.350   8.4372   19.070   7.5137   0.0000   0.0000   19.070   7.5137  ?   ?    34.350   8.4372 0.000000 8.437181 
1 1 1   -2  -24    3 o   12.104   5.3919  -0.7961   3.4449   0.7771   4.0982  -4.5842   6.3595   14.477   6.1675   14.334   6.7230 0.1434317 9.123480 
1 1 1   -2  -24    4 o   34.072   7.2769   17.759   6.2783   17.759   6.2783   0.0000   0.0000   34.072   7.2769  ?   ?  0.000000 7.276913 
1 1 1   -2  -24    6 o   26.523   6.2719   10.470   4.2759   17.835   5.7358   1.2575   6.4151   34.641   6.5810   17.678   7.6269 16.96271 10.07366 
1 1 1   -2  -24    7 o   11.286   5.1503  -1.7121   3.3703  -0.8486   4.0988  -3.5145   5.9221   13.202   5.8813   14.301   6.6341 -1.098308 8.865722 
1 1 1   -2  -24    8 o   14.345   5.8477   1.5557   3.4536   4.8989   4.3562  -4.1017   5.6666   19.056   6.8585   13.652   6.3852 5.403937 9.370705 
1 1 1   -2  -24    9 o   18.625   6.1494   4.9152   3.4746   4.6019   4.4340   5.4138   5.5931   18.744   6.8933   20.330   7.6887 -1.586246 10.32635 
1 1 1   -2  -24   10 o   33.144   4.6749   15.432   3.9341   22.454   5.2777   6.6518   5.9018   39.771   5.2064   21.675   7.9556 18.09563 9.507803 
1 1 1   -2  -24   11 o   21.650   6.2217   6.9875   3.7044   11.987   4.8768   0.1681   5.6957   28.084   6.7360   16.066   7.0546 12.01782 9.754037 
1 1 1   -2  -24   12 o   39.730   4.3375   21.940   4.4273   32.534   6.0527   9.7480   6.4929   48.091   4.8873   24.816   8.4097 23.27518 9.726683 
1 1 1   -2  -24   13 o   12.350   5.3287   0.1631   3.1324   1.4349   3.9902  -1.8793   5.0565   14.864   6.1941   13.879   6.3240 0.9847450 8.852106 
1 1 1   -2  -24   14 o   31.705   4.7138   14.260   3.7842   17.281   5.0234   10.296   5.7539   34.299   5.8159   25.361   7.8679 8.938656 9.784103 
1 1 1   -2  -24   15 o   18.633   6.2042   5.0503   3.5341   5.6956   4.7557   4.2544   5.2815   19.881   7.1650   18.687   7.3612 1.194305 10.27249 
1 1 1   -2  -24   16 o   38.352   4.3852   20.707   4.3131   33.991   6.3445   9.2933   5.8811   48.686   5.0641   23.888   8.0041 24.79796 9.471607 
1 1 1   -2  -24   17 o   21.614   6.3312   7.2298   3.8034   5.1637   4.9752   10.135   5.8998   19.177   7.2518   24.664   8.0068 -5.486801 10.80265 
1 1 1   -2  -24   18 o   10.920   5.0527  -2.0286   3.4021   4.2331   4.8430  -8.1288   4.7802   18.049   7.0678   10.394   5.1044 7.655137 8.718310 
1 1 1   -2  -24   19 o   20.272   7.6465   6.2011   5.5228   0.0000   0.0000   6.2011   5.5228  ?   ?    20.272   7.6465 0.000000 7.646547 
1 1 1   -2  -23    1 o   15.728   6.4942   1.6005   4.3291   1.6005   4.3291   0.0000   0.0000   15.728   6.4942  ?   ?  0.000000 6.494230 
1 1 1   -2  -23    3 o   9.0440   4.3693  -4.6933   3.1243  -5.4115   3.4498  -1.4173   7.3676   9.3752   4.5442   17.486   7.8303 -8.111051 9.053392 
1 1 1   -2  -23    4 o   19.062   6.4442   4.9180   3.8124   4.9902   4.3738   4.6897   7.7785   19.499   6.8877   21.778   8.8133 -2.279337 11.18546 
1 1 1   -2  -23    5 o   12.693   5.5677  -0.4959   3.5400  -0.0169   4.0124  -2.1781   7.5198   13.903   6.0150   17.302   7.8152 -3.399182 9.861927 
1 1 1   -2  -23    6 o   33.673   5.4821   15.958   4.6549   25.961   5.8714  -0.9664   7.6376   43.200   5.3166   18.080   8.0430 25.11964 9.641375 
1 1 1   -2  -23    7 o   41.972   4.4538   24.085   4.8073   22.083   5.7618   28.673   8.7210   39.597   5.7391   43.926   7.8926 -4.328373 9.758619 
1 1 1   -2  -23    8 o   23.092   6.3786   7.7412   3.9740   11.401   4.6712  -1.8484   7.5610   27.951   6.5189   17.508   7.8789 10.44346 10.22614 
1 1 1   -2  -23    9 o   13.669   5.7987   0.5054   3.5955  -1.2139   4.0984   6.2500   7.4914   13.094   5.8536   22.747   8.8228 -9.652577 10.58798 
1 1 1   -2  -23   10 o   11.004   5.0694  -2.2415   3.3707  -1.7117   3.8493  -3.9830   6.9793   12.284   5.5660   15.689   7.2512 -3.405242 9.141116 
1 1 1   -2  -23   11 o   33.014   5.0439   15.275   4.2107   21.484   5.1126   2.1829   7.4238   39.224   5.1126   19.579   8.3201 19.64504 9.765360 
1 1 1   -2  -23   12 o   29.698   5.1894   12.486   3.8782   13.920   4.6517   9.2163   7.0233   31.046   5.9540   24.944   8.7348 6.102037 10.57108 
1 1 1   -2  -23   13 o   25.050   5.8178   9.1382   3.7331   17.122   4.7251  -4.1217   6.0893   34.749   5.3809   14.337   6.6767 20.41116 8.575092 
1 1 1   -2  -23   14 o   26.117   5.3315   9.8089   3.5133   6.4756   4.3745   15.865   5.8964   21.116   6.8965   32.394   7.1604 -11.27755 9.941521 
1 1 1   -2  -23   15 o   19.758   5.8724   5.6791   3.2521   6.2921   4.0889   4.6236   5.3653   20.749   6.6586   19.453   7.4885 1.295773 10.02069 
1 1 1   -2  -23   16 o   23.238   5.5237   7.9081   3.3029   2.6332   4.0741   18.023   5.6415   16.230   6.4424   34.838   6.4379 -18.60788 9.107808 
1 1 1   -2  -23   17 o   38.693   4.1398   20.710   4.1183   33.328   6.0482   9.8038   5.6232   48.726   4.8160   24.960   7.7837 23.76627 9.153121 
1 1 1   -2  -23   18 o   14.115   5.6924   1.7301   3.2328   0.5560   4.3843   3.1291   4.7858   14.574   6.2964   17.290   6.9424 -2.715892 9.372342 
1 1 1   -2  -23   19 o   31.319   5.1892   14.254   4.0957   17.303   5.5245   10.533   6.1028   33.652   6.5218   25.265   8.1376 8.386967 10.42851 
1 1 1   -2  -23   20 o   23.285   5.9726   8.2935   3.6496   14.562   5.0298   1.3246   5.3036   30.693   6.4786   16.067   6.9333 14.62572 9.489067 
1 1 1   -2  -22    1 o   40.359   4.8777   22.313   5.0367   21.854   5.8588   23.611   9.8597   39.544   5.8498   39.143   9.6957 0.4009933 11.32367 
1 1 1   -2  -22    2 o   23.701   9.4924   5.6255   8.9225   0.0000   0.0000   5.6255   8.9225  ?   ?    23.701   9.4924 0.000000 9.492420 
1 1 1   -2  -22    3 o   58.780   4.1019   46.391   6.2571   59.330   7.8919   24.489   10.267   66.288   4.5870   39.931   9.8961 26.35701 10.90752 
1 1 1   -2  -22    4 o   58.615   3.9405   46.013   5.9968   43.606   7.0931   52.044   11.229   56.697   4.8367   60.655   7.2313 -3.957565 8.699792 
1 1 1   -2  -22    5 o   66.618   3.8088   59.271   6.5988   60.362   8.2312   57.307   11.039   66.823   4.7477   64.041   6.6998 2.781845 8.211450 
1 1 1   -2  -22    6 o   29.403   5.7461   12.150   4.2540   10.403   4.8840   17.643   8.6593   26.870   6.9185   34.157   9.4079 -7.287304 11.67797 
1 1 1   -2  -22    7 o   29.280   5.7490   12.056   4.2390   13.583   4.8660   7.2492   8.6331   30.954   6.2351   24.792   9.5100 6.161758 11.37176 
1 1 1   -2  -22    8 o   63.606   3.6217   53.952   5.9911   55.828   7.4010   50.385   10.204   64.378   4.4290   60.026   6.6197 4.351696 7.964691 
1 1 1   -2  -22    9 o   56.323   3.7166   42.405   5.4360   42.461   6.5986   42.287   9.5892   56.041   4.5479   54.776   6.8534 1.264835 8.225129 
1 1 1   -2  -22   10 o   30.576   4.9950   12.941   3.8508   15.843   4.4489   4.2732   7.6891   33.825   5.2030   21.764   8.7783 12.06094 10.20442 
1 1 1   -2  -22   11 o   28.135   5.2643   11.075   3.7258   12.824   4.2674   5.4630   7.6419   30.206   5.6165   22.592   8.8690 7.613577 10.49782 
1 1 1   -2  -22   12 o   49.067   3.8840   32.377   4.9362   34.553   5.9667   27.657   8.7873   50.420   4.5814   43.326   8.0630 7.094067 9.273734 
1 1 1   -2  -22   13 o   32.781   4.7992   14.842   3.9868   18.809   4.8685   6.7686   6.9462   36.809   5.2102   23.073   8.6008 13.73575 10.05586 
1 1 1   -2  -22   14 o   17.672   5.9200   4.1740   3.2172   2.8671   3.6845   8.3674   6.6002   16.356   6.2273   24.323   8.4704 -7.966532 10.51317 
1 1 1   -2  -22   15 o   11.936   5.2464  -0.5175   3.1571  -1.3431   3.5892   2.3053   6.6370   12.080   5.4330   18.981   7.9553 -6.901392 9.633523 
1 1 1   -2  -22   16 o   46.203   3.8034   28.909   4.5484   33.434   5.7065   21.028   7.5316   49.380   4.4736   37.138   8.0017 12.24255 9.167332 
1 1 1   -2  -22   17 o   13.971   5.4832   1.8272   2.9203   3.0913   3.5140  -0.9947   5.2503   16.291   6.1086   14.905   6.6468 1.386373 9.027493 
1 1 1   -2  -22   20 o   17.065   5.9211   3.9835   3.2237   6.7484   4.3025   0.4444   4.8677   21.216   6.8326   15.177   6.5955 6.039142 9.496592 
1 1 1   -2  -22   21 o   24.789   5.5003   9.1014   3.4677   13.935   4.6258   2.9005   5.2395   30.511   6.0193   17.424   7.1640 13.08652 9.357082 
1 1 1   -2  -22   22 o   24.914   5.4476   9.2408   3.4457   18.664   4.9402   0.3136   4.8083   35.651   5.4816   14.795   6.4894 20.85636 8.494731 
1 1 1   -2  -22   23 o   35.087   4.1821   17.312   3.7567   26.421   5.5576   9.6478   5.0976   42.764   5.0754   24.374   7.3768 18.39060 8.954198 
1 1 1   -2  -21    1 o   67.324   3.8939   60.310   6.8170   62.962   8.3494   55.008   11.806   68.507   4.6952   62.816   7.3352 5.691238 8.709202 
1 1 1   -2  -21    2 o   51.008   5.0850   35.157   6.6834   35.157   6.6834   0.0000   0.0000   51.008   5.0850  ?   ?  0.000000 5.084992 
1 1 1   -2  -21    3 o   65.869   3.8541   57.640   6.6008   57.027   7.9621   58.987   11.804   65.244   4.7045   65.375   7.0239 -0.1308441 8.453860 
1 1 1   -2  -21    4 o   17.390   6.2925   3.4807   3.6734   1.3682   3.9835   15.486   9.4963   15.391   6.2777   32.691   10.102 -17.30055 11.89376 
1 1 1   -2  -21    5 o   53.857   4.1730   38.698   5.8235   45.517   7.0077   23.480   10.469   58.294   4.6416   39.858   10.057 18.43569 11.07691 
1 1 1   -2  -21    6 o   42.108   4.3609   23.795   4.7260   23.117   5.4061   25.990   9.7326   41.289   5.1239   42.350   9.0730 -1.061733 10.41985 
1 1 1   -2  -21    7 o   31.394   5.4845   13.582   4.3328   12.412   4.8150   18.560   9.9332   29.743   6.3895   35.477   10.186 -5.734516 12.02411 
1 1 1   -2  -21    8 o   16.735   6.2708   2.9424   3.7020   7.5751   4.1860 -13.6894   7.9313   23.274   6.5891   13.803   6.7350 9.471588 9.422086 
1 1 1   -2  -21    9 o   30.260   5.4201   12.650   4.1259   11.946   4.6591   15.208   8.8817   29.150   6.3038   32.275   9.7302 -3.125336 11.59377 
1 1 1   -2  -21   10 o   47.055   4.0654   29.627   4.9466   30.746   5.9677   27.171   8.8429   47.700   4.8585   43.560   8.0707 4.140350 9.420240 
1 1 1   -2  -21   11 o   29.379   5.3552   11.963   3.9574   17.270   4.6072  -2.9691   7.7283   35.516   5.1147   17.567   7.9300 17.94920 9.436357 
1 1 1   -2  -21   12 o   19.086   5.8732   4.9783   3.2137   4.2200   3.5179   8.8031   7.9007   18.150   6.1899   25.864   9.2442 -7.713987 11.12521 
1 1 1   -2  -21   13 o   40.844   4.1008   22.456   4.3151   20.484   4.9449   28.750   8.8355   38.705   5.0097   44.688   7.8578 -5.982880 9.318856 
1 1 1   -2  -21   14 o   19.509   5.8864   5.2739   3.2495   7.4925   3.5926  -4.7056   7.6193   22.983   5.9420   16.470   7.5997 6.512138 9.646915 
1 1 1   -2  -21   17 o   43.259   3.8391   25.256   4.2921   28.303   5.2717   19.265   7.3921   45.551   4.4900   35.799   8.0965 9.751678 9.258137 
1 1 1   -2  -21   18 o   10.103   4.5898  -1.3810   2.6390  -1.4200   2.9285  -1.2121   6.0876   10.706   4.8526   16.023   7.1504 -5.316777 8.641529 
1 1 1   -2  -21   19 o   29.140   4.5731   11.832   3.3656   13.747   4.1227   8.0079   5.8274   31.166   5.2519   23.425   7.9669 7.741301 9.542239 
1 1 1   -2  -21   20 o   35.175   7.5660   18.892   6.7438   0.0000   0.0000   18.892   6.7438  ?   ?    35.175   7.5660 0.000000 7.565952 
1 1 1   -2  -21   21 o   18.786   5.5372   5.0960   2.9012   2.7798   3.4572   10.610   5.3342   15.762   6.0248   26.206   7.4447 -10.44391 9.577152 
1 1 1   -2  -21   22 f   26.778   4.7846   10.232   3.2232   10.591   4.3282   9.7850   4.8295   26.496   6.3398   25.139   7.0637 1.356955 9.491513 
1 1 1   -2  -21   23 o   15.699   5.6243   3.2442   2.9262   10.016   3.9562  -4.9354   4.3481   25.782   5.9900   11.075   5.2994 14.70716 7.997775 
1 1 1   -2  -20    1 o   69.307   3.9108   63.583   7.0495   69.724   8.6845   51.720   12.071   72.399   4.6173   61.263   7.7158 11.13638 8.991844 
1 1 1   -2  -20    2 o   41.639   4.9248   23.311   5.2516   24.719   6.1375   19.463   10.147   42.710   5.6405   36.743   10.209 5.967571 11.66352 
1 1 1   -2  -20    3 o   58.813   7.4669   47.467   11.210   0.0000   0.0000   47.467   11.210  ?   ?    58.813   7.4669 0.000000 7.466922 
1 1 1   -2  -20    4 o   61.062   3.9752   49.383   6.3046   48.786   7.4619   50.872   11.786   60.506   4.7608   60.890   7.5756 -0.3837585 8.947366 
1 1 1   -2  -20    5 o   12.634   5.5351  -0.7420   3.4890  -3.3996   3.8120   12.976   8.6607   11.359   5.2873   30.647   9.6755 -19.28846 11.02593 
1 1 1   -2  -20    6 o   29.793   5.5810   12.184   4.1827   12.708   4.7640   10.420   8.7378   30.299   6.2289   28.343   9.7530 1.955774 11.57243 
1 1 1   -2  -20    7 o   30.939   5.3850   13.081   4.1929   13.320   4.7253   12.195   9.0930   31.074   6.0405   30.055   9.9491 1.018328 11.63928 
1 1 1   -2  -20    8 o   40.962   4.6294   22.488   4.8653   17.543   5.5683   38.446   10.003   35.731   6.1918   52.843   7.4557 -17.11267 9.691482 
1 1 1   -2  -20    9 o   95.418   3.3089  119.769   8.2454  116.072   10.151  126.941   14.137   93.737   4.1466   97.425   5.5797 -3.687469 6.951749 
1 1 1   -2  -20   10 o   85.772   3.3759   96.839   7.5619  108.724   9.5841   77.239   12.308   90.724   4.0451   75.617   6.2898 15.10742 7.478263 
1 1 1   -2  -20   11 o   83.517   3.3384   91.846   7.2812   99.346   9.1668   79.025   11.985   86.689   4.0491   76.524   6.0466 10.16499 7.277100 
1 1 1   -2  -20   13 o   74.231   10.734   80.577   20.205   0.0000   0.0000   80.577   20.205  ?   ?    74.231   10.734 0.000000 10.73435 
1 1 1   -2  -20   14 o   44.907   3.8453   26.916   4.4661   30.652   5.2699   17.394   8.4133   47.829   4.2638   34.423   9.1874 13.40569 10.12862 
1 1 1   -2  -20   15 o   57.578   3.4135   44.003   5.1099   46.976   6.1398   37.302   9.2171   59.326   3.9861   51.649   7.0149 7.676449 8.068272 
1 1 1   -2  -20   16 o   9.1052   4.2508  -2.3006   2.4930  -0.9912   2.6630 -11.5878   7.0920   10.586   4.7263   13.206   6.4273 -2.620305 7.977929 
1 1 1   -2  -20   17 o   24.724   5.1926   8.5558   3.2461   9.3745   3.6774   5.6675   6.9073   25.791   5.6188   22.348   8.5221 3.443733 10.20769 
1 1 1   -2  -20   18 o   31.457   4.2174   13.481   3.3774   14.854   3.9589   9.8089   6.4737   32.873   4.7492   26.054   8.3801 6.819157 9.632280 
1 1 1   -2  -20   19 o   22.896   5.1285   7.4101   2.9904   5.8350   3.3329   13.914   6.7726   20.295   5.9216   30.362   8.3026 -10.06688 10.19794 
1 1 1   -2  -20   20 o   41.845   3.6072   23.598   3.9034   22.128   4.5555   27.659   7.5714   40.203   4.4114   43.695   6.8612 -3.491920 8.156988 
1 1 1   -2  -20   21 o   19.784   5.3872   5.6153   2.8585   5.7728   3.2721   5.1076   5.8738   20.038   5.8733   20.512   7.8499 -0.4739666 9.803921 
1 1 1   -2  -20   22 o   12.515   5.0481   1.1658   2.5430   4.5947   3.0246  -7.1045   4.6973   18.046   5.7200   10.877   5.2791 7.168834 7.783840 
1 1 1   -2  -20   23 o   21.537   4.8247   6.6590   2.6463   6.5196   3.4085   6.8706   4.1987   21.028   5.9432   21.497   6.7295 -0.4690647 8.978232 
1 1 1   -2  -20   24 o   18.946   5.1006   5.2365   2.5796   7.8560   3.4579   1.9492   3.8736   22.958   5.7732   15.186   6.1920 7.771927 8.465834 
1 1 1   -2  -19    1 o   53.802   4.0978   38.350   5.7144   50.314   7.1740   17.586   9.4516   61.586   4.4915   35.255   9.8731 26.33043 10.84672 
1 1 1   -2  -19    2 o   32.191   5.7643   14.159   4.6680   14.183   5.4364   14.090   9.1069   32.017   6.7163   31.973   9.8948 0.4345894E-01 11.95894 
1 1 1   -2  -19    3 o   67.724   4.5088   60.762   7.9289   60.762   7.9289   0.0000   0.0000   67.724   4.5088  ?   ?  0.000000 4.508836 
1 1 1   -2  -19    4 o   68.008   3.5952   60.946   6.3626   55.480   7.6840   72.869   11.348   64.691   4.5779   73.835   5.9354 -9.144287 7.495736 
1 1 1   -2  -19    5 o   24.796   6.3540   8.4961   4.1332   9.8044   4.7619   4.4995   8.3228   26.598   6.8224   23.377   9.2306 3.221338 11.47817 
1 1 1   -2  -19    6 o   74.107   3.4048   72.122   6.5894   70.768   8.2071   74.579   11.054   73.157   4.3148   74.767   5.7041 -1.609734 7.152258 
1 1 1   -2  -19    7 f  118.994   3.2408  185.867   10.071  192.972   13.147  175.777   15.667  121.042   4.1591  115.243   5.2057 5.799538 6.663137 
1 1 1   -2  -19    8 o   88.839   3.3816  103.658   7.8456  119.969   10.028   77.916   12.598   95.459   4.0225   76.205   6.3890 19.25317 7.549830 
1 1 1   -2  -19   10 o   28.060   12.068   1.0317   15.960   0.0000   0.0000   1.0317   15.960  ?   ?    28.060   12.068 0.000000 12.06794 
1 1 1   -2  -19   11 o  112.091   3.1319  164.958   9.1679  169.122   11.746  158.469   14.666  113.310   3.9694  109.362   5.1350 3.947281 6.490338 
1 1 1   -2  -19   12 o  100.581   3.1296  132.869   8.2206  142.618   10.536  117.701   13.143  104.044   3.8777   93.989   5.3767 10.05473 6.629110 
1 1 1   -2  -19   13 o   52.629   3.5661   36.625   4.8724   34.635   5.6630   42.296   9.5605   51.029   4.2893   55.756   6.7001 -4.726650 7.955473 
1 1 1   -2  -19   14 o   63.485   3.3373   53.181   5.5136   53.646   6.5264   52.023   10.305   63.632   3.9469   61.912   6.4688 1.719791 7.577847 
1 1 1   -2  -19   15 o   58.399   3.3610   45.077   5.1043   49.666   6.0659   33.946   9.4469   61.206   3.8139   49.388   7.5655 11.81836 8.472445 
1 1 1   -2  -19   16 o  113.099   3.0923  168.495   9.1334  180.645   11.742  149.885   14.532  116.827   3.8487  105.802   5.2595 11.02500 6.517292 
1 1 1   -2  -19   17 o   64.545   3.1730   54.976   5.3485   67.903   6.7436   33.056   8.7814   71.532   3.6217   48.599   7.1311 22.93265 7.998068 
1 1 1   -2  -19   18 o   29.699   4.3105   11.997   3.2456   13.051   3.6550   8.0653   7.0577   30.899   4.6756   24.774   8.7496 6.125004 9.920546 
1 1 1   -2  -19   19 o   37.447   7.5442   20.248   7.1227   0.0000   0.0000   20.248   7.1227  ?   ?    37.447   7.5442 0.000000 7.544202 
1 1 1   -2  -19   20 o   61.513   3.0574   50.099   4.9115   54.887   6.0355   40.715   8.4506   64.112   3.6196   54.077   6.0899 10.03547 7.084337 
1 1 1   -2  -19   21 o   23.896   4.6588   7.9789   2.8029   6.9710   3.1488   11.826   6.1515   22.112   5.4805   28.096   7.9993 -5.984472 9.696642 
1 1 1   -2  -19   22 o   33.881   3.5035   15.506   3.0552   16.196   3.7175   14.070   5.3628   34.382   4.2294   30.914   6.8252 3.467239 8.029375 
1 1 1   -2  -19   23 o   14.441   4.9966   2.6705   2.2949   3.2232   2.6712   1.1128   4.4843   15.692   5.3930   15.443   6.5091 0.2499504 8.452979 
1 1 1   -2  -19   24 o   21.969   4.6548   6.8655   2.5876   7.3325   3.1633   5.9209   4.4985   22.458   5.4491   20.414   6.9995 2.044157 8.870544 
1 1 1   -2  -18    1 o  100.213   3.2769  131.716   8.5758  141.186   11.421  119.474   12.985  103.602   4.2212   94.972   5.2559 8.629822 6.741199 
1 1 1   -2  -18    2 o   87.746   3.3293  100.988   7.6291  104.493   9.8051   95.610   12.145   89.136   4.2122   84.876   5.5091 4.259743 6.934849 
1 1 1   -2  -18    3 o  103.886   3.2029  141.499   8.6895  144.393   11.451  137.572   13.342  104.791   4.1844  102.134   5.0022 2.657349 6.521596 
1 1 1   -2  -18    4 f   31.932   8.5652   14.172   7.2902   7.3801   12.959   17.317   8.8179   29.241   11.527   35.190   9.4120 -5.949137 14.88135 
1 1 1   -2  -18    5 o   38.798   4.5142   20.074   4.4883   21.813   5.3709   16.047   8.1720   40.331   5.2219   33.918   9.0558 6.413181 10.45353 
1 1 1   -2  -18    8 o   27.205   5.5715   10.133   3.8252   10.369   4.3473   9.3252   8.0503   27.436   6.2119   27.284   9.3630 0.1523495 11.23629 
1 1 1   -2  -18    9 o   96.184   3.0743  121.275   7.7224  118.541   9.7004  126.006   12.760   94.980   3.9108   97.601   5.0233 -2.620911 6.366184 
1 1 1   -2  -18   10 o   62.750   4.1357   52.011   6.7392   52.011   6.7392   0.0000   0.0000   62.750   4.1357  ?   ?  0.000000 4.135673 
1 1 1   -2  -18   11 o   52.848   3.4974   36.828   4.7996   32.774   5.5993   48.057   9.3191   49.702   4.3579   59.889   6.0410 -10.18677 7.448838 
1 1 1   -2  -18   12 o   52.309   3.6520   36.127   4.9575   42.702   5.9896   21.827   8.8339   56.821   4.0632   39.436   8.8009 17.38533 9.693570 
1 1 1   -2  -18   13 o   86.820   3.1188   98.903   7.0714  112.005   9.0329   78.164   11.365   92.293   3.7477   76.542   5.7270 15.75111 6.844252 
1 1 1   -2  -18   14 o   42.705   3.8257   24.187   4.2214   23.462   4.8158   26.589   8.7716   41.937   4.4658   43.774   7.9666 -1.836437 9.132923 
1 1 1   -2  -18   15 o   33.574   4.4342   15.138   3.7928   17.030   4.3155   8.7139   7.9507   35.574   4.7648   26.462   9.2921 9.112671 10.44255 
1 1 1   -2  -18   16 o   18.556   5.6119   4.6267   2.9509   5.7001   3.2096  -1.2388   7.5029   20.398   5.7679   18.512   8.1134 1.886467 9.954667 
1 1 1   -2  -18   17 o   63.476   3.0741   52.988   5.0960   51.584   6.0681   56.347   9.3865   62.415   3.7400   64.698   5.6110 -2.283154 6.743227 
1 1 1   -2  -18   18 o   31.820   4.0351   13.619   3.2778   15.387   3.7307   7.6370   6.8633   33.782   4.3283   24.501   8.6310 9.280518 9.655461 
1 1 1   -2  -18   19 o   54.762   3.0610   39.663   4.3600   42.989   5.2354   32.137   7.8761   56.898   3.5409   48.212   6.4148 8.686554 7.327140 
1 1 1   -2  -18   20 o   38.691   3.4800   19.984   3.4787   18.212   4.0103   25.369   6.9919   36.719   4.2613   42.605   6.4890 -5.886292 7.763078 
1 1 1   -2  -18   21 o   58.131   2.8517   44.615   4.3292   48.131   5.3562   37.992   7.3521   60.139   3.4246   52.645   5.4254 7.493763 6.415809 
1 1 1   -2  -18   22 o   16.703   4.6997   3.8793   2.1363   4.7280   2.3856   0.4427   4.8005   18.356   4.8890   15.554   6.6518 2.802510 8.255241 
1 1 1   -2  -18   23 o   48.545   2.9011   31.362   3.6611   37.662   4.6797   21.424   5.8779   53.035   3.3967   38.866   5.9829 14.16857 6.879812 
1 1 1   -2  -18   24 o   60.732   2.7800   48.962   4.4091   63.583   5.9711   31.431   6.5383   68.971   3.3151   47.363   5.3816 21.60761 6.320708 
1 1 1   -2  -18   25 o   24.388   4.0064   8.2508   2.4630   13.528   3.1484  -0.0735   3.9541   31.394   3.9260   13.623   5.9323 17.77127 7.113797 
1 1 1   -2  -17    1 o   88.465   3.2005  102.565   7.3940  103.660   9.4864  100.871   11.802   88.832   4.0892   87.319   5.1992 1.513657 6.614642 
1 1 1   -2  -17    2 o   81.744   3.2342   87.576   6.9043   98.083   9.1156   73.438   10.574   86.420   4.0390   74.405   5.4805 12.01550 6.808062 
1 1 1   -2  -17    5 o   44.238   3.9082   25.886   4.4686   24.447   5.4031   29.000   7.9494   42.816   4.9217   46.296   6.7755 -3.480328 8.374396 
1 1 1   -2  -17    6 o   23.870   5.4351   7.8117   3.3122   7.5951   3.8048   8.4892   6.7304   23.533   6.1299   25.775   8.5609 -2.241669 10.52918 
1 1 1   -2  -17    7 o  150.211   3.1353  295.630   12.299  295.294   16.408  296.062   18.581  149.925   4.1908  149.992   4.7435 -0.6692505E-01 6.329604 
1 1 1   -2  -17    8 o  122.057   3.0282  195.156   9.6526  206.400   12.921  180.956   14.521  125.384   3.9459  117.260   4.7418 8.123482 6.168842 
1 1 1   -2  -17    9 o   48.471   3.6102   30.988   4.5372   32.615   5.4573   27.347   8.1652   49.641   4.2507   44.817   7.2218 4.823471 8.379882 
1 1 1   -2  -17   10 o  100.603   3.0146  132.591   7.9201  143.804   10.453  117.478   12.135  104.667   3.8243   94.310   4.9444 10.35680 6.250808 
1 1 1   -2  -17   11 o   61.120   3.2893   49.114   5.2309   52.751   6.4336   42.021   8.9850   63.262   3.9134   55.993   6.2513 7.268776 7.375200 
1 1 1   -2  -17   12 o   83.597   2.9772   91.562   6.4996  102.028   8.4064   76.006   10.249   88.170   3.6508   75.727   5.2140 12.44351 6.365125 
1 1 1   -2  -17   13 o   32.111   4.4968   13.832   3.6676   14.436   4.1841   11.831   7.6202   32.708   5.0619   29.524   9.0370 3.183735 10.35810 
1 1 1   -2  -17   14 o   70.422   3.0549   65.021   5.6182   77.031   7.1036   44.960   9.1807   76.596   3.5512   57.887   6.1680 18.70866 7.117258 
1 1 1   -2  -17   15 f   66.961   3.0216   58.800   5.2838   62.355   6.4457   51.519   9.2256   68.801   3.5999   62.075   5.7564 6.726055 6.789390 
1 1 1   -2  -17   16 o   41.548   3.4968   22.839   3.7589   21.598   4.3549   26.464   7.4440   40.277   4.2022   44.060   6.6789 -3.782875 7.890864 
1 1 1   -2  -17   17 o   76.229   2.9301   76.250   5.8330   80.830   7.1798   67.357   10.004   78.403   3.5066   71.026   5.4345 7.376297 6.467616 
1 1 1   -2  -17   18 o   78.153   2.9091   80.197   5.9374   83.510   7.3381   73.916   10.104   79.647   3.5279   74.398   5.2336 5.248749 6.311666 
1 1 1   -2  -17   19 o   50.433   3.0839   33.583   4.0422   32.907   4.7479   35.363   7.7058   49.805   3.6764   51.038   5.8894 -1.233276 6.942719 
1 1 1   -2  -17   20 o   21.510   4.4912   6.3785   2.4414   6.4327   2.7244   6.1576   5.5013   21.529   4.9492   22.080   7.7307 -0.5513744 9.179268 
1 1 1   -2  -17   21 o   37.022   3.1679   18.225   3.0333   18.657   3.5887   17.146   5.6762   37.333   3.7308   34.946   6.4576 2.387630 7.457898 
1 1 1   -2  -17   22 o   31.095   3.2884   12.937   2.6298   11.883   3.0136   16.304   5.3852   29.614   3.9990   34.012   6.2947 -4.398533 7.457553 
1 1 1   -2  -17   23 o   23.716   3.9552   7.7045   2.3634   8.5492   2.7444   5.2801   4.6493   24.893   4.3817   20.205   7.1051 4.687645 8.347560 
1 1 1   -2  -17   26 o   27.796   3.3520   10.493   2.3841   11.114   2.9675   9.3628   4.0042   28.349   4.1296   25.215   6.1384 3.133566 7.398234 
1 1 1   -2  -16    2 o   72.211   3.1706   68.297   5.9792   66.528   7.6244   71.124   9.6362   71.076   4.1254   73.345   5.0618 -2.269371 6.529961 
1 1 1   -2  -16    3 o  134.508   3.0974  236.928   10.880  274.229   15.742  202.807   15.056  144.540   4.1703  124.224   4.6409 20.31676 6.239314 
1 1 1   -2  -16    4 o   74.276   3.1484   72.253   6.1072   85.076   8.2544   56.743   9.0780   80.533   3.9248   65.427   5.3601 15.10593 6.643369 
1 1 1   -2  -16    5 o  216.980   4.1528  617.936   23.532  611.863   27.969  632.654   43.538  215.673   4.9657  218.215   7.6399 -2.542175 9.111905 
1 1 1   -2  -16    6 o  138.994   3.0943  252.995   11.232  284.576   16.073  222.858   15.702  147.239   4.1801  130.223   4.6170 17.01617 6.228158 
1 1 1   -2  -16    7 o   42.918   3.7217   24.332   4.1300   24.615   4.9607   23.694   7.4558   43.058   4.4770   41.723   7.0968 1.334778 8.390945 
1 1 1   -2  -16    8 o   39.662   3.8515   20.827   3.9390   23.743   4.8484   15.165   6.7558   42.281   4.4582   33.110   7.9197 9.171017 9.088275 
1 1 1   -2  -16    9 o   42.815   3.7085   24.218   4.1057   30.469   5.0419   11.913   7.0735   48.013   4.0591   29.564   8.6269 18.44896 9.534107 
1 1 1   -2  -16   10 o   79.427   2.9072   82.601   6.0303   92.620   7.9464   68.998   9.2598   84.043   3.6206   72.243   4.9377 11.79988 6.122839 
1 1 1   -2  -16   11 o  168.503   3.1430  371.955   13.831  402.377   19.568  341.582   19.552  175.016   4.2812  161.167   4.6454 13.84854 6.317313 
1 1 1   -2  -16   12 o  100.666   2.8362  132.681   7.4562  143.778   9.9026  118.152   11.330  104.702   3.6216   94.789   4.5772 9.913193 5.836644 
1 1 1   -2  -16   13 o  134.647   2.9017  237.430   10.204  246.445   13.690  226.161   15.305  137.032   3.8254  131.150   4.4686 5.882095 5.882364 
1 1 1   -2  -16   14 o   80.345   2.8387   84.538   5.9562   85.659   7.4354   82.530   9.9504   80.812   3.5232   79.020   4.8452 1.792389 5.990717 
1 1 1   -2  -16   15 o   80.533   2.8562   84.955   6.0069   90.440   7.5883   75.751   9.8307   83.025   3.4998   75.636   5.0052 7.389587 6.107431 
1 1 1   -2  -16   16 o   44.460   3.2581   26.065   3.7566   25.375   4.4072   27.900   7.1840   43.771   3.8963   45.451   6.2154 -1.679737 7.335641 
1 1 1   -2  -16   17 o   89.308   2.7675  104.519   6.4545   99.575   7.9050  114.407   11.180   87.080   3.4761   93.145   4.5960 -6.064842 5.762519 
1 1 1   -2  -16   18 o   82.214   2.7710   88.612   5.9494   87.320   7.2986   91.170   10.270   81.526   3.4281   82.937   4.7618 -1.411255 5.867400 
1 1 1   -2  -16   19 o   65.111   2.7658   55.610   4.7029   57.920   5.8345   51.326   7.9462   66.290   3.3815   62.056   4.9443 4.234421 5.990018 
1 1 1   -2  -16   20 o   54.087   2.8054   38.517   3.9490   38.512   4.7475   38.530   7.1146   53.982   3.3847   53.579   5.1480 0.4031868 6.161051 
1 1 1   -2  -16   21 o   10.886   4.4048   0.6907   1.9427   0.5318   2.1385   1.4409   4.6475   11.100   4.5719   16.441   6.7520 -5.340767 8.154248 
1 1 1   -2  -16   23 o   20.123   4.6293   5.6352   2.3821   6.9047   2.7668   1.9989   4.6828   22.256   4.8935   16.873   6.8347 5.383003 8.405977 
1 1 1   -2  -16   24 o   9.8577   3.9787   0.6029   1.5807  -1.3946   1.7131   12.045   4.1002   7.7348   3.5811   29.281   5.5653 -21.54654 6.617949 
1 1 1   -2  -16   25 o   40.957   3.3339   22.475   3.5350   22.475   3.5350   0.0000   0.0000   40.957   3.3339  ?   ?  0.000000 3.333895 
1 1 1   -2  -16   26 o   10.335   4.0168   0.9470   1.5552  -0.4945   1.7420   6.6084   3.4524   8.7241   3.8629   21.371   5.9608 -12.64665 7.103034 
1 1 1   -2  -15    1 o  143.342   3.1161  268.978   11.665  289.755   16.480  248.117   16.513  148.613   4.2462  137.465   4.5998 11.14830 6.260049 
1 1 1   -2  -15    2 o  147.671   3.0827  285.443   11.888  280.765   15.916  291.348   17.880  146.308   4.1656  148.968   4.5960 -2.659714 6.202872 
1 1 1   -2  -15    3 o  194.654   3.3786  496.194   17.175  514.209   24.287  478.171   24.291  197.888   4.6995  190.787   4.8754 7.101074 6.771626 
1 1 1   -2  -15    4 o   67.251   5.0243   59.758   8.7604   0.0000   0.0000   59.758   8.7604  ?   ?    67.251   5.0243 0.000000 5.024349 
1 1 1   -2  -15    5 o  154.595   3.0780  312.825   12.427  310.341   16.760  315.857   18.520  153.825   4.1720  155.118   4.5717 -1.292419 6.189174 
1 1 1   -2  -15    6 o  116.833   3.2900  178.729   10.038  207.571   16.353  161.289   12.716  125.683   4.9821  110.866   4.3920 14.81635 6.641631 
1 1 1   -2  -15    7 o  211.364   3.4512  585.148   19.050  608.352   27.049  562.312   26.833  215.202   4.8129  206.858   4.9672 8.343582 6.916427 
1 1 1   -2  -15    8 o   48.679   3.2520   31.166   4.1104   30.857   4.9300   31.872   7.4447   48.355   3.9383   48.824   5.9626 -0.4696083 7.145774 
1 1 1   -2  -15    9 o  157.946   3.0141  326.549   12.432  335.666   17.097  316.317   18.111  159.971   4.0924  155.224   4.4678 4.746170 6.058796 
1 1 1   -2  -15   10 o  165.718   3.0485  359.533   13.193  354.600   17.648  365.782   19.863  164.402   4.1106  166.884   4.5577 -2.481445 6.137523 
1 1 1   -2  -15   11 o  174.810   3.1015  400.152   14.159  387.049   18.683  417.833   21.702  171.729   4.1659  178.313   4.6604 -6.584488 6.250921 
1 1 1   -2  -15   12 o  112.264   2.7663  164.950   8.1102  170.506   10.769  157.668   12.328  114.046   3.6157  109.577   4.3079 4.468086 5.624184 
1 1 1   -2  -15   13 o   93.558   2.6982  114.556   6.5924  108.517   8.2140  125.488   11.051   90.991   3.4567   97.744   4.3294 -6.752327 5.540064 
1 1 1   -2  -15   14 o   37.363   3.4876   18.458   3.3637   22.999   4.0795   8.8160   5.9449   41.702   3.7872   25.754   7.9986 15.94732 8.849899 
1 1 1   -2  -15   15 o   90.341   2.6900  106.833   6.3465  104.546   7.9792  110.772   10.471   89.301   3.4214   91.807   4.3673 -2.505676 5.547921 
1 1 1   -2  -15   16 o   82.527   2.6935   89.163   5.8051   88.050   7.2250   91.189   9.7508   81.949   3.3760   83.146   4.5075 -1.196213 5.631555 
1 1 1   -2  -15   17 o   59.167   2.8578   45.858   4.4157   45.146   5.3189   47.438   7.9207   58.556   3.4942   59.752   5.1256 -1.196289 6.203287 
1 1 1   -2  -15   18 o   97.690   2.6740  125.009   6.8220  145.923   9.2507  100.075   10.101  105.450   3.3592   87.051   4.4581 18.39922 5.581982 
1 1 1   -2  -15   21 o   12.880   4.5917   1.8896   1.9481   3.4752   2.1494  -5.4050   4.6102   16.075   4.7733   11.786   5.5875 4.289427 7.348722 
1 1 1   -2  -15   22 o   60.730   2.5422   48.431   4.0319   48.355   5.0344   48.565   6.7327   60.502   3.1976   60.355   4.2996 0.1471672 5.358340 
1 1 1   -2  -15   23 o   30.697   2.9960   12.535   2.3711   10.354   2.6957   19.988   4.9840   27.698   3.8293   38.294   5.1112 -10.59654 6.386542 
1 1 1   -2  -15   24 o   19.833   3.7699   5.3919   1.8813   6.8548   2.1335   0.2792   3.9884   22.425   3.7774   14.284   6.0849 8.140388 7.161981 
1 1 1   -2  -15   25 o   21.751   3.4174   6.4288   1.8772   7.5533   2.1765   3.1624   3.7094   23.556   3.6565   16.843   6.2838 6.713747 7.270222 
1 1 1   -2  -15   26 o   72.999   2.3013   70.248   4.3871   78.757   5.9276   59.941   6.5237   77.062   2.9454   66.811   3.7542 10.25101 4.771727 
1 1 1   -2  -15   27 o   73.267   2.9686   71.412   5.6802   71.412   5.6802   0.0000   0.0000   73.267   2.9686  ?   ?  0.000000 2.968627 
1 1 1   -2  -14    1 o  159.971   3.6043  335.030   15.057  342.286   18.130  318.895   27.035  161.605   4.2958  155.581   6.6539 6.023621 7.920138 
1 1 1   -2  -14    2 o  251.018   3.8210  825.114   25.048  806.309   34.053  847.283   36.973  247.825   5.2615  253.960   5.5748 -6.134918 7.665653 
1 1 1   -2  -14    3 o  157.185   3.0751  323.205   12.623  343.593   18.130  304.019   17.587  161.929   4.2872  152.301   4.4217 9.627640 6.158832 
1 1 1   -2  -14    4 o   92.755   2.9094  112.523   7.0474  136.881   9.9995   88.483   9.9339  102.248   3.7448   82.017   4.6571 20.23097 5.975974 
1 1 1   -2  -14    5 o  163.481   3.0650  349.620   13.085  376.860   18.958  324.833   18.084  169.583   4.2807  157.427   4.3987 12.15585 6.137847 
1 1 1   -2  -14    7 o   50.858   3.2740   33.989   4.3253   42.564   5.6688   22.043   6.6914   56.878   3.8389   40.400   6.5679 16.47823 7.607496 
1 1 1   -2  -14    8 o   79.318   2.8129   82.292   5.8266   79.337   7.4427   86.971   9.3645   77.833   3.6616   81.318   4.4263 -3.484680 5.744526 
1 1 1   -2  -14    9 o  170.619   3.0445  380.937   13.566  367.837   18.026  398.043   20.600  167.510   4.1207  174.181   4.5286 -6.670914 6.122797 
1 1 1   -2  -14   10 o  178.837   3.1041  418.601   14.498  428.509   20.137  407.940   20.889  180.753   4.2659  176.310   4.5367 4.442795 6.227379 
1 1 1   -2  -14   11 o  165.420   3.0321  358.141   13.098  400.542   19.161  320.945   17.946  174.753   4.1986  156.395   4.3940 18.35744 6.077477 
1 1 1   -2  -14   12 o   59.735   2.7378   46.686   4.2710   40.644   5.1492   60.006   7.6458   55.584   3.5661   67.481   4.3619 -11.89700 5.634089 
1 1 1   -2  -14   13 o   45.664   2.9965   27.413   3.5535   30.795   4.2916   20.038   6.3377   48.363   3.4200   38.424   6.5509 9.939545 7.389890 
1 1 1   -2  -14   14 o  115.339   2.6635  174.071   8.0226  169.427   10.368  181.000   12.665  113.704   3.4916  117.440   4.1294 -3.735283 5.407735 
1 1 1   -2  -14   15 o   93.834   2.5762  115.206   6.3129  105.111   7.8234  134.048   10.688   89.566   3.3447  101.064   4.0495 -11.49857 5.252214 
1 1 1   -2  -14   18 o  131.006   2.6998  224.716   9.2367  220.761   12.091  230.259   14.314  129.716   3.5693  132.368   4.1407 -2.652298 5.466731 
1 1 1   -2  -14   19 o   42.502   2.8167   23.769   3.1086   21.867   3.6786   28.522   5.8142   40.669   3.4976   46.253   4.8875 -5.583561 6.010007 
1 1 1   -2  -14   20 o   76.826   2.4921   77.294   4.9999   66.836   6.0694   99.377   8.8198   71.366   3.2565   86.931   3.8850 -15.56448 5.069356 
1 1 1   -2  -14   21 o   58.943   2.5206   45.526   3.8800   42.889   4.7964   50.518   6.5998   57.057   3.2323   61.778   4.1143 -4.721348 5.232068 
1 1 1   -2  -14   22 o   60.959   2.4526   48.721   3.9045   43.519   4.7352   59.770   6.9013   57.449   3.1684   67.188   3.9506 -9.738792 5.064214 
1 1 1   -2  -14   23 f   49.235   2.4896   31.906   3.1907   31.852   3.9310   32.011   5.4628   49.090   3.0819   48.932   4.3193 0.1585083 5.306064 
1 1 1   -2  -14   24 o   28.613   2.9176   10.896   2.1496   11.941   2.5214   8.1136   4.1129   29.896   3.2835   23.986   6.4333 5.910397 7.222779 
1 1 1   -2  -14   25 o   56.968   2.2568   42.651   3.3575   46.351   4.3881   37.425   5.2148   59.278   2.8346   52.926   3.7982 6.352356 4.739286 
1 1 1   -2  -14   26 o   53.770   2.2055   38.040   3.0970   40.741   4.0157   34.074   4.8651   55.526   2.7693   50.412   3.7218 5.114052 4.639051 
1 1 1   -2  -14   27 o   24.078   2.5927   7.7509   1.6046   6.4585   1.9340   10.606   2.8744   21.728   3.5295   27.802   4.0804 -6.073673 5.395113 
1 1 1   -2  -13    1 o  170.510   3.0388  380.116   13.531  394.423   19.657  367.231   18.655  173.574   4.3365  167.491   4.2649 6.082748 6.082284 
1 1 1   -2  -13    2 o  124.577   3.3865  202.957   11.017  217.577   13.436  172.949   19.249  128.947   3.9898  114.588   6.4589 14.35915 7.591826 
1 1 1   -2  -13    3 o   48.740   3.4104   31.218   4.3135   28.589   5.3472   36.116   7.2989   46.519   4.4560   52.211   5.4326 -5.692001 7.026308 
1 1 1   -2  -13    4 o  111.050   2.8055  161.196   8.1362  166.985   11.206  154.741   11.833  112.977   3.7979  108.735   4.1670 4.241852 5.638105 
1 1 1   -2  -13    5 o   21.672   5.5942   6.3904   3.1877   1.5508   3.7560   18.853   6.0274   15.461   6.1704   37.377   6.4055 -21.91596 8.894050 
1 1 1   -2  -13    6 o  259.092   3.8211  878.355   25.855  896.301   36.730  860.731   36.400  261.460   5.3793  256.208   5.4402 5.252533 7.650660 
1 1 1   -2  -13    7 o  103.680   3.1435  140.572   8.5115  145.035   12.931  137.161   11.306  105.216   4.7061  102.352   4.2298 2.863335 6.327624 
1 1 1   -2  -13    8 o   68.508   2.9001   61.368   5.1886   73.169   7.0008   46.986   7.7287   74.779   3.5849   59.658   5.0070 15.12121 6.158046 
1 1 1   -2  -13    9 o  231.473   3.5163  701.166   21.256  683.539   28.715  722.534   31.615  228.326   4.8157  234.677   5.1586 -6.351212 7.057108 
1 1 1   -2  -13   10 o   36.652   4.0490   17.810   3.8109   17.810   3.8109   0.0000   0.0000   36.652   4.0490  ?   ?  0.000000 4.049036 
1 1 1   -2  -13   11 o  168.736   2.9596  372.477   13.042  393.534   18.497  351.660   18.391  173.292   4.0871  163.782   4.2998 9.510254 5.932344 
1 1 1   -2  -13   12 o  120.266   2.6573  189.177   8.3461  197.977   11.319  178.693   12.355  122.955   3.5251  116.759   4.0519 6.195770 5.370688 
1 1 1   -2  -13   15 o  119.376   2.6301  186.445   8.1996  189.404   10.936  182.645   12.392  120.231   3.4829  117.999   4.0213 2.232162 5.319930 
1 1 1   -2  -13   16 o   53.670   2.5793   37.688   3.6151   37.383   4.4792   38.257   6.1230   53.326   3.2316   53.796   4.3968 -0.4702148 5.456658 
1 1 1   -2  -13   17 o   42.505   5.0396   24.104   5.4851   0.0000   0.0000   24.104   5.4851  ?   ?    42.505   5.0396 0.000000 5.039584 
1 1 1   -2  -13   18 o  173.121   2.9414  392.479   13.298  413.221   18.842  371.892   18.771  177.405   4.0669  168.252   4.2721 9.153046 5.898365 
1 1 1   -2  -13   19 o  105.283   2.4862  145.064   6.8357  144.170   8.9883  146.291   10.527  104.870   3.2819  105.565   3.8186 -0.6949387 5.035186 
1 1 1   -2  -13   20 o   86.083   2.4283   96.998   5.4590   90.932   6.9002  107.147   8.9251   83.275   3.1729   90.315   3.7841 -7.040504 4.938234 
1 1 1   -2  -13   21 o  130.074   2.5856  221.617   8.7829  220.666   11.753  222.818   13.217  129.632   3.4717  130.170   3.8881 -0.5375214 5.212486 
1 1 1   -2  -13   22 o  151.874   2.7201  302.429   10.788  325.165   15.373  280.366   15.144  157.189   3.7450  145.888   3.9748 11.30121 5.461095 
1 1 1   -2  -13   23 o   8.6285   3.6249   0.1331   1.3833  -0.4750   1.4898   3.9353   3.7252   8.0951   3.5790   18.110   6.3603 -10.01530 7.298156 
1 1 1   -2  -13   24 o   48.322   2.3107   30.639   2.9160   34.393   3.7464   24.869   4.6445   51.060   2.8205   43.106   4.1783 7.954136 5.041165 
1 1 1   -2  -13   25 o   33.506   2.4402   14.832   2.1205   17.407   2.6494   10.243   3.5370   36.246   2.8212   27.192   5.1698 9.053873 5.889510 
1 1 1   -2  -13   26 o   46.242   2.1426   28.093   2.5875   34.507   3.4532   19.881   3.9072   51.114   2.5955   38.432   3.9491 12.68132 4.725655 
1 1 1   -2  -13   27 o   9.4356   3.2594   1.0754   0.9763   1.1261   1.0842   0.8580   2.2457   9.7650   3.4312   11.669   4.7308 -1.903932 5.844097 
1 1 1   -2  -13   28 o   54.235   1.9313   38.693   2.7353   48.712   3.8604   28.592   3.8763   60.721   2.4345   46.210   3.2325 14.51106 4.046683 
1 1 1   -2  -12    1 o  205.543   3.2953  552.198   17.689  576.625   25.936  530.954   24.187  209.932   4.7307  201.458   4.5972 8.473938 6.596506 
1 1 1   -2  -12    2 o   44.213   3.2311   25.684   3.7048   29.269   5.3277   22.328   5.1554   47.103   4.3814   41.017   4.9104 6.085209 6.580927 
1 1 1   -2  -12    3 o  182.422   3.1688  434.905   15.096  404.395   19.728  478.015   23.450  175.843   4.2959  191.151   4.6975 -15.30754 6.365685 
1 1 1   -2  -12    4 o  189.881   3.2061  471.211   15.898  456.908   21.579  488.194   23.513  186.902   4.4209  193.176   4.6609 -6.274567 6.424070 
1 1 1   -2  -12    5 o  241.702   3.6253  763.731   22.883  761.988   31.902  765.579   32.841  241.291   5.0627  241.843   5.1999 -0.5524445 7.257397 
1 1 1   -2  -12    6 o  139.764   2.8346  255.262   10.346  265.715   14.487  244.381   14.781  142.548   3.8916  136.693   4.1406 5.855209 5.682339 
1 1 1   -2  -12    7 o  126.898   3.7800  210.579   12.527  210.579   12.527   0.0000   0.0000  126.898   3.7800  ?   ?  0.000000 3.779989 
1 1 1   -2  -12    8 o  258.181   3.7522  871.794   25.299  848.943   34.327  898.963   37.431  254.592   5.1630  261.935   5.4719 -7.343719 7.523172 
1 1 1   -2  -12    9 o  303.148   4.1885  1202.69   33.160  1189.79   45.816  1216.88   48.053  301.201   5.8246  304.560   6.0416 -3.358643 8.392100 
1 1 1   -2  -12   12 o   26.628   3.8163   9.4721   2.5780   9.0999   3.0009   10.520   5.0363   25.966   4.5936   27.721   6.9653 -1.755587 8.343651 
1 1 1   -2  -12   13 o  135.907   2.6455  241.546   9.3897  230.671   12.277  256.874   14.575  132.733   3.5417  140.019   3.9859 -7.285736 5.332089 
1 1 1   -2  -12   14 o   27.515   3.3279   10.055   2.3427   11.272   2.7675   6.9790   4.4004   29.098   3.7276   22.868   6.8388 6.230204 7.788673 
1 1 1   -2  -12   15 o  167.053   2.8675  365.148   12.510  380.871   17.606  349.118   17.778  170.453   3.9552  163.157   4.1723 7.295898 5.749074 
1 1 1   -2  -12   16 o   91.451   2.4078  109.379   5.7505  110.941   7.6141  107.305   8.7734   92.048   3.1675   90.481   3.7129 1.567490 4.880441 
1 1 1   -2  -12   17 o   66.186   2.3726   57.295   4.1010   52.811   5.1379   65.167   6.8077   63.507   3.0979   70.406   3.7157 -6.898857 4.837698 
1 1 1   -2  -12   18 o  135.876   2.5940  241.575   9.2046  239.171   12.415  244.508   13.716  135.080   3.5195  136.529   3.8469 -1.448151 5.213955 
1 1 1   -2  -12   19 o   90.962   2.3438  108.237   5.5678  106.622   7.3119  110.464   8.5896   90.220   3.1034   91.783   3.5836 -1.562630 4.740584 
1 1 1   -2  -12   20 o  168.660   2.8147  372.515   12.398  365.909   16.752  380.515   18.434  166.949   3.8423  170.173   4.1480 -3.223770 5.654091 
1 1 1   -2  -12   21 o  116.323   3.6300  177.670   11.027   0.0000   0.0000  177.670   11.027  ?   ?   116.323   3.6300 0.000000 3.630024 
1 1 1   -2  -12   22 o  109.970   2.3434  158.331   6.7298  155.058   8.9661  162.554   10.185  108.710   3.1582  111.244   3.5058 -2.534431 4.718546 
1 1 1   -2  -12   23 o  121.774   2.4001  194.284   7.6328  192.564   10.269  196.407   11.410  121.065   3.2480  122.187   3.5757 -1.122787 4.830623 
1 1 1   -2  -12   24 o   48.050   2.2057   30.259   2.7678   35.057   3.6274   23.573   4.2819   51.602   2.7012   42.062   3.9442 9.540028 4.780498 
1 1 1   -2  -12   25 o   52.238   2.0572   35.778   2.8064   32.972   3.5810   40.246   4.5182   49.993   2.7535   55.165   3.1493 -5.172035 4.183259 
1 1 1   -2  -12   26 o   49.891   2.0266   32.659   2.6405   36.790   3.5097   27.271   4.0082   52.880   2.5414   45.268   3.4157 7.612801 4.257441 
1 1 1   -2  -12   27 o   6.8709   2.7569   0.2961   0.7541   0.3596   0.8221  -0.0409   1.8933   7.2551   2.8895   9.7208   4.1679 -2.465662 5.071542 
1 1 1   -2  -11    1 o  249.237   3.6732  811.843   23.909  805.689   33.573  818.175   34.056  248.182   5.1800  250.095   5.2143 -1.912766 7.349881 
1 1 1   -2  -11    2 o   95.015   3.7807  117.992   9.3812  117.992   9.3812   0.0000   0.0000   95.015   3.7807  ?   ?  0.000000 3.780690 
1 1 1   -2  -11    3 o  148.999   2.8112  290.036   10.939  287.853   15.423  292.246   15.517  148.400   3.9796  149.528   3.9737 -1.128326 5.623820 
1 1 1   -2  -11    5 o  103.882   2.6865  140.979   7.2883  141.749   9.9569  140.092   10.697  104.144   3.6610  103.526   3.9566 0.6180878 5.390526 
1 1 1   -2  -11    6 o  219.982   3.4067  632.390   19.571  735.274   31.026  564.400   25.222  237.093   5.0109  207.749   4.6488 29.34373 6.835234 
1 1 1   -2  -11    9 o  267.666   3.8065  936.733   26.608  1002.41   39.619  882.772   35.912  276.696   5.4829  259.683   5.2954 17.01273 7.622551 
1 1 1   -2  -11   10 o  143.788   2.7156  270.178   10.197  259.670   13.523  284.029   15.526  140.919   3.6745  147.359   4.0344 -6.440033 5.456991 
1 1 1   -2  -11   11 o  110.130   3.8238  158.659   10.998   0.0000   0.0000  158.659   10.998  ?   ?   110.130   3.8238 0.000000 3.823803 
1 1 1   -2  -11   12 o  349.148   4.6295  1596.79   42.212  1646.11   61.108  1551.76   58.380  353.925   6.6114  343.667   6.5048 10.25787 9.274847 
1 1 1   -2  -11   13 o  103.849   2.4290  140.964   6.5877  151.857   9.0790  128.853   9.5734  107.744   3.2266   99.220   3.6946 8.523621 4.905240 
1 1 1   -2  -11   14 o  164.996   3.8331  356.536   16.516  356.536   16.516   0.0000   0.0000  164.996   3.8331  ?   ?  0.000000 3.833088 
1 1 1   -2  -11   15 o  118.131   2.4692  182.473   7.6176  182.771   10.267  182.107   11.362  118.160   3.3272  117.911   3.6898 0.2490768 4.968389 
1 1 1   -2  -11   16 o  190.612   2.9997  475.474   14.932  480.685   20.816  469.952   21.431  191.458   4.1633  189.274   4.3357 2.183563 6.010951 
1 1 1   -2  -11   17 o   26.420   2.8723   9.2423   1.9499   6.8221   2.2618   16.247   3.8480   22.476   3.9999   34.926   4.3103 -12.44966 5.880298 
1 1 1   -2  -11   18 o  114.496   2.3910  171.461   7.1493  166.064   9.4916  178.538   10.869  112.603   3.2277  116.717   3.5659 -4.113869 4.809768 
1 1 1   -2  -11   19 o   57.583   2.0348   43.352   3.0600   46.055   3.7813   38.224   5.2087   59.335   2.4403   53.863   3.7258 5.471905 4.453830 
1 1 1   -2  -11   20 o  167.112   2.7919  365.598   12.184  374.972   17.370  356.518   17.096  169.026   3.9351  164.807   3.9720 4.219620 5.591254 
1 1 1   -2  -11   21 o  162.329   2.7385  345.049   11.609  347.533   16.340  342.518   16.497  162.690   3.8459  161.496   3.9115 1.193420 5.485517 
1 1 1   -2  -11   22 o   80.072   2.2495   83.902   4.7038   84.916   6.5616   82.830   6.7467   80.472   3.1222   79.464   3.2511 1.008591 4.507555 
1 1 1   -2  -11   23 o  130.422   2.4470  222.793   8.3346  222.058   11.645  223.565   11.934  130.014   3.4296  130.437   3.5035 -0.4232788 4.902739 
1 1 1   -2  -11   24 o   68.582   2.1576   61.599   3.8644   64.988   5.4412   58.151   5.4892   70.350   2.9616   66.521   3.1598 3.829140 4.330771 
1 1 1   -2  -11   25 o  105.834   2.2492  146.893   6.2167  151.261   8.8611  142.661   8.7239  107.169   3.1661  104.065   3.2100 3.103539 4.508731 
1 1 1   -2  -11   26 o   63.650   2.9961   53.405   4.9803   0.0000   0.0000   53.405   4.9803  ?   ?    63.650   2.9961 0.000000 2.996138 
1 1 1   -2  -11   27 o   51.616   1.9869   34.967   2.6783   39.096   3.7653   30.738   3.8106   54.471   2.6469   48.136   3.0470 6.335316 4.036137 
1 1 1   -2  -10    1 o  263.999   5.3696  911.471   37.020  911.471   37.020   0.0000   0.0000  263.999   5.3696  ?   ?  0.000000 5.369552 
1 1 1   -2  -10    2 o  167.310   2.9071  365.681   12.702  363.199   17.876  368.213   18.052  166.704   4.1062  167.850   4.1183 -1.146118 5.815594 
1 1 1   -2  -10    3 o  139.244   2.6813  253.271   9.7503  259.349   14.019  247.576   13.570  140.878   3.8106  137.644   3.7750 3.233658 5.363865 
1 1 1   -2  -10    4 o  514.826   6.4876  3468.66   87.225  3580.73  128.084  3371.75  119.112  522.436   9.3879  507.059   8.9951 15.37753 13.00169 
1 1 1   -2  -10    6 o  478.993   6.0838  3002.07   76.102  3027.49  108.491  2977.45  106.780  480.511   8.6456  476.539   8.5802 3.971924 12.18056 
1 1 1   -2  -10    7 o  122.589   2.6175  196.310   8.3798  210.512   11.924  182.449   11.779  126.924   3.5972  118.156   3.8175 8.767899 5.245297 
1 1 1   -2  -10    8 o  148.452   3.3297  287.962   12.909  300.672   22.548  281.766   15.744  151.592   5.6957  146.820   4.1061 4.772476 7.021452 
1 1 1   -2  -10    9 o  227.620   3.3948  677.059   20.180  737.042   30.278  629.117   27.069  237.390   4.8839  219.333   4.7258 18.05687 6.795975 
1 1 1   -2  -10   10 o  261.667   3.6877  894.981   25.200  852.711   33.485  950.185   38.267  255.299   5.0224  269.451   5.4382 -14.15210 7.402575 
1 1 1   -2  -10   11 o  393.802   5.0997  2029.77   52.446  2094.60   76.372  1971.92   72.149  399.541   7.3194  387.712   7.1257 11.82849 10.21516 
1 1 1   -2  -10   12 o  195.601   3.0311  500.092   15.483  500.933   21.461  499.179   22.359  195.673   4.1998  195.313   4.3836 0.3599701 6.070788 
1 1 1   -2  -10   13 o  218.336   3.2498  623.360   18.530  636.799   26.257  610.027   26.154  220.523   4.5593  215.827   4.6402 4.696274 6.505293 
1 1 1   -2  -10   14 o  191.626   2.9790  480.189   14.908  487.648   20.917  472.489   21.253  192.975   4.1506  189.934   4.2848 3.040894 5.965433 
1 1 1   -2  -10   15 o  209.038   3.1376  571.689   17.129  608.208   25.158  540.131   23.386  215.395   4.4724  202.993   4.4115 12.40132 6.281982 
1 1 1   -2  -10   16 o  128.919   2.4477  217.313   8.2406  212.796   11.117  222.823   12.277  127.497   3.3388  130.439   3.6041 -2.942368 4.912964 
1 1 1   -2  -10   17 o  151.479   2.6539  300.137   10.499  325.945   15.522  278.376   14.254  157.719   3.7686  145.759   3.7445 11.95937 5.312613 
1 1 1   -2  -10   18 o   31.215   2.7884   12.851   2.2491   13.175   2.9613   12.411   3.4577   31.496   3.6690   30.425   4.4863 1.070471 5.795561 
1 1 1   -2  -10   19 o  156.810   2.6530  321.740   10.864  319.416   15.154  324.198   15.584  156.088   3.7177  157.239   3.7950 -1.150803 5.312569 
1 1 1   -2  -10   20 o  108.392   2.2988  153.667   6.5072  160.205   9.3053  147.410   9.1032  110.586   3.2221  106.071   3.2862 4.515015 4.602299 
1 1 1   -2  -10   21 o   41.966   3.4572   23.246   3.7552   0.0000   0.0000   23.246   3.7552  ?   ?    41.966   3.4572 0.000000 3.457173 
1 1 1   -2  -10   22 o   97.495   2.2274  124.360   5.6712  126.917   8.0671  121.861   7.9744   98.396   3.1394   96.413   3.1671 1.983040 4.459420 
1 1 1   -2  -10   23 o   56.755   3.1109   42.371   4.5933   0.0000   0.0000   42.371   4.5933  ?   ?    56.755   3.1109 0.000000 3.110888 
1 1 1   -2  -10   24 o  128.897   2.3899  217.642   8.0450  216.689   11.279  218.628   11.478  128.414   3.3633  128.976   3.4078 -0.5624695 4.787995 
1 1 1   -2  -10   25 o   46.653   2.1807   28.520   2.6568   31.015   3.6701   25.773   3.8510   48.498   2.9112   44.117   3.3680 4.381401 4.451781 
1 1 1   -2  -10   26 o   11.016   3.4251   1.5933   1.0898   0.7142   1.2505   4.3682   2.2217   9.2713   3.6023   17.786   4.7090 -8.514313 5.928837 
1 1 1   -2  -10   27 o   74.081   2.0100   72.003   3.8887   70.316   5.3502   73.891   5.6620   73.045   2.8047   74.856   2.8963 -1.810867 4.031774 
1 1 1   -2  -10   28 o   37.347   4.4367   18.985   4.2425   0.0000   0.0000   18.985   4.2425  ?   ?    37.347   4.4367 0.000000 4.436712 
1 1 1   -2  -10   29 o   9.4390   3.7807   0.6115   1.4155  -0.3283   1.8718   1.8670   2.1634   9.2839   4.0611   13.002   4.8091 -3.717979 6.294491 
1 1 1   -2   -9    1 o  300.859   4.1230  1182.91   32.395  1207.85   46.884  1160.12   44.812  303.881   5.9079  297.829   5.7614 6.052032 8.252082 
1 1 1   -2   -9    4 o  459.099   5.8355  2756.73   69.965  2808.28  101.084  2709.32   96.937  462.969   8.3606  454.775   8.1620 8.193878 11.68407 
1 1 1   -2   -9    5 o  182.734   2.9703  436.204   14.175  484.381   21.598  399.751   18.787  192.516   4.2958  174.898   4.1132 17.61827 5.947490 
1 1 1   -2   -9    6 o  190.489   3.0082  474.022   14.965  496.420   21.830  454.166   20.555  194.893   4.2892  186.417   4.2221 8.476227 6.018546 
1 1 1   -2   -9    7 o  343.087   4.5406  1538.60   40.683  1601.05   59.861  1484.99   55.460  349.783   6.5531  336.894   6.3037 12.88898 9.092839 
1 1 1   -2   -9    8 o  387.342   5.0273  1961.72   50.854  2022.32   74.115  1907.81   69.905  392.999   7.2214  381.741   7.0121 11.25793 10.06565 
1 1 1   -2   -9    9 o   45.178   2.5675   26.748   3.0168   23.937   3.8006   31.535   4.9601   42.663   3.4404   48.966   3.9115 -6.302540 5.209230 
1 1 1   -2   -9   10 o   13.903   4.7354   2.3194   2.0588   4.3885   2.4387  -2.8126   3.8408   18.054   5.0008   11.892   5.4537 6.161183 7.399334 
1 1 1   -2   -9   11 o  198.131   3.0653  512.929   15.860  605.185   25.249  452.797   20.384  215.131   4.4941  186.102   4.1942 29.02916 6.147191 
1 1 1   -2   -9   12 o  245.899   3.4939  790.360   22.437  837.106   33.145  750.820   30.483  252.928   5.0179  239.553   4.8727 13.37546 6.994478 
1 1 1   -2   -9   13 o  195.910   3.0362  501.653   15.534  590.011   24.673  443.629   19.994  212.344   4.4492  184.153   4.1574 28.19128 6.089306 
1 1 1   -2   -9   14 o  166.643   2.7142  362.969   11.812  360.485   16.283  365.728   17.162  165.997   3.7561  167.185   3.9307 -1.187775 5.436777 
1 1 1   -2   -9   15 o  181.468   2.8454  430.578   13.485  396.590   17.511  480.106   21.138  174.061   3.8522  191.465   4.2275 -17.40414 5.719343 
1 1 1   -2   -9   16 o  114.119   2.3315  170.237   6.9483  163.294   9.4470  178.418   10.255  111.711   3.2382  116.760   3.3633 -5.048996 4.668833 
1 1 1   -2   -9   17 o  228.915   3.2946  685.955   19.696  694.765   28.027  677.358   27.684  230.094   4.6642  227.193   4.6660 2.901230 6.597437 
1 1 1   -2   -9   18 o   87.496   2.1654  100.081   4.9478  103.359   6.9928   96.793   7.0017   88.868   3.0131   85.992   3.1178 2.875961 4.335817 
1 1 1   -2   -9   19 o  185.414   2.8621  449.918   13.859  461.108   19.928  439.438   19.286  187.489   4.0700  183.037   4.0347 4.451447 5.730947 
1 1 1   -2   -9   20 o  140.734   2.4641  259.090   9.0564  258.407   12.744  259.787   12.873  140.423   3.4751  140.794   3.5010 -0.3708344 4.932852 
1 1 1   -2   -9   21 o  246.649   3.4578  797.426   22.272  823.070   32.545  774.835   30.546  250.067   4.9835  242.691   4.8196 7.375900 6.932761 
1 1 1   -2   -9   22 o  105.779   2.2289  146.370   6.1572  152.063   8.9111  141.169   8.5174  107.717   3.1678  103.790   3.1424 3.927284 4.461967 
1 1 1   -2   -9   23 o   28.195   3.8976   10.642   2.7931   0.0000   0.0000   10.642   2.7931  ?   ?    28.195   3.8976 0.000000 3.897565 
1 1 1   -2   -9   24 o   84.183   3.0308   92.973   6.6631   0.0000   0.0000   92.973   6.6631  ?   ?    84.183   3.0308 0.000000 3.030807 
1 1 1   -2   -9   25 o  114.613   2.2817  172.112   6.8294  177.904   9.7976  166.637   9.5246  116.329   3.2251  112.582   3.2396 3.747536 4.571182 
1 1 1   -2   -9   26 o  172.793   2.7457  392.472   12.390  394.200   17.562  390.759   17.482  172.594   3.8964  171.839   3.8956 0.7543335 5.509760 
1 1 1   -2   -9   27 f   66.869   2.0695   58.662   3.6140   60.587   5.1161   56.744   5.1059   67.807   2.8892   65.602   2.9803 2.205086 4.150842 
1 1 1   -2   -9   28 o   49.779   2.0883   32.548   2.7148   33.928   3.7436   31.018   3.9427   50.618   2.8435   48.316   3.1417 2.301476 4.237457 
1 1 1   -2   -9   29 o   33.855   2.1797   15.150   1.9169   13.114   2.4831   18.153   3.0156   31.292   3.0784   36.839   3.1652 -5.546925 4.415334 
1 1 1   -2   -8    1 o  341.364   4.5674  1523.54   40.718  1573.34   59.730  1480.30   55.653  346.659   6.5978  336.287   6.3369 10.37149 9.148112 
1 1 1   -2   -8    2 o  437.163   5.5889  2500.29   63.806  2571.92   93.241  2437.20   87.502  442.919   8.0610  431.224   7.7700 11.69495 11.19612 
1 1 1   -2   -8    3 o  241.659   3.4682  763.107   21.888  764.716   31.015  761.512   30.893  241.825   4.9111  241.318   4.9021 0.5064697 6.938984 
1 1 1   -2   -8    5 o  160.501   2.6920  336.504   11.284  348.556   16.372  325.599   15.573  163.317   3.8387  157.850   3.7777 5.467834 5.385779 
1 1 1   -2   -8    6 o  190.123   2.9592  472.200   14.693  459.374   20.154  486.751   21.466  187.485   4.1162  192.985   4.2593 -5.500015 5.923244 
1 1 1   -2   -8    7 o  224.951   3.2868  661.093   19.309  612.313   25.190  730.581   30.066  216.445   4.4565  236.405   4.8699 -19.95901 6.601208 
1 1 1   -2   -8    8 o   66.688   2.2294   58.085   3.8827   63.584   5.3958   52.180   5.5915   69.767   2.9615   63.106   3.4054 6.661541 4.513038 
1 1 1   -2   -8    9 o  199.386   4.3156  519.590   22.472   0.0000   0.0000  519.590   22.472  ?   ?   199.386   4.3156 0.000000 4.315627 
1 1 1   -2   -8   10 o  198.658   2.9929  515.570   15.527  517.684   21.763  513.377   22.160  199.019   4.1872  198.185   4.2816 0.8339081 5.988709 
1 1 1   -2   -8   12 o  154.731   2.6109  312.769   10.550  282.395   13.518  360.096   16.874  146.998   3.5214  165.978   3.8930 -18.98003 5.249337 
1 1 1   -2   -8   13 o  361.274   4.6829  1707.41   44.182  1744.40   63.721  1673.17   61.314  364.818   6.6882  357.315   6.5707 7.502625 9.375868 
1 1 1   -2   -8   14 o   43.555   3.5008   24.963   3.9483   0.0000   0.0000   24.963   3.9483  ?   ?    43.555   3.5008 0.000000 3.500759 
1 1 1   -2   -8   15 o  143.239   2.4933  268.141   9.3268  264.320   12.923  272.296   13.475  142.156   3.4809  144.279   3.5762 -2.122116 4.990594 
1 1 1   -2   -8   16 o  193.095   2.9116  487.587   14.682  502.471   21.215  473.904   20.341  195.870   4.1474  190.227   4.0945 5.642212 5.828011 
1 1 1   -2   -8   17 o  130.814   2.3691  223.710   8.0935  228.912   11.556  218.703   11.339  132.248   3.3461  129.264   3.3589 2.983917 4.741111 
1 1 1   -2   -8   18 o   58.674   2.0278   44.997   3.1072   47.201   4.4533   42.906   4.3375   60.066   2.8389   57.191   2.9138 2.875126 4.068143 
1 1 1   -2   -8   19 o  109.010   2.1979  155.364   6.2570  156.254   8.8653  154.480   8.8321  109.252   3.1072  108.629   3.1133 0.6225433 4.398581 
1 1 1   -2   -8   20 o   65.725   2.0154   56.472   3.4592   60.416   5.0134   52.888   4.7792   67.943   2.8255   63.566   2.8790 4.376514 4.033819 
1 1 1   -2   -8   21 o  101.653   2.1627  135.124   5.7414  135.260   8.1227  134.989   8.1164  101.630   3.0604  101.528   3.0611 0.1021423 4.328608 
1 1 1   -2   -8   22 o  145.523   2.4938  277.108   9.4773  271.041   13.167  283.630   13.652  143.772   3.5068  147.064   3.5548 -3.292328 4.993362 
1 1 1   -2   -8   23 o  111.334   2.2578  162.187   6.5647  165.285   9.3405  159.163   9.2282  112.278   3.1855  110.176   3.2073 2.102020 4.520399 
1 1 1   -2   -8   24 o   31.548   2.4016   13.107   1.9638   12.892   2.6215   13.381   2.9644   31.175   3.2686   31.707   3.6465 -0.5318680 4.896979 
1 1 1   -2   -8   25 o  126.523   2.4070  209.745   7.9533  221.663   11.607  199.197   10.920  129.840   3.4231  123.091   3.3969 6.748894 4.822532 
1 1 1   -2   -8   26 o   52.557   2.1548   36.204   2.9576   37.893   4.1280   34.424   4.2395   53.599   2.9605   51.036   3.1970 2.563564 4.357240 
1 1 1   -2   -8   27 o   78.365   2.1603   80.575   4.4210   76.371   6.0416   85.421   6.4868   76.114   3.0394   80.486   3.0861 -4.371773 4.331545 
1 1 1   -2   -8   28 o   73.003   3.1306   70.467   5.9684   0.0000   0.0000   70.467   5.9684  ?   ?    73.003   3.1306 0.000000 3.130558 
1 1 1   -2   -8   29 o   99.649   3.2756  131.949   8.5244   0.0000   0.0000  131.949   8.5244  ?   ?    99.649   3.2756 0.000000 3.275640 
1 1 1   -2   -8   30 o   15.137   3.8119   3.1969   1.5060   4.6708   1.9244   0.8677   2.4192   18.258   4.1323   11.970   4.8884 6.288138 6.400977 
1 1 1   -2   -7    1 o  242.588   3.4852  769.299   22.080  759.872   30.894  779.143   31.568  240.964   4.9094  243.995   4.9542 -3.031357 6.974685 
1 1 1   -2   -7    2 o  301.971   4.0837  1192.54   32.204  1178.66   44.983  1207.13   46.126  299.981   5.7420  303.569   5.8183 -3.588409 8.174483 
1 1 1   -2   -7    3 o  119.507   3.3745  186.682   10.532  186.682   10.532   0.0000   0.0000  119.507   3.3745  ?   ?  0.000000 3.374480 
1 1 1   -2   -7    4 o   40.603   2.2090   21.600   2.3335   22.430   3.3097   20.780   3.2907   41.313   3.0900   39.747   3.1972 1.566593 4.446387 
1 1 1   -2   -7    5 o   96.369   2.1963  121.310   5.5274  115.418   7.6493  127.748   7.9959   93.982   3.1166   98.875   3.0966 -4.892952 4.393462 
1 1 1   -2   -7    6 o  152.760   2.5863  304.839   10.318  285.601   13.816  329.101   15.515  147.831   3.5786  158.684   3.7439 -10.85304 5.179059 
1 1 1   -2   -7    7 o  111.579   3.2777  162.663   9.5509   0.0000   0.0000  162.663   9.5509  ?   ?   111.579   3.2777 0.000000 3.277677 
1 1 1   -2   -7    8 o  136.221   2.4384  242.369   8.6745  216.946   11.226  280.044   13.666  128.862   3.3359  146.401   3.5744 -17.53912 4.889175 
1 1 1   -2   -7    9 o   89.392   2.9292  104.384   6.8382  104.384   6.8382   0.0000   0.0000   89.392   2.9292  ?   ?  0.000000 2.929210 
1 1 1   -2   -7   10 o  164.666   2.6460  354.180   11.379  338.796   15.324  373.083   16.987  161.026   3.6441  168.971   3.8496 -7.945358 5.300847 
1 1 1   -2   -7   11 o   57.557   3.1292   43.408   4.6859   0.0000   0.0000   43.408   4.6859  ?   ?    57.557   3.1292 0.000000 3.129190 
1 1 1   -2   -7   12 o   97.415   2.9439  123.977   7.4894  123.977   7.4894   0.0000   0.0000   97.415   2.9439  ?   ?  0.000000 2.943920 
1 1 1   -2   -7   13 o  411.100   5.2327  2211.04   56.178  2224.07   79.860  2198.27   79.041  411.909   7.4239  409.521   7.3907 2.388641 10.47552 
1 1 1   -2   -7   14 o  230.042   3.2534  691.658   19.545  700.373   27.889  683.248   27.398  231.376   4.6156  228.532   4.5908 2.844025 6.509888 
1 1 1   -2   -7   15 o  245.304   3.4038  786.812   21.805  794.730   31.080  779.137   30.601  246.364   4.8306  243.939   4.8035 2.425079 6.812365 
1 1 1   -2   -7   17 o  189.457   2.8390  469.418   14.047  470.906   19.924  467.947   19.807  189.609   4.0237  189.014   4.0126 0.5952301 5.682531 
1 1 1   -2   -7   18 o  137.521   2.3836  247.263   8.5605  250.304   12.236  244.348   11.980  138.273   3.3886  136.622   3.3578 1.651672 4.770511 
1 1 1   -2   -7   19 o  127.239   2.3174  211.682   7.7003  211.378   10.864  211.988   10.916  127.062   3.2739  127.245   3.2850 -0.1822128 4.637853 
1 1 1   -2   -7   20 o  154.759   2.5599  313.303   10.346  322.093   14.889  305.095   14.387  156.771   3.6367  152.582   3.6106 4.188705 5.124617 
1 1 1   -2   -7   21 o  140.303   3.4827  257.974   12.761   0.0000   0.0000  257.974   12.761  ?   ?   140.303   3.4827 0.000000 3.482690 
1 1 1   -2   -7   22 o  191.849   2.9271  481.947   14.665  499.380   21.371  466.430   20.162  195.000   4.1965  188.482   4.0961 6.517502 5.864227 
1 1 1   -2   -7   23 o   42.430   2.1796   23.613   2.4070   17.981   3.1631   31.359   3.7101   36.884   3.3194   48.840   2.9222 -11.95570 4.422425 
1 1 1   -2   -7   24 f   85.347   3.1423   95.531   7.0038   0.0000   0.0000   95.531   7.0038  ?   ?    85.347   3.1423 0.000000 3.142321 
1 1 1   -2   -7   25 o   33.724   2.4508   14.978   2.1437   13.588   2.8105   16.911   3.3149   31.977   3.4186   35.681   3.6069 -3.704248 4.969544 
1 1 1   -2   -7   26 o  110.623   2.3658  160.461   6.8345  159.867   9.5722  161.079   9.7615  110.193   3.3263  110.595   3.3798 -0.4023972 4.742074 
1 1 1   -2   -7   27 o   56.603   2.2660   42.046   3.3496   41.154   4.5955   43.057   4.8927   55.779   3.1678   57.027   3.2994 -1.248516 4.573957 
1 1 1   -2   -7   28 o   75.420   3.2854   75.259   6.4710   0.0000   0.0000   75.259   6.4710  ?   ?    75.420   3.2854 0.000000 3.285434 
1 1 1   -2   -7   29 o   42.958   2.4087   24.392   2.6913   28.361   3.7127   19.997   3.9070   46.155   3.0981   38.476   3.9440 7.679161 5.015323 
1 1 1   -2   -7   30 f   68.732   2.2993   62.321   4.1271   61.137   5.6156   63.713   6.0859   67.763   3.1733   69.090   3.3730 -1.326233 4.631089 
1 1 1   -2   -6    1 o  163.171   2.7201  347.935   11.591  354.807   16.650  341.472   16.147  164.707   3.8709  161.585   3.8264 3.121918 5.442840 
1 1 1   -2   -6    2 o   75.212   3.0673   73.940   6.0248   73.940   6.0248   0.0000   0.0000   75.212   3.0673  ?   ?  0.000000 3.067336 
1 1 1   -2   -6    3 o  224.863   3.2488  661.005   19.078  681.508   27.785  642.716   26.242  228.184   4.6626  221.609   4.5343 6.575012 6.503886 
1 1 1   -2   -6    4 o  127.495   2.3649  212.377   7.8741  218.767   11.355  206.458   10.929  129.359   3.3612  125.669   3.3300 3.690582 4.731450 
1 1 1   -2   -6    5 o  191.359   4.1155  478.985   20.567   0.0000   0.0000  478.985   20.567  ?   ?   191.359   4.1155 0.000000 4.115463 
1 1 1   -2   -6    6 o  126.317   2.3273  208.451   7.6774  211.064   10.872  205.853   10.843  127.076   3.2760  125.496   3.3086 1.579781 4.656049 
1 1 1   -2   -6    7 o  275.525   3.7258  992.292   26.808  978.541   37.271  1007.03   38.589  273.472   5.2187  277.413   5.3265 -3.941071 7.456992 
1 1 1   -2   -6    8 o  403.553   5.1368  2129.86   54.137  2080.84   74.353  2185.16   78.977  398.590   7.1430  408.413   7.4047 -9.822906 10.28845 
1 1 1   -2   -6    9 o   66.238   1.9695   57.302   3.4068   63.057   4.7819   51.369   4.8549   69.480   2.6354   62.708   2.9646 6.772167 3.966601 
1 1 1   -2   -6   11 o  235.463   3.2865  724.336   20.209  735.487   28.884  713.642   28.286  237.204   4.6627  233.656   4.6355 3.547729 6.574829 
1 1 1   -2   -6   12 o  155.701   3.5781  316.775   14.549   0.0000   0.0000  316.775   14.549  ?   ?   155.701   3.5781 0.000000 3.578054 
1 1 1   -2   -6   13 o  381.166   4.8842  1899.94   48.619  1915.17   69.313  1885.18   68.215  382.401   6.9406  379.404   6.8847 2.997040 9.776091 
1 1 1   -2   -6   14 o  179.477   2.7193  420.851   12.746  426.948   18.218  415.005   17.838  180.721   3.8600  178.176   3.8336 2.544189 5.440231 
1 1 1   -2   -6   16 o  158.637   3.5933  329.181   14.887   0.0000   0.0000  329.181   14.887  ?   ?   158.637   3.5933 0.000000 3.593319 
1 1 1   -2   -6   17 o   92.397   2.0609  111.559   4.9728  110.341   6.9833  112.812   7.0830   91.857   2.9111   92.880   2.9201 -1.022705 4.123298 
1 1 1   -2   -6   18 o  136.826   2.3970  244.760   8.5651  237.255   11.841  252.996   12.405  134.632   3.3677  139.021   3.4168 -4.389420 4.797504 
1 1 1   -2   -6   19 o  129.958   3.3545  221.128   11.385   0.0000   0.0000  221.128   11.385  ?   ?   129.958   3.3545 0.000000 3.354499 
1 1 1   -2   -6   20 o   61.895   2.0626   50.081   3.3340   54.978   4.7600   45.366   4.6712   64.818   2.8120   58.790   3.0530 6.028152 4.150673 
1 1 1   -2   -6   21 f   68.868   2.1151   62.012   3.8040   60.264   5.2664   63.919   5.5006   67.847   2.9723   69.872   3.0145 -2.024406 4.233383 
1 1 1   -2   -6   22 o  145.650   2.5536  277.582   9.7132  270.297   13.417  285.606   14.080  143.583   3.5782  147.580   3.6532 -3.997406 5.113674 
1 1 1   -2   -6   23 o   52.827   3.3197   36.730   4.5566   0.0000   0.0000   36.730   4.5566  ?   ?    52.827   3.3197 0.000000 3.319690 
1 1 1   -2   -6   24 o   94.872   2.2914  117.796   5.6773  122.720   8.0558  112.937   8.0023   96.732   3.1889   92.782   3.3026 3.950386 4.590923 
1 1 1   -2   -6   25 o   91.798   3.3646  110.695   8.0660   0.0000   0.0000  110.695   8.0660  ?   ?    91.798   3.3646 0.000000 3.364608 
1 1 1   -2   -6   26 o   45.521   3.7589   27.508   4.4286   0.0000   0.0000   27.508   4.4286  ?   ?    45.521   3.7589 0.000000 3.758889 
1 1 1   -2   -6   27 o   49.327   3.6880   32.353   4.7164   0.0000   0.0000   32.353   4.7164  ?   ?    49.327   3.6880 0.000000 3.688008 
1 1 1   -2   -6   28 o   78.139   3.4518   80.853   7.0439   0.0000   0.0000   80.853   7.0439  ?   ?    78.139   3.4518 0.000000 3.451835 
1 1 1   -2   -6   29 o   28.973   2.9898   11.224   2.2297   13.671   2.9283   7.8487   3.4395   31.856   3.5821   23.498   5.6700 8.357746 6.706720 
1 1 1   -2   -6   30 f  112.401   2.5478  167.018   7.4787  180.232   10.831  154.979   10.339  116.077   3.5731  107.560   3.6807 8.516930 5.129730 
1 1 1   -2   -6   31 o   20.842   8.1018   5.2100   6.3279   5.2100   6.3279   0.0000   0.0000   20.842   8.1018  ?   ?  0.000000 8.101808 
1 1 1   -2   -5    1 o  122.221   2.3663  195.144   7.5528  203.275   10.936  187.729   10.444  124.712   3.3577  119.849   3.3367 4.862953 4.733742 
1 1 1   -2   -5    2 o  127.757   2.3867  213.227   7.9631  217.858   11.440  208.873   11.091  129.107   3.3931  126.418   3.3594 2.689064 4.774785 
1 1 1   -2   -5    3 o  147.488   2.5095  284.196   9.6660  282.912   13.659  285.483   13.681  147.114   3.5552  147.781   3.5448 -0.6673126 5.020469 
1 1 1   -2   -5    4 o  311.249   4.1193  1267.07   33.484  1286.91   48.177  1248.53   46.569  313.408   5.8863  308.717   5.7762 4.690308 8.246983 
1 1 1   -2   -5    5 o  136.143   2.3749  242.163   8.4439  244.225   12.004  240.144   11.880  136.681   3.3630  135.534   3.3564 1.146713 4.751302 
1 1 1   -2   -5    6 o  125.495   3.2076  205.871   10.512  205.871   10.512   0.0000   0.0000  125.495   3.2076  ?   ?  0.000000 3.207556 
1 1 1   -2   -5    7 o  116.617   3.1217  177.745   9.5070   0.0000   0.0000  177.745   9.5070  ?   ?   116.617   3.1217 0.000000 3.121674 
1 1 1   -2   -5    8 o  306.800   4.0442  1230.62   32.403  1282.12   47.770  1186.72   44.098  312.940   5.8452  301.104   5.6080 11.83633 8.100388 
1 1 1   -2   -5    9 o  336.611   4.3628  1481.17   38.352  1467.93   53.584  1495.08   54.916  334.922   6.1263  337.993   6.2215 -3.071075 8.731479 
1 1 1   -2   -5   10 o  342.631   6.2618  1535.83   56.030  1535.83   56.030   0.0000   0.0000  342.631   6.2618  ?   ?  0.000000 6.261832 
1 1 1   -2   -5   11 o  202.985   5.8849  538.890   31.196   0.0000   0.0000  538.890   31.196  ?   ?   202.985   5.8849 0.000000 5.884854 
1 1 1   -2   -5   12 o  150.941   4.8713  297.856   19.202   0.0000   0.0000  297.856   19.202  ?   ?   150.941   4.8713 0.000000 4.871273 
1 1 1   -2   -5   13 o  272.980   7.3533  976.066   52.422   0.0000   0.0000  976.066   52.422  ?   ?   272.980   7.3533 0.000000 7.353336 
1 1 1   -2   -5   14 o  372.759   4.7799  1817.22   46.531  1817.17   65.785  1817.29   65.825  372.458   6.7633  372.470   6.7671 -0.1159668E-01 9.567419 
1 1 1   -2   -5   15 o  178.826   3.8681  418.134   18.064   0.0000   0.0000  418.134   18.064  ?   ?   178.826   3.8681 0.000000 3.868098 
1 1 1   -2   -5   16 o  177.817   2.7355  413.250   12.703  418.541   18.120  408.137   17.814  178.868   3.8791  176.632   3.8618 2.235672 5.473615 
1 1 1   -2   -5   17 o   46.053   2.0245   27.712   2.4348   29.538   3.4248   25.846   3.4622   47.451   2.7759   44.356   3.0066 3.094303 4.092053 
1 1 1   -2   -5   18 o  159.862   2.6156  334.168   10.920  337.677   15.500  330.711   15.386  160.587   3.6961  158.921   3.7073 1.666336 5.234993 
1 1 1   -2   -5   19 o  170.137   2.7348  378.636   12.151  372.352   16.917  385.335   17.465  168.575   3.8427  171.480   3.9001 -2.904953 5.475092 
1 1 1   -2   -5   20 o   31.473   2.4696   13.035   2.0135   12.746   2.6742   13.413   3.0597   31.017   3.3549   31.771   3.7607 -0.7542210 5.039645 
1 1 1   -2   -5   21 o   19.786   3.2335   5.2599   1.6131   9.3066   2.1795   0.3583   2.3987   26.464   3.2200   11.532   4.8038 14.93185 5.783112 
1 1 1   -2   -5   22 o  169.391   2.7821  375.582   12.307  387.020   17.691  364.853   17.133  171.740   3.9444  166.751   3.9343 4.988815 5.571059 
1 1 1   -2   -5   23 o  154.505   2.6847  312.513   10.833  306.363   14.981  319.254   15.683  152.790   3.7545  155.951   3.8507 -3.161194 5.378115 
1 1 1   -2   -5   24 o   35.238   2.6834   16.357   2.4508   16.577   3.2154   16.052   3.7860   35.363   3.5288   34.672   4.2717 0.6915283 5.540709 
1 1 1   -2   -5   25 o   35.547   2.7691   16.664   2.5503   17.473   3.3458   15.543   3.9400   36.288   3.5771   34.027   4.5475 2.260933 5.785806 
1 1 1   -2   -5   26 f   27.095   3.0890   9.7712   2.1467   9.0732   2.7465   10.867   3.4414   25.884   4.2076   28.244   4.8397 -2.360743 6.413013 
1 1 1   -2   -5   27 f  157.456   2.8195  326.139   11.594  335.066   16.496  317.425   16.298  159.020   3.9723  154.743   4.0329 4.277435 5.660732 
1 1 1   -2   -5   28 o   67.974   2.4515   60.754   4.3517   63.409   5.9602   57.723   6.3685   69.249   3.2957   65.860   3.7180 3.389557 4.968411 
1 1 1   -2   -5   29 o   77.194   2.4785   78.529   4.9964   81.505   6.9093   75.266   7.2339   78.336   3.3774   75.157   3.6856 3.178703 4.999048 
1 1 1   -2   -5   30 o   70.133   2.4777   64.975   4.5381   63.103   6.1724   67.177   6.6951   68.664   3.4532   70.758   3.6355 -2.094315 5.014093 
1 1 1   -2   -5   31 o   58.254   2.5465   44.965   3.8740   47.293   5.3680   42.435   5.5966   59.274   3.4831   55.950   3.8538 3.324707 5.194567 
1 1 1   -2   -4    1 o  611.850   7.5714  4905.50  120.980  5024.85  176.250  4799.16  166.362  618.077   10.919  604.185   10.544 13.89136 15.17884 
1 1 1   -2   -4    2 o  323.441   4.2581  1367.55   35.967  1352.94   50.298  1382.85   51.451  321.530   5.9902  325.056   6.0610 -3.526031 8.521620 
1 1 1   -2   -4    3 o  306.700   4.0640  1229.60   32.551  1228.25   45.987  1230.95   46.080  306.366   5.7478  306.701   5.7531 -0.3356323 8.132375 
1 1 1   -2   -4    4 o  112.663   3.0991  165.855   9.1182  165.855   9.1182   0.0000   0.0000  112.663   3.0991  ?   ?  0.000000 3.099082 
1 1 1   -2   -4    6 o  198.883   2.8984  516.929   15.054  515.407   21.265  518.459   21.314  198.506   4.1021  199.092   4.0993 -0.5869751 5.799264 
1 1 1   -2   -4    8 o  161.121   2.8960  339.241   12.186  349.933   15.254  320.385   20.257  163.607   3.5702  156.461   4.9577 7.145844 6.109476 
1 1 1   -2   -4   12 f  275.872   4.2662  994.641   30.736  1000.47   37.848  983.355   52.670  276.616   5.2393  274.060   7.3591 2.555847 9.033637 
1 1 1   -2   -4   13 o  323.123   4.2199  1364.66   35.609  1358.78   50.108  1370.66   50.613  322.270   5.9538  323.672   5.9877 -1.402405 8.444001 
1 1 1   -2   -4   14 o  482.590   8.5726  3055.57  108.041   0.0000   0.0000  3055.57  108.041  ?   ?   482.590   8.5726 0.000000 8.572646 
1 1 1   -2   -4   15 o  280.401   5.3577  1029.12   39.233   0.0000   0.0000  1029.12   39.233  ?   ?   280.401   5.3577 0.000000 5.357732 
1 1 1   -2   -4   16 o  106.123   3.1525  147.226   8.7371   0.0000   0.0000  147.226   8.7371  ?   ?   106.123   3.1525 0.000000 3.152543 
1 1 1   -2   -4   17 o  160.449   2.6306  336.512   11.023  334.514   15.433  338.593   15.749  159.889   3.6960  160.856   3.7491 -0.9670410 5.264567 
1 1 1   -2   -4   18 o  277.686   3.7956  1009.74   27.525  1002.55   38.560  1017.21   39.304  276.310   5.3437  278.303   5.4079 -1.992798 7.602690 
1 1 1   -2   -4   19 o   78.845   3.1242   81.356   6.4329   0.0000   0.0000   81.356   6.4329  ?   ?    78.845   3.1242 0.000000 3.124223 
1 1 1   -2   -4   20 o   80.144   2.1915   83.976   4.5868   82.470   6.2916   85.684   6.7011   79.377   3.0351   80.900   3.1718 -1.523018 4.389992 
1 1 1   -2   -4   21 o   72.501   2.2266   68.735   4.2158   66.142   5.6971   71.873   6.2679   71.075   3.0693   74.079   3.2399 -3.003952 4.462921 
1 1 1   -2   -4   22 o  110.162   2.4036  158.749   6.9148  150.474   9.3799  168.600   10.234  107.160   3.3518  113.419   3.4551 -6.258553 4.813727 
1 1 1   -2   -4   23 o   81.966   2.3421   87.897   5.0134   96.193   7.0975   79.635   7.0827   85.677   3.1721   77.927   3.4803 7.750046 4.708971 
1 1 1   -2   -4   24 o   97.169   2.4104  123.591   6.1167  116.436   8.1639  132.748   9.2356   94.210   3.3182  100.565   3.5166 -6.354370 4.834970 
1 1 1   -2   -4   25 o   97.608   2.4613  124.793   6.2741  122.216   8.4903  127.894   9.3124   96.464   3.3703   98.636   3.6152 -2.171883 4.942504 
1 1 1   -2   -4   26 o   67.864   2.4685   60.386   4.3748   57.388   5.8418   64.213   6.6015   65.951   3.4034   69.723   3.6382 -3.771126 4.981924 
1 1 1   -2   -4   27 o   50.835   2.5861   34.040   3.4219   32.793   4.4752   35.796   5.3097   49.719   3.4683   51.838   3.9519 -2.119030 5.258024 
1 1 1   -2   -4   28 o   23.350   3.6178   7.3892   2.1347   8.2834   2.6934   5.8785   3.5008   24.574   4.3565   20.582   6.0872 3.991671 7.485468 
1 1 1   -2   -4   31 o   67.450   3.5962   61.323   6.3118   61.323   6.3118   0.0000   0.0000   67.450   3.5962  ?   ?  0.000000 3.596227 
1 1 1   -2   -3    1 o  439.586   5.5628  2527.32   63.860  2428.36   86.044  2648.68   95.285  430.580   7.6519  449.603   8.1152 -19.02228 11.15387 
1 1 1   -2   -3    2 o  523.514   6.5200  3586.77   89.139  3525.53  123.465  3653.44  128.830  518.466   9.1187  527.728   9.3479 -9.262024 13.05881 
1 1 1   -2   -3    3 o  454.822   5.7203  2706.07   67.944  2618.00   92.276  2810.36  100.415  446.988   7.9049  463.036   8.3040 -16.04758 11.46495 
1 1 1   -2   -3    4 o   72.672   2.7076   68.991   5.1387   68.991   5.1387   0.0000   0.0000   72.672   2.7076  ?   ?  0.000000 2.707619 
1 1 1   -2   -3    5 o  121.545   3.1037  193.033   9.8518  193.033   9.8518   0.0000   0.0000  121.545   3.1037  ?   ?  0.000000 3.103732 
1 1 1   -2   -3    6 o  143.885   2.7107  270.503   10.186  285.912   13.017  246.170   16.358  147.901   3.3702  137.182   4.5661 10.71936 5.675187 
1 1 1   -2   -3   10 o  539.434   7.7788  3813.03  109.584  3989.71  141.517  3548.43  173.186  551.212   9.8309  518.833   12.782 32.37897 16.12516 
1 1 1   -2   -3   12 o  476.818   5.9694  2973.81   74.332  2922.34  102.841  3030.10  107.562  472.289   8.3380  480.874   8.5651 -8.584686 11.95337 
1 1 1   -2   -3   13 o  200.677   2.9487  526.094   15.454  519.253   21.528  533.366   22.197  199.324   4.1356  202.011   4.2075 -2.687317 5.899717 
1 1 1   -2   -3   14 o  154.044   2.5400  309.977   10.218  307.624   14.275  312.448   14.633  153.428   3.5628  154.624   3.6238 -1.196121 5.081834 
1 1 1   -2   -3   15 o  212.755   4.4117  591.971   24.512   0.0000   0.0000  591.971   24.512  ?   ?   212.755   4.4117 0.000000 4.411710 
1 1 1   -2   -3   16 o  175.145   2.7749  400.898   12.693  408.420   18.116  393.646   17.788  176.705   3.9257  173.479   3.9264 3.225525 5.552273 
1 1 1   -2   -3   17 o  185.039   2.8728  447.639   13.882  439.573   19.196  456.483   20.100  183.257   4.0111  186.736   4.1217 -3.478989 5.751247 
1 1 1   -2   -3   18 o  215.922   4.5313  611.213   25.551   0.0000   0.0000  611.213   25.551  ?   ?   215.922   4.5313 0.000000 4.531264 
1 1 1   -2   -3   19 o   54.772   2.2200   39.217   3.1755   39.819   4.3325   38.520   4.6679   55.081   3.0235   54.144   3.3172 0.9371643 4.488373 
1 1 1   -2   -3   20 o   79.363   2.2436   82.352   4.6502   81.751   6.3565   83.044   6.8207   79.028   3.0799   79.637   3.2796 -0.6092148 4.499087 
1 1 1   -2   -3   21 o  175.229   2.8788  401.901   13.174  405.331   18.549  398.410   18.713  175.771   4.0410  174.249   4.1123 1.521622 5.765444 
1 1 1   -2   -3   22 o  114.436   3.5797  171.687   10.698   0.0000   0.0000  171.687   10.698  ?   ?   114.436   3.5797 0.000000 3.579749 
1 1 1   -2   -3   23 o   83.919   2.3975   92.146   5.2543   89.704   7.0916   95.118   7.8235   82.726   3.2825   85.162   3.5177 -2.435982 4.811354 
1 1 1   -2   -3   24 o  176.488   2.9663  408.245   13.672  406.510   18.978  410.118   19.712  175.803   4.1337  176.537   4.2756 -0.7339630 5.947100 
1 1 1   -2   -3   25 f   94.802   2.5030  117.736   6.1968  115.923   8.3572  119.950   9.2358   93.940   3.4066   95.506   3.7030 -1.565872 5.031576 
1 1 1   -2   -3   28 o   48.952   2.7478   31.666   3.4985   33.121   4.6018   29.673   5.3855   49.872   3.5565   46.930   4.4473 2.941956 5.694477 
1 1 1   -2   -3   29 o   33.796   3.2439   15.287   2.8279   12.321   3.6063   20.022   4.5569   29.865   4.7855   38.275   4.6547 -8.410345 6.675917 
1 1 1   -2   -3   30 o   49.794   3.7811   33.446   4.8801   33.446   4.8801   0.0000   0.0000   49.794   3.7811  ?   ?  0.000000 3.781096 
1 1 1   -2   -3   31 o   24.352   3.8558   8.1859   2.3705   7.8028   3.1980   8.6532   3.5316   23.254   5.3739   24.412   5.6512 -1.158072 7.798368 
1 1 1   -2   -2    1 o  492.067   6.1535  3167.97   79.075  3139.22  110.619  3198.01  113.080  489.352   8.6559  493.887   8.7672 -4.535461 12.32028 
1 1 1   -2   -2    2 o  248.908   3.4331  809.492   22.316  818.766   31.923  800.628   31.209  250.250   4.8846  247.466   4.8291 2.783798 6.868777 
1 1 1   -2   -2    3 o  304.512   4.0127  1211.83   31.910  1195.18   44.439  1229.56   45.850  302.288   5.6292  306.597   5.7264 -4.308716 8.029901 
1 1 1   -2   -2    4 o  400.555   5.0796  2098.00   53.136  2109.50   75.597  2086.76   74.701  401.362   7.2123  399.200   7.1654 2.161591 10.16664 
1 1 1   -2   -2    5 o  303.909   4.6057  1207.60   36.554  1206.42   44.730  1209.98   63.423  303.660   5.6405  303.805   7.9939 -0.1446533 9.783581 
1 1 1   -2   -2    6 o  316.416   8.2934  1314.18   68.531   0.0000   0.0000  1314.18   68.531  ?   ?   316.416   8.2934 0.000000 8.293376 
1 1 1   -2   -2    7 o   96.149   2.2657  120.774   5.6891  124.710   7.0840  113.626   9.5477   97.690   2.7767   93.212   3.9222 4.477882 4.805613 
1 1 1   -2   -2    8 o   75.646   3.6887   74.828   7.2872   0.0000   0.0000   74.828   7.2872  ?   ?    75.646   3.6887 0.000000 3.688741 
1 1 1   -2   -2   10 o  126.454   3.1908  208.932   10.537   0.0000   0.0000  208.932   10.537  ?   ?   126.454   3.1908 0.000000 3.190846 
1 1 1   -2   -2   11 o  304.028   4.0200  1207.90   31.918  1223.40   45.625  1193.05   44.667  305.849   5.7122  302.036   5.6628 3.813385 8.043399 
1 1 1   -2   -2   12 o  146.881   2.4686  281.789   9.4693  285.826   13.411  277.776   13.373  147.909   3.4719  145.810   3.5118 2.098770 4.938296 
1 1 1   -2   -2   13 o   44.995   3.0847   26.574   3.6028   0.0000   0.0000   26.574   3.6028  ?   ?    44.995   3.0847 0.000000 3.084657 
1 1 1   -2   -2   14 o  414.698   5.2814  2249.49   57.198  2220.84   79.522  2280.19   82.330  411.707   7.3962  417.140   7.5576 -5.433502 10.57452 
1 1 1   -2   -2   15 o  444.127   5.6364  2582.07   65.374  2528.19   90.007  2642.24   95.110  438.952   7.8517  448.669   8.1172 -9.716858 11.29326 
1 1 1   -2   -2   16 o  172.622   2.7687  389.428   12.481  377.024   16.983  403.997   18.406  169.785   3.8301  175.740   4.0104 -5.954681 5.545558 
1 1 1   -2   -2   17 o  213.742   3.1664  597.441   17.674  607.674   25.181  587.505   24.814  215.403   4.4763  211.797   4.4862 3.606247 6.337476 
1 1 1   -2   -2   18 o  143.299   2.5805  268.483   9.6569  267.082   13.382  270.004   13.950  142.838   3.5874  143.604   3.7197 -0.7655945 5.167741 
1 1 1   -2   -2   19 o  140.837   2.5775  259.398   9.4802  253.238   12.944  266.527   13.924  139.057   3.5643  142.638   3.7379 -3.581039 5.164912 
1 1 1   -2   -2   20 o   76.421   2.2873   76.363   4.5650   81.028   6.3287   71.304   6.5910   78.676   3.0802   73.783   3.4206 4.893280 4.603020 
1 1 1   -2   -2   21 o  193.327   4.3861  490.777   22.144   0.0000   0.0000  490.777   22.144  ?   ?   193.327   4.3861 0.000000 4.386054 
1 1 1   -2   -2   22 o   35.037   2.7610   16.167   2.5058   16.143   3.2633   16.203   3.9117   34.901   3.6337   34.848   4.3961 0.5274582E-01 5.703431 
1 1 1   -2   -2   23 o   76.551   3.6165   76.880   7.2301   0.0000   0.0000   76.880   7.2301  ?   ?    76.551   3.6165 0.000000 3.616548 
1 1 1   -2   -2   26 f   50.311   2.7242   33.320   3.5659   34.953   4.7753   31.262   5.3615   51.385   3.5809   48.437   4.2826 2.947979 5.582431 
1 1 1   -2   -2   27 o   75.915   2.5896   75.741   5.1339   77.738   6.9240   73.302   7.6513   76.717   3.4560   74.263   3.9595 2.453445 5.255591 
1 1 1   -2   -2   28 o   78.647   2.6299   81.444   5.4015   85.735   7.3508   76.408   7.9637   80.434   3.4995   75.645   4.0459 4.788605 5.349378 
1 1 1   -2   -2   29 o   62.525   2.7755   51.672   4.5320   57.989   6.2189   44.519   6.6180   65.860   3.6297   57.336   4.4549 8.524258 5.746374 
1 1 1   -2   -2   30 o   56.724   2.7560   42.651   4.0826   39.905   5.4318   46.216   6.1896   54.360   3.8512   58.402   4.0840 -4.041641 5.613402 
1 1 1   -2   -2   31 o   31.103   3.4613   13.141   2.7638   12.956   3.7548   13.361   4.0829   30.310   4.9117   30.614   5.2987 -0.3038597 7.224995 
1 1 1   -2   -2   32 o   34.129   4.9711   16.585   4.3005   16.585   4.3005   0.0000   0.0000   34.129   4.9711  ?   ?  0.000000 4.971102 
1 1 1   -2   -1    1 o  115.886   2.2171  175.404   6.7098  186.079   9.8337  166.104   9.1784  119.345   3.1551  112.758   3.1169 6.586784 4.435111 
1 1 1   -2   -1    2 o  342.234   4.4383  1530.95   39.668  1531.64   56.145  1530.27   56.052  342.131   6.2838  341.979   6.2762 0.1517029 8.881262 
1 1 1   -2   -1    3 o  379.298   4.8459  1880.89   48.001  1908.17   69.000  1855.31   66.820  381.792   6.9204  376.484   6.7962 5.307861 9.699476 
1 1 1   -2   -1    4 o  301.805   3.9739  1190.36   31.321  1193.95   44.427  1186.81   44.164  302.133   5.6307  301.229   5.6141 0.9033203 7.951229 
1 1 1   -2   -1    5 o  335.138   4.3393  1468.25   37.978  1492.57   54.726  1445.65   52.747  337.704   6.2053  332.370   6.0770 5.334808 8.685311 
1 1 1   -2   -1    6 o  124.121   2.2020  201.236   7.1375  193.884   9.8953  209.211   10.305  121.811   3.1106  126.534   3.1185 -4.722923 4.404702 
1 1 1   -2   -1    7 o  259.599   3.5250  881.041   23.898  842.968   32.312  927.016   35.507  253.789   4.8752  266.110   5.1092 -12.32137 7.061995 
1 1 1   -2   -1    9 o  137.733   2.3654  247.831   8.5083  257.889   12.406  238.899   11.691  140.463   3.3820  135.195   3.3113 5.267502 4.733110 
1 1 1   -2   -1   10 o  143.031   3.4345  267.328   12.829   0.0000   0.0000  267.328   12.829  ?   ?   143.031   3.4345 0.000000 3.434457 
1 1 1   -2   -1   11 o  367.686   4.7401  1767.24   45.515  1746.06   63.452  1789.70   65.325  365.282   6.6516  369.804   6.7641 -4.522675 9.486662 
1 1 1   -2   -1   12 o  279.417   5.3678  1020.88   39.169   0.0000   0.0000  1020.88   39.169  ?   ?   279.417   5.3678 0.000000 5.367797 
1 1 1   -2   -1   13 o  388.145   4.9862  1969.84   50.542  1956.42   70.783  1983.80   72.193  386.569   7.0114  389.251   7.1019 -2.682220 9.979802 
1 1 1   -2   -1   15 o  255.237   3.5702  851.528   23.798  867.420   34.088  836.419   33.237  257.473   5.0697  252.833   5.0338 4.639191 7.144321 
1 1 1   -2   -1   16 o   80.232   3.2760   84.158   6.8641   0.0000   0.0000   84.158   6.8641  ?   ?    80.232   3.2760 0.000000 3.275986 
1 1 1   -2   -1   17 o   45.472   2.3515   27.095   2.7829   23.785   3.6595   31.634   4.2856   42.514   3.3224   49.062   3.3651 -6.548080 4.728891 
1 1 1   -2   -1   18 o   96.093   2.3225  120.703   5.8282  117.098   7.8646  125.093   8.6801   94.602   3.1834   97.764   3.3998 -3.162285 4.657491 
1 1 1   -2   -1   19 o   45.365   2.4144   26.985   2.8500   26.189   3.7598   28.061   4.3698   44.611   3.2495   46.142   3.6564 -1.530605 4.891668 
1 1 1   -2   -1   20 o  141.139   2.6434  260.601   9.7432  268.598   13.737  252.505   13.821  143.163   3.6742  138.789   3.8133 4.374435 5.295370 
1 1 1   -2   -1   21 o   46.786   2.4931   28.716   3.0352   26.983   3.9895   31.098   4.6767   45.254   3.4005   48.561   3.7159 -3.307014 5.037006 
1 1 1   -2   -1   23 o  148.051   2.7728  287.029   10.721  283.651   14.694  290.874   15.677  146.988   3.8279  148.804   4.0342 -1.815292 5.561241 
1 1 1   -2   -1   24 o  127.261   2.6787  212.147   8.9026  205.449   12.002  220.342   13.275  125.061   3.6748  129.459   3.9264 -4.398842 5.377783 
1 1 1   -2   -1   25 o  149.087   2.8588  291.534   11.130  294.921   15.409  287.838   16.095  149.650   3.9429  147.768   4.1707 1.882233 5.739451 
1 1 1   -2   -1   26 o   64.005   2.6549   53.772   4.4376   53.284   5.8821   54.417   6.7608   63.485   3.5622   64.041   4.0635 -0.5555000 5.403881 
1 1 1   -2   -1   27 o  128.158   2.7915  216.144   9.3428  213.157   12.605  219.786   13.918  126.848   3.8050  128.634   4.1431 -1.786453 5.625269 
1 1 1   -2   -1   28 o   48.848   2.8829   31.593   3.6613   32.829   4.7815   29.840   5.6926   49.574   3.7205   46.931   4.7082 2.643059 6.000765 
1 1 1   -2   -1   29 f   26.809   3.8628   9.7988   2.6264   6.9695   3.2850   14.812   4.3725   22.106   5.6644   32.555   5.3273 -10.44856 7.775953 
1 1 1   -2   -1   30 o   15.517   5.0162   3.2542   2.3174   9.8142   3.1424  -4.5663   3.4311   26.464   4.7201   9.7346   4.6710 16.72910 6.640612 
1 1 1   -2   -1   31 o   34.982   3.4183   16.591   3.0829   17.307   4.2378   15.787   4.4933   35.165   4.7350   33.260   5.3548 1.904900 7.148015 
1 1 1   -2   -1   32 o   23.320   4.6564   7.8010   2.7365   9.5609   3.9254   6.1371   3.8169   25.223   6.0393   20.281   6.4254 4.941374 8.818082 
1 1 1   -2    0    1 o   98.907   2.1035  127.767   5.4332  135.323   7.9226  121.058   7.4653  101.777   2.9807   96.264   2.9696 5.513786 4.207476 
1 1 1   -2    0    2 o  203.913   2.9811  543.196   15.875  536.086   22.187  550.655   22.724  202.527   4.1949  205.258   4.2393 -2.731461 5.964030 
1 1 1   -2    0    3 o   47.717   1.8467   29.736   2.3013   28.594   3.2411   30.897   3.2680   46.711   2.6680   48.566   2.5860 -1.855518 3.715606 
1 1 1   -2    0    4 o  357.227   4.5977  1668.16   42.892  1680.98   61.239  1655.82   60.094  358.391   6.5430  355.708   6.4691 2.682343 9.201103 
1 1 1   -2    0    5 o  323.465   4.2182  1367.68   35.633  1345.13   49.475  1391.99   51.364  320.622   5.9088  326.144   6.0305 -5.522644 8.442770 
1 1 1   -2    0    6 f  372.788   4.7733  1817.71   46.470  1793.09   64.750  1843.85   66.732  369.952   6.7020  375.131   6.8117 -5.179199 9.555931 
1 1 1   -2    0    7 o  194.663   2.8751  495.212   14.616  495.392   20.739  495.034   20.603  194.617   4.0804  194.548   4.0552 0.6837463E-01 5.752793 
1 1 1   -2    0    8 o  172.171   2.6817  387.361   12.058  373.467   16.592  402.912   17.554  168.992   3.7596  175.523   3.8294 -6.530487 5.366463 
1 1 1   -2    0   10 o  316.803   5.9168  1313.29   48.952   0.0000   0.0000  1313.29   48.952  ?   ?   316.803   5.9168 0.000000 5.916805 
1 1 1   -2    0   11 o   70.731   2.0952   65.340   3.8702   66.193   5.4593   64.478   5.4876   71.184   2.9367   70.255   2.9909 0.9290161 4.191625 
1 1 1   -2    0   12 o  209.717   4.3824  574.831   24.002  574.831   24.002   0.0000   0.0000  209.717   4.3824  ?   ?  0.000000 4.382443 
1 1 1   -2    0   14 o  427.368   5.4568  2389.56   60.902  2348.37   84.209  2434.73   88.186  423.277   7.6180  430.942   7.8359 -7.665314 10.92858 
1 1 1   -2    0   15 o  419.888   5.3833  2307.88   59.030  2354.21   85.236  2265.17   81.831  423.530   7.7062  415.488   7.5416 8.041962 10.78250 
1 1 1   -2    0   16 o  183.592   2.9322  440.578   14.058  433.257   19.432  448.618   20.364  181.971   4.0891  185.158   4.2114 -3.186584 5.869946 
1 1 1   -2    0   17 o  272.111   3.8022  969.126   27.020  1008.50   39.530  934.601   37.016  277.236   5.4599  266.921   5.3103 10.31567 7.616417 
1 1 1   -2    0   18 o  170.262   2.8645  379.184   12.737  387.054   18.029  371.341   17.997  171.877   4.0166  168.341   4.0936 3.535797 5.735026 
1 1 1   -2    0   19 o  114.661   2.4860  171.928   7.4441  175.906   10.361  167.684   10.702  115.901   3.4232  113.141   3.6221 2.760216 4.983723 
1 1 1   -2    0   21 o  187.323   3.0570  459.496   14.955  451.839   20.536  468.141   21.821  185.513   4.2389  188.784   4.4261 -3.270615 6.128464 
1 1 1   -2    0   22 o   64.420   2.5316   54.304   4.2589   52.443   5.6368   56.779   6.5014   63.158   3.4304   65.675   3.8070 -2.516499 5.124517 
1 1 1   -2    0   23 o  102.600   2.5727  137.809   6.8933  134.787   9.2784  141.532   10.298  101.358   3.5053  103.820   3.7983 -2.462265 5.168579 
1 1 1   -2    0   24 o   44.555   2.9024   26.131   3.3587   24.604   4.2629   28.631   5.4540   43.096   3.8275   46.387   4.5612 -3.290176 5.954343 
1 1 1   -2    0   25 o   38.792   3.0915   19.882   3.1059   18.108   3.9544   22.738   5.0181   36.822   4.1867   41.199   4.7511 -4.376514 6.332540 
1 1 1   -2    0   26 o  130.411   2.8183  223.485   9.5982  228.143   13.247  218.336   13.927  131.399   3.8602  128.425   4.1525 2.974258 5.669633 
1 1 1   -2    0   27 o   66.162   2.7272   57.611   4.7121   60.797   6.2310   53.356   7.2020   67.696   3.5368   63.132   4.3956 4.563831 5.641849 
1 1 1   -2    0   28 o   45.004   2.9626   26.872   3.4624   25.108   4.5010   29.429   5.4191   43.202   4.0362   46.640   4.5052 -3.438530 6.048813 
1 1 1   -2    0   29 o   68.793   2.7805   62.637   4.9953   63.402   6.7386   61.704   7.4426   68.732   3.7686   67.561   4.2398 1.170486 5.672554 
1 1 1   -2    0   30 o   51.724   2.9953   35.734   4.0287   40.626   5.4779   29.970   5.9456   54.770   3.8544   46.438   4.9803 8.331974 6.297614 
1 1 1   -2    0   31 o   46.398   3.1338   28.965   3.7750   41.652   5.8211   19.756   4.9593   55.146   4.0707   37.279   5.2386 17.86757 6.634293 
1 1 1   -2    0   32 o   40.880   3.4074   22.784   3.6045   24.335   5.1426   21.285   5.0537   41.399   4.8485   38.491   5.1572 2.907242 7.078450 
1 1 1   -2    1    1 f  410.828   5.2248  2207.06   56.056  2235.85   80.452  2179.90   78.149  413.189   7.4558  408.005   7.3344 5.183350 10.45854 
1 1 1   -2    1    2 o  244.769   3.3968  782.787   21.713  782.338   30.683  783.238   30.731  244.624   4.8029  244.764   4.8076 -0.1404419 6.795660 
1 1 1   -2    1    3 o  158.391   2.5542  327.701   10.565  340.754   15.405  316.109   14.517  161.486   3.6529  155.539   3.5739 5.947098 5.110457 
1 1 1   -2    1    4 o  428.036   5.4128  2396.25   60.506  2383.97   85.065  2408.83   86.080  426.595   7.6355  428.804   7.6869 -2.209564 10.83467 
1 1 1   -2    1    5 o  195.555   2.8979  499.615   14.799  510.568   21.364  489.510   20.521  197.631   4.1394  193.516   4.0605 4.114532 5.798449 
1 1 1   -2    1    6 o  232.126   3.2690  704.191   19.817  691.785   27.574  717.443   28.499  229.975   4.5911  234.195   4.6597 -4.219803 6.541552 
1 1 1   -2    1    7 o   51.495   1.9800   34.640   2.6627   37.520   3.9157   32.163   3.6316   53.508   2.8120   49.529   2.8193 3.979160 3.981984 
1 1 1   -2    1    8 o   22.496   2.5070   6.6943   1.4478   9.9710   2.2425   4.3527   1.8958   27.435   3.1896   17.885   4.1405 9.549335 5.226587 
1 1 1   -2    1    9 o  339.725   4.4442  1509.36   39.429  1540.82   57.129  1480.73   54.486  342.966   6.3784  336.241   6.2049 6.725311 8.898590 
1 1 1   -2    1   10 o  389.061   7.0752  1982.05   71.887   0.0000   0.0000  1982.05   71.887  ?   ?   389.061   7.0752 0.000000 7.075221 
1 1 1   -2    1   11 o  206.341   3.0831  556.201   16.613  552.629   23.365  559.854   23.627  205.631   4.3509  206.969   4.3713 -1.338898 6.167572 
1 1 1   -2    1   12 o   63.986   3.2245   53.624   5.3708   0.0000   0.0000   53.624   5.3708  ?   ?    63.986   3.2245 0.000000 3.224460 
1 1 1   -2    1   13 f  452.185   8.1437  2680.09   96.168   0.0000   0.0000  2680.09   96.168  ?   ?   452.185   8.1437 0.000000 8.143703 
1 1 1   -2    1   14 o  110.462   2.4452  159.395   7.0538  162.428   9.9649  156.348   9.9862  111.486   3.4226  109.377   3.4961 2.108505 4.892517 
1 1 1   -2    1   15 o  298.970   4.0763  1168.98   31.827  1135.13   43.446  1208.18   46.756  294.397   5.6509  303.680   5.8955 -9.283844 8.166418 
1 1 1   -2    1   16 o   38.960   2.7273   19.936   2.7574   19.705   3.7143   20.220   4.1155   38.633   3.7278   39.096   4.0915 -0.4633179 5.535058 
1 1 1   -2    1   17 o  298.237   5.9120  1168.62   46.046  1161.94   64.627  1175.52   65.620  296.474   8.3471  298.167   8.4272 -1.692871 11.86138 
1 1 1   -2    1   19 o  105.486   2.5159  145.529   6.9309  140.674   9.3702  151.394   10.299  103.638   3.4621  107.494   3.6688 -3.856361 5.044393 
1 1 1   -2    1   20 o  121.735   2.6104  193.886   8.2988  190.764   11.309  197.530   12.216  120.646   3.5893  122.738   3.8112 -2.092201 5.235278 
1 1 1   -2    1   21 o   31.947   3.2919   13.513   2.7072   13.925   3.5392   12.932   4.2027   32.282   4.3054   30.890   5.4068 1.392471 6.911612 
1 1 1   -2    1   22 o   50.213   2.7225   33.103   3.5567   35.761   4.8047   29.882   5.2900   52.099   3.5526   47.493   4.3121 4.605808 5.587052 
1 1 1   -2    1   23 o  145.552   2.8636  277.567   10.885  275.517   14.942  279.884   15.889  144.794   3.9515  145.883   4.1704 -1.089844 5.745175 
1 1 1   -2    1   24 o  126.070   2.7710  208.317   9.1231  213.893   12.549  202.066   13.287  127.543   3.7675  123.886   4.1067 3.656937 5.573085 
1 1 1   -2    1   25 o   39.758   3.1536   20.898   3.2475   18.817   4.1149   24.334   5.2878   37.511   4.2771   42.595   4.8395 -5.083778 6.458633 
1 1 1   -2    1   26 o   56.117   2.8651   41.524   4.1849   37.981   5.3533   47.092   6.7108   53.447   3.8613   59.405   4.3561 -5.957863 5.821056 
1 1 1   -2    1   27 o  109.553   2.7531  158.077   7.8767  152.143   10.373  166.159   12.105  107.102   3.7086  111.708   4.1495 -4.606354 5.565249 
1 1 1   -2    1   28 o   57.838   2.8208   44.185   4.2606   39.916   5.5311   50.414   6.6815   54.558   3.9079   61.223   4.2044 -6.664616 5.740123 
1 1 1   -2    1   29 o   67.092   2.8204   59.657   4.9416   55.543   6.4963   65.306   7.6127   64.203   3.8929   69.452   4.2172 -5.249290 5.739299 
1 1 1   -2    1   30 o   82.755   2.7926   91.041   6.0351   89.856   8.1887   92.450   8.9293   81.568   3.8441   82.410   4.1625 -0.8422241 5.665995 
1 1 1   -2    1   31 o   30.694   4.0176   13.056   3.1431   12.591   4.5005   13.498   4.3916   29.101   6.1162   30.362   5.7491 -1.260931 8.394049 
1 1 1   -2    1   32 o   31.447   9.8119   17.941   8.9343   17.941   8.9343   0.0000   0.0000   31.447   9.8119  ?   ?  0.000000 9.811925 
1 1 1   -2    2    1 o  174.655   2.7330  398.471   12.466  415.025   18.197  383.835   17.111  178.208   3.9100  171.384   3.8231 6.823883 5.468476 
1 1 1   -2    2    2 o  602.342   7.4436  4751.53  117.091  4777.58  166.689  4726.16  164.516  603.082   10.584  599.855   10.502 3.227173 14.90981 
1 1 1   -2    2    3 o  352.809   4.5717  1627.20   42.123  1591.05   58.069  1667.34   61.195  348.680   6.3771  356.918   6.5652 -8.237976 9.152570 
1 1 1   -2    2    4 o  327.425   4.2962  1401.46   36.736  1397.91   51.815  1405.04   52.092  326.826   6.0708  327.656   6.0878 -0.8299561 8.597400 
1 1 1   -2    2    5 o  362.619   4.6884  1719.79   44.398  1756.69   64.400  1686.36   61.293  366.172   6.7345  358.802   6.5412 7.370422 9.388347 
1 1 1   -2    2    6 o  204.770   3.0318  548.006   16.213  515.930   21.715  588.414   24.372  198.606   4.1866  212.080   4.4005 -13.47391 6.073911 
1 1 1   -2    2    7 o   81.393   3.0254   86.591   6.4308   86.591   6.4308   0.0000   0.0000   81.393   3.0254  ?   ?  0.000000 3.025406 
1 1 1   -2    2    8 o  167.030   2.7072  364.546   11.809  365.587   16.816  363.533   16.587  167.209   3.8508  166.742   3.8093 0.4679260 5.416591 
1 1 1   -2    2    9 o  210.759   3.1427  580.398   17.298  651.598   27.150  531.750   22.442  223.224   4.6573  201.677   4.2610 21.54684 6.312416 
1 1 1   -2    2   10 o  177.185   2.8610  410.109   13.239  453.950   20.506  378.774   17.336  186.370   4.2131  170.251   3.8990 16.11867 5.740441 
1 1 1   -2    2   11 o  286.300   5.5355  1071.90   41.388   0.0000   0.0000  1071.90   41.388  ?   ?   286.300   5.5355 0.000000 5.535546 
1 1 1   -2    2   12 f  222.281   4.6506  645.910   26.997   0.0000   0.0000  645.910   26.997  ?   ?   222.281   4.6506 0.000000 4.650630 
1 1 1   -2    2   13 o  426.291   7.7443  2381.74   86.215  2381.74   86.215   0.0000   0.0000  426.291   7.7443  ?   ?  0.000000 7.744347 
1 1 1   -2    2   14 o  171.371   2.8846  383.728   12.910  373.419   17.815  395.128   18.734  169.001   4.0364  173.839   4.1266 -4.838058 5.772519 
1 1 1   -2    2   17 o   60.206   3.6636   47.630   5.7329   0.0000   0.0000   47.630   5.7329  ?   ?    60.206   3.6636 0.000000 3.663577 
1 1 1   -2    2   18 o   61.314   2.5235   49.164   4.0407   56.399   5.7307   42.009   5.6984   65.548   3.3590   56.487   3.8865 9.060680 5.136924 
1 1 1   -2    2   19 o   91.406   2.5435  109.287   6.0717  107.797   8.3503  110.957   8.8443   90.709   3.5250   92.015   3.6805 -1.306351 5.096242 
1 1 1   -2    2   20 o  159.476   2.8915  332.923   12.042  328.815   16.537  337.562   17.571  158.309   3.9999  160.362   4.1957 -2.053543 5.796803 
1 1 1   -2    2   21 o   78.522   2.5631   80.683   5.2560   84.505   7.2353   76.412   7.6480   80.291   3.4506   76.216   3.8550 4.074608 5.173746 
1 1 1   -2    2   22 o  148.395   2.8699  288.412   11.122  280.192   15.121  298.103   16.417  146.065   3.9640  150.614   4.1738 -4.549286 5.756191 
1 1 1   -2    2   23 o  126.801   2.7799  210.667   9.2056  202.638   12.357  220.682   13.800  124.174   3.8104  129.524   4.0798 -5.350029 5.582461 
1 1 1   -2    2   24 o   53.455   2.8891   37.587   4.0182   37.527   5.1837   37.678   6.3602   53.279   3.7494   53.218   4.6222 0.6106567E-01 5.951738 
1 1 1   -2    2   25 o   9.0294   4.1086  -1.3035   2.1252   0.1063   2.5955  -4.1713   3.7017   11.609   4.9259   10.676   5.0449 0.9339170 7.050941 
1 1 1   -2    2   26 o   29.199   3.8418   11.479   2.8584   10.657   3.5216   13.066   4.8939   27.826   5.0312   30.518   6.3474 -2.691618 8.099538 
1 1 1   -2    2   27 o   74.577   2.7909   73.324   5.4355   72.997   7.1415   73.775   8.3801   74.146   3.6881   74.185   4.3445 -0.3879547E-01 5.698822 
1 1 1   -2    2   28 o   30.352   3.7564   12.474   2.9139   16.708   3.9859   7.6147   4.2706   34.960   4.4680   23.032   6.6981 11.92756 8.051564 
1 1 1   -2    2   29 o   23.437   4.4635   7.6843   2.6322   8.5875   3.3378   6.1986   4.2807   24.508   5.3639   20.911   6.8217 3.596998 8.678014 
1 1 1   -2    2   30 o   20.070   4.7409   5.7551   2.4453   5.9840   3.2507   5.4567   3.7112   20.276   5.8286   19.546   6.3506 0.7303638 8.619891 
1 1 1   -2    2   31 o   32.682   5.1802   15.374   4.2738   18.537   8.3934   14.267   4.9658   32.779   9.3479   30.745   6.3931 2.033619 11.32500 
1 1 1   -2    3    1 o   24.236   2.4531   7.7512   1.5313   9.4401   2.2186   6.2146   2.1162   26.683   3.2510   21.473   3.9181 5.210445 5.091275 
1 1 1   -2    3    2 o  171.502   2.7254  384.229   12.206  384.676   17.310  383.786   17.215  171.565   3.8634  171.367   3.8468 0.1980133 5.451941 
1 1 1   -2    3    3 o  237.122   3.3495  734.709   20.742  747.083   29.826  723.120   28.864  239.023   4.7782  235.164   4.6999 3.859146 6.702273 
1 1 1   -2    3    4 o  264.476   3.6376  914.245   25.124  899.567   34.991  929.866   36.097  262.219   5.1097  266.591   5.1847 -4.371704 7.279484 
1 1 1   -2    3    5 o  232.972   3.3289  709.450   20.254  725.954   29.301  694.348   28.028  235.539   4.7635  230.365   4.6588 5.173813 6.662949 
1 1 1   -2    3    6 o  103.400   2.2456  139.685   6.0638  129.456   8.3846  150.901   8.7801   99.513   3.2263  107.444   3.1291 -7.930679 4.494515 
1 1 1   -2    3    7 o  138.074   2.4980  249.094   9.0072  263.307   13.287  237.010   12.252  141.910   3.5853  134.642   3.4844 7.267929 4.999558 
1 1 1   -2    3    8 o  163.738   3.8842  350.487   16.609  350.487   16.609   0.0000   0.0000  163.738   3.8842  ?   ?  0.000000 3.884240 
1 1 1   -2    3    9 o  331.003   4.3965  1432.20   38.005  1443.74   54.399  1421.19   53.117  332.146   6.2715  329.554   6.1718 2.592438 8.799008 
1 1 1   -2    3   10 o  707.340   8.7247  6557.40  161.167  6550.10  227.594  6564.74  228.255  705.637   12.351  706.416   12.373 -0.7788696 17.48200 
1 1 1   -2    3   11 o  395.728   5.1318  2047.60   53.034  1997.36   72.682  2104.81   77.560  390.599   7.1253  400.926   7.4076 -10.32697 10.27823 
1 1 1   -2    3   12 o  334.272   4.4569  1460.70   38.907  1444.56   54.357  1477.66   55.713  332.234   6.2650  336.009   6.3491 -3.774750 8.919690 
1 1 1   -2    3   14 o  199.031   6.0980  519.011   31.696  519.011   31.696   0.0000   0.0000  199.031   6.0980  ?   ?  0.000000 6.097967 
1 1 1   -2    3   15 o  130.201   2.6448  221.552   8.9930  225.466   12.815  217.755   12.623  131.287   3.7378  129.022   3.7463 2.264908 5.292028 
1 1 1   -2    3   16 o   62.508   3.6056   51.301   5.8608   0.0000   0.0000   51.301   5.8608  ?   ?    62.508   3.6056 0.000000 3.605564 
1 1 1   -2    3   17 o   62.921   2.5294   51.768   4.1563   50.983   5.7366   52.636   6.0301   62.300   3.5405   63.293   3.6638 -0.9926605 5.094999 
1 1 1   -2    3   18 o  203.154   3.2394  540.332   17.186  556.489   24.722  525.219   23.909  205.894   4.5977  200.030   4.5770 5.863510 6.487454 
1 1 1   -2    3   19 o  110.172   2.6345  158.809   7.5800  158.363   10.526  159.289   10.924  109.915   3.6672  110.221   3.7951 -0.3057556 5.277424 
1 1 1   -2    3   20 o   56.923   2.6778   42.405   3.9807   42.972   5.4369   41.750   5.8442   57.130   3.6635   56.263   4.0036 0.8665848 5.426736 
1 1 1   -2    3   21 o  113.627   2.6827  169.005   7.9605  163.105   10.730  176.229   11.872  111.504   3.6848  115.867   3.9236 -4.363449 5.382594 
1 1 1   -2    3   22 o   37.631   3.2398   18.704   3.1528   19.203   4.2042   18.061   4.7661   37.969   4.3166   36.658   5.1182 1.311337 6.695421 
1 1 1   -2    3   23 o   79.725   2.7119   83.285   5.6463   82.341   7.5519   84.482   8.5024   79.160   3.6531   80.018   4.0823 -0.8584061 5.478163 
1 1 1   -2    3   24 o   43.456   3.1721   24.934   3.5750   18.863   4.5037   35.276   5.8780   37.481   4.7048   51.498   4.4132 -14.01685 6.450693 
1 1 1   -2    3   25 o  108.534   2.8031  154.788   7.9451  159.342   10.869  149.563   11.643  109.833   3.7893  106.273   4.1952 3.560776 5.653172 
1 1 1   -2    3   26 o   64.625   2.8601   55.016   4.8269   51.128   6.1960   61.018   7.6985   61.966   3.8478   67.525   4.3895 -5.558983 5.837222 
1 1 1   -2    3   27 o   22.694   4.6831   7.1639   2.6834   6.0181   3.2653   9.5476   4.7099   20.686   5.8067   25.758   6.8738 -5.072786 8.998154 
1 1 1   -2    3   28 o   85.508   2.8722   96.885   6.4139   97.533   8.5939   96.069   9.6366   85.296   3.8580   84.225   4.3964 1.070473 5.849161 
1 1 1   -2    3   29 o   40.513   3.2716   22.076   3.4318   20.406   4.4514   24.522   5.3884   38.437   4.5210   41.923   5.0216 -3.486305 6.756922 
1 1 1   -2    3   31 o   29.577   4.7228   12.506   3.5253   11.280   5.1739   13.568   4.8162   26.637   7.2456   29.848   6.3725 -3.211248 9.649208 
1 1 1   -2    4    1 o  194.610   2.9564  494.815   15.025  493.570   21.225  496.066   21.273  194.310   4.1827  194.801   4.1816 -0.4908295 5.914458 
1 1 1   -2    4    2 o   73.620   2.1305   70.794   4.0961   74.568   5.8942   67.269   5.6964   75.545   2.9876   71.752   3.0400 3.793297 4.262341 
1 1 1   -2    4    3 o  162.005   2.6805  342.906   11.341  354.172   16.492  332.801   15.619  164.594   3.8368  159.555   3.7485 5.038635 5.363960 
1 1 1   -2    4    4 o  234.123   3.3598  716.542   20.542  701.411   28.541  732.806   29.590  231.511   4.7207  236.627   4.7883 -5.116791 6.724096 
1 1 1   -2    4    5 o  272.430   3.7638  970.645   26.778  971.825   37.928  969.472   37.811  272.380   5.3321  272.051   5.3220 0.3282776 7.533543 
1 1 1   -2    4    6 o  188.319   2.9378  463.494   14.448  450.889   20.103  476.961   20.780  185.658   4.1462  190.948   4.1670 -5.290497 5.878366 
1 1 1   -2    4    7 o  246.093   3.5260  791.598   22.661  727.621   29.478  884.024   35.431  235.838   4.7862  259.906   5.2200 -24.06787 7.082156 
1 1 1   -2    4    8 o  149.132   2.6626  290.530   10.370  264.806   13.874  323.091   15.609  142.347   3.7322  157.232   3.8014 -14.88446 5.327298 
1 1 1   -2    4    9 o  168.379   2.8350  370.353   12.466  365.713   17.658  374.963   17.602  167.286   4.0420  169.391   3.9791 -2.104416 5.671913 
1 1 1   -2    4   10 o  162.262   5.9501  344.406   25.214   0.0000   0.0000  344.406   25.214  ?   ?   162.262   5.9501 0.000000 5.950127 
1 1 1   -2    4   12 o  351.621   6.6033  1618.98   60.636   0.0000   0.0000  1618.98   60.636  ?   ?   351.621   6.6033 0.000000 6.603302 
1 1 1   -2    4   13 o   95.886   3.5345  120.174   8.8508   0.0000   0.0000  120.174   8.8508  ?   ?    95.886   3.5345 0.000000 3.534537 
1 1 1   -2    4   14 o  154.516   3.9910  312.305   16.105   0.0000   0.0000  312.305   16.105  ?   ?   154.516   3.9910 0.000000 3.990997 
1 1 1   -2    4   15 o  134.723   2.7090  237.261   9.5310  235.532   13.420  239.021   13.539  134.157   3.8303  135.146   3.8361 -0.9895477 5.420960 
1 1 1   -2    4   16 o  183.010   4.3225  438.953   20.659   0.0000   0.0000  438.953   20.659  ?   ?   183.010   4.3225 0.000000 4.322518 
1 1 1   -2    4   17 o   70.110   2.5326   64.282   4.6370   58.154   6.2719   71.670   6.8864   66.533   3.6234   73.973   3.5647 -7.440125 5.082901 
1 1 1   -2    4   18 o  117.173   2.6524  179.617   8.1164  176.161   11.203  183.435   11.776  115.937   3.7000  118.293   3.8118 -2.356133 5.312211 
1 1 1   -2    4   19 o   33.271   3.3970   14.654   2.9101   10.377   3.8767   20.176   4.4048   27.575   5.5749   38.949   4.4081 -11.37345 7.107106 
1 1 1   -2    4   20 o  112.578   2.6834  165.887   7.8893  163.686   10.824  168.381   11.523  111.708   3.7103  113.272   3.8954 -1.564545 5.379608 
1 1 1   -2    4   21 o   95.059   2.6611  118.298   6.6061  113.829   8.8654  123.876   9.9056   93.140   3.6448   97.129   3.9052 -3.988457 5.341782 
1 1 1   -2    4   22 o  117.503   2.7759  180.899   8.5183  180.169   11.631  181.743   12.510  117.092   3.8036  117.547   4.0754 -0.4550171 5.574585 
1 1 1   -2    4   23 o   88.822   4.0906  103.925   9.4885   0.0000   0.0000  103.925   9.4885  ?   ?    88.822   4.0906 0.000000 4.090559 
1 1 1   -2    4   24 o   14.915   5.0748   2.7394   2.3645   2.1130   3.1116   3.5955   3.6375   14.984   5.7185   17.585   6.2738 -2.600524 8.488898 
1 1 1   -2    4   25 o   48.465   3.1600   31.088   3.9777   25.573   5.0424   40.175   6.4723   43.623   4.4903   54.751   4.5684 -11.12762 6.405666 
1 1 1   -2    4   26 o   73.830   2.8669   71.887   5.5277   70.843   7.2227   73.364   8.5881   72.923   3.8058   73.938   4.4687 -1.015083 5.869687 
1 1 1   -2    4   27 o   36.315   3.5662   17.715   3.3385   15.855   4.2273   20.797   5.4422   33.910   4.9170   38.668   5.5481 -4.758404 7.413372 
1 1 1   -2    4   29 o   34.427   10.232   20.227   9.8727   20.227   9.8727   0.0000   0.0000   34.427   10.232  ?   ?  0.000000 10.23172 
1 1 1   -2    4   30 o   19.761   5.5594   5.7525   2.9897   5.7569   4.6128   5.7493   3.9258   20.014   7.0731   19.793   6.5366 0.2213974 9.630938 
1 1 1   -2    4   31 o   12.838   5.4345   0.7471   3.1474  -2.3961   4.8529   3.0291   4.1350   13.121   6.0580   16.427   6.5000 -3.306520 8.885293 
1 1 1   -2    5    1 o  197.305   4.2802  509.151   22.055  509.151   22.055   0.0000   0.0000  197.305   4.2802  ?   ?  0.000000 4.280198 
1 1 1   -2    5    2 o   89.330   2.2493  104.250   5.2473  101.023   7.3706  107.566   7.4721   87.913   3.2104   90.717   3.1540 -2.804070 4.500457 
1 1 1   -2    5    3 o  131.407   3.5604  225.788   12.218  225.788   12.218   0.0000   0.0000  131.407   3.5604  ?   ?  0.000000 3.560362 
1 1 1   -2    5    4 o  164.355   3.9229  353.320   16.838  353.320   16.838   0.0000   0.0000  164.355   3.9229  ?   ?  0.000000 3.922890 
1 1 1   -2    5    5 o  155.647   3.8481  316.804   15.642  316.804   15.642   0.0000   0.0000  155.647   3.8481  ?   ?  0.000000 3.848131 
1 1 1   -2    5    6 o  243.476   3.5065  774.820   22.296  743.254   30.401  811.560   32.798  238.355   4.8840  249.051   5.0427 -10.69629 7.020125 
1 1 1   -2    5    7 o  230.839   3.3955  696.283   20.470  657.656   27.532  744.025   30.609  224.272   4.7007  238.530   4.9137 -14.25778 6.800097 
1 1 1   -2    5   10 o  125.387   2.6343  205.370   8.6260  203.825   12.416  206.811   11.993  124.889   3.8069  125.804   3.6503 -0.9153519 5.274212 
1 1 1   -2    5   11 f  332.496   4.4951  1445.40   39.032  1377.19   52.607  1528.93   58.218  324.370   6.2102  341.730   6.5235 -17.35992 9.006774 
1 1 1   -2    5   12 o  256.881   4.3410  862.884   29.122  807.921   48.495  893.882   36.420  248.215   7.4813  261.359   5.3358 -13.14383 9.189159 
1 1 1   -2    5   13 o  224.318   3.4097  657.821   19.975  640.983   27.576  676.406   28.972  221.304   4.7715  227.324   4.8802 -6.020660 6.825221 
1 1 1   -2    5   15 o  116.950   2.6463  178.821   8.0821  177.982   11.394  179.671   11.466  116.601   3.7418  117.152   3.7477 -0.5515747 5.295906 
1 1 1   -2    5   16 o   29.745   3.4017   11.734   2.5949   12.962   3.5625   10.345   3.7874   31.115   4.5161   27.580   5.4517 3.535421 7.079224 
1 1 1   -2    5   17 o   93.360   2.5814  114.010   6.2937  109.377   8.6446  119.237   9.1809   91.367   3.6230   95.390   3.6854 -4.023407 5.167999 
1 1 1   -2    5   18 f  110.591   2.6840  160.041   7.7517  159.250   10.811  160.879   11.121  110.204   3.7563  110.756   3.8449 -0.5512009 5.375212 
1 1 1   -2    5   19 o  102.041   2.6717  136.276   7.1195  135.993   9.9241  136.576   10.219  101.823   3.7321  102.028   3.8354 -0.2052307 5.351529 
1 1 1   -2    5   20 o   75.163   2.6980   73.959   5.2960   70.116   7.1153   78.733   7.9300   73.003   3.7447   77.339   3.9393 -4.336555 5.435184 
1 1 1   -2    5   21 o   96.422   2.7304  121.769   6.8753  117.975   9.2184  126.525   10.321   94.785   3.7241   98.113   4.0282 -3.327957 5.485919 
1 1 1   -2    5   22 o  112.535   2.7987  165.994   8.2252  157.734   10.976  176.572   12.422  109.517   3.8378  115.812   4.1071 -6.295486 5.621084 
1 1 1   -2    5   23 o  123.695   4.2411  201.941   13.700   0.0000   0.0000  201.941   13.700  ?   ?   123.695   4.2411 0.000000 4.241134 
1 1 1   -2    5   24 o   33.999   3.7447   15.442   3.2698   15.149   4.2157   15.884   5.1803   33.385   4.9882   33.908   6.0731 -0.5227776 7.859047 
1 1 1   -2    5   25 o   77.810   2.8760   79.769   5.8441   80.682   7.7362   78.554   8.9189   77.996   3.7981   76.608   4.4775 1.387604 5.871413 
1 1 1   -2    5   27 o   18.962   5.1830   5.0829   2.6400   4.7387   3.3623   5.6360   4.2629   18.600   6.0448   20.287   6.8145 -1.687593 9.109184 
1 1 1   -2    5   28 o   51.005   4.1848   35.507   5.5251   29.769   11.707   37.151   6.2670   41.974   10.660   51.908   4.6732 -9.933270 11.63903 
1 1 1   -2    5   29 o   14.491   5.5854   2.2252   2.9878   1.7104   4.5659   2.6106   3.9512   15.919   6.6290   16.082   6.3568 -0.1632452 9.184415 
1 1 1   -2    5   30 o   47.556   5.5343   32.849   6.7447   32.849   6.7447   0.0000   0.0000   47.556   5.5343  ?   ?  0.000000 5.534342 
1 1 1   -2    5   31 o   35.758   6.7630   19.925   6.0841   19.925   6.0841   0.0000   0.0000   35.758   6.7630  ?   ?  0.000000 6.763021 
1 1 1   -2    6    1 o   62.842   2.2999   51.596   3.7744   45.198   5.2252   58.577   5.4580   58.695   3.4237   66.941   3.1221 -8.246037 4.633458 
1 1 1   -2    6    2 o  116.789   2.4431  178.219   7.4513  175.351   10.550  181.072   10.525  115.806   3.4885  117.683   3.4248 -1.876869 4.888598 
1 1 1   -2    6    3 o  132.678   2.5543  230.016   8.8505  229.824   12.624  230.201   12.412  132.577   3.6461  132.689   3.5819 -0.1118317 5.111162 
1 1 1   -2    6    4 o  124.649   2.5280  202.997   8.2293  199.501   11.627  206.506   11.649  123.535   3.6040  125.687   3.5490 -2.152107 5.058102 
1 1 1   -2    6    7 o  316.951   4.2997  1312.97   35.590  1295.17   49.737  1331.66   50.948  314.651   6.0528  319.046   6.1148 -4.395020 8.603884 
1 1 1   -2    6    8 o  475.901   6.0552  2962.86   75.255  2942.33  105.703  2983.98  107.166  473.810   8.5426  477.140   8.6004 -3.329681 12.12194 
1 1 1   -2    6    9 o  137.693   2.7289  247.669   9.8128  247.257   14.130  248.053   13.638  137.548   3.9336  137.774   3.7904 -0.2254791 5.462660 
1 1 1   -2    6   10 o   88.255   2.6937  101.751   6.2084   85.868   8.6610  118.539   8.9041   80.946   4.1106   95.241   3.5799 -14.29498 5.450962 
1 1 1   -2    6   11 o  233.635   4.9358  714.055   30.116   0.0000   0.0000  714.055   30.116  ?   ?   233.635   4.9358 0.000000 4.935834 
1 1 1   -2    6   12 o  192.250   3.1983  483.091   16.058  473.386   22.831  492.590   22.588  190.209   4.5962  194.040   4.4576 -3.831451 6.402771 
1 1 1   -2    6   13 o  168.318   4.1925  370.790   18.429   0.0000   0.0000  370.790   18.429  ?   ?   168.318   4.1925 0.000000 4.192485 
1 1 1   -2    6   14 o   66.693   2.5919   58.146   4.5143   56.140   6.1946   60.418   6.5922   65.394   3.6417   67.838   3.7354 -2.444115 5.216813 
1 1 1   -2    6   15 o   89.719   2.5872  105.261   6.0619  100.748   8.4151  110.128   8.7397   87.709   3.6739   91.703   3.6494 -3.993736 5.178346 
1 1 1   -2    6   16 o   57.750   2.6989   43.629   4.0704   43.990   5.6229   43.232   5.8999   57.819   3.7440   57.290   3.9679 0.5292130 5.455393 
1 1 1   -2    6   17 o   70.210   2.6427   64.496   4.8456   60.714   6.6977   68.651   7.0191   67.944   3.7898   72.269   3.7318 -4.325134 5.318732 
1 1 1   -2    6   18 o   66.452   2.7428   57.800   4.7598   54.611   6.4448   61.626   7.0600   64.405   3.8494   68.413   3.9686 -4.008606 5.528807 
1 1 1   -2    6   19 o   54.642   2.9073   39.212   4.1337   37.909   5.7392   40.616   5.9589   53.565   4.1347   55.455   4.1446 -1.889420 5.854420 
1 1 1   -2    6   20 o  118.884   2.8243  185.117   8.7684  183.417   12.021  187.050   12.818  118.173   3.8953  119.297   4.1143 -1.124191 5.665750 
1 1 1   -2    6   21 o   77.561   2.7817   78.833   5.6344   74.536   7.4823   84.463   8.5632   75.203   3.8224   80.011   4.1121 -4.807350 5.614292 
1 1 1   -2    6   22 o   28.309   4.2390   10.795   3.0375   10.682   4.0337   10.942   4.6162   27.859   5.7354   28.088   6.4317 -0.2288361 8.617511 
1 1 1   -2    6   23 o   74.908   5.3294   75.092   10.358   65.204   13.587   88.810   16.003   68.870   7.6856   80.477   7.7089 -11.60643 10.88557 
1 1 1   -2    6   25 o   58.154   3.0186   44.781   4.5686   40.947   5.9216   50.419   7.1810   55.264   4.1330   61.201   4.5251 -5.937290 6.128429 
1 1 1   -2    6   26 o   57.087   4.2381   43.981   6.2732   41.133   12.768   44.887   7.2024   51.795   9.7986   57.391   4.8510 -5.595673 10.93363 
1 1 1   -2    6   27 o   33.761   4.6593   15.791   3.9985   13.886   6.2836   17.088   5.1833   30.191   7.8841   34.553   5.9595 -4.362005 9.883017 
1 1 1   -2    6   28 o   25.482   5.2648   9.3485   3.3877   10.111   5.2652   8.8098   4.4253   25.666   7.4296   24.200   6.7481 1.465582 10.03675 
1 1 1   -2    6   29 o   10.302   4.7553  -1.9254   2.9874  -3.2828   4.5091  -0.8634   3.9883   12.212   5.7065   12.903   5.7708 -0.6912613 8.115791 
1 1 1   -2    6   30 o   31.845   7.1941   16.181   5.8418   16.181   5.8418   0.0000   0.0000   31.845   7.1941  ?   ?  0.000000 7.194111 
1 1 1   -2    7    1 o   58.361   2.5685   44.502   3.9146   41.692   5.4906   47.407   5.5828   56.345   3.7529   60.113   3.5723 -3.768368 5.181244 
1 1 1   -2    7    4 o  267.719   3.8245  936.713   26.739  887.422   35.919  997.987   40.048  260.475   5.2803  276.201   5.5521 -15.72568 7.662083 
1 1 1   -2    7    5 o   68.311   2.5590   60.953   4.5652   87.625   7.6520   46.213   5.6884   81.891   3.5780   59.355   3.6880 22.53594 5.138477 
1 1 1   -2    7    6 o  223.040   3.3930  649.954   19.763  659.224   28.606  641.489   27.336  224.555   4.8781  221.522   4.7252 3.032898 6.791366 
1 1 1   -2    7    7 o  227.242   3.4393  674.703   20.410  670.473   28.992  678.860   28.739  226.456   4.9023  227.872   4.8293 -1.416275 6.881514 
1 1 1   -2    7    8 o   89.429   2.6450  104.470   6.1774   90.686   8.6850  118.585   8.7882   83.299   3.9924   95.264   3.5325 -11.96481 5.330836 
1 1 1   -2    7    9 o  155.891   2.9252  317.500   11.909  301.578   16.537  334.653   17.164  151.888   4.1689  160.004   4.1078 -8.115204 5.852689 
1 1 1   -2    7   10 o  165.359   3.0348  357.295   13.106  326.402   17.783  394.025   19.390  157.992   4.3099  173.591   4.2771 -15.59821 6.071938 
1 1 1   -2    7   11 o  182.911   3.1445  437.284   15.021  427.505   21.295  446.969   21.191  180.763   4.5109  184.842   4.3899 -4.078842 6.294436 
1 1 1   -2    7   12 o  264.484   3.8924  915.195   26.885  835.888   35.171  1026.68   41.700  252.548   5.3327  279.815   5.7066 -27.26738 7.810428 
1 1 1   -2    7   13 o  133.916   2.8760  234.496   10.058  223.742   14.426  244.668   14.031  130.704   4.2264  136.708   3.9300 -6.003326 5.771248 
1 1 1   -2    7   14 o  183.753   3.2037  441.862   15.374  435.622   22.040  447.775   21.455  182.233   4.6311  184.791   4.4459 -2.557541 6.419773 
1 1 1   -2    7   15 f   99.981   3.8118  131.009   9.9528   0.0000   0.0000  131.009   9.9528  ?   ?    99.981   3.8118 0.000000 3.811843 
1 1 1   -2    7   16 o   90.905   3.2717  108.231   7.7671  113.195   15.492  106.564   8.9769   92.345   6.4645   90.154   3.8128 2.191757 7.505193 
1 1 1   -2    7   17 o   24.219   4.0174   7.9007   2.4519   8.7575   3.2560   6.7783   3.7265   25.350   5.0951   22.316   6.1818 3.033951 8.010909 
1 1 1   -2    7   18 o  122.988   3.9990  198.601   12.844   0.0000   0.0000  198.601   12.844  ?   ?   122.988   3.9990 0.000000 3.998982 
1 1 1   -2    7   19 o  113.152   2.8115  167.680   8.3078  153.096   11.015  186.921   12.652  107.969   3.9066  119.274   4.0618 -11.30499 5.635615 
1 1 1   -2    7   20 o  104.801   2.8307  143.923   7.7473  140.505   10.516  147.980   11.457  103.386   3.8949  106.056   4.1366 -2.669411 5.681646 
1 1 1   -2    7   23 o   55.157   4.0690   40.510   5.8197   38.234   11.222   41.347   6.8065   51.909   8.5777   55.538   4.7382 -3.628567 9.799397 
1 1 1   -2    7   24 o   67.851   3.8599   61.341   6.8113   51.504   12.543   65.455   8.1115   60.077   8.2098   69.862   4.4693 -9.785736 9.347471 
1 1 1   -2    7   25 o   62.609   3.6575   52.351   5.9542   38.093   8.8801   63.997   8.0256   51.994   6.6955   68.869   4.4868 -16.87460 8.059848 
1 1 1   -2    7   26 f   54.577   4.7745   40.842   6.7365   0.0000   0.0000   40.842   6.7365  ?   ?    54.577   4.7745 0.000000 4.774459 
1 1 1   -2    7   27 o   19.049   5.7999   5.1937   3.1442   2.0269   4.8242   7.5323   4.1457   16.632   6.8605   22.565   6.6101 -5.932993 9.526811 
1 1 1   -2    7   28 o   41.383   3.8695   23.486   4.1333   19.650   6.0001   26.951   5.7019   36.249   6.5807   43.618   5.1020 -7.369667 8.326835 
1 1 1   -2    7   29 o   21.554   6.1752   7.0979   3.6543   3.7790   5.3338   10.034   5.0168   18.176   7.3181   25.040   7.2533 -6.864189 10.30366 
1 1 1   -2    7   30 o   12.350   5.3671   0.1887   3.2236   5.8866   4.9463  -4.0185   4.2503   19.823   7.2821   11.245   5.3410 8.578115 9.030755 
1 1 1   -2    8    1 o  286.772   4.0058  1074.88   30.000  1087.82   43.124  1062.74   41.762  288.348   5.7267  285.016   5.6107 3.332245 8.017185 
1 1 1   -2    8    2 o  401.786   5.2379  2111.15   54.960  2176.98   80.693  2054.19   75.063  407.660   7.5795  396.049   7.2574 11.61078 10.49378 
1 1 1   -2    8    3 o  204.334   3.2532  545.493   17.360  537.341   24.374  553.885   24.731  202.745   4.6035  205.843   4.6005 -3.097672 6.508219 
1 1 1   -2    8    4 o  322.378   4.3933  1358.39   36.987  1366.89   52.947  1350.28   51.692  323.220   6.2726  321.261   6.1613 1.959076 8.792445 
1 1 1   -2    8    5 o  457.104   5.8706  2733.23   70.080  2723.16   99.069  2743.32   99.147  455.846   8.3219  457.536   8.2977 -1.689270 11.75187 
1 1 1   -2    8    6 f  352.794   4.7460  1627.24   43.726  1530.13   57.946  1755.68   66.638  341.919   6.4894  366.187   6.9683 -24.26797 9.522012 
1 1 1   -2    8    7 o   65.935   2.9115   56.796   5.0133   49.353   7.4792   62.867   6.7555   61.257   4.7114   69.257   3.7491 -7.999554 6.021023 
1 1 1   -2    8    8 o  200.042   3.2689  522.904   17.077  516.510   24.336  529.107   23.969  198.738   4.6890  201.155   4.5628 -2.416824 6.542614 
1 1 1   -2    8    9 o  224.867   3.4867  660.909   20.475  675.407   29.916  648.133   28.084  227.199   5.0420  222.583   4.8313 4.615845 6.983085 
1 1 1   -2    8   10 o  369.405   4.9460  1786.31   47.714  1723.60   65.185  1858.70   70.032  362.437   6.8869  376.309   7.1262 -13.87198 9.910159 
1 1 1   -2    8   11 o  229.649   3.5540  689.808   21.315  679.998   30.241  699.492   30.047  227.810   5.0832  231.068   4.9792 -3.258331 7.115576 
1 1 1   -2    8   12 o  233.877   3.6090  715.820   22.043  712.731   31.582  718.755   30.780  233.095   5.1881  234.110   5.0345 -1.014328 7.229313 
1 1 1   -2    8   13 o  188.758   3.2934  466.325   16.235  410.466   21.217  545.226   25.216  176.898   4.5926  203.850   4.7367 -26.95158 6.597602 
1 1 1   -2    8   15 o   97.175   4.5211  124.014   11.473  124.014   11.473   0.0000   0.0000   97.175   4.5211  ?   ?  0.000000 4.521058 
1 1 1   -2    8   16 o   71.800   3.0760   67.518   5.7677   66.923   9.0110   67.930   7.5069   71.158   4.8785   71.832   4.0178 -0.6742096 6.319997 
1 1 1   -2    8   17 o   37.810   4.0995   18.992   3.9831   9.7270   6.7864   23.861   4.9196   27.101   8.5658   42.364   4.5164 -15.26294 9.683488 
1 1 1   -2    8   18 o  106.837   3.0434  149.560   8.4913  177.629   14.125  133.676   10.626  116.162   4.6562  100.872   4.0335 15.28962 6.160326 
1 1 1   -2    8   21 o   96.046   3.2981  121.263   8.2725   90.725   11.859  150.209   11.546   82.401   5.5431  106.690   4.1438 -24.28944 6.920760 
1 1 1   -2    8   22 o   45.333   4.2366   27.448   4.9575   31.916   8.7259   25.318   6.0241   47.993   7.1829   43.201   5.4615 4.791725 9.023449 
1 1 1   -2    8   23 o   28.244   5.8436   11.170   4.1681   8.3529   7.3005   12.532   5.0769   25.247   8.9007   29.713   6.7022 -4.466459 11.14192 
1 1 1   -2    8   24 o   56.101   3.8691   42.128   5.6339   27.416   8.5410   53.459   7.4959   43.528   7.8001   62.926   4.5932 -19.39803 9.052030 
1 1 1   -2    8   25 o   65.815   3.6198   58.011   6.1977   56.372   9.9235   59.059   7.9357   63.477   6.0599   65.885   4.6419 -2.408314 7.633445 
1 1 1   -2    8   26 o   18.186   5.9201   4.5952   3.2245   7.4755   5.5579   3.1339   3.9588   22.748   7.7803   16.831   6.4438 5.916454 10.10229 
1 1 1   -2    8   27 o   8.7589   4.1562  -2.8632   2.5623  -2.9258   4.6798  -2.8364   3.0620   12.774   5.9158   9.8862   4.6460 2.887508 7.522065 
1 1 1   -2    8   28 o   29.012   7.7457   13.644   5.9787   13.644   5.9787   0.0000   0.0000   29.012   7.7457  ?   ?  0.000000 7.745731 
1 1 1   -2    8   29 o   27.463   5.6026   11.333   3.8821   13.909   5.7472   9.1713   5.2648   29.067   7.5155   23.625   7.5529 5.441975 10.65503 
1 1 1   -2    9    1 o  230.379   3.5668  693.481   21.459  684.688   30.386  702.230   30.310  228.837   5.0845  231.755   5.0081 -2.917572 7.136718 
1 1 1   -2    9    2 o  369.203   4.9151  1782.13   47.391  1821.50   68.903  1746.79   65.286  373.009   7.0733  365.309   6.8433 7.699768 9.841847 
1 1 1   -2    9    3 o   77.578   4.3549   78.914   8.7872   78.914   8.7872   0.0000   0.0000   77.578   4.3549  ?   ?  0.000000 4.354882 
1 1 1   -2    9    4 o  316.486   4.3639  1309.31   36.068  1350.75   53.116  1273.85   49.132  321.265   6.3310  312.019   6.0296 9.246063 8.742822 
1 1 1   -2    9    5 o  103.885   2.8562  140.989   7.7488  122.614   11.035  158.864   10.884   96.848   4.3630  110.254   3.7799 -13.40635 5.772637 
1 1 1   -2    9    6 o   63.782   3.1272   53.155   5.2090   31.090   7.6617   72.120   7.1033   48.339   6.2130   74.286   3.6615 -25.94635 7.211643 
1 1 1   -2    9    7 o  344.861   4.6758  1555.49   42.111  1504.77   57.898  1612.47   61.362  338.925   6.5413  350.818   6.6977 -11.89252 9.362009 
1 1 1   -2    9    8 o  116.209   2.8736  176.466   8.7207  162.337   12.555  189.638   12.122  111.408   4.3153  120.432   3.8543 -9.024475 5.785964 
1 1 1   -2    9    9 o   74.659   3.8612   73.100   7.5026   0.0000   0.0000   73.100   7.5026  ?   ?    74.659   3.8612 0.000000 3.861219 
1 1 1   -2    9   10 o  182.323   3.1837  434.689   15.159  483.293   23.757  401.311   19.688  192.076   4.7362  175.077   4.3059 16.99869 6.401012 
1 1 1   -2    9   11 o   29.002   4.5948   11.293   3.3641   32.345   6.7519   4.3417   3.8800   49.363   5.3218   18.989   6.5006 30.37336 8.401124 
1 1 1   -2    9   12 o  229.869   3.6247  691.985   21.759  668.984   30.395  716.165   31.164  225.679   5.1572  233.515   5.1103 -7.835220 7.260355 
1 1 1   -2    9   13 o   69.898   3.0379   63.949   5.5453   50.213   8.2004   75.522   7.5273   61.589   5.1455   75.812   3.8141 -14.22317 6.404985 
1 1 1   -2    9   14 o   48.348   3.4938   30.787   4.3816   18.804   7.0249   38.418   5.6056   37.003   7.5258   53.971   4.0057 -16.96821 8.525495 
1 1 1   -2    9   15 o  108.843   3.0005  155.141   8.5290  152.623   12.580  157.283   11.603  107.767   4.4698  109.461   4.0590 -1.694321 6.037764 
1 1 1   -2    9   16 o   75.069   3.1507   73.839   6.1768   70.769   9.9405   75.770   7.8835   73.087   5.2429   75.861   3.9933 -2.774689 6.590504 
1 1 1   -2    9   18 f  182.364   3.4569  436.467   16.463  443.091   24.554  431.058   22.191  183.184   5.1326  180.842   4.6987 2.341629 6.958535 
1 1 1   -2    9   19 o   92.158   3.2529  111.494   7.8289   92.313   11.693  127.082   10.540   83.300   5.4041   98.234   4.1087 -14.93389 6.788610 
1 1 1   -2    9   20 o   39.896   4.5141   21.297   4.6205   23.296   8.5435   20.470   5.4931   40.728   8.3138   38.860   5.5722 1.867863 10.00845 
1 1 1   -2    9   21 o   30.538   5.1682   12.746   3.9747   18.685   8.0399   10.825   4.5726   36.140   8.6363   27.829   6.4222 8.311258 10.76245 
1 1 1   -2    9   22 o   57.709   3.8216   44.333   5.7270   46.349   9.3221   43.111   7.2581   58.117   6.2398   56.536   4.9663 1.580925 7.974860 
1 1 1   -2    9   23 o  103.440   3.4144  141.868   9.2234  122.992   13.695  157.538   12.478   94.997   5.5442  108.456   4.4054 -13.45908 7.081370 
1 1 1   -2    9   24 f   18.897   6.2774   4.8139   3.6188  -4.9694   6.6220   8.9796   4.3210   14.908   6.9491   24.904   6.5546 -9.996065 9.552682 
1 1 1   -2    9   25 f   14.717   5.9716   1.6134   3.5814  -0.9539   6.4171   2.7748   4.3161   16.533   7.3623   16.862   6.6507 -0.3299007 9.921459 
1 1 1   -2    9   26 o   33.125   4.3927   15.267   3.7063   13.914   5.5598   16.348   4.9721   30.172   7.1630   33.526   5.8940 -3.354090 9.276231 
1 1 1   -2    9   27 o   17.602   6.2368   4.2510   3.5888  -1.1250   5.3877   8.5388   4.8116   14.733   6.6386   23.421   7.1831 -8.687483 9.781061 
1 1 1   -2    9   28 o   18.162   6.2048   4.8491   3.5348   5.4033   5.0462   4.3152   4.9531   19.405   7.3115   18.257   7.1481 1.147493 10.22518 
1 1 1   -2   10    1 o  339.783   4.6258  1509.40   41.047  1527.40   59.136  1492.66   57.021  341.581   6.6292  337.695   6.4657 3.885925 9.260227 
1 1 1   -2   10    2 f  247.413   3.7631  799.981   24.315  763.812   33.336  841.094   35.541  241.656   5.2824  253.579   5.3669 -11.92390 7.530409 
1 1 1   -2   10    3 o   42.856   4.1283   24.230   4.5632   15.354   7.7959   28.856   5.6281   33.597   8.7857   46.745   4.6730 -13.14738 9.951090 
1 1 1   -2   10    4 o   84.220   2.9811   92.675   6.5567   89.896   10.018   94.757   8.6721   82.781   4.6528   85.143   3.9002 -2.361351 6.071252 
1 1 1   -2   10    5 o  576.178   7.2779  4352.34  109.511  4298.86  152.794  4408.84  157.038  571.506   10.237  578.702   10.391 -7.195374 14.58687 
1 1 1   -2   10    6 o   94.231   2.9172  116.031   7.1788  134.614   11.783  105.062   9.0530  101.447   4.4475   89.641   3.8671 11.80578 5.893663 
1 1 1   -2   10    7 o  189.963   3.2460  471.719   16.103  493.259   24.302  454.859   21.501  194.124   4.7936  186.449   4.4157 7.675049 6.517437 
1 1 1   -2   10    8 o  118.715   2.9243  184.230   9.0660  227.720   15.120  159.816   11.328  131.893   4.3897  110.520   3.9250 21.37293 5.888490 
1 1 1   -2   10    9 o   92.109   3.8364  111.044   9.2282   0.0000   0.0000  111.044   9.2282  ?   ?    92.109   3.8364 0.000000 3.836378 
1 1 1   -2   10   10 o  253.370   3.8588  840.724   25.533  767.302   33.555  941.699   39.351  241.736   5.3153  267.712   5.6285 -25.97603 7.741591 
1 1 1   -2   10   11 o   78.427   2.9842   80.484   6.1120   73.992   9.1523   85.711   8.2115   74.935   4.7006   80.874   3.8879 -5.938622 6.100124 
1 1 1   -2   10   12 o  119.276   4.4106  186.743   13.739  186.743   13.739   0.0000   0.0000  119.276   4.4106  ?   ?  0.000000 4.410622 
1 1 1   -2   10   13 o   56.208   3.3393   41.535   4.8797   37.665   8.1373   43.708   6.0978   53.105   5.9710   57.572   4.0822 -4.466438 7.233067 
1 1 1   -2   10   14 o   48.127   3.6774   30.554   4.5869   46.073   8.0178   23.003   5.5924   58.904   5.2677   41.456   5.2859 17.44741 7.462534 
1 1 1   -2   10   16 o  121.083   4.1704  192.722   13.187   0.0000   0.0000  192.722   13.187  ?   ?   121.083   4.1704 0.000000 4.170378 
1 1 1   -2   10   17 o  233.521   3.8619  716.633   23.551  672.546   32.429  765.837   34.260  225.481   5.5072  240.643   5.4515 -15.16212 7.749073 
1 1 1   -2   10   18 o  139.971   3.3010  257.245   12.067  239.187   17.707  272.904   16.488  134.474   5.0420  143.863   4.3885 -9.389069 6.684389 
1 1 1   -2   10   19 o   42.391   4.3412   23.967   4.7382   23.181   8.6928   24.300   5.6516   40.585   8.4751   42.496   5.2010 -1.910843 9.943703 
1 1 1   -2   10   20 o   66.710   3.6370   58.850   6.3123   65.992   10.907   55.253   7.7401   69.914   6.0331   64.380   4.6346 5.533928 7.607799 
1 1 1   -2   10   21 o   34.384   5.2427   16.193   4.5587   6.7923   7.9959   20.720   5.5489   24.389   9.2004   38.857   5.6324 -14.46825 10.78755 
1 1 1   -2   10   22 o   48.752   4.1229   31.924   5.1999   26.800   8.8259   34.649   6.4355   42.935   8.1699   50.505   4.9426 -7.569775 9.548682 
1 1 1   -2   10   23 f   27.925   5.5471   11.010   3.9028   9.1989   7.0873   11.798   4.6755   25.496   8.7831   28.629   6.4128 -3.133602 10.87508 
1 1 1   -2   10   24 o   70.203   3.5824   66.206   6.5460   69.287   10.457   64.220   8.3940   70.314   5.7451   68.439   4.7254 1.875908 7.438824 
1 1 1   -2   10   25 o   10.050   4.7280  -3.0161   3.1853   0.3342   5.0751  -5.1936   4.0916   15.516   6.7388   10.631   5.1012 4.885141 8.451866 
1 1 1   -2   10   26 o   21.806   6.2495   7.1552   3.7422   0.9649   5.6497   11.994   4.9952   16.468   7.1311   27.884   6.8977 -11.41581 9.921221 
1 1 1   -2   10   27 o   15.829   6.0576   3.0569   3.4976   1.5916   4.9876   4.4746   4.9061   15.931   6.7958   18.439   7.1432 -2.508122 9.859444 
1 1 1   -2   10   28 o   14.440   5.9682   1.7631   3.6612  -3.2486   5.2901   6.3704   5.0722   13.118   6.1462   20.260   7.3845 -7.142098 9.607659 
1 1 1   -2   11    1 o  130.089   3.2481  221.143   11.035  220.314   16.058  221.885   15.189  129.790   4.7375  130.263   4.4649 -0.4736786 6.509995 
1 1 1   -2   11    2 o  146.383   3.1252  280.009   11.947  247.795   16.990  311.520   16.803  137.640   4.7266  154.356   4.1685 -16.71591 6.302104 
1 1 1   -2   11    3 o  195.364   3.3738  498.844   17.213  439.254   22.716  579.205   26.379  183.240   4.7469  210.411   4.8006 -27.17140 6.751228 
1 1 1   -2   11    4 o  305.800   6.1792  1225.41   49.348  1225.41   49.348   0.0000   0.0000  305.800   6.1792  ?   ?  0.000000 6.179238 
1 1 1   -2   11    5 o  368.498   4.9697  1777.90   47.825  1749.41   66.996  1807.50   68.293  365.043   7.0277  371.048   7.0478 -6.004639 9.952875 
1 1 1   -2   11    6 o  113.939   2.9735  169.712   8.8479  142.416   12.567  196.546   12.460  104.290   4.6140  122.566   3.8926 -18.27575 6.036670 
1 1 1   -2   11    7 o   81.627   3.0097   87.125   6.4158   93.123   10.381   83.418   8.1613   84.170   4.7418   79.833   3.9146 4.337425 6.148854 
1 1 1   -2   11    8 o   58.119   3.3532   44.345   5.0679   41.978   8.2518   45.779   6.4217   56.248   5.6961   58.967   4.1975 -2.719070 7.075630 
1 1 1   -2   11    9 o  154.752   3.1026  313.372   12.539  304.671   18.164  321.293   17.330  152.400   4.5638  156.551   4.2389 -4.151474 6.228685 
1 1 1   -2   11   10 o  101.301   2.9849  134.304   7.8966  133.750   12.007  134.725   10.482  100.940   4.5550  101.373   3.9595 -0.4329605 6.035399 
1 1 1   -2   11   11 o  137.478   3.0903  247.459   11.095  218.413   15.386  278.929   16.015  128.953   4.5686  145.791   4.2062 -16.83864 6.210073 
1 1 1   -2   11   14 o  106.893   3.0449  149.705   8.4999  157.773   13.388  144.257   11.002  109.483   4.6825  104.798   4.0198 4.684639 6.171271 
1 1 1   -2   11   15 o  109.573   3.1240  157.376   8.9395  143.915   13.148  168.950   12.191  104.506   4.8175  113.370   4.1177 -8.864182 6.337439 
1 1 1   -2   11   16 o   56.943   6.5785   43.686   9.6027   43.686   9.6027   0.0000   0.0000   56.943   6.5785  ?   ?  0.000000 6.578506 
1 1 1   -2   11   17 o  181.572   3.5313  433.282   16.745  408.935   24.015  456.322   23.361  175.720   5.2331  185.823   4.8138 -10.10301 7.110453 
1 1 1   -2   11   18 o   33.187   9.4166   15.580   8.5395   15.580   8.5395   0.0000   0.0000   33.187   9.4166  ?   ?  0.000000 9.416631 
1 1 1   -2   11   19 o   51.388   4.0093   35.098   5.3380   39.564   9.6886   33.152   6.3964   53.639   7.0902   49.691   4.9968 3.947933 8.674031 
1 1 1   -2   11   20 o   55.682   4.0099   41.334   5.7920   26.514   9.5260   50.026   7.2954   42.784   8.8190   61.093   4.6065 -18.30956 9.949622 
1 1 1   -2   11   21 o   50.698   4.1937   34.533   5.5025   38.544   9.8834   32.731   6.6241   52.088   7.4803   48.956   5.2638 3.131737 9.146735 
1 1 1   -2   11   22 o   18.933   6.3509   4.7859   3.7026   10.763   7.9479   3.1294   4.1843   27.243   9.3040   17.296   6.6240 9.947025 11.42115 
1 1 1   -2   11   23 o   60.965   3.8983   50.194   6.1741   51.758   10.441   49.353   7.6563   59.976   6.7851   59.856   4.9422 0.1200562 8.394176 
1 1 1   -2   11   24 o   20.331   5.9609   6.0240   3.3700   10.043   5.4571   3.5463   4.2847   25.564   7.6091   17.513   6.7040 8.050835 10.14112 
1 1 1   -2   11   25 o   25.439   7.9441   10.297   5.8551   10.297   5.8551   0.0000   0.0000   25.439   7.9441  ?   ?  0.000000 7.944062 
1 1 1   -2   11   26 o   23.726   6.3013   8.7070   3.9702   8.5286   5.6396   8.8822   5.5901   22.982   7.8374   23.382   7.8037 -0.3994961 11.05995 
1 1 1   -2   12    1 o  207.620   3.5016  563.565   18.986  532.500   26.068  598.660   27.707  201.691   4.9491  213.852   4.9612 -12.16141 7.007596 
1 1 1   -2   12    2 f  243.966   5.3971  779.725   34.386  779.725   34.386   0.0000   0.0000  243.966   5.3971  ?   ?  0.000000 5.397137 
1 1 1   -2   12    3 o  195.909   3.3404  501.860   17.090  494.659   24.788  508.385   23.595  194.344   4.8840  197.057   4.5849 -2.712845 6.698871 
1 1 1   -2   12    4 o  236.812   3.7263  733.724   23.045  674.408   30.899  808.083   34.595  226.823   5.2162  248.264   5.3359 -21.44147 7.461976 
1 1 1   -2   12    5 o  113.912   2.9747  169.680   8.8494  144.884   12.467  194.862   12.563  105.159   4.5396  122.005   3.9431 -16.84650 6.012999 
1 1 1   -2   12    6 o  160.393   3.1235  336.536   13.083  349.364   19.923  326.809   17.349  163.235   4.6734  157.940   4.2061 5.295349 6.287496 
1 1 1   -2   12    7 o  141.923   3.0403  263.541   11.268  255.646   16.484  270.468   15.439  139.609   4.5212  143.655   4.1154 -4.045197 6.113708 
1 1 1   -2   12    8 o   24.934   5.3362   8.4851   3.3697   13.094   6.9804   7.0848   3.8477   30.892   8.4214   22.825   6.2648 8.066790 10.49609 
1 1 1   -2   12    9 o   68.569   4.5515   62.013   8.1040   52.525   9.3931   89.638   16.028   62.873   5.7856   81.869   7.5828 -18.99600 9.537907 
1 1 1   -2   12   11 o   73.890   3.1566   71.527   6.0912   74.093   10.044   70.035   7.6607   74.823   5.1720   72.929   4.0380 1.893898 6.561619 
1 1 1   -2   12   12 o   70.940   3.2441   65.959   6.0102   74.135   10.115   61.496   7.4724   74.813   5.2095   68.284   4.2109 6.528664 6.698560 
1 1 1   -2   12   13 o  139.702   3.1802  255.821   11.603  257.834   17.603  254.275   15.428  139.904   4.8179  139.070   4.2480 0.8334503 6.423237 
1 1 1   -2   12   14 o  127.447   3.1819  212.974   10.590  210.732   15.908  214.758   14.193  126.437   4.8178  127.772   4.2534 -1.335060 6.426686 
1 1 1   -2   12   15 o  134.050   4.9575  237.295   17.355  237.295   17.355   0.0000   0.0000  134.050   4.9575  ?   ?  0.000000 4.957495 
1 1 1   -2   12   16 o  115.177   5.2827  175.824   15.890  175.824   15.890   0.0000   0.0000  115.177   5.2827  ?   ?  0.000000 5.282734 
1 1 1   -2   12   17 o   99.805   3.4108  131.016   8.8901  109.985   13.488  147.168   11.821   90.682   5.7251  105.557   4.2882 -14.87553 7.152973 
1 1 1   -2   12   18 o   57.936   3.8659   44.521   5.8156   30.571   9.5607   52.713   7.3271   46.634   8.1469   62.901   4.4900 -16.26614 9.302208 
1 1 1   -2   12   19 o   40.289   4.7484   21.955   4.9001   15.453   8.9032   24.781   5.8690   32.502   9.7293   42.633   5.3919 -10.13175 11.12349 
1 1 1   -2   12   20 o   45.160   4.5008   27.573   5.2374   23.765   9.3127   29.335   6.3339   39.895   9.1353   46.282   5.3383 -6.387096 10.58075 
1 1 1   -2   12   21 o   25.336   6.4702   9.2632   4.2961  -3.5194   7.9336   14.567   5.1102   17.286   7.8936   31.916   6.3543 -14.63068 10.13343 
1 1 1   -2   12   22 o   39.373   4.6069   21.346   4.6474   22.057   8.2099   21.010   5.6377   37.875   8.5080   38.508   5.7849 -0.6322365 10.28837 
1 1 1   -2   12   23 o   10.987   4.9686  -1.2993   3.0498  -0.2063   5.5640  -1.7687   3.6463   15.780   6.9497   11.786   5.3701 3.994931 8.782721 
1 1 1   -2   12   24 o   23.875   5.8289   8.4784   3.6027   6.9074   5.4728   9.6798   4.7859   21.630   7.6977   25.004   7.0338 -3.374067 10.42735 
1 1 1   -2   12   26 o   21.686   8.6516   7.4298   7.3815   0.0000   0.0000   7.4298   7.3815  ?   ?    21.686   8.6516 0.000000 8.651562 
1 1 1   -2   13    1 o   36.028   4.5174   17.267   4.1569   18.295   7.7729   16.856   4.9195   36.518   8.3342   35.434   5.4942 1.084183 9.982245 
1 1 1   -2   13    2 o  154.368   3.1379  311.676   12.650  273.616   17.564  352.697   18.234  144.491   4.6546  164.098   4.2549 -19.60628 6.306317 
1 1 1   -2   13    3 o  225.450   3.6685  665.354   21.599  598.324   28.749  752.213   32.726  213.532   5.1554  239.404   5.2345 -25.87224 7.346972 
1 1 1   -2   13    4 o  217.206   3.5674  617.669   20.235  569.532   27.627  673.383   29.722  208.288   5.0790  226.496   5.0248 -18.20816 7.144590 
1 1 1   -2   13    5 o   37.293   4.2338   18.468   4.0503   13.914   7.3203   20.478   4.8624   31.837   8.6010   39.200   4.8535 -7.362726 9.875956 
1 1 1   -2   13    6 o   72.648   3.1372   69.089   5.9519   62.828   9.3782   73.312   7.7017   68.926   5.2496   74.675   3.9635 -5.749222 6.577767 
1 1 1   -2   13    8 o  129.745   5.2910  221.652   17.928   0.0000   0.0000  221.652   17.928  ?   ?   129.745   5.2910 0.000000 5.291007 
1 1 1   -2   13    9 o   50.698   3.6158   33.874   4.7559   32.502   8.2205   34.564   5.8309   49.130   6.5717   51.100   4.4126 -1.970623 7.915703 
1 1 1   -2   13   10 f   56.178   3.5215   41.549   5.1403   37.989   8.4638   43.629   6.4702   53.236   6.2043   57.453   4.3444 -4.217960 7.574098 
1 1 1   -2   13   11 o   59.145   3.4389   46.033   5.2888   55.555   9.5231   41.786   6.3597   64.593   5.7041   56.203   4.3672 8.389870 7.183942 
1 1 1   -2   13   12 o  148.500   3.2707  289.181   12.684  273.532   18.543  302.940   17.388  144.036   4.9297  151.733   4.3882 -7.696869 6.599886 
1 1 1   -2   13   13 o   85.828   3.3200   96.646   7.4416  101.761   12.379   93.751   9.3122   87.560   5.4404   84.303   4.2434 3.257240 6.899550 
1 1 1   -2   13   14 o  107.797   3.2880  152.537   9.2562  131.011   13.705  170.594   12.552   99.347   5.3015  113.803   4.2233 -14.45625 6.778034 
1 1 1   -2   13   15 o   64.715   3.7369   55.296   6.2888   43.082   10.003   63.278   8.0867   56.288   6.9528   69.077   4.5074 -12.78926 8.286049 
1 1 1   -2   13   16 o   45.059   4.3675   27.087   5.0748   35.777   9.7941   23.897   5.9335   50.888   7.6030   42.015   5.5430 8.872650 9.409084 
1 1 1   -2   13   17 o   23.487   6.9857   7.6129   4.6008   0.0000   0.0000   7.6129   4.6008  ?   ?    23.487   6.9857 0.000000 6.985668 
1 1 1   -2   13   18 o   29.100   5.8201   11.824   4.2686   18.561   8.7271   9.7062   4.8939   35.454   9.3073   26.131   7.0213 9.322962 11.65871 
1 1 1   -2   13   19 o   49.831   4.3714   33.485   5.6312   21.794   10.052   38.833   6.7982   37.698   10.033   53.470   4.9237 -15.77218 11.17619 
1 1 1   -2   13   20 o   34.673   4.9523   16.608   4.3568   12.050   8.1546   18.429   5.1542   28.425   9.4224   36.288   5.6205 -7.862423 10.97139 
1 1 1   -2   13   21 o   48.394   4.3830   32.001   5.4792   18.181   8.6171   41.382   7.0992   33.747   9.4188   54.713   5.0246 -20.96605 10.67525 
1 1 1   -2   13   22 o   52.553   6.1411   39.848   8.2693   39.848   8.2693   0.0000   0.0000   52.553   6.1411  ?   ?  0.000000 6.141118 
1 1 1   -2   13   24 o   26.584   6.1633   10.816   4.1956   1.0834   5.8996   20.776   5.9680   16.552   7.2260   36.920   6.4230 -20.36793 9.667985 
1 1 1   -2   13   25 o   28.540   5.7928   12.458   4.1700   14.702   6.1549   10.554   5.6695   29.285   7.8764   24.806   7.8280 4.479189 11.10471 
1 1 1   -2   14    1 o   71.270   3.2084   66.480   5.9716   47.012   9.1520   80.914   7.8801   59.471   5.9735   78.588   3.8396 -19.11694 7.101073 
1 1 1   -2   14    2 o  138.463   3.0705  250.911   11.103  240.398   16.612  259.400   14.927  135.324   4.7006  140.666   4.0634 -5.341202 6.213430 
1 1 1   -2   14    3 o  188.570   3.3746  465.683   16.618  429.786   23.077  504.352   23.951  180.866   4.8857  195.978   4.6798 -15.11201 6.765422 
1 1 1   -2   14    6 o  131.592   3.1673  226.811   10.885  184.850   14.793  276.343   16.073  118.565   4.7777  145.075   4.2423 -26.50989 6.389303 
1 1 1   -2   14    7 o  140.166   3.1828  257.401   11.651  232.183   16.677  281.440   16.282  132.838   4.8074  146.371   4.2596 -13.53334 6.423060 
1 1 1   -2   14    8 o  139.082   3.2201  253.510   11.696  218.073   16.439  289.836   16.644  128.689   4.8914  148.503   4.2916 -19.81435 6.507248 
1 1 1   -2   14    9 o  128.569   3.1658  216.655   10.630  215.078   16.130  217.865   14.132  127.782   4.8335  128.744   4.2033 -0.9616470 6.405541 
1 1 1   -2   14   10 o   62.109   3.4739   50.767   5.6121   49.897   9.3734   51.254   7.0067   61.113   5.9486   62.272   4.3355 -1.159714 7.360864 
1 1 1   -2   14   11 o   44.048   4.0378   25.720   4.5931   39.179   9.2428   21.306   5.2930   53.872   6.7155   39.839   5.2124 14.03373 8.500990 
1 1 1   -2   14   12 o   23.193   6.3836   7.3804   3.9884   9.4081   8.1254   6.7368   4.5778   27.329   9.4050   22.510   7.0235 4.819599 11.73816 
1 1 1   -2   14   13 o   44.460   4.4669   26.338   5.1162   34.227   10.029   23.563   5.9485   49.801   7.9806   41.782   5.5919 8.019234 9.744735 
1 1 1   -2   14   14 o  103.068   3.4152  139.681   9.1926  118.020   13.568  158.060   12.498   94.052   5.5488  109.396   4.3747 -15.34454 7.065871 
1 1 1   -2   14   15 o   49.016   4.0895   31.957   5.1871   37.378   9.7824   29.837   6.1180   52.040   7.4071   47.122   5.0502 4.917484 8.964903 
1 1 1   -2   14   16 o  131.245   3.4425  227.260   11.799  218.008   17.909  234.357   15.684  127.606   5.3741  132.784   4.5230 -5.177605 7.024139 
1 1 1   -2   14   17 f   22.333   6.8318   6.9305   4.3557  -9.2007   13.182   8.9076   4.6149   20.910   9.7662   25.034   6.8569 -4.123762 11.93297 
1 1 1   -2   14   18 o   34.573   5.2918   16.548   4.6258   10.420   8.8266   18.869   5.4315   27.394   9.7730   36.745   5.8567 -9.351170 11.39356 
1 1 1   -2   14   19 o   58.628   3.9277   46.252   5.9789   29.975   9.4481   57.124   7.7217   44.794   8.3849   64.841   4.5897 -20.04730 9.558817 
1 1 1   -2   14   20 o   66.712   3.8028   60.067   6.5977   44.532   10.134   71.494   8.6919   55.131   7.2118   72.244   4.6314 -17.11253 8.570902 
1 1 1   -2   14   22 o   19.605   6.3972   5.6540   3.7643   6.9181   5.9928   4.8302   4.8378   21.720   8.0100   19.058   7.1632 2.662130 10.74579 
1 1 1   -2   14   23 o   21.892   6.1147   7.3605   3.6304   4.6538   5.2461   9.8478   5.0290   18.837   7.3616   24.689   7.2940 -5.852503 10.36323 
1 1 1   -2   14   24 o   19.415   6.5023   5.8714   3.8811   5.3228   5.4665   6.4289   5.5112   19.211   7.5127   20.291   7.6419 -1.080812 10.71634 
1 1 1   -2   14   25 o   26.062   8.3927   12.459   6.4917   12.459   6.4917   0.0000   0.0000   26.062   8.3927  ?   ?  0.000000 8.392667 
1 1 1   -2   15    3 o   82.461   3.1753   89.068   6.8380   73.760   10.820   99.247   8.8233   74.592   5.5953   86.978   3.8844 -12.38547 6.811473 
1 1 1   -2   15    4 o   62.706   3.4591   51.700   5.6426   49.841   9.5769   52.689   6.9835   61.121   6.0806   63.194   4.2564 -2.073189 7.422306 
1 1 1   -2   15    5 o  123.280   3.1190  199.123   10.042  193.640   15.389  203.189   13.251  121.279   4.8589  124.383   4.0794 -3.104195 6.344336 
1 1 1   -2   15    6 o   72.140   3.2733   68.220   6.1667   66.249   9.9517   69.448   7.8571   70.648   5.4356   72.583   4.1625 -1.934608 6.846294 
1 1 1   -2   15    7 o  162.747   3.4046  347.384   14.470  304.316   19.919  395.502   21.055  151.931   5.0204  173.321   4.6517 -21.39020 6.844181 
1 1 1   -2   15    8 o   21.577   6.2819   6.2980   3.7545   0.9739   7.7056   7.9555   4.2993   20.312   8.5456   24.095   6.6261 -3.782551 10.81348 
1 1 1   -2   15    9 o   88.473   3.3298  102.691   7.6936   92.302   12.212  109.528   9.9067   83.329   5.6451   91.251   4.1572 -7.921890 7.010684 
1 1 1   -2   15   10 o   81.357   3.3859   86.885   7.1939   83.269   11.400   89.278   9.2734   79.110   5.5532   82.221   4.3341 -3.110802 7.044367 
1 1 1   -2   15   11 o   86.603   3.3956   98.517   7.6798   89.091   12.402  104.381   9.7808   81.682   5.8526   89.002   4.2081 -7.319839 7.208381 
1 1 1   -2   15   12 o   45.973   4.2889   28.128   5.0899   36.873   9.7420   24.844   5.9694   51.846   7.4055   42.925   5.4477 8.921539 9.193424 
1 1 1   -2   15   13 o   71.808   3.7969   68.162   7.0949   41.876   11.410   84.734   9.0595   54.891   8.2117   79.937   4.3561 -25.04658 9.295571 
1 1 1   -2   15   14 f   72.793   3.9160   70.218   7.4169   38.837   11.274   94.166   9.8485   52.506   8.5132   84.141   4.4983 -31.63456 9.628529 
1 1 1   -2   15   15 o   48.941   4.3233   32.083   5.4688   38.799   10.171   29.352   6.4863   52.576   7.6302   46.449   5.4509 6.127644 9.377207 
1 1 1   -2   15   16 o   40.277   4.7096   22.043   4.8603   18.046   9.8022   23.346   5.5967   34.469   10.183   41.251   5.3191 -6.782791 11.48884 
1 1 1   -2   15   17 o   57.741   7.3405   47.644   10.819   47.644   10.819   0.0000   0.0000   57.741   7.3405  ?   ?  0.000000 7.340500 
1 1 1   -2   15   18 o   71.080   3.7101   67.793   6.8631   47.891   10.776   81.376   8.9020   57.478   7.3470   77.466   4.4186 -19.98808 8.573400 
1 1 1   -2   15   20 o   15.289   5.9292   2.4837   3.3830  -0.6785   5.7133   4.1910   4.1981   15.570   6.9393   18.078   6.6967 -2.507974 9.643611 
1 1 1   -2   15   21 f   14.386   5.7098   2.0148   3.1999  -6.3607   5.0335   7.6955   4.1453   11.572   5.5795   22.404   6.6232 -10.83154 8.660113 
1 1 1   -2   15   22 o   29.726   5.6791   13.247   4.2480   5.9267   5.9769   20.719   6.0387   20.303   7.8790   36.628   6.5536 -16.32419 10.24840 
1 1 1   -2   15   23 o   29.945   5.6523   13.666   4.2582   11.354   6.2570   15.660   5.8115   25.232   8.2483   30.620   7.3589 -5.388290 11.05383 
1 1 1   -2   15   24 o   30.786   5.6139   14.542   4.3471   11.549   6.4291   17.062   5.9003   25.021   8.3688   31.861   7.2539 -6.839731 11.07500 
1 1 1   -2   16    1 o   62.643   3.5946   51.636   5.8559   33.043   9.4651   63.167   7.4536   49.274   7.6000   69.225   4.1420 -19.95111 8.655383 
1 1 1   -2   16    2 o   83.673   3.2730   91.769   7.1521   79.578   11.550   99.352   9.1086   77.404   5.7548   86.979   4.0100 -9.574265 7.014110 
1 1 1   -2   16    3 o   87.565   3.1969  100.499   7.3106   85.056   11.557  110.800   9.4389   80.066   5.5618   91.854   3.9349 -11.78824 6.812989 
1 1 1   -2   16    4 o  109.615   3.2016  157.508   9.1651  136.073   13.833  174.279   12.236  101.419   5.2408  115.164   4.0684 -13.74451 6.634616 
1 1 1   -2   16    5 o   71.577   3.4262   67.212   6.4045   57.207   10.448   73.235   8.1063   65.413   6.1894   74.516   4.1825 -9.102249 7.470051 
1 1 1   -2   16    6 o   63.587   3.6383   53.258   6.0166   47.068   10.145   56.615   7.4723   59.134   6.6870   65.439   4.3980 -6.304794 8.003669 
1 1 1   -2   16    7 o   62.574   3.6927   51.608   6.0075   61.486   10.599   46.933   7.2920   67.823   6.0475   59.478   4.7338 8.345123 7.679871 
1 1 1   -2   16    8 o  103.553   3.3011  140.741   8.9271  136.325   14.112  143.687   11.526  101.359   5.3504  104.461   4.2252 -3.101837 6.817504 
1 1 1   -2   16    9 o   62.714   3.8891   51.956   6.3382   26.190   10.181   68.263   8.0992   43.060   9.3235   71.824   4.3383 -28.76423 10.28341 
1 1 1   -2   16   10 o   35.478   5.3710   17.068   4.8206   4.2306   8.9004   22.397   5.7346   23.631   9.4749   40.699   5.5393 -17.06796 10.97534 
1 1 1   -2   16   11 o   44.921   4.7405   27.015   5.4773   9.3015   9.9593   34.695   6.5582   28.081   10.330   50.905   4.9976 -22.82452 11.47579 
1 1 1   -2   16   12 o   48.762   4.4584   31.760   5.6146   26.165   10.749   33.860   6.5843   42.470   9.8777   50.193   5.0937 -7.722980 11.11367 
1 1 1   -2   16   13 o   48.381   4.4012   31.339   5.5000   36.213   10.557   29.524   6.4436   50.585   8.2776   46.659   5.3872 3.926193 9.876256 
1 1 1   -2   16   14 o   36.199   5.1521   17.944   4.7330   16.385   9.3437   18.483   5.4894   33.178   9.9750   36.472   5.9699 -3.293430 11.62502 
1 1 1   -2   16   15 o   65.872   3.9344   58.072   6.7374   51.507   11.883   61.182   8.1789   59.966   7.7710   67.283   4.6840 -7.316692 9.073503 
1 1 1   -2   16   16 o   22.186   8.7879   5.1757   7.5657   3.4019   9.2901   8.6690   13.037   22.330   9.3883   27.695   11.334 -5.364985 14.71702 
1 1 1   -2   16   18 o   22.287   6.5888   7.3583   4.1023  -6.3265   10.038   10.102   4.4948   17.848   8.3955   25.988   6.6080 -8.140190 10.68410 
1 1 1   -2   16   19 o   14.053   5.7733   1.4140   3.3995   2.3604   5.7262   0.8989   4.2244   17.631   7.3895   14.712   6.2645 2.919584 9.687577 
1 1 1   -2   16   20 f   16.233   6.0996   3.2930   3.5073   9.6462   6.0350   0.0528   4.3098   24.369   8.1071   14.012   6.1449 10.35752 10.17280 
1 1 1   -2   16   21 o   13.456   5.7115   0.9538   3.4915  -2.2983   5.0906   3.8427   4.7980   13.382   6.1878   17.600   6.9897 -4.217847 9.335152 
1 1 1   -2   16   22 o   37.222   7.3637   23.028   6.9044   23.028   6.9044   0.0000   0.0000   37.222   7.3637  ?   ?  0.000000 7.363691 
1 1 1   -2   17    1 o   40.986   4.4012   22.353   4.6372   39.480   9.8348   17.456   5.2584   53.999   7.1499   35.884   5.8098 18.11477 9.212735 
1 1 1   -2   17    2 o   96.370   3.3446  121.825   8.4176   96.189   12.874  140.968   11.125   85.047   5.8317  103.545   4.1141 -18.49792 7.136829 
1 1 1   -2   17    3 o   59.917   3.5978   47.302   5.6036   58.541   10.670   43.022   6.5847   66.132   6.2524   56.990   4.4598 9.141304 7.679968 
1 1 1   -2   17    4 o   63.535   3.6343   53.187   6.0052   33.404   10.057   64.149   7.4863   49.283   8.0953   69.710   4.1307 -20.42710 9.088216 
1 1 1   -2   17    5 o  154.638   3.3836  313.904   13.664  266.769   19.120  363.112   19.536  142.061   5.1536  165.978   4.5070 -23.91701 6.846319 
1 1 1   -2   17    6 o   72.492   3.5737   69.058   6.7655   62.386   11.338   72.747   8.4309   68.130   6.4492   74.161   4.3725 -6.030998 7.791733 
1 1 1   -2   17    7 o   90.923   3.5762  108.706   8.4916   72.416   12.703  138.024   11.418   73.287   6.7117  102.301   4.2737 -29.01460 7.956831 
1 1 1   -2   17    8 o   55.202   3.9457   40.361   5.6507   60.359   11.384   33.824   6.5091   66.817   6.6109   50.276   5.0248 16.54044 8.303818 
1 1 1   -2   17    9 o   58.509   3.9235   45.350   5.9602   59.840   11.558   40.102   6.9564   66.390   6.7609   54.773   4.9156 11.61671 8.358988 
1 1 1   -2   17   10 o   13.056   5.6201  -0.1904   3.4672   18.384   9.7197  -2.8986   3.7113   35.634   10.024   11.451   5.2908 24.18310 11.33439 
1 1 1   -2   17   11 o   37.224   5.1459   18.838   4.8686   28.342   10.744   16.382   5.4616   44.100   9.6010   34.327   6.3254 9.772224 11.49739 
1 1 1   -2   17   12 o   50.169   4.3813   33.787   5.6827   33.251   10.545   34.006   6.7460   47.931   8.7468   50.045   5.2393 -2.113873 10.19593 
1 1 1   -2   17   13 o   74.453   3.8501   73.998   7.4604   54.099   11.860   87.027   9.5969   61.735   7.5112   80.396   4.5900 -18.66023 8.802560 
1 1 1   -2   17   15 o   18.952   6.8360   4.5427   4.3303 -14.0430   12.824   6.9345   4.6005   18.553   8.9353   22.058   7.0613 -3.504648 11.38864 
1 1 1   -2   17   16 o   17.378   6.1958   3.8821   3.5470   3.5713   7.4898   3.9720   4.0273   20.499   8.5095   17.881   6.5705 2.618378 10.75096 
1 1 1   -2   17   17 o   12.436   5.3895   0.0088   3.2324  -1.2106   6.8391   0.3596   3.6679   16.624   7.4860   13.484   5.7918 3.139851 9.464972 
1 1 1   -2   17   18 o   24.753   6.8230   9.4864   4.5525   0.0000   0.0000   9.4864   4.5525  ?   ?    24.753   6.8230 0.000000 6.823019 
1 1 1   -2   17   19 o   23.727   6.2095   8.6653   3.8924   14.018   6.2424   5.2605   4.9787   29.017   7.9860   19.337   7.2671 9.679873 10.79757 
1 1 1   -2   17   20 o   11.762   5.3100  -0.9219   3.4661  -3.4298   5.2501   1.0156   4.6146   12.939   6.0815   14.862   6.4401 -1.922797 8.857736 
1 1 1   -2   17   21 o   30.693   5.6396   14.473   4.3539   5.0828   6.1371   23.989   6.1779   18.999   7.7757   39.038   6.2721 -20.03880 9.990042 
1 1 1   -2   18    1 o   37.389   4.9302   18.769   4.6966   10.116   9.4033   21.645   5.4213   28.662   10.102   40.117   5.3047 -11.45520 11.41003 
1 1 1   -2   18    2 o  122.678   3.2792  197.551   10.506  196.877   17.010  197.966   13.358  121.941   5.3415  122.608   4.1719 -0.6668549 6.777676 
1 1 1   -2   18    3 o   17.341   6.1688   3.4730   3.5144   1.8420   8.8761   3.7762   3.8271   22.089   9.2243   18.073   6.4366 4.015425 11.24804 
1 1 1   -2   18    4 o   62.925   3.8113   52.305   6.2336   25.594   10.264   67.913   7.8461   42.457   9.4954   71.646   4.2119 -29.18908 10.38762 
1 1 1   -2   18    5 f   93.086   3.4918  113.969   8.4884   91.763   13.444  128.690   10.946   82.642   6.2760   98.745   4.2448 -16.10250 7.576713 
1 1 1   -2   18    6 o  105.471   3.4925  146.382   9.6197  117.136   14.654  168.526   12.752   93.455   6.0367  112.937   4.3236 -19.48121 7.425272 
1 1 1   -2   18    7 o   53.796   4.2103   38.487   5.8678   42.931   11.080   36.755   6.9175   55.669   7.8387   52.334   5.1273 3.335503 9.366603 
1 1 1   -2   18    8 o  125.127   3.5662  206.498   11.653  182.559   17.985  223.821   15.299  116.492   5.9315  129.882   4.5106 -13.39051 7.451703 
1 1 1   -2   18    9 o   46.979   4.5874   29.635   5.5563   27.686   10.940   30.312   6.4503   43.406   9.8733   47.301   5.3137 -3.894230 11.21239 
1 1 1   -2   18   10 f   67.760   3.8063   61.089   6.7082   64.282   11.967   59.626   8.1006   68.159   6.8144   66.623   4.6856 1.535873 8.269941 
1 1 1   -2   18   11 o   33.722   9.1561   17.076   8.2710   12.425   10.023   27.003   14.643   29.531   10.427   40.688   12.540 -11.15690 16.30861 
1 1 1   -2   18   13 o   20.606   6.3780   5.9988   3.7836   23.180   9.0993   2.4072   4.1603   38.717   9.1452   16.420   6.5126 22.29671 11.22715 
1 1 1   -2   18   14 o   40.600   4.6016   22.719   4.7928   19.860   8.9590   23.865   5.6728   35.139   9.5245   41.231   5.3980 -6.092052 10.94783 
1 1 1   -2   18   15 o   21.925   6.6157   7.1273   4.1045  -2.4865   7.2112   11.735   4.9920   16.448   7.5167   27.851   6.8992 -11.40291 10.20290 
1 1 1   -2   18   16 o   12.859   5.5940   0.0193   3.5089  -1.3416   6.4999   0.5790   4.1685   16.030   7.2508   14.345   6.1683 1.684792 9.519605 
1 1 1   -2   18   17 o   35.221   5.1462   17.919   4.5938   7.1086   7.0819   25.772   6.0360   22.023   8.5682   41.947   5.6540 -19.92385 10.26552 
1 1 1   -2   18   18 o   17.152   7.4102   1.9556   6.0727   1.9556   6.0727   0.0000   0.0000   17.152   7.4102  ?   ?  0.000000 7.410244 
1 1 1   -2   18   19 o   22.513   8.2093   8.8051   6.2695   8.8051   6.2695   0.0000   0.0000   22.513   8.2093  ?   ?  0.000000 8.209343 
1 1 1   -2   18   20 o   12.627   5.5825   0.0639   3.6243  -2.4981   5.4092   2.1512   4.8824   13.379   6.2513   15.746   6.7206 -2.367076 9.178533 
1 1 1   -2   19    1 o   63.712   3.7447   53.631   6.2032   46.096   11.311   56.871   7.4181   57.954   7.6616   65.481   4.3629 -7.527328 8.816806 
1 1 1   -2   19    2 o   18.414   6.4902   4.0290   3.8814   11.853   9.3677   2.4073   4.2647   29.892   10.101   16.963   6.6352 12.92897 12.08575 
1 1 1   -2   19    3 o   42.916   4.6643   24.670   5.1433   22.339   10.213   25.462   5.9534   39.356   9.9354   43.437   5.3621 -4.081158 11.29004 
1 1 1   -2   19    4 o   51.335   4.2769   35.096   5.6815   28.370   10.917   37.595   6.6535   44.374   9.6918   52.995   4.8617 -8.621120 10.84280 
1 1 1   -2   19    5 o   43.083   4.9315   25.002   5.4486   19.298   11.201   26.769   6.2361   36.371   10.919   44.443   5.4897 -8.071056 12.22111 
1 1 1   -2   19    6 o   74.748   3.7905   74.058   7.3751   66.516   12.649   77.942   9.0776   69.557   7.0616   76.434   4.5686 -6.876732 8.410601 
1 1 1   -2   19    7 o  124.227   3.6068  204.157   11.701  159.020   17.391  241.497   15.817  108.130   6.1842  134.626   4.4990 -26.49586 7.647540 
1 1 1   -2   19    8 o   39.937   4.8886   21.707   4.9922   20.940   10.389   21.937   5.6925   37.099   10.338   39.901   5.6186 -2.801781 11.76603 
1 1 1   -2   19   10 o   28.393   6.7652   11.694   4.9449   22.000   13.556   10.113   5.3109   36.526   12.150   26.286   7.4149 10.24016 14.23419 
1 1 1   -2   19   11 o   78.696   3.7821   82.944   7.7728   60.207   12.181   98.559   10.095   64.545   7.3582   85.200   4.5535 -20.65514 8.653224 
1 1 1   -2   19   12 o   18.606   6.3210   4.6943   3.6682   9.6487   7.5378   3.1569   4.1990   25.581   9.0415   17.155   6.6189 8.425625 11.20525 
1 1 1   -2   19   13 o   16.321   6.0587   3.2086   3.4399   2.4184   7.7402   3.4031   3.8400   19.751   8.4466   16.940   6.3790 2.811007 10.58477 
1 1 1   -2   19   14 o   17.300   6.3910   3.8252   3.8182  -4.2449   6.5262   8.0252   4.7081   14.652   6.8526   22.922   7.1180 -8.270120 9.880467 
1 1 1   -2   19   15 o   22.151   6.4240   7.5126   3.9331   7.2228   6.6264   7.6702   4.8871   22.046   8.3613   22.217   7.2909 -0.1701412 11.09369 
1 1 1   -2   19   16 o   13.776   5.8222   1.0519   3.6034   4.7408   5.9226  -1.1162   4.5405   19.280   7.7296   13.406   6.0625 5.874204 9.823481 
1 1 1   -2   19   17 o   29.228   8.4860   15.333   6.8597   15.333   6.8597   0.0000   0.0000   29.228   8.4860  ?   ?  0.000000 8.485955 
1 1 1   -2   19   18 o   33.387   7.8514   19.523   6.7308   19.523   6.7308   0.0000   0.0000   33.387   7.8514  ?   ?  0.000000 7.851392 
1 1 1   -2   19   19 o   10.929   5.1586  -2.9177   3.8506  -5.7134   5.5599  -0.3408   5.3379   12.092   5.8386   14.384   6.5322 -2.292680 8.761224 
1 1 1   -2   20    1 o   68.416   3.7562   61.991   6.6855   59.871   12.092   62.925   8.0235   66.046   7.1232   68.724   4.4953 -2.677834 8.423022 
1 1 1   -2   20    2 o  102.324   3.5231  138.177   9.4145  106.577   14.670  160.305   12.276   88.598   6.3831  109.938   4.2757 -21.34042 7.682823 
1 1 1   -2   20    3 o   80.275   3.7231   85.240   7.8051   61.376   12.910   98.987   9.7985   66.432   7.5771   86.194   4.3673 -19.76173 8.745623 
1 1 1   -2   20    4 o   60.057   3.9816   48.078   6.2092   61.626   12.189   43.330   7.2157   66.637   7.1141   56.692   4.9226 9.944759 8.651159 
1 1 1   -2   20    5 o   39.950   4.9046   21.726   5.0096   33.698   10.594   18.279   5.6853   48.086   8.7591   36.136   6.2507 11.94973 10.76077 
1 1 1   -2   20    8 o   40.150   4.7050   22.097   4.8397   37.212   10.227   17.736   5.4938   50.264   8.0638   35.308   6.1834 14.95602 10.16168 
1 1 1   -2   20    9 o   40.957   4.6843   23.067   4.9202   16.206   9.2668   25.761   5.8062   31.878   10.000   43.029   5.2777 -11.15126 11.30763 
1 1 1   -2   20   10 o   36.673   5.1027   18.832   4.7546   15.155   8.2173   20.682   5.8295   30.760   9.3784   37.953   6.0874 -7.192089 11.18086 
1 1 1   -2   20   11 o   31.220   6.1148   14.290   4.8071   5.9718   8.0498   18.900   5.9930   22.335   8.9912   35.674   6.6783 -13.33884 11.20003 
1 1 1   -2   20   12 o   23.221   6.4205   8.1435   4.0240   2.2452   7.2399   10.780   4.8405   18.940   8.1364   26.474   6.9228 -7.533968 10.68295 
1 1 1   -2   20   13 o   13.130   5.6907   0.2342   3.6044   0.9619   6.1884  -0.1394   4.4341   16.909   7.3907   14.057   6.1966 2.852357 9.644732 
1 1 1   -2   20   14 o   36.393   4.8498   19.025   4.4945   18.061   6.8993   19.735   5.9239   32.907   8.0860   35.793   6.5799 -2.885929 10.42492 
1 1 1   -2   20   15 o   21.085   6.6800   7.0768   4.1254   3.1549   6.0061   10.580   5.6762   17.801   7.5198   24.881   7.8302 -7.079361 10.85637 
1 1 1   -2   20   16 o   17.739   7.4797   3.5878   5.9243   3.5878   5.9243   0.0000   0.0000   17.739   7.4797  ?   ?  0.000000 7.479655 
1 1 1   -2   20   17 f   18.422   6.6800   5.3870   4.1428   3.7290   5.7966   7.1181   5.9231   17.524   7.3943   20.410   7.8650 -2.886002 10.79508 
1 1 1   -2   21    1 o   47.445   4.2817   30.286   5.2480   27.289   9.3139   31.680   6.3523   43.202   8.5579   48.235   5.1212 -5.032688 9.973226 
1 1 1   -2   21    2 o   63.552   3.8419   53.965   6.3464   51.764   11.285   54.984   7.6752   60.505   7.2886   63.824   4.6365 -3.319126 8.638274 
1 1 1   -2   21    5 o   39.593   4.9048   21.591   4.9630   8.3150   8.4973   28.464   6.1142   25.172   9.4872   45.369   5.2579 -20.19761 10.84674 
1 1 1   -2   21    6 o   12.190   5.4703  -1.2944   3.6160  -0.0211   8.2981  -1.5929   4.0175   19.284   8.4902   12.698   5.7261 6.586052 10.24065 
1 1 1   -2   21    7 o   12.195   5.4018  -0.7551   3.4096  -6.0337   7.7123   0.5273   3.8012   15.674   7.3683   13.985   5.9485 1.688581 9.469781 
1 1 1   -2   21    8 o   19.150   6.6284   5.0223   4.0387  -5.2260   7.7679   8.8189   4.7280   15.946   7.4638   24.244   7.0469 -8.297574 10.26487 
1 1 1   -2   21    9 o   38.886   4.8677   21.254   4.8350   28.791   9.0378   18.232   5.7227   42.662   8.4109   35.044   6.4921 7.617741 10.62503 
1 1 1   -2   21   10 o   31.618   5.3858   14.481   4.2877   10.517   7.5424   16.374   5.2118   25.446   9.0388   33.130   6.2530 -7.684303 10.99090 
1 1 1   -2   21   11 o   17.563   6.3385   4.2281   3.7238   1.3167   6.3652   5.7430   4.5914   17.264   7.5222   19.819   7.0510 -2.554794 10.31015 
1 1 1   -2   21   12 f   24.987   6.1192   9.6054   3.9613   2.2245   5.9318   15.547   5.3219   17.308   7.3981   31.576   6.6632 -14.26737 9.956387 
1 1 1   -2   21   13 o   31.204   5.4357   14.570   4.2686   14.473   6.4802   14.644   5.6732   28.761   8.2178   29.755   7.3453 -0.9933777 11.02202 
1 1 1   -2   21   14 o   16.618   6.3709   3.7944   3.8730  -2.8148   5.4668   10.454   5.4876   13.361   6.2561   24.386   7.7021 -11.02471 9.922767 
1 1 1   -2   21   15 o   18.489   6.7216   5.4482   4.1985   6.6173   6.0286   4.3472   5.8505   19.948   7.8626   18.009   7.5021 1.939156 10.86748 
1 1 1   -2   21   16 o   22.396   6.7000   8.5778   4.2231   6.5577   6.0762   10.465   5.8736   19.694   7.8518   23.544   7.9985 -3.849806 11.20834 
1 1 1   -2   22    2 o   81.266   3.6468   88.364   7.7396   63.106   12.262  105.088   9.9782   66.117   7.2192   88.187   4.3326 -22.07069 8.419546 
1 1 1   -2   22    3 o   12.489   5.4941  -0.5510   3.4691  -2.4922   8.6800  -0.1820   3.7845   18.335   8.3276   13.353   5.8092 4.982123 10.15361 
1 1 1   -2   22    4 o   30.361   5.7678   13.244   4.4059   5.3856   8.8185   15.858   5.0863   22.736   9.3147   33.125   6.1046 -10.38918 11.13684 
1 1 1   -2   22    5 o   44.687   4.6135   27.644   5.3065   20.361   9.4271   31.023   6.4203   34.887   9.8922   46.932   5.3330 -12.04530 11.23816 
1 1 1   -2   22    6 o   31.499   5.6951   14.399   4.5124   10.425   8.0673   16.208   5.4437   25.752   9.3241   32.964   6.5543 -7.212292 11.39727 
1 1 1   -2   22    7 o   19.012   6.4811   5.1586   3.8566   1.7258   7.1574   6.5630   4.5781   18.509   8.0206   21.028   7.0619 -2.519213 10.68642 
1 1 1   -2   22    8 o   33.034   5.2513   15.796   4.3787   9.5776   6.8309   20.133   5.7049   24.334   8.6064   36.741   6.1640 -12.40771 10.58604 
1 1 1   -2   22    9 o   45.437   4.3247   28.975   5.0698   19.218   7.6203   36.723   6.7908   33.508   8.6493   50.413   5.2343 -16.90458 10.10987 
1 1 1   -2   22   10 o   11.217   5.1642  -1.8323   3.4905   1.9921   6.3090  -3.5194   4.1903   17.391   7.5332   11.408   5.3838 5.983205 9.259289 
1 1 1   -2   22   11 o   27.974   6.2506   12.300   4.4514   0.9711   6.1179   25.044   6.4888   16.331   7.2347   40.062   6.4189 -23.73133 9.671769 
1 1 1   -2   22   12 o   17.651   6.4830   4.6793   3.9200  -0.8559   5.4988   10.399   5.5897   14.395   6.5728   24.179   7.7880 -9.784026 10.19085 
1 1 1   -2   22   13 o   21.135   6.8151   7.5866   4.2795   6.8895   6.1145   8.2561   5.9918   20.136   7.9242   21.397   7.9857 -1.260923 11.25009 
1 1 1   -2   22   14 o   21.165   6.9276   7.7767   4.4132  -0.2431   5.9625   17.493   6.5631   14.909   6.8216   30.614   8.0880 -15.70493 10.58066 
1 1 1   -2   23    1 o   25.064   6.4201   9.3693   4.2210   3.8789   8.0484   11.452   4.9575   20.913   8.7625   27.518   6.9086 -6.605684 11.15840 
1 1 1   -2   23    2 o   17.526   6.2760   4.0536   3.6433  -2.7685   7.9472   5.8688   4.0994   17.040   7.8256   20.143   6.6809 -3.103191 10.28951 
1 1 1   -2   23    3 o   22.439   6.5145   7.5909   4.0428   9.9102   7.7910   6.7363   4.7293   25.084   9.1507   21.314   7.1775 3.769482 11.62976 
1 1 1   -2   23    4 o   54.968   3.9391   41.516   5.6170   20.826   8.0123   61.512   7.8767   35.425   8.7195   66.406   4.5698 -30.98069 9.844407 
1 1 1   -2   23    5 o   23.066   6.4274   8.1717   4.0161   6.3022   6.6730   9.2335   5.0289   21.254   8.3037   24.128   7.3325 -2.873867 11.07770 
1 1 1   -2   23    6 f   19.055   6.2434   5.4233   3.5842   6.4935   5.8056   4.7642   4.5561   20.899   7.8486   18.583   6.9580 2.315514 10.48883 
1 1 1   -2   23    7 o   25.561   6.1228   10.081   4.0334  -1.0212   6.1967   18.241   5.3128   15.480   7.0330   34.661   6.0918 -19.18048 9.304449 
1 1 1   -2   23    8 o   15.421   6.1235   2.6954   3.6819   2.7603   5.2938   2.6346   5.1243   16.925   7.0999   16.679   6.9904 0.2459946 9.963621 
1 1 1   -2   23    9 o   15.016   6.2663   2.0373   4.0922  -4.9214   6.1413   7.5943   5.4880   13.276   6.3374   21.255   7.6913 -7.979254 9.965860 
1 1 1   -2   23   10 o   11.752   5.4150  -1.5768   3.8480  -3.1489   5.8922  -0.4077   5.0812   13.600   6.4079   14.118   6.3962 -0.5179100 9.053873 
1 1 1   -2   23   11 f   14.009   6.0134   1.3673   3.9493   3.5980   5.8107  -0.5477   5.3840   17.289   7.3543   14.230   6.4999 3.059744 9.814999 
1 1 1   -2   23   12 f   18.766   6.6575   5.8663   4.0905  -3.9164   5.7290   16.040   5.8423   12.873   6.1386   29.888   7.4977 -17.01467 9.690131 
1 1 1   -2   24    1 o   12.413   5.5002  -0.4494   3.5373  -9.5280   5.5569   5.7354   4.5865   11.174   5.4907   19.785   7.0463 -8.610857 8.932994 
1 1 1   -2   24    2 o   36.994   7.7457   22.195   7.2432   22.195   7.2432   0.0000   0.0000   36.994   7.7457  ?   ?  0.000000 7.745719 
1 1 1   -2   24    3 o   21.767   8.1727   7.4068   6.2940   7.4068   6.2940   0.0000   0.0000   21.767   8.1727  ?   ?  0.000000 8.172674 
1 1 1   -2   24    4 o   14.541   6.0198   1.7471   3.7336   4.7019   6.0357  -0.0843   4.7519   19.128   7.7555   14.297   6.3529 4.831297 10.02533 
1 1 1   -2   24    5 o   30.059   5.8637   13.864   4.4377   7.3945   6.3112   20.190   6.2410   21.351   8.1452   35.370   7.0043 -14.01870 10.74261 
1 1 1   -2   24    6 o   24.854   8.3807   11.329   6.4479   11.329   6.4479   0.0000   0.0000   24.854   8.3807  ?   ?  0.000000 8.380724 
1 1 1   -2   24    7 o   16.074   6.3681   3.3407   3.9736   3.6109   5.8365   3.1072   5.4251   17.537   7.4108   16.887   7.1410 0.6496887 10.29145 
1 1 1   -2   24    8 o   10.690   5.0852  -3.3903   3.8820  -8.1400   5.6039   0.9919   5.3827   11.258   5.5282   15.174   6.7510 -3.915433 8.725722 
1 1 1   -2   24    9 o   22.107   6.9193   8.5332   4.4391   3.9690   6.6359   12.230   5.9722   17.861   7.7313   25.319   8.0390 -7.458155 11.15343 
1 1 1   -2   25    1 o   42.537   4.2750   25.791   4.6846   19.986   6.5413   31.904   6.7122   34.590   7.4606   45.909   5.7228 -11.31940 9.402686 
1 1 1   -2   25    2 o   15.190   6.1510   2.5428   3.7914  -3.6871   5.1384   9.9877   5.6172   12.530   5.9281   23.791   7.8170 -11.26105 9.810624 
1 1 1   -2   25    3 o   20.571   6.6696   6.9893   4.0945   2.3629   6.0006   11.020   5.6010   16.789   7.3096   24.788   7.7745 -7.998613 10.67115 
1 1 1   -2   25    4 o   16.886   6.4303   4.1746   3.9291   8.9383   5.7887   0.1053   5.3503   22.148   7.9131   14.644   6.6054 7.503803 10.30766 
1 1 1   -2   25    5 o   15.377   6.2815   2.8138   3.9959   0.0664   5.7029   5.4635   5.6007   14.869   6.7523   18.656   7.5034 -3.786684 10.09426 
1 1 1   -2   25    6 o   19.077   6.7347   6.1146   4.1810   3.0524   5.6845   9.7237   6.1713   16.689   7.1898   22.469   8.1521 -5.780584 10.86968 
1 1 1   -2   26    1 o   23.769   6.5258   9.5486   4.1742   2.9004   5.8027   16.678   6.0091   16.720   7.2336   30.527   7.5739 -13.80666 10.47324 
1 1 1   -2   26    2 o   20.234   6.6201   6.9830   4.0302   5.5951   5.8948   8.2011   5.5227   18.721   7.6365   21.142   7.7056 -2.421259 10.84859 
1 1 1   -1  -26    1 o   19.964   6.7830   6.5307   4.2241   1.5583   5.7252   12.471   6.2577   16.062   7.0622   25.976   8.2270 -9.914583 10.84242 
1 1 1   -1  -26    2 o   16.957   6.4691   4.0522   3.9812   6.3515   5.5769   1.6626   5.6853   19.906   7.6416   16.161   7.0734 3.744400 10.41285 
1 1 1   -1  -26    3 o   23.968   6.2999   9.2433   3.9952   13.100   5.8785   5.9331   5.4462   27.265   7.8383   19.553   7.5398 7.712013 10.87596 
1 1 1   -1  -26    4 o   20.101   6.6221   6.4791   4.0301   6.2357   5.6584   6.7298   5.7413   19.961   7.6885   20.450   7.7764 -0.4889011 10.93556 
1 1 1   -1  -26    5 o   35.457   5.3585   18.825   4.8070   46.419   7.7848   1.8205   6.1113   55.823   5.4078   16.777   7.3384 39.04586 9.115744 
1 1 1   -1  -26    6 o   12.323   5.5046  -0.4518   3.6173   2.5342   4.9050  -4.0120   5.3558   16.294   6.8347   12.744   6.0360 3.550537 9.118433 
1 1 1   -1  -26    7 o   8.6676   4.2663  -6.2683   3.4030  -9.3215   4.4947  -2.1676   5.2091   9.4879   4.7119   13.471   6.2397 -3.983557 7.818957 
1 1 1   -1  -26    8 o   12.460   5.5629  -0.4199   3.6887   7.1109   5.2463  -7.7824   5.1874   20.877   7.5253   11.021   5.3923 9.856044 9.257785 
1 1 1   -1  -26    9 o   19.193   6.5871   5.7563   3.9845   10.122   5.5645   1.1628   5.7080   24.173   7.7688   16.004   7.0438 8.169140 10.48665 
1 1 1   -1  -26   10 o   10.766   5.0698  -2.9161   3.6793   0.2411   4.9814  -6.7059   5.4577   14.622   6.5005   11.763   5.7049 2.858556 8.648847 
1 1 1   -1  -26   12 o   23.728   9.4150   10.514   8.6980   0.0000   0.0000   10.514   8.6980  ?   ?    23.728   9.4150 0.000000 9.415025 
1 1 1   -1  -26   13 o   25.758   6.1383   10.495   4.0705   8.5261   5.8522   12.340   5.6654   22.259   7.9560   26.663   7.7035 -4.404387 11.07435 
1 1 1   -1  -26   14 o   13.303   5.6858   0.9352   3.5037  -1.7162   4.6622   4.3756   5.3108   12.953   5.9654   18.098   7.2969 -5.144711 9.424987 
1 1 1   -1  -25    1 o   14.124   5.9598   1.2123   3.7659   2.3843   5.0007  -0.3230   5.7237   16.539   6.9167   15.374   6.8918 1.165589 9.764089 
1 1 1   -1  -25    2 o   15.477   6.1339   2.5863   3.6878  -1.0522   4.7580   8.0609   5.8363   13.768   6.2179   22.448   7.9535 -8.680124 10.09561 
1 1 1   -1  -25    3 o   61.744   3.6736   52.329   5.8968   82.373   8.9515   29.296   7.8376   76.613   4.4937   43.271   7.1879 33.34179 8.476962 
1 1 1   -1  -25    4 o   18.217   6.3840   4.7423   3.7520   11.559   4.9503  -4.4594   5.7515   27.067   6.9632   13.356   6.3045 13.71101 9.393256 
1 1 1   -1  -25    5 o   31.758   8.0574   16.614   6.6931   0.0000   0.0000   16.614   6.6931  ?   ?    31.758   8.0574 0.000000 8.057395 
1 1 1   -1  -25    6 o   35.907   4.5845   18.254   4.2008   21.964   5.7592   14.037   6.1410   38.506   5.9163   29.299   7.8621 9.207413 9.839504 
1 1 1   -1  -25    7 o   13.770   5.9066   0.6393   3.8052   3.5081   4.4119  -7.6932   7.5191   17.238   6.7471   14.303   6.8767 2.935153 9.633944 
1 1 1   -1  -25    9 o   16.397   7.0342   1.4931   5.3979   0.0000   0.0000   1.4931   5.3979  ?   ?    16.397   7.0342 0.000000 7.034209 
1 1 1   -1  -25   10 o   13.687   5.6997   1.2319   3.3754  -0.9106   4.3946   4.3148   5.2714   13.391   6.0182   18.616   7.3475 -5.225067 9.497620 
1 1 1   -1  -25   11 f   17.543   6.1715   4.3532   3.5080   5.0904   4.7236   3.4464   5.2384   19.038   7.0934   17.761   7.2165 1.277117 10.11898 
1 1 1   -1  -25   12 o   10.294   4.8607  -3.1401   3.4236  -3.5885   4.7382  -2.6502   4.9523   12.265   5.7689   13.074   6.0655 -0.8084974 8.370868 
1 1 1   -1  -25   13 o   32.489   5.4244   15.627   4.4401   33.123   6.7183   2.0590   5.9163   47.414   5.5295   17.103   7.3514 30.31109 9.198834 
1 1 1   -1  -25   14 o   32.689   4.9939   15.591   4.1279   23.095   5.9820   8.7687   5.7035   38.998   6.0713   22.970   7.8811 16.02794 9.948447 
1 1 1   -1  -25   15 o   14.926   5.9446   2.4189   3.4795   2.3971   4.7225   2.4447   5.1464   16.142   6.7335   16.570   6.9781 -0.4281464 9.697150 
1 1 1   -1  -25   16 o   35.621   4.8737   18.482   4.4149   23.613   6.3750   13.754   6.1200   38.871   6.5103   28.222   7.9592 10.64839 10.28261 
1 1 1   -1  -25   17 o   22.070   6.1151   7.6618   3.6462   8.4875   4.9732   6.7022   5.3616   22.596   7.3519   20.547   7.5766 2.049257 10.55725 
1 1 1   -1  -24    1 o   57.120   5.3217   46.395   7.8470   46.395   7.8470   0.0000   0.0000   57.120   5.3217  ?   ?  0.000000 5.321713 
1 1 1   -1  -24    2 o   25.155   6.2883   9.4977   4.1198   12.866   5.2204   3.9377   6.7077   28.976   6.9814   19.741   8.1099 9.235098 10.70093 
1 1 1   -1  -24    3 f   25.306   6.1498   9.5379   4.0243   7.7817   4.9236   13.073   6.9851   22.698   7.3091   28.387   8.6450 -5.688908 11.32069 
1 1 1   -1  -24    4 o   11.361   5.2607  -2.5041   3.6986   0.4436   3.9925 -20.3430   9.8216   14.059   6.0409   13.819   6.8798 0.2399530 9.155505 
1 1 1   -1  -24    6 o   38.516   4.7643   20.755   4.6900   22.368   6.1086   18.437   7.3198   39.169   6.1764   34.095   8.2991 5.074608 10.34520 
1 1 1   -1  -24    7 o   28.913   5.4991   12.073   4.0005   13.687   5.1520   9.6216   6.3489   30.192   6.7085   24.930   8.3164 5.261141 10.68484 
1 1 1   -1  -24    8 o   14.419   5.9762   1.3052   3.6859   5.3439   4.6278  -5.7020   6.0957   19.739   7.0728   13.535   6.4190 6.204296 9.551340 
1 1 1   -1  -24    9 f   25.910   5.8670   9.8800   3.8776   15.462   4.9268   0.7951   6.2855   32.492   6.0281   17.212   7.4874 15.28030 9.612436 
1 1 1   -1  -24   10 o   12.710   5.4729   0.2055   3.2902   6.4898   4.1195 -10.8667   5.4680   20.968   6.6786   10.767   5.3201 10.20117 8.538577 
1 1 1   -1  -24   11 o   16.982   5.9408   3.8789   3.2484   5.0483   3.9829   1.5555   5.6141   18.981   6.5817   16.959   7.2215 2.022860 9.770854 
1 1 1   -1  -24   12 o   12.013   5.2330  -0.1040   3.0788   0.4712   3.8322  -1.1514   5.1708   13.782   5.9199   14.507   6.5233 -0.7254467 8.809001 
1 1 1   -1  -24   13 o   13.717   5.5883   1.4487   3.1518   3.3646   3.9134  -2.0884   5.3173   16.797   6.4124   14.117   6.4527 2.679691 9.097052 
1 1 1   -1  -24   14 o   19.803   7.5456   5.2242   5.4123   0.0000   0.0000   5.2242   5.4123  ?   ?    19.803   7.5456 0.000000 7.545597 
1 1 1   -1  -24   15 o   14.388   6.3996  -0.4520   4.8335   0.0000   0.0000  -0.4520   4.8335  ?   ?    14.388   6.3996 0.000000 6.399619 
1 1 1   -1  -24   16 o   22.360   5.9841   7.6056   3.5632   7.7909   4.8857   7.3951   5.2081   22.257   7.2892   21.791   7.5280 0.4661598 10.47867 
1 1 1   -1  -24   17 o   10.644   4.8902  -1.6729   3.1081  -2.7660   4.1807  -0.3224   4.6471   11.841   5.5203   14.088   6.2702 -2.247211 8.353948 
1 1 1   -1  -24   18 o   31.757   4.9653   14.691   3.9830   20.754   5.7156   8.9671   5.5536   36.914   6.1450   23.262   7.7782 13.65215 9.912684 
1 1 1   -1  -24   19 o   19.971   6.3419   6.1799   3.7167   12.419   5.1983  -0.3445   5.3160   27.585   7.1551   14.803   6.6386 12.78209 9.760450 
1 1 1   -1  -23    1 o   34.454   5.8757   16.959   5.0972   18.324   5.7368   11.841   11.108   35.568   6.4119   28.236   10.798 7.332167 12.55808 
1 1 1   -1  -23    3 o   13.239   5.7038   0.0650   3.5780   4.2501   4.1249 -12.6529   7.1907   18.412   6.6672   12.827   6.2913 5.585324 9.166861 
1 1 1   -1  -23    4 o   25.981   5.8855   9.7126   3.9007   7.9613   4.4740   15.263   7.9648   23.377   6.8723   31.286   9.1614 -7.909229 11.45251 
1 1 1   -1  -23    5 o   44.594   4.4354   27.142   5.0969   28.353   6.2066   24.633   8.9323   45.148   5.3694   40.095   8.7743 5.052742 10.28679 
1 1 1   -1  -23    6 o   12.388   5.4293  -0.4712   3.3594   1.6408   3.7948  -8.1234   7.2232   15.123   6.1432   14.355   6.8583 0.7681065 9.207331 
1 1 1   -1  -23    7 o   32.244   5.3745   14.614   4.3664   20.416   5.3101   2.5027   7.6726   38.177   5.4835   20.212   8.5166 17.96501 10.12918 
1 1 1   -1  -23    8 o   25.000   6.1592   9.0558   3.9951   9.8630   4.7079   6.9789   7.5513   25.903   6.8534   23.446   8.9178 2.457083 11.24702 
1 1 1   -1  -23    9 o   24.970   6.0950   9.0344   3.9398   10.750   4.5847   4.1919   7.7034   27.110   6.5491   21.351   8.7218 5.758747 10.90696 
1 1 1   -1  -23   10 o   35.480   4.7180   17.415   4.2632   15.898   5.0024   21.442   8.1484   33.334   5.9655   37.332   8.5427 -3.998062 10.41946 
1 1 1   -1  -23   11 o   36.115   4.5076   17.984   4.1587   19.083   4.9280   15.267   7.7516   36.875   5.2669   31.104   9.0180 5.771568 10.44339 
1 1 1   -1  -23   12 o   43.898   4.1280   26.299   4.6768   31.458   5.7397   16.108   8.0671   47.770   4.6602   31.720   9.2005 16.05015 10.31346 
1 1 1   -1  -23   13 o   25.776   5.5390   9.5837   3.6174   8.8258   4.2510   11.573   6.8874   24.392   6.5396   27.232   8.6316 -2.839687 10.82917 
1 1 1   -1  -23   14 o   40.626   6.8303   24.415   6.9895   0.0000   0.0000   24.415   6.9895  ?   ?    40.626   6.8303 0.000000 6.830334 
1 1 1   -1  -23   15 o   25.307   5.6245   9.3401   3.6208   11.491   4.5793   5.7519   5.9143   27.746   6.4434   20.895   7.9054 6.850912 10.19862 
1 1 1   -1  -23   16 o   16.675   5.8637   3.6973   3.1666   3.9612   3.8034   3.1011   5.7169   17.501   6.3921   18.292   7.4977 -0.7916698 9.852618 
1 1 1   -1  -23   17 o   12.816   5.3999   0.6984   3.0841   0.8961   3.7804   0.3050   5.3331   14.091   5.9599   15.689   6.8591 -1.597764 9.086692 
1 1 1   -1  -23   18 o   28.639   4.9626   11.786   3.5772   16.711   4.8761   6.0458   5.2639   33.747   5.7382   20.541   7.5173 13.20560 9.457128 
1 1 1   -1  -23   19 o   41.589   3.9279   23.955   4.2155   29.464   5.8810   18.133   6.0458   45.350   5.0515   34.081   7.0263 11.26941 8.653653 
1 1 1   -1  -23   20 o   18.629   6.0682   5.1709   3.3877   7.3257   4.4651   2.2482   5.2002   21.605   6.9608   16.669   7.0169 4.935759 9.883797 
1 1 1   -1  -23   21 o   21.424   5.9723   7.0569   3.4667   10.866   4.9810   3.4782   4.8280   25.894   7.1366   17.339   6.9691 8.554838 9.974955 
1 1 1   -1  -22    1 o   56.741   4.1133   43.302   6.0537   49.290   7.3633   30.814   10.634   60.287   4.7144   45.141   9.3288 15.14550 10.45236 
1 1 1   -1  -22    2 o   28.826   6.5555   11.921   4.8235   11.921   4.8235   0.0000   0.0000   28.826   6.5555  ?   ?  0.000000 6.555479 
1 1 1   -1  -22    3 o   65.635   4.7265   58.254   8.0473   58.254   8.0473   0.0000   0.0000   65.635   4.7265  ?   ?  0.000000 4.726481 
1 1 1   -1  -22    4 o   12.016   5.2847  -0.6619   3.2077  -0.8253   3.4966   0.2061   8.0598   12.437   5.4917   19.535   8.4881 -7.097390 10.10973 
1 1 1   -1  -22    5 o   39.424   4.6440   21.139   4.6896   24.882   5.5157   11.377   8.9086   42.666   5.0481   28.337   9.8424 14.32884 11.06143 
1 1 1   -1  -22    6 o   20.581   6.3446   5.8683   3.7484   1.9914   4.1501   23.037   8.7334   16.129   6.4688   39.419   8.7153 -23.28979 10.85369 
1 1 1   -1  -22    7 o   60.944   3.7584   49.593   5.9526   61.168   7.5934   31.141   9.5876   67.470   4.3325   46.253   8.2394 21.21679 9.309057 
1 1 1   -1  -22    8 o   27.759   5.4456   10.793   3.8067   10.779   4.3128   10.841   8.0988   27.533   6.1530   27.594   9.3921 -0.6075096E-01 11.22811 
1 1 1   -1  -22    9 f   24.964   5.8686   8.8471   3.7615   6.6157   4.2841   16.357   7.8589   21.767   6.7949   33.005   8.9100 -11.23794 11.20529 
1 1 1   -1  -22   10 o   40.555   4.2204   22.246   4.4043   21.985   5.0745   23.041   8.8671   40.057   4.9567   39.195   8.8697 0.8617439 10.16073 
1 1 1   -1  -22   11 o   19.444   6.0378   5.2288   3.3876   5.7107   3.7034   2.7593   8.3836   20.273   6.3158   21.301   8.9350 -1.027399 10.94184 
1 1 1   -1  -22   12 f   25.641   5.6848   9.3391   3.7068   9.5176   4.2003   8.7109   7.8817   25.723   6.3023   25.372   9.2117 0.3511677 11.16127 
1 1 1   -1  -22   13 o   22.326   5.9711   7.1365   3.5492   5.8164   4.0187   11.816   7.5664   20.470   6.6046   28.093   9.0622 -7.623363 11.21358 
1 1 1   -1  -22   14 o   31.835   4.6796   14.005   3.7744   12.268   4.2802   20.081   8.0033   29.345   5.7909   36.284   8.5809 -6.938967 10.35214 
1 1 1   -1  -22   15 o   32.062   4.7309   14.271   3.8422   14.352   4.4699   14.040   7.5190   31.803   5.5857   30.026   8.9304 1.777454 10.53338 
1 1 1   -1  -22   16 o   16.578   5.8765   3.4988   3.1864   1.9937   3.6863   7.9471   6.3373   15.266   6.1059   23.554   8.2940 -8.287933 10.29917 
1 1 1   -1  -22   17 o   36.615   4.1015   18.385   3.8546   16.113   4.5982   23.754   7.0694   33.667   5.4133   40.027   7.0188 -6.360188 8.863788 
1 1 1   -1  -22   18 o   45.566   3.7028   28.209   4.3681   35.175   5.5971   17.358   6.9860   50.596   4.2761   33.241   8.1176 17.35463 9.174996 
1 1 1   -1  -22   21 o   25.504   5.3344   9.5610   3.4387   11.036   4.8008   8.0067   4.9279   26.590   6.8660   22.636   7.3147 3.954142 10.03224 
1 1 1   -1  -22   22 o   20.246   5.8064   6.1914   3.2294   7.6288   4.4377   4.5732   4.7084   22.056   6.9206   18.469   7.0377 3.587284 9.870366 
1 1 1   -1  -22   23 o   25.309   5.2404   9.4839   3.3497   10.842   4.6577   8.0290   4.8209   26.172   6.7653   22.419   7.2338 3.752970 9.904372 
1 1 1   -1  -21    1 o   14.186   5.8627   0.9092   3.5325   0.9573   3.8349   0.6401   9.0759   14.730   6.0998   21.132   9.0944 -6.401437 10.95059 
1 1 1   -1  -21    2 o   57.837   4.1293   44.603   6.1961   47.657   7.4725   37.881   11.085   59.567   4.8456   51.560   8.5307 8.007004 9.810799 
1 1 1   -1  -21    3 o   39.585   9.9188   23.111   10.233   0.0000   0.0000   23.111   10.233  ?   ?    39.585   9.9188 0.000000 9.918797 
1 1 1   -1  -21    4 o   44.898   4.3884   27.017   5.0797   26.149   5.8312   29.749   10.344   43.942   5.1810   45.431   9.0366 -1.488346 10.41641 
1 1 1   -1  -21    5 o   51.673   4.2159   35.639   5.6396   44.205   6.8140   17.013   10.048   57.479   4.5774   34.160   10.361 23.31868 11.32695 
1 1 1   -1  -21    6 o   51.479   4.0260   35.309   5.3694   30.853   6.1401   49.791   11.069   47.838   4.9882   60.005   7.2082 -12.16674 8.765797 
1 1 1   -1  -21    7 o   59.839   3.8671   47.579   6.0109   57.887   7.4106   27.755   10.277   65.889   4.3309   43.723   9.2872 22.16511 10.24735 
1 1 1   -1  -21    8 o   34.679   4.9667   16.366   4.3697   16.439   5.0890   16.162   8.5252   34.499   5.8580   33.306   9.3943 1.193512 11.07104 
1 1 1   -1  -21    9 o   42.273   4.2506   23.972   4.6289   22.761   5.3209   27.741   9.3867   40.945   5.0856   43.952   8.4852 -3.006111 9.892535 
1 1 1   -1  -21   10 o   81.132   3.3887   86.977   7.1799   98.288   9.0912   68.229   11.705   86.030   4.0465   70.533   6.4249 15.49710 7.592979 
1 1 1   -1  -21   11 o  103.153   3.2552  140.577   8.7692  154.727   11.375  119.847   13.768  107.883   4.0374   94.008   5.6340 13.87443 6.931274 
1 1 1   -1  -21   12 o   47.206   3.8811   29.805   4.7423   27.315   5.4580   37.475   9.5797   44.920   4.7233   51.550   7.3216 -6.629585 8.712941 
1 1 1   -1  -21   13 o   25.318   5.5891   9.0118   3.5966   10.405   3.9876   2.9337   8.3288   27.188   5.7933   21.576   8.9664 5.612125 10.67517 
1 1 1   -1  -21   14 o   45.318   3.8625   27.542   4.5276   32.959   5.3610   14.068   8.4547   49.494   4.1869   30.709   9.5390 18.78492 10.41740 
1 1 1   -1  -21   15 o   89.140   3.2408  105.330   7.5442  120.828   9.6163   80.524   12.166   95.170   3.8691   76.255   6.1620 18.91489 7.275982 
1 1 1   -1  -21   18 o   10.902   4.8170  -0.6216   2.6944   0.5385   2.9847  -5.7289   6.2625   12.643   5.3188   13.953   6.5839 -1.309961 8.463897 
1 1 1   -1  -21   19 o   17.637   5.5715   4.3372   2.8714   4.9877   3.2518   2.0341   6.1185   18.806   5.9278   18.142   7.6228 0.6636124 9.656398 
1 1 1   -1  -21   20 o   42.516   3.6688   24.532   4.0337   25.238   4.8777   23.005   7.1742   42.765   4.4318   39.112   7.2919 3.652596 8.533088 
1 1 1   -1  -21   21 o   44.745   3.5501   27.156   4.1143   39.320   5.5092   11.817   6.1866   53.657   3.9596   27.353   8.0926 26.30346 9.009377 
1 1 1   -1  -21   22 o   42.249   3.5875   24.337   3.9208   31.986   5.4796   16.312   5.6125   47.971   4.4238   32.774   6.7811 15.19732 8.096527 
1 1 1   -1  -21   23 o   29.444   4.2613   12.196   3.1814   16.958   4.5141   7.4965   4.4844   34.252   5.2109   22.029   6.9631 12.22318 8.696969 
1 1 1   -1  -21   24 o   39.411   3.7270   21.447   3.7904   36.163   5.5881   8.9065   5.1584   50.869   4.2453   23.532   7.4712 27.33639 8.593117 
1 1 1   -1  -20    1 o   99.063   3.5440  129.242   9.1686  139.863   11.694  112.291   14.772  102.831   4.3544   91.336   6.2302 11.49567 7.601081 
1 1 1   -1  -20    2 o   85.235   3.5291   95.642   7.8555  103.023   9.9233   83.252   12.857   88.288   4.3039   78.588   6.3178 9.700150 7.644480 
1 1 1   -1  -20    3 o  132.906   4.3784  233.487   15.197  233.487   15.197   0.0000   0.0000  132.906   4.3784  ?   ?  0.000000 4.378449 
1 1 1   -1  -20    4 o   60.463   3.8761   48.379   6.0881   52.923   7.4264   39.068   10.631   63.099   4.5371   53.156   7.8983 9.942478 9.108717 
1 1 1   -1  -20    5 o   74.595   3.5463   73.231   6.9084   78.307   8.5315   63.564   11.773   76.889   4.2655   68.528   6.6630 8.360641 7.911375 
1 1 1   -1  -20    6 o   55.264   3.9207   40.462   5.6218   36.625   6.6032   50.567   10.717   52.353   4.8862   60.990   6.8469 -8.637367 8.411571 
1 1 1   -1  -20    7 o   59.562   3.8466   46.949   5.9514   53.839   7.3327   33.651   10.188   63.665   4.4380   49.137   8.2301 14.52805 9.350411 
1 1 1   -1  -20    8 o   83.638   3.4534   92.051   7.5429  107.270   9.6221   67.789   12.149   90.149   4.0871   70.755   6.6530 19.39322 7.808161 
1 1 1   -1  -20    9 o   64.678   3.6229   55.269   6.0947   58.385   7.3422   48.366   10.930   66.335   4.2608   59.459   7.1846 6.876099 8.353003 
1 1 1   -1  -20   10 o   37.635   4.5712   19.027   4.4006   22.616   5.0630   7.9401   8.8984   41.019   4.8181   26.277   9.7466 14.74190 10.87247 
1 1 1   -1  -20   11 o   19.071   6.0279   4.8266   3.3608   1.5987   3.6386   23.579   8.7700   15.156   6.0647   40.737   8.5176 -25.58127 10.45612 
1 1 1   -1  -20   12 o   83.675   3.5391   92.345   7.7336   91.273   8.6932   96.414   16.934   83.071   4.0071   83.568   7.8513 -0.4970627 8.814782 
1 1 1   -1  -20   14 o   31.275   12.678   10.009   16.124   0.0000   0.0000   10.009   16.124  ?   ?    31.275   12.678 0.000000 12.67761 
1 1 1   -1  -20   15 o   38.215   4.0454   19.620   3.9758   18.624   4.4658   23.425   8.7302   37.033   4.7253   40.094   8.5959 -3.060909 9.809100 
1 1 1   -1  -20   16 o   16.051   5.6732   3.1144   2.9677   2.7285   3.2477   5.0670   7.3056   15.836   5.8854   22.257   8.6904 -6.421801 10.49573 
1 1 1   -1  -20   17 o   31.179   4.3167   13.237   3.4206   11.431   3.8070   20.801   7.7919   28.647   5.2833   37.660   8.1585 -9.012228 9.719826 
1 1 1   -1  -20   18 o   35.781   3.9119   17.287   3.5958   15.907   4.0541   22.376   7.7862   34.065   4.6808   39.058   7.9048 -4.993011 9.186688 
1 1 1   -1  -20   19 o   30.065   4.4090   12.419   3.3589   11.709   3.7577   15.241   7.4919   28.921   5.1647   31.611   8.7681 -2.690594 10.17617 
1 1 1   -1  -20   20 o   27.839   4.6028   10.775   3.2294   10.672   3.6450   11.151   6.9642   27.462   5.2742   27.130   8.6882 0.3316116 10.16374 
1 1 1   -1  -20   21 o   48.526   3.3493   31.634   4.2185   37.005   5.3227   22.561   6.9177   52.234   3.9308   39.097   7.0339 13.13697 8.057710 
1 1 1   -1  -20   22 o   29.070   4.4548   11.790   3.2742   16.644   4.0332   2.4063   5.6072   34.580   4.5787   17.777   7.3698 16.80314 8.676305 
1 1 1   -1  -20   23 o   37.216   3.7542   18.936   3.5989   28.151   4.8549   7.6958   5.3621   45.230   4.1567   22.653   7.6425 22.57657 8.699797 
1 1 1   -1  -20   24 o   10.239   4.4765  -0.2353   2.2718   1.4376   2.9489  -2.6779   3.5633   13.384   5.4229   10.931   5.0962 2.452816 7.441748 
1 1 1   -1  -20   25 o   21.134   7.8661   6.6065   5.8060   6.6065   5.8060   0.0000   0.0000   21.134   7.8661  ?   ?  0.000000 7.866131 
1 1 1   -1  -19    1 o   79.986   3.5882   84.101   7.4951  117.411   10.207   45.116   11.042   94.403   4.1400   57.488   7.5363 36.91472 8.598570 
1 1 1   -1  -19    2 o   47.427   4.2786   29.877   5.2423   28.916   6.1505   32.431   10.023   46.473   5.1546   48.410   8.2224 -1.937164 9.704547 
1 1 1   -1  -19    3 o   58.566   3.8588   45.309   5.8688   48.257   7.1388   39.163   10.308   60.314   4.5661   53.524   7.5870 6.790138 8.854996 
1 1 1   -1  -19    4 o   63.599   5.6613   54.047   9.3046   39.112   16.198   61.402   11.367   51.942   12.156   67.581   6.5217 -15.63866 13.79534 
1 1 1   -1  -19    5 o   91.930   3.3731  110.964   8.0981  115.623   10.214  103.076   13.288   93.704   4.1739   87.943   5.8188 5.760612 7.160995 
1 1 1   -1  -19    6 o   79.178   4.2363   82.808   8.7278   82.808   8.7278   0.0000   0.0000   79.178   4.2363  ?   ?  0.000000 4.236266 
1 1 1   -1  -19    7 o  108.691   3.2825  155.081   9.3173  187.368   12.605  116.188   13.834  119.307   4.0455   93.417   5.6979 25.88954 6.987984 
1 1 1   -1  -19    8 o   75.944   3.3691   75.742   6.6818   80.941   8.3288   66.353   11.193   78.298   4.0874   70.361   6.1531 7.936501 7.387004 
1 1 1   -1  -19   11 o   47.982   3.9071   30.510   4.8533   36.550   5.7808   16.087   8.9335   52.479   4.2547   33.781   9.6476 18.69776 10.54407 
1 1 1   -1  -19   12 o  104.897   3.0733  144.477   8.4191  152.347   10.729  131.867   13.582  107.554   3.8198   99.558   5.2423 7.995277 6.486375 
1 1 1   -1  -19   13 o   17.377   5.9792   3.6961   3.2840   4.7006   3.6046  -1.2085   7.9652   19.087   6.2615   19.123   8.3710 -0.3592491E-01 10.45372 
1 1 1   -1  -19   14 o  132.939   3.1241  232.316   10.846  222.788   13.476  249.837   18.275  129.917   3.9720  137.098   5.1042 -7.181366 6.467587 
1 1 1   -1  -19   15 o   47.506   3.6325   29.939   4.4724   28.806   5.1142   33.622   9.2215   46.455   4.2631   49.231   7.4015 -2.776474 8.541398 
1 1 1   -1  -19   16 o  129.354   3.0880  220.364   10.432  221.173   13.330  219.087   16.756  129.242   3.9494  128.092   5.0090 1.149841 6.378731 
1 1 1   -1  -19   17 o   49.468   3.4743   32.508   4.4598   30.094   5.0430   41.174   9.5540   47.422   4.1128   54.465   6.8697 -7.043476 8.006761 
1 1 1   -1  -19   18 o   28.229   4.4069   10.877   3.1427   7.8572   3.3726   30.785   8.6601   23.655   5.5543   46.644   7.3530 -22.98908 9.215046 
1 1 1   -1  -19   19 o   38.313   3.8696   19.729   3.8187   25.169   4.4640   4.8859   7.3733   43.282   3.9944   22.095   8.6996 21.18672 9.572839 
1 1 1   -1  -19   20 o   45.784   3.4488   28.004   4.0933   32.225   4.9220   18.539   7.3712   48.989   3.8789   35.366   8.1485 13.62281 9.024671 
1 1 1   -1  -19   21 o   21.218   5.1840   6.3848   2.8481   6.2243   3.1940   7.0077   6.2920   20.897   5.6964   22.894   8.2425 -1.996464 10.01937 
1 1 1   -1  -19   22 o   24.504   7.9547   8.8464   5.8232   0.0000   0.0000   8.8464   5.8232  ?   ?    24.504   7.9547 0.000000 7.954670 
1 1 1   -1  -19   23 o   37.299   3.3507   18.764   3.2290   19.368   4.0147   17.657   5.4338   37.583   4.1601   34.897   6.1890 2.686291 7.457270 
1 1 1   -1  -19   24 o   22.505   4.7354   7.2132   2.6949   9.3482   3.3596   3.3598   4.5133   25.504   5.2200   17.517   6.8330 7.986814 8.598737 
1 1 1   -1  -19   25 o   37.001   3.4171   18.624   3.2647   27.402   4.6428   10.038   4.5915   44.613   4.0284   25.600   6.7657 19.01270 7.874181 
1 1 1   -1  -18    1 o  100.600   3.2432  132.722   8.5205  136.274   11.077  127.573   13.335  101.795   4.1667   98.158   5.2207 3.636230 6.679589 
1 1 1   -1  -18    2 o   19.594   6.2294   5.0060   3.5852   5.5209   4.0487   3.1358   7.7161   20.621   6.6266   21.836   8.7984 -1.214586 11.01476 
1 1 1   -1  -18    3 o   63.635   3.5460   53.304   5.8695   55.242   7.2291   49.556   10.055   64.664   4.3054   60.783   6.4321 3.881088 7.740033 
1 1 1   -1  -18    4 o   84.402   3.3281   93.426   7.3357   99.045   9.2373   83.831   12.071   86.809   4.0746   79.380   5.8642 7.428955 7.140841 
1 1 1   -1  -18    5 o   42.419   4.3136   23.906   4.7120   24.890   5.6120   21.555   8.6750   43.154   5.0768   39.322   8.6799 3.831390 10.05562 
1 1 1   -1  -18    8 o   52.872   3.5545   36.850   4.8794   35.628   5.7262   40.089   9.3238   51.875   4.2645   54.538   6.6864 -2.662674 7.930588 
1 1 1   -1  -18    9 o   30.520   5.0629   12.607   3.8939   15.527   4.4430   2.9383   8.0858   33.922   5.1796   22.081   8.9681 11.84113 10.35643 
1 1 1   -1  -18   10 o  120.689   3.0860  190.964   9.7266  209.079   13.035  168.205   14.610  126.120   3.9576  112.911   4.9549 13.20902 6.341396 
1 1 1   -1  -18   11 o   84.012   3.1576   92.570   6.9277  107.292   8.8178   68.829   11.198   90.366   3.7364   71.784   6.0290 18.58235 7.092919 
1 1 1   -1  -18   12 o   30.193   4.7840   12.317   3.6464   10.543   4.0436   20.042   8.4362   27.699   5.7769   37.791   8.7247 -10.09169 10.46388 
1 1 1   -1  -18   13 o   46.583   3.6856   28.700   4.4470   28.617   5.1371   28.951   8.8828   46.410   4.2870   45.849   7.6911 0.5613937 8.805181 
1 1 1   -1  -18   14 o  114.205   3.0771  171.154   9.1775  185.599   11.966  150.518   14.302  118.758   3.8583  106.628   5.1361 12.12986 6.423812 
1 1 1   -1  -18   15 f   43.277   3.7845   24.842   4.2341   26.584   4.8390   19.151   8.7460   44.703   4.1940   36.718   9.1531 7.984959 10.06822 
1 1 1   -1  -18   16 o  110.545   3.0150  160.501   8.7040  163.790   10.884  154.666   14.496  111.498   3.7380  107.920   5.1435 3.578606 6.358362 
1 1 1   -1  -18   17 o   19.671   5.6257   5.2994   3.0355   3.9693   3.3184   12.118   7.5132   17.770   6.0121   29.414   8.9676 -11.64388 10.79643 
1 1 1   -1  -18   18 o   44.691   3.5591   26.535   4.1195   24.656   4.7435   32.298   8.3091   42.901   4.2914   48.352   6.7656 -5.450665 8.011869 
1 1 1   -1  -18   19 o   74.884   2.9646   73.895   5.7975   76.371   7.0815   68.863   10.096   75.973   3.5692   71.328   5.4615 4.645126 6.524388 
1 1 1   -1  -18   20 o   13.080   5.0482   1.5604   2.4433   0.6523   2.6341   7.1555   6.5384   12.243   5.0614   23.600   8.4122 -11.35650 9.817486 
1 1 1   -1  -18   21 o   33.505   3.7267   15.108   3.2056   16.147   3.6845   11.871   6.5022   34.527   4.1708   28.450   8.2623 6.076294 9.255349 
1 1 1   -1  -18   22 o   31.791   3.6112   13.631   2.9449   15.273   3.4531   9.2531   5.6396   33.552   4.0211   25.241   7.7825 8.311062 8.759962 
1 1 1   -1  -18   23 o   44.455   3.0977   26.386   3.5738   31.448   4.5029   17.771   5.8743   48.375   3.5900   35.009   6.6687 13.36535 7.573552 
1 1 1   -1  -18   24 o   74.970   2.7590   74.589   5.4017   92.354   7.3868   54.171   7.9191   83.073   3.4049   62.669   4.8771 20.40340 5.948097 
1 1 1   -1  -18   25 o   33.340   3.4411   15.072   2.9530   16.817   3.6790   11.911   4.9514   34.975   4.1060   28.171   6.8063 6.803846 7.948863 
1 1 1   -1  -18   26 o   15.176   5.4506   2.9218   2.7499   2.9218   2.7499   0.0000   0.0000   15.176   5.4506  ?   ?  0.000000 5.450557 
1 1 1   -1  -17    1 o  106.717   3.1379  149.234   8.7452  144.115   11.221  157.154   13.958  104.740   4.1021  109.238   4.8928 -4.497162 6.384885 
1 1 1   -1  -17    2 o   34.668   4.6024   16.083   4.0639   13.279   4.6598   24.989   8.3056   31.194   5.9369   42.675   7.7375 -11.48054 9.752749 
1 1 1   -1  -17    5 o   98.541   3.5911  127.360   9.2415  122.408   10.241  149.077   21.445   96.546   4.0618  105.460   7.8428 -8.913429 8.832223 
1 1 1   -1  -17    6 o   20.745   5.7274   5.8561   3.2048   6.3044   3.6297   4.2706   6.8263   21.566   6.1462   21.848   8.4366 -0.2822475 10.43803 
1 1 1   -1  -17    7 o   63.035   3.2530   52.211   5.3367   53.732   6.5990   49.336   9.0729   63.851   3.9772   60.852   5.7786 2.999233 7.014956 
1 1 1   -1  -17    8 o  124.773   3.0387  203.943   9.9015  209.565   13.017  196.224   15.253  126.341   3.9453  122.098   4.7835 4.243301 6.200588 
1 1 1   -1  -17    9 o   51.615   3.4685   35.091   4.6482   41.784   5.7248   22.140   7.9630   56.281   3.9194   40.078   7.8890 16.20299 8.808945 
1 1 1   -1  -17   10 o   50.409   3.4869   33.483   4.5621   41.654   5.6298   17.858   7.7855   56.198   3.8594   35.826   8.4571 20.37215 9.296145 
1 1 1   -1  -17   11 o   45.461   3.5972   27.282   4.2358   28.328   4.9377   24.368   8.2420   46.251   4.1315   42.102   7.7828 4.149078 8.811399 
1 1 1   -1  -17   12 o   85.703   2.9670   96.231   6.6406  108.223   8.5714   78.227   10.502   90.813   3.6142   76.821   5.2668 13.99224 6.387624 
1 1 1   -1  -17   13 o   31.795   4.3717   13.546   3.5340   13.785   4.0035   12.701   7.5208   31.969   4.9557   30.398   8.9027 1.570841 10.18909 
1 1 1   -1  -17   14 o   43.714   3.6943   25.275   4.1780   29.936   4.9027   12.914   7.9843   47.554   3.9845   30.683   9.2201 16.87129 10.04420 
1 1 1   -1  -17   15 o   70.791   3.0514   65.724   5.6411   66.202   6.8662   64.731   9.8950   70.877   3.7225   69.710   5.4795 1.166695 6.624397 
1 1 1   -1  -17   16 o   87.343   2.9796  100.060   6.7963  116.075   8.8275   76.751   10.650   93.978   3.5968   75.927   5.4063 18.05149 6.493484 
1 1 1   -1  -17   17 o   67.532   3.0608   59.868   5.3980   64.199   6.5458   50.663   9.5431   69.770   3.6049   61.381   6.0312 8.388554 7.026433 
1 1 1   -1  -17   18 o  119.767   2.9206  188.333   9.1347  179.045   11.326  205.624   15.452  116.577   3.7201  124.583   4.7494 -8.005791 6.032902 
1 1 1   -1  -17   19 o   83.998   2.8713   92.720   6.2987   91.065   7.7077   96.046   10.928   83.106   3.5514   84.824   4.9548 -1.718697 6.096105 
1 1 1   -1  -17   20 o   68.931   2.8836   62.534   5.1909   56.640   6.1141   77.751   9.8240   65.365   3.5956   76.125   4.9689 -10.76009 6.133352 
1 1 1   -1  -17   21 o   12.988   4.8109   1.7891   2.1665   2.1008   2.3434  -0.0448   5.6847   13.756   5.0185   16.624   7.1759 -2.868046 8.756608 
1 1 1   -1  -17   22 o   30.743   3.6099   12.708   2.8431   13.508   3.2791   10.287   5.7061   31.588   4.0696   26.703   7.7357 4.885338 8.740891 
1 1 1   -1  -17   23 o   14.498   4.8516   2.7047   2.1607   3.1542   2.3897   0.6900   5.0588   15.503   5.0989   16.148   6.8652 -0.6453419 8.551592 
1 1 1   -1  -17   24 o   65.443   2.7296   56.671   4.6651   62.537   5.9803   47.554   7.4557   68.521   3.3420   58.919   4.8897 9.601997 5.922719 
1 1 1   -1  -17   25 o   42.548   2.9525   24.177   3.2603   29.718   4.2129   15.905   5.1480   47.006   3.4562   33.185   6.1672 13.82041 7.069597 
1 1 1   -1  -17   26 o   23.401   3.7943   7.5613   2.2394   9.5581   2.8031   4.0384   3.7232   26.214   4.2393   17.669   6.3427 8.544832 7.628948 
1 1 1   -1  -16    2 o   65.144   3.2367   55.588   5.5065   54.078   6.8811   58.276   9.1824   64.058   4.1353   66.311   5.3480 -2.252213 6.760311 
1 1 1   -1  -16    3 o   31.277   4.8755   13.164   3.8525   12.784   4.5566   14.115   7.2139   30.626   5.9113   31.974   8.4950 -1.348146 10.34932 
1 1 1   -1  -16    4 f   25.514   5.2406   8.8784   3.3749   7.4778   3.8681   13.345   6.9074   23.389   6.2236   31.115   8.3337 -7.726032 10.40110 
1 1 1   -1  -16    5 o   83.385   3.0681   91.044   6.6812   98.617   8.6727   79.987   10.479   86.717   3.8296   77.789   5.1879 8.927994 6.448266 
1 1 1   -1  -16    6 o  117.209   3.3425  179.983   10.231  165.660   14.530  194.070   14.409  112.225   4.9578  121.539   4.5397 -9.314156 6.722260 
1 1 1   -1  -16    7 o  171.267   3.2114  384.211   14.364  429.186   20.810  343.289   19.851  180.765   4.4083  161.602   4.7036 19.16367 6.446470 
1 1 1   -1  -16    8 o   65.383   3.0828   55.985   5.2638   63.284   6.7768   44.884   8.3576   69.365   3.7550   58.090   5.5777 11.27476 6.723878 
1 1 1   -1  -16    9 o   76.098   2.9335   75.821   5.8299   73.395   7.2312   80.326   9.8538   74.811   3.7013   77.995   4.8619 -3.183922 6.110459 
1 1 1   -1  -16   10 o   60.410   3.0904   47.922   4.8591   53.888   6.0200   36.769   8.2313   64.006   3.6163   52.406   6.1302 11.59997 7.117342 
1 1 1   -1  -16   11 f   32.369   4.3435   14.007   3.5790   19.458   4.2137  -0.1085   6.7811   38.251   4.2922   18.469   7.9025 19.78217 8.992889 
1 1 1   -1  -16   12 o   87.746   2.8417  100.810   6.5119   90.294   7.8725  123.596   11.588   82.972   3.6332   96.948   4.5769 -13.97584 5.843656 
1 1 1   -1  -16   13 o   45.054   3.4362   26.767   4.0125   26.190   4.6890   28.345   7.7545   44.472   4.0830   45.778   6.6834 -1.305592 7.831905 
1 1 1   -1  -16   14 o   26.497   4.7411   9.5163   3.1603   7.1361   3.5682   18.177   6.8067   22.813   5.9334   36.317   7.4273 -13.50453 9.506324 
1 1 1   -1  -16   15 o   49.155   3.2478   31.816   4.1457   28.196   4.7851   42.709   8.3014   46.155   4.0097   56.561   5.6976 -10.40665 6.967077 
1 1 1   -1  -16   16 o   16.865   5.4737   3.6430   2.7573   2.8340   2.9993   8.0593   7.0076   15.877   5.6934   25.435   8.7353 -9.557289 10.42690 
1 1 1   -1  -16   17 o   22.327   5.1213   6.8475   2.9226   4.9948   3.2009   16.132   7.1657   19.330   5.8444   33.968   8.1764 -14.63774 10.05041 
1 1 1   -1  -16   18 o   76.037   2.8854   75.818   5.7296   77.227   6.9897   72.932   10.003   76.664   3.4912   74.045   5.2063 2.618919 6.268525 
1 1 1   -1  -16   19 o   31.517   3.9068   13.282   3.1467   12.889   3.5494   14.723   6.8011   30.916   4.5306   32.345   8.0762 -1.428473 9.260222 
1 1 1   -1  -16   20 o   23.492   4.3381   7.5257   2.5634   5.6441   2.8301   16.121   6.0486   20.223   5.2960   33.962   7.0505 -13.73887 8.818033 
1 1 1   -1  -16   21 o   68.151   2.7407   61.052   4.8778   64.266   6.0691   55.188   8.1978   69.812   3.3289   64.144   4.9316 5.667549 5.949955 
1 1 1   -1  -16   22 o   50.443   2.7064   33.576   3.5522   34.003   4.1841   32.474   6.7217   50.664   3.1785   48.870   5.3544 1.793854 6.226732 
1 1 1   -1  -16   23 o   44.261   3.5548   26.137   4.0743   29.727   5.5233   21.853   6.0345   46.910   4.5664   39.648   6.0170 7.262104 7.553540 
1 1 1   -1  -16   24 o   70.119   2.9789   65.036   5.4548   71.455   7.6425   58.369   7.7882   73.009   4.0238   65.717   4.5664 7.292458 6.086311 
1 1 1   -1  -16   27 o   23.160   3.6058   7.3740   2.1100   6.4748   2.2293   15.103   6.5359   21.515   4.1176   31.155   7.9936 -9.639851 8.991803 
1 1 1   -1  -15    1 o  146.824   3.1413  282.206   12.045  343.293   18.459  236.913   15.895  161.744   4.3701  134.342   4.5305 27.40250 6.294723 
1 1 1   -1  -15    2 o   93.065   2.9915  113.351   7.2705  132.925   10.123   92.499   10.448  100.707   3.8493   83.787   4.7949 16.91914 6.148827 
1 1 1   -1  -15    3 o   69.431   3.1237   63.100   5.6640   66.913   7.3398   57.487   8.9055   71.337   3.9553   65.926   5.2152 5.411522 6.545376 
1 1 1   -1  -15    4 f   59.407   3.3702   46.361   5.2071   57.926   6.7669   29.571   8.1535   66.363   3.9220   46.835   6.8705 19.52818 7.911104 
1 1 1   -1  -15    5 o  123.588   2.9286  199.869   9.4521  199.217   12.581  200.715   14.323  123.283   3.9075  123.678   4.4345 -0.3951874 5.910455 
1 1 1   -1  -15    6 o   51.844   4.1627   35.475   5.5885   35.475   5.5885   0.0000   0.0000   51.844   4.1627  ?   ?  0.000000 4.162737 
1 1 1   -1  -15    7 o  132.667   2.8982  230.317   10.041  234.469   13.530  225.227   14.981  133.744   3.8738  131.011   4.3787 2.732315 5.846339 
1 1 1   -1  -15    8 o   82.191   2.8124   88.391   6.0366   87.683   7.7232   89.503   9.6779   81.806   3.6151   82.451   4.5117 -0.6447983 5.781389 
1 1 1   -1  -15    9 o  158.536   3.0218  328.994   12.511  339.097   17.084  317.309   18.373  160.792   4.0684  155.459   4.5256 5.333130 6.085466 
1 1 1   -1  -15   10 o   42.044   3.4966   23.319   3.8045   23.036   4.5120   24.016   7.0763   41.691   4.2014   42.134   6.6517 -0.4427643 7.867474 
1 1 1   -1  -15   11 o  221.566   3.4997  643.312   20.250  630.729   27.181  659.008   30.358  219.060   4.7512  223.774   5.1948 -4.713852 7.039855 
1 1 1   -1  -15   12 o   94.901   3.5077  118.038   8.6934  118.038   8.6934   0.0000   0.0000   94.901   3.5077  ?   ?  0.000000 3.507697 
1 1 1   -1  -15   13 o  105.461   2.8072  145.587   7.7314  165.401   10.450  121.629   11.491  112.323   3.5626   96.196   4.5742 16.12699 5.797912 
1 1 1   -1  -15   14 o   53.666   3.0097   37.836   4.2011   35.069   5.0439   44.103   7.5912   51.568   3.7715   57.654   5.0942 -6.085850 6.338377 
1 1 1   -1  -15   15 o  114.591   2.7840  171.913   8.3313  175.011   10.826  167.413   13.047  115.519   3.5885  112.855   4.4270 2.663757 5.698721 
1 1 1   -1  -15   16 o  122.951   4.4499  198.791   14.288   0.0000   0.0000  198.791   14.288  ?   ?   122.951   4.4499 0.000000 4.449910 
1 1 1   -1  -15   17 o   13.520   5.0777   1.7840   2.4300   1.8832   2.6456   1.2481   6.1468   14.015   5.2909   18.559   7.7069 -4.543713 9.348284 
1 1 1   -1  -15   18 o   48.232   3.8191   30.759   4.7712   32.832   6.3040   27.978   7.3001   49.643   4.9276   45.481   6.3167 4.162224 8.011366 
1 1 1   -1  -15   19 o   91.214   2.9224  109.087   6.9613  122.511   9.9577   96.254   9.7357   96.500   3.9513   85.354   4.3824 11.14619 5.900703 
1 1 1   -1  -15   20 o   70.681   3.0167   65.566   5.5684   70.820   7.6486   59.640   8.1226   73.208   4.0160   67.018   4.6702 6.190155 6.159481 
1 1 1   -1  -15   21 o   23.807   6.2115   7.8707   3.9025   4.4267   4.4876   18.554   7.9039   19.463   6.9659   36.140   8.5145 -16.67720 11.00091 
1 1 1   -1  -15   24 o   16.063   5.4422   3.2835   2.7191   4.2211   3.4928   1.8410   4.3323   18.120   6.1679   16.261   6.5785 1.858612 9.017718 
1 1 1   -1  -15   25 o   40.705   5.0564   22.754   5.2592   0.0000   0.0000   22.754   5.2592  ?   ?    40.705   5.0564 0.000000 5.056396 
1 1 1   -1  -15   26 o   67.677   3.7821   61.518   6.6577   0.0000   0.0000   61.518   6.6577  ?   ?    67.677   3.7821 0.000000 3.782073 
1 1 1   -1  -15   27 o   33.429   4.4501   15.435   3.7884   0.0000   0.0000   15.435   3.7884  ?   ?    33.429   4.4501 0.000000 4.450074 
1 1 1   -1  -14    1 o  160.057   3.1033  335.135   12.971  332.472   17.736  338.198   19.020  159.290   4.2636  160.618   4.5344 -1.329025 6.224088 
1 1 1   -1  -14    2 o  159.461   3.0961  332.620   12.893  335.664   17.767  329.233   18.739  160.063   4.2503  158.486   4.5276 1.576370 6.210024 
1 1 1   -1  -14    3 o  184.294   3.2477  444.348   15.631  484.524   22.875  409.156   21.409  192.265   4.5557  176.668   4.6402 15.59763 6.502805 
1 1 1   -1  -14    4 o  101.969   2.8362  135.969   7.5526  129.903   9.7377  145.129   11.965   99.614   3.7432  105.243   4.3534 -5.628769 5.741410 
1 1 1   -1  -14    5 o   58.182   3.1182   44.408   4.7206   44.588   5.9048   44.090   7.8579   58.222   3.9061   57.722   5.2710 0.5004120 6.560570 
1 1 1   -1  -14    6 o  115.083   3.7348  173.403   11.225  173.403   11.225   0.0000   0.0000  115.083   3.7348  ?   ?  0.000000 3.734804 
1 1 1   -1  -14    7 o   97.431   3.1931  124.209   8.1245  134.267   12.392  116.625   10.760  101.178   4.6898   94.325   4.3680 6.853424 6.408893 
1 1 1   -1  -14    8 o  190.478   3.2775  474.844   16.303  563.785   25.307  411.744   21.316  207.306   4.6745  177.173   4.6070 30.13303 6.563184 
1 1 1   -1  -14    9 o  158.117   2.9654  327.104   12.245  330.696   16.683  322.909   18.029  158.850   4.0216  156.912   4.3996 1.937927 5.960660 
1 1 1   -1  -14   10 o  111.705   2.7737  163.234   8.0915  180.425   11.118  143.873   11.799  117.362   3.6274  104.734   4.3138 12.62859 5.636194 
1 1 1   -1  -14   11 o   68.968   2.8131   62.234   5.0667   67.007   6.4621   54.616   8.1630   71.528   3.4594   64.297   4.8983 7.231308 5.996739 
1 1 1   -1  -14   12 o  139.149   2.8316  253.361   10.290  240.049   13.146  274.414   16.532  135.341   3.7195  144.604   4.3778 -9.262787 5.744586 
1 1 1   -1  -14   13 o   14.160   5.1707   2.1299   2.4885   1.9634   2.7845   2.7907   5.5468   14.372   5.4275   19.141   7.5428 -4.769898 9.292490 
1 1 1   -1  -14   14 o  131.445   2.7740  226.120   9.5224  227.733   12.571  223.948   14.586  131.803   3.6522  130.609   4.2762 1.194794 5.623593 
1 1 1   -1  -14   15 o   61.453   3.1841   49.598   5.0924   55.637   6.8873   42.315   7.5638   64.982   4.0791   56.460   5.1879 8.522243 6.599529 
1 1 1   -1  -14   16 o  109.414   2.8765  156.738   8.2191  156.710   11.148  156.771   12.166  109.282   3.9062  109.252   4.2640 0.3003693E-01 5.782769 
1 1 1   -1  -14   17 o  112.630   2.8521  166.103   8.3891  167.186   11.434  164.840   12.346  112.864   3.8793  112.016   4.2205 0.8473663 5.732497 
1 1 1   -1  -14   21 f   52.037   3.1701   35.683   4.2875   37.594   5.7782   33.341   6.3958   53.241   4.1896   49.957   4.9682 3.283901 6.498892 
1 1 1   -1  -14   22 o   31.043   4.0937   12.937   3.2379   15.005   4.2384   10.039   5.0177   33.262   5.0369   26.799   7.0680 6.462948 8.679159 
1 1 1   -1  -14   23 o   55.492   3.0147   40.644   4.3526   37.887   5.8251   44.130   6.5492   53.295   4.2197   57.494   4.3952 -4.198620 6.092955 
1 1 1   -1  -14   24 o   63.082   2.8283   52.400   4.6594   50.297   6.3748   54.812   6.8273   61.424   3.9958   64.099   4.1000 -2.674976 5.725072 
1 1 1   -1  -14   25 o   34.025   3.3928   15.482   2.9746   15.703   4.0576   15.224   4.3736   33.912   4.7086   33.223   5.2125 0.6894760 7.024323 
1 1 1   -1  -14   26 o   30.854   3.4795   12.815   2.7547   13.163   3.5827   12.312   4.3085   30.953   4.5696   29.498   5.7997 1.455055 7.383590 
1 1 1   -1  -14   27 o   11.634   4.4117   1.3580   1.8446   0.8382   2.4068   2.0979   2.8716   11.930   4.8744   14.351   5.4896 -2.421388 7.341340 
1 1 1   -1  -14   28 o   8.4578   3.8693  -1.1995   1.9175  -0.7690   2.0635  -3.9228   5.1897   9.2671   4.1473   13.159   6.1399 -3.891736 7.409324 
1 1 1   -1  -13    1 o  218.532   3.4994  624.572   19.971  648.917   28.568  601.304   27.930  222.578   4.9148  214.247   4.9918 8.331635 7.005243 
1 1 1   -1  -13    2 o  181.789   3.2049  432.076   15.215  444.774   21.436  419.182   21.600  184.330   4.4530  178.931   4.6225 5.398956 6.418448 
1 1 1   -1  -13    3 o  222.224   3.5039  645.814   20.335  694.983   29.995  603.998   27.662  230.349   4.9862  214.749   4.9323 15.59987 7.013570 
1 1 1   -1  -13    4 o  225.173   3.5094  663.078   20.637  653.363   28.207  674.268   30.272  223.363   4.8356  226.870   5.1094 -3.506790 7.034868 
1 1 1   -1  -13    5 o  150.282   2.9469  295.231   11.566  288.761   15.408  303.581   17.504  148.559   3.9715  152.288   4.4013 -3.729477 5.928290 
1 1 1   -1  -13    6 o  265.627   3.8750  923.185   26.880  921.850   37.285  924.630   38.790  265.186   5.3837  265.545   5.5935 -0.3584900 7.763479 
1 1 1   -1  -13    7 o  185.944   4.3347  452.687   21.049  452.687   21.049   0.0000   0.0000  185.944   4.3347  ?   ?  0.000000 4.334748 
1 1 1   -1  -13    8 o  160.839   3.0095  338.268   12.641  380.384   18.535  301.643   17.285  170.449   4.1640  151.766   4.3611 18.68323 6.029734 
1 1 1   -1  -13    9 o  100.329   2.7066  131.600   7.0915  138.707   9.5498  122.865   10.588  102.955   3.5518   96.858   4.1859 6.098022 5.489751 
1 1 1   -1  -13   10 o  262.428   3.8398  901.782   26.316  1010.64   40.535  822.479   34.598  277.381   5.5958  250.309   5.2928 27.07169 7.702371 
1 1 1   -1  -13   11 o   67.211   2.7229   59.077   4.7794   64.327   6.1341   50.967   7.6245   70.106   3.3504   62.152   4.7331 7.953846 5.798905 
1 1 1   -1  -13   12 o  104.489   2.6055  142.784   7.1096  139.065   9.1841  148.346   11.231  103.061   3.4123  106.387   4.0424 -3.326004 5.290040 
1 1 1   -1  -13   13 o  102.322   2.3752  136.900   6.3468  143.298   7.8874  125.146   10.690  104.651   2.8860   97.688   4.1903 6.963333 5.087967 
1 1 1   -1  -13   14 o  191.940   6.4198  486.211   32.180  486.211   32.180   0.0000   0.0000  191.940   6.4198  ?   ?  0.000000 6.419776 
1 1 1   -1  -13   18 o   97.805   2.6747  125.204   6.8318  129.238   9.4663  120.820   9.8694   99.267   3.6516   95.945   3.9389 3.321983 5.371142 
1 1 1   -1  -13   19 o   94.462   2.6929  116.821   6.6430  115.652   9.0764  118.170   9.7488   93.878   3.7022   94.864   3.9351 -0.9860458 5.402859 
1 1 1   -1  -13   20 o   54.092   3.0257   38.469   4.2570   34.453   5.6220   43.867   6.5174   51.001   4.2600   57.572   4.3673 -6.571011 6.100922 
1 1 1   -1  -13   21 o  196.643   3.2415  507.385   16.647  513.267   23.523  501.485   23.561  197.309   4.5651  195.006   4.6264 2.303009 6.499562 
1 1 1   -1  -13   22 o   62.300   2.8680   50.912   4.6661   56.751   6.6097   45.110   6.5881   65.541   3.8789   58.313   4.3577 7.228371 5.833972 
1 1 1   -1  -13   23 o   30.054   4.0398   12.134   3.0904   14.338   4.1224   9.3067   4.6694   32.493   5.0199   25.819   6.8225 6.673882 8.470299 
1 1 1   -1  -13   24 o   46.146   2.9100   28.128   3.4889   31.006   4.8253   24.974   5.0504   48.256   3.8613   43.103   4.5557 5.152988 5.971924 
1 1 1   -1  -13   25 o   53.665   2.7132   38.004   3.7902   37.582   5.1871   38.487   5.5518   53.109   3.7643   53.683   3.9886 -0.5734329 5.484390 
1 1 1   -1  -13   26 o   30.768   3.2283   12.664   2.5554   11.740   3.3704   13.913   3.9191   29.266   4.5582   31.814   4.8722 -2.548536 6.672028 
1 1 1   -1  -13   27 o   29.139   3.1516   11.393   2.3600   11.392   3.1296   11.394   3.5934   28.817   4.2893   28.589   4.9948 0.2280560 6.583751 
1 1 1   -1  -13   28 o   45.887   3.7235   28.418   4.4236   0.0000   0.0000   28.418   4.4236  ?   ?    45.887   3.7235 0.000000 3.723537 
1 1 1   -1  -12    1 o   88.356   2.9093  102.012   6.7131  116.682   9.2998   86.050   9.7004   94.474   3.7694   80.976   4.6061 13.49743 5.951866 
1 1 1   -1  -12    2 o  199.140   3.3196  518.289   17.264  555.667   25.359  486.003   23.569  206.101   4.7115  192.751   4.6822 13.34975 6.642423 
1 1 1   -1  -12    3 o   77.360   2.9664   78.199   5.9930   83.188   8.1064   72.186   8.8998   79.768   3.8914   74.145   4.6192 5.623062 6.039852 
1 1 1   -1  -12    4 o  226.467   4.8553  670.984   28.715  670.984   28.715   0.0000   0.0000  226.467   4.8553  ?   ?  0.000000 4.855253 
1 1 1   -1  -12    5 o  191.368   3.1891  478.603   15.938  485.893   22.254  470.926   22.837  192.743   4.4211  189.738   4.6088 3.005295 6.386456 
1 1 1   -1  -12    6 o  138.363   2.8513  250.163   10.303  268.761   14.494  231.169   14.648  143.370   3.8711  132.949   4.2188 10.42101 5.725750 
1 1 1   -1  -12    7 o  222.816   3.4446  649.026   20.044  691.993   29.298  611.220   27.482  229.940   4.8789  216.105   4.8695 13.83519 6.893170 
1 1 1   -1  -12    8 o  204.801   3.7743  548.529   20.187  574.507   34.629  535.158   24.845  209.301   6.3355  202.203   4.7049 7.098236 7.891386 
1 1 1   -1  -12    9 o  170.911   2.9917  381.841   13.353  401.860   18.869  361.757   18.899  175.248   4.1229  166.255   4.3528 8.993866 5.995428 
1 1 1   -1  -12   10 o  345.667   4.6442  1564.89   41.924  1662.02   62.484  1485.36   56.541  355.647   6.7275  336.303   6.4378 19.34393 9.311511 
1 1 1   -1  -12   13 o   58.328   3.0391   44.630   4.6132   50.130   6.3112   38.321   6.7600   61.736   3.9350   53.823   4.8618 7.912750 6.254721 
1 1 1   -1  -12   14 o  137.997   2.7938  249.112   10.068  249.183   13.843  249.033   14.671  137.904   3.8437  137.833   4.0757 0.7127380E-01 5.602308 
1 1 1   -1  -12   15 o  173.437   3.0150  393.670   13.656  400.151   19.142  386.952   19.487  174.674   4.1963  171.742   4.3449 2.931976 6.040484 
1 1 1   -1  -12   16 f   80.391   2.5750   84.541   5.4060   83.651   7.4034   85.557   7.9124   79.903   3.5479   80.791   3.7501 -0.8888245 5.162493 
1 1 1   -1  -12   17 o  175.308   3.0096  402.352   13.779  427.487   20.128  380.186   18.902  180.461   4.2710  170.188   4.2528 10.27271 6.027263 
1 1 1   -1  -12   18 o  181.815   3.0744  432.899   14.598  463.031   21.519  407.211   19.868  187.753   4.3887  176.088   4.3205 11.66449 6.158534 
1 1 1   -1  -12   19 o   22.608   4.8127   6.9775   2.7543   5.8106   3.5944   8.6373   4.2868   20.817   6.1707   25.081   6.4937 -4.263981 8.957980 
1 1 1   -1  -12   20 o   43.794   3.0577   25.250   3.4751   20.975   4.5049   31.533   5.4612   39.698   4.4204   48.787   4.3314 -9.089458 6.188763 
1 1 1   -1  -12   21 o   78.084   2.6033   79.841   5.3085   70.720   7.0798   91.554   8.0232   73.289   3.7111   83.498   3.6794 -10.20853 5.225957 
1 1 1   -1  -12   22 o   78.134   2.5953   79.973   5.2957   81.037   7.4537   78.888   7.5253   78.531   3.6344   77.471   3.7195 1.059959 5.200379 
1 1 1   -1  -12   23 o  166.851   2.9244  365.316   12.743  365.785   17.993  364.844   18.049  166.548   4.1369  166.326   4.1552 0.2215424 5.863440 
1 1 1   -1  -12   24 o   43.214   2.8962   24.647   3.2496   23.025   4.4465   26.506   4.7608   41.523   4.1563   44.584   4.1360 -3.061256 5.863583 
1 1 1   -1  -12   25 o   25.318   3.7550   8.6596   2.4075   5.5030   3.1765   12.920   3.6904   19.975   5.7675   30.790   4.7418 -10.81426 7.466486 
1 1 1   -1  -12   26 o   43.698   2.6746   25.233   3.0375   22.336   4.1410   28.607   4.4692   40.814   3.9338   46.290   3.7286 -5.476421 5.420071 
1 1 1   -1  -12   27 o   72.556   2.3900   69.309   4.5286   67.525   6.2782   71.245   6.5385   71.327   3.3704   73.248   3.4181 -1.921455 4.800346 
1 1 1   -1  -12   28 o   22.697   3.4417   7.0137   1.9760   5.4512   2.5198   9.5096   3.1847   19.637   4.9228   26.069   4.8566 -6.431139 6.915210 
1 1 1   -1  -11    1 o   88.943   2.9088  103.352   6.7565  123.802   9.7310   84.316   9.3884   97.327   3.8285   80.180   4.5019 17.14706 5.909708 
1 1 1   -1  -11    2 o  422.012   5.4860  2329.79   60.461  2362.27   86.575  2298.88   84.474  424.542   7.8087  418.823   7.7232 5.718475 10.98284 
1 1 1   -1  -11    3 o  228.655   3.4954  683.205   20.873  642.846   27.540  737.675   31.994  221.728   4.7561  237.491   5.1586 -15.76271 7.016563 
1 1 1   -1  -11    4 o  178.882   3.0747  418.070   14.363  434.745   20.420  401.741   20.207  182.363   4.2877  175.299   4.4141 7.064697 6.153699 
1 1 1   -1  -11    5 o   56.372   3.0995   41.646   4.5455   47.179   5.7891   32.750   7.3400   59.968   3.7149   49.697   5.7624 10.27082 6.856046 
1 1 1   -1  -11    6 o   44.802   3.4072   26.381   3.9567   29.289   4.9491   21.230   6.5866   47.162   4.0578   39.744   6.5760 7.417995 7.727165 
1 1 1   -1  -11    7 o  391.900   5.9148  2010.38   60.536  2005.29   73.553  2021.05  106.575  391.174   7.2001  391.935   10.412 -0.7607727 12.65925 
1 1 1   -1  -11   10 o  153.211   2.8019  306.752   11.211  312.423   15.346  300.262   16.417  154.570   3.8018  151.511   4.1490 3.059036 5.627404 
1 1 1   -1  -11   11 o   96.412   2.6652  121.477   6.7105  120.826   9.0284  122.281   10.031   96.120   3.5967   96.681   3.9728 -0.5608444 5.359070 
1 1 1   -1  -11   12 o  280.504   3.9424  1029.67   28.880  1019.53   40.031  1040.67   41.704  278.832   5.4974  281.668   5.6696 -2.836823 7.897168 
1 1 1   -1  -11   13 o  147.807   2.7929  285.645   10.781  282.722   14.777  288.970   15.763  146.963   3.8502  148.557   4.0631 -1.594009 5.597545 
1 1 1   -1  -11   14 o  234.913   3.4851  722.307   21.380  741.053   30.653  704.545   29.837  237.655   4.9389  231.729   4.9304 5.926117 6.978596 
1 1 1   -1  -11   15 o   93.790   2.5100  115.025   6.1478  114.394   8.4447  115.737   8.9673   93.472   3.4594   94.005   3.6527 -0.5324936 5.030930 
1 1 1   -1  -11   16 o  143.428   2.7442  269.110   10.279  279.496   14.691  259.152   14.386  146.039   3.8521  140.615   3.9175 5.424149 5.494190 
1 1 1   -1  -11   17 o  141.545   2.7106  262.124   10.020  264.782   14.046  259.370   14.298  142.128   3.7842  140.652   3.8925 1.475616 5.428788 
1 1 1   -1  -11   19 o   68.496   2.5336   61.383   4.5321   62.425   6.3922   60.330   6.4265   68.918   3.5638   67.737   3.6463 1.180351 5.098681 
1 1 1   -1  -11   20 o  110.760   2.5327  160.527   7.3260  171.797   10.634  150.345   10.107  114.465   3.5573  107.073   3.6146 7.391899 5.071494 
1 1 1   -1  -11   21 o   64.896   2.5193   55.122   4.2697   53.087   5.9828   57.234   6.0953   63.505   3.6225   65.956   3.5518 -2.451828 5.073221 
1 1 1   -1  -11   22 o   19.144   4.5959   5.0213   2.2686   7.0368   3.1053   2.7142   3.3223   22.629   5.3406   16.126   5.9606 6.503231 8.003208 
1 1 1   -1  -11   23 o   98.153   3.4717  126.571   8.8990   0.0000   0.0000  126.571   8.8990  ?   ?    98.153   3.4717 0.000000 3.471715 
1 1 1   -1  -11   24 o   79.026   2.4177   81.849   4.9895   84.545   7.2414   79.412   6.8846   80.162   3.4591   77.702   3.3928 2.460854 4.845201 
1 1 1   -1  -11   25 o   76.778   2.3843   77.345   4.7808   81.654   6.9714   73.518   6.5686   78.694   3.3922   74.676   3.3682 4.018204 4.780376 
1 1 1   -1  -11   26 o   33.224   4.2056   14.902   3.5673   0.0000   0.0000   14.902   3.5673  ?   ?    33.224   4.2056 0.000000 4.205640 
1 1 1   -1  -11   27 o   77.415   2.3237   78.801   4.6978   84.159   6.7412   73.741   6.5503   79.745   3.2370   74.607   3.3619 5.138008 4.667002 
1 1 1   -1  -11   28 o   36.492   2.5362   17.652   2.4020   13.117   3.1386   24.064   3.7316   31.070   3.9581   42.403   3.3984 -11.33327 5.216828 
1 1 1   -1  -11   29 o   45.177   3.5588   27.472   4.1648   0.0000   0.0000   27.472   4.1648  ?   ?    45.177   3.5588 0.000000 3.558831 
1 1 1   -1  -10    1 o  135.133   2.7839  238.542   9.8245  269.637   14.561  212.557   13.311  143.644   3.8816  127.533   3.9966 16.11018 5.571308 
1 1 1   -1  -10    2 o  326.479   4.4245  1393.21   37.724  1456.43   55.675  1339.55   51.294  333.620   6.3902  319.980   6.1383 13.64023 8.860730 
1 1 1   -1  -10    3 o  274.791   3.8751  986.748   27.808  1003.99   39.804  970.307   38.866  277.072   5.5010  272.387   5.4637 4.684998 7.753298 
1 1 1   -1  -10    4 o  234.932   4.8869  721.589   29.982  721.589   29.982   0.0000   0.0000  234.932   4.8869  ?   ?  0.000000 4.886864 
1 1 1   -1  -10    7 o  142.195   3.6953  264.223   13.722  264.223   13.722   0.0000   0.0000  142.195   3.6953  ?   ?  0.000000 3.695286 
1 1 1   -1  -10    8 o  302.346   4.1296  1194.86   32.606  1221.65   46.697  1169.36   45.550  305.559   5.8519  298.950   5.8344 6.608887 8.263435 
1 1 1   -1  -10    9 o  241.673   4.0876  763.477   25.798  654.024   36.991  867.130   35.998  223.508   6.3373  257.456   5.3540 -33.94725 8.296185 
1 1 1   -1  -10   10 o  216.288   4.7457  611.856   26.806   0.0000   0.0000  611.856   26.806  ?   ?   216.288   4.7457 0.000000 4.745746 
1 1 1   -1  -10   11 o  169.506   4.2012  375.749   18.597   0.0000   0.0000  375.749   18.597  ?   ?   169.506   4.2012 0.000000 4.201174 
1 1 1   -1  -10   12 o  121.705   2.6079  193.552   8.2888  191.709   11.315  195.687   12.176  121.086   3.5783  122.324   3.8116 -1.238686 5.228040 
1 1 1   -1  -10   13 o  300.202   4.1137  1179.38   32.251  1219.47   46.953  1143.57   44.375  304.906   5.8967  295.296   5.7543 9.609283 8.239077 
1 1 1   -1  -10   15 o  200.327   3.1241  525.006   16.344  521.573   22.835  528.611   23.403  199.490   4.3832  200.817   4.4625 -1.327835 6.255107 
1 1 1   -1  -10   16 o   88.196   2.4231  101.703   5.5810   94.841   7.5470  109.985   8.2907   85.115   3.3953   91.654   3.4637 -6.538963 4.850286 
1 1 1   -1  -10   17 o   45.697   2.6385   27.404   3.1354   28.787   4.3533   25.913   4.5195   46.743   3.5938   44.290   3.9489 2.453045 5.339379 
1 1 1   -1  -10   18 o  106.171   2.4458  147.426   6.7815  136.857   9.1974  160.018   10.039  102.212   3.4456  110.520   3.4781 -8.307945 4.895830 
1 1 1   -1  -10   19 o   92.569   2.3922  112.078   5.7830  117.141   8.3231  107.354   8.0411   94.559   3.3705   90.520   3.4015 4.039139 4.788561 
1 1 1   -1  -10   20 o   19.010   4.2143   4.9305   2.0373   5.6972   2.7844   4.0471   2.9888   20.414   5.2065   17.737   5.6929 2.677082 7.714743 
1 1 1   -1  -10   21 o   61.843   2.4087   50.037   3.8902   50.423   5.6078   49.680   5.4012   61.917   3.4822   61.472   3.3775 0.4458885 4.851048 
1 1 1   -1  -10   22 o   71.634   2.3676   67.152   4.4292   68.832   6.3758   65.586   6.1575   72.443   3.3701   70.717   3.3341 1.725670 4.740714 
1 1 1   -1  -10   23 o  105.723   2.4081  146.335   6.6488  154.094   9.7345  139.549   9.1029  108.342   3.4405  103.112   3.3805 5.230263 4.823337 
1 1 1   -1  -10   24 o   60.204   2.3945   47.478   3.7647   51.311   5.5519   44.215   5.1221   62.392   3.4204   57.907   3.4020 4.485615 4.824208 
1 1 1   -1  -10   25 o   65.149   3.3227   56.013   5.6344   0.0000   0.0000   56.013   5.6344  ?   ?    65.149   3.3227 0.000000 3.322657 
1 1 1   -1  -10   26 o   98.400   2.3855  127.117   6.1302  130.797   8.8649  123.745   8.4863   99.534   3.4104   96.830   3.3560 2.703720 4.784713 
1 1 1   -1  -10   27 o   59.272   3.4160   46.648   5.2653   0.0000   0.0000   46.648   5.2653  ?   ?    59.272   3.4160 0.000000 3.416038 
1 1 1   -1  -10   28 o   69.594   2.3188   63.747   4.2143   62.307   5.7982   65.360   6.1361   68.546   3.2390   70.169   3.3485 -1.622292 4.658750 
1 1 1   -1  -10   29 o   14.416   4.1871   2.8627   1.6697   2.4609   2.0817   3.5875   2.7960   13.922   4.7616   16.470   5.5189 -2.547815 7.289102 
1 1 1   -1   -9    1 o  467.627   5.9496  2860.50   72.658  2913.50  104.971  2811.75  100.672  471.496   8.5250  463.229   8.3218 8.266388 11.91340 
1 1 1   -1   -9    4 o  137.761   2.6225  247.892   9.4348  249.591   13.185  246.109   13.506  138.210   3.6530  137.240   3.7684 0.9702606 5.248390 
1 1 1   -1   -9    5 o  153.746   2.7288  308.765   10.956  285.732   14.447  339.942   16.809  147.877   3.7411  161.288   3.9906 -13.41129 5.469938 
1 1 1   -1   -9    6 o  109.341   2.4499  156.155   6.9956  162.517   9.7979  149.539   9.9914  111.532   3.3639  106.982   3.5762 4.549751 4.909677 
1 1 1   -1   -9    7 o  163.104   2.7701  347.504   11.799  349.341   16.419  345.542   16.968  163.506   3.8452  162.610   3.9957 0.8961334 5.545319 
1 1 1   -1   -9    8 o  174.048   2.8486  395.718   12.948  406.566   18.326  384.904   18.296  176.382   3.9785  171.615   4.0823 4.766968 5.700310 
1 1 1   -1   -9    9 o   40.910   3.1770   21.997   3.3676   19.191   4.3136   26.378   5.3887   38.060   4.4223   44.674   4.6888 -6.613720 6.445266 
1 1 1   -1   -9   11 f  141.539   2.6784  261.715   9.9002  261.182   13.710  262.296   14.312  141.363   3.7136  141.658   3.8686 -0.2955322 5.362552 
1 1 1   -1   -9   12 o  172.412   2.8778  388.407   12.957  435.326   19.731  352.832   17.181  182.463   4.1409  164.275   4.0049 18.18820 5.760722 
1 1 1   -1   -9   14 o  195.166   3.0429  497.957   15.509  520.716   22.667  477.924   21.267  199.452   4.3518  191.090   4.2615 8.361435 6.090881 
1 1 1   -1   -9   15 o   58.165   2.4035   44.217   3.6509   44.327   5.0772   44.100   5.2536   58.115   3.3597   57.953   3.4875 0.1611977 4.842558 
1 1 1   -1   -9   16 o  162.837   2.7534  346.751   11.709  336.413   16.122  358.291   17.033  160.276   3.8516  165.394   3.9435 -5.117996 5.512356 
1 1 1   -1   -9   17 o  142.974   2.6002  267.328   9.7085  271.478   13.885  263.358   13.580  143.967   3.6931  141.801   3.6671 2.166229 5.204490 
1 1 1   -1   -9   18 o  109.272   2.3878  156.135   6.8140  152.866   9.5582  159.514   9.7167  108.045   3.3875  110.371   3.3711 -2.325783 4.779032 
1 1 1   -1   -9   19 o  100.216   2.3375  131.338   6.1176  131.870   8.7066  130.818   8.5977  100.342   3.3225   99.943   3.2941 0.3986664 4.678710 
1 1 1   -1   -9   20 o   94.348   2.3174  116.418   5.7098  115.909   8.1066  116.919   8.0436   94.065   3.3000   94.477   3.2601 -0.4125748 4.638777 
1 1 1   -1   -9   21 o  139.760   2.5817  255.595   9.4227  244.996   13.079  267.035   13.587  136.684   3.6639  142.702   3.6459 -6.018570 5.168873 
1 1 1   -1   -9   22 o   33.454   3.9954   14.903   3.4215   0.0000   0.0000   14.903   3.4215  ?   ?    33.454   3.9954 0.000000 3.995434 
1 1 1   -1   -9   23 o   92.111   2.3341  111.042   5.6146  114.456   8.0859  107.864   7.8022   93.406   3.3148   90.679   3.2947 2.727333 4.673631 
1 1 1   -1   -9   24 o   63.630   2.3405   53.014   3.8892   52.391   5.5449   53.617   5.4563   63.071   3.3787   63.822   3.2848 -0.7504807 4.712305 
1 1 1   -1   -9   25 o  183.081   2.9631  440.160   14.167  449.715   20.514  431.447   19.590  184.505   4.2574  180.771   4.1496 3.733994 5.945102 
1 1 1   -1   -9   26 o   84.129   2.3330   92.860   5.1257   96.623   7.3361   89.271   7.1647   85.618   3.2810   82.284   3.3342 3.334419 4.677799 
1 1 1   -1   -9   27 o   80.929   2.3625   86.042   4.9932   91.397   7.1399   80.916   6.9855   83.174   3.2871   78.222   3.4196 4.951523 4.743258 
1 1 1   -1   -9   28 o   28.273   3.0371   10.685   2.2074   10.798   2.9960   10.551   3.2647   28.135   4.2067   27.669   4.6853 0.4656963 6.296662 
1 1 1   -1   -9   29 o  106.695   3.5174  151.807   9.8009   0.0000   0.0000  151.807   9.8009  ?   ?   106.695   3.5174 0.000000 3.517449 
1 1 1   -1   -9   30 o   56.893   3.5383   43.525   5.2310   0.0000   0.0000   43.525   5.2310  ?   ?    56.893   3.5383 0.000000 3.538258 
1 1 1   -1   -8    1 f  313.064   4.2222  1281.36   34.519  1297.91   49.416  1265.60   48.241  314.876   6.0094  310.941   5.9408 3.935486 8.450203 
1 1 1   -1   -8    2 o  181.643   4.1039  431.340   19.467  431.340   19.467   0.0000   0.0000  181.643   4.1039  ?   ?  0.000000 4.103874 
1 1 1   -1   -8    3 o  303.694   4.1271  1205.72   32.732  1313.11   50.411  1127.44   43.039  316.711   6.0950  293.525   5.6146 23.18652 8.286877 
1 1 1   -1   -8    4 o  175.051   2.8420  400.329   12.992  394.806   18.021  406.306   18.747  173.796   3.9705  176.304   4.0718 -2.508469 5.687193 
1 1 1   -1   -8    5 o  242.659   3.4949  769.426   22.148  849.835   34.242  711.594   29.040  254.917   5.1436  233.289   4.7666 21.62743 7.012623 
1 1 1   -1   -8    6 o   79.056   2.2541   81.631   4.6537   87.308   6.5101   75.698   6.6549   81.750   3.0493   76.117   3.3479 5.632980 4.528434 
1 1 1   -1   -8    7 o  287.831   3.9114  1082.59   29.401  1076.66   41.095  1088.81   42.081  286.938   5.4841  288.544   5.5845 -1.606384 7.826961 
1 1 1   -1   -8    8 o  210.367   3.1535  578.129   17.324  582.064   24.483  574.183   24.517  211.032   4.4425  209.597   4.4791 1.435165 6.308614 
1 1 1   -1   -8    9 o  101.862   2.3494  135.521   6.2498  131.025   8.4472  140.957   9.2898  100.146   3.2299  103.869   3.4247 -3.723022 4.707531 
1 1 1   -1   -8   10 o  316.599   4.2314  1310.07   34.985  1339.24   50.475  1283.10   48.535  319.947   6.0409  313.180   5.9343 6.767426 8.468070 
1 1 1   -1   -8   11 o  161.663   2.7358  341.405   11.550  350.252   16.504  332.913   16.171  163.708   3.8603  159.604   3.8796 4.104187 5.472933 
1 1 1   -1   -8   12 o  323.905   4.3087  1371.62   36.447  1364.30   51.096  1379.21   52.003  322.846   6.0603  324.595   6.1347 -1.748932 8.623365 
1 1 1   -1   -8   13 o  163.683   2.7345  350.051   11.689  341.466   16.132  359.541   16.960  161.617   3.8221  165.834   3.9162 -4.217514 5.472163 
1 1 1   -1   -8   14 o  185.150   2.9205  448.024   14.121  435.011   19.441  462.559   20.546  182.364   4.0820  188.042   4.1839 -5.677399 5.845339 
1 1 1   -1   -8   16 o  248.038   3.5114  805.037   22.745  822.127   32.842  789.284   31.531  250.381   5.0226  245.350   4.9211 5.031113 7.031651 
1 1 1   -1   -8   17 o   29.054   2.8903   11.151   2.1639   14.907   3.1238   7.6845   3.0004   33.549   3.6229   23.756   4.9948 9.792875 6.170351 
1 1 1   -1   -8   18 o  216.981   3.2149  616.254   18.217  611.394   25.634  621.213   25.894  215.863   4.5472  217.588   4.5569 -1.724258 6.437640 
1 1 1   -1   -8   19 o   15.392   4.0352   3.2199   1.6418   2.9703   2.2763   3.4905   2.3703   15.302   4.9738   16.326   5.0474 -1.024361 7.086193 
1 1 1   -1   -8   20 o   71.371   3.1159   66.699   5.8077   0.0000   0.0000   66.699   5.8077  ?   ?    71.371   3.1159 0.000000 3.115931 
1 1 1   -1   -8   21 o  137.219   2.5461  246.354   9.1239  260.414   13.472  234.440   12.401  140.932   3.6603  133.735   3.5508 7.196762 5.099585 
1 1 1   -1   -8   22 o  165.445   2.7799  358.349   12.011  366.369   17.378  351.013   16.619  167.057   3.9833  163.538   3.8913 3.518463 5.568571 
1 1 1   -1   -8   23 o   35.943   2.7867   17.023   2.5953   18.092   3.6884   15.974   3.6526   36.912   3.8846   34.619   4.1210 2.292301 5.663323 
1 1 1   -1   -8   24 o  181.282   2.9624  430.880   14.025  418.877   19.524  443.677   20.159  178.374   4.1913  183.573   4.2049 -5.199509 5.937065 
1 1 1   -1   -8   25 o   73.495   2.3661   70.762   4.5413   71.405   6.3952   70.108   6.4499   73.711   3.3222   73.029   3.3819 0.6811447 4.740707 
1 1 1   -1   -8   26 o   51.025   2.5155   34.169   3.3520   36.587   4.6536   31.562   4.8322   52.582   3.4073   48.734   3.8276 3.847630 5.124479 
1 1 1   -1   -8   27 o   44.624   2.5729   26.264   2.9856   26.725   4.1046   25.746   4.3508   44.819   3.5355   43.915   3.8321 0.9045715 5.213890 
1 1 1   -1   -8   28 o   46.063   2.5750   28.025   3.0852   27.223   4.2173   28.949   4.5253   45.150   3.6069   46.525   3.7565 -1.375229 5.207780 
1 1 1   -1   -8   29 o  111.694   3.6415  166.432   10.622   0.0000   0.0000  166.432   10.622  ?   ?   111.694   3.6415 0.000000 3.641544 
1 1 1   -1   -8   30 o   68.821   2.4269   62.577   4.3618   64.686   6.0672   60.319   6.2752   69.609   3.3375   67.011   3.5990 2.598297 4.908341 
1 1 1   -1   -7    1 o  164.181   2.7349  352.250   11.726  356.368   16.697  348.241   16.473  165.073   3.8732  163.181   3.8654 1.892426 5.472041 
1 1 1   -1   -7    2 o  170.384   2.7689  379.377   12.321  366.590   16.968  393.635   17.918  167.423   3.8809  173.484   3.9550 -6.060745 5.541042 
1 1 1   -1   -7    3 o   30.760   2.5668   12.449   2.0430   17.863   2.8674   6.8657   2.9118   36.848   3.0059   22.457   5.0833 14.39070 5.905538 
1 1 1   -1   -7    4 o   54.693   2.1778   39.077   3.1107   35.940   4.2256   42.789   4.5960   52.348   3.1049   57.135   3.0917 -4.787632 4.381656 
1 1 1   -1   -7    5 o  216.612   3.1742  613.210   17.956  615.446   25.380  610.969   25.407  216.913   4.4804  216.121   4.5016 0.7921295 6.351228 
1 1 1   -1   -7    6 o  200.092   2.9985  523.129   15.669  518.834   21.811  527.710   22.524  199.206   4.1925  200.896   4.2933 -1.690430 6.000763 
1 1 1   -1   -7    7 o  193.463   4.1940  489.244   21.189   0.0000   0.0000  489.244   21.189  ?   ?   193.463   4.1940 0.000000 4.193985 
1 1 1   -1   -7    8 o  131.863   2.4252  227.111   8.3514  230.091   11.739  224.058   11.884  132.706   3.3872  130.952   3.4749 1.753403 4.852643 
1 1 1   -1   -7    9 o  499.826   6.2654  3268.20   81.783  3326.57  118.015  3214.28  113.439  503.778   8.9702  495.244   8.7710 8.534363 12.54568 
1 1 1   -1   -7   10 o   93.812   3.2080  114.974   7.8594   0.0000   0.0000  114.974   7.8594  ?   ?    93.812   3.2080 0.000000 3.207996 
1 1 1   -1   -7   12 o  319.571   4.2345  1334.91   35.340  1326.20   49.583  1343.90   50.384  318.365   5.9636  320.476   6.0201 -2.110657 8.473828 
1 1 1   -1   -7   13 f  144.208   2.5412  271.664   9.5700  275.593   13.650  267.866   13.421  145.215   3.5994  143.165   3.5897 2.049957 5.083446 
1 1 1   -1   -7   14 o  376.166   4.8717  1851.43   47.858  1891.01   69.208  1815.15   66.251  379.760   6.9784  372.100   6.8177 7.659973 9.755962 
1 1 1   -1   -7   15 o  172.399   2.7771  388.434   12.503  388.156   17.713  388.709   17.651  172.261   3.9374  172.385   3.9208 -0.1240234 5.556653 
1 1 1   -1   -7   16 o   89.631   2.2165  104.978   5.1883  110.900   7.5373   99.644   7.1526   92.091   3.1340   87.293   3.1376 4.798653 4.434705 
1 1 1   -1   -7   17 o  141.043   2.5205  260.068   9.2839  266.051   13.404  254.552   12.871  142.568   3.6001  139.459   3.5341 3.108841 5.044859 
1 1 1   -1   -7   18 o  123.167   3.3775  198.590   10.864   0.0000   0.0000  198.590   10.864  ?   ?   123.167   3.3775 0.000000 3.377529 
1 1 1   -1   -7   19 o   94.074   3.1653  115.845   7.7765   0.0000   0.0000  115.845   7.7765  ?   ?    94.074   3.1653 0.000000 3.165344 
1 1 1   -1   -7   20 o   74.049   2.2199   71.694   4.2928   74.799   6.1912   68.820   5.9573   75.584   3.1365   72.499   3.1465 3.084785 4.442760 
1 1 1   -1   -7   21 o   69.611   3.1404   63.459   5.7090   0.0000   0.0000   63.459   5.7090  ?   ?    69.611   3.1404 0.000000 3.140449 
1 1 1   -1   -7   22 o  231.983   3.3892  705.332   20.533  714.831   29.457  696.354   28.636  233.091   4.8391  230.085   4.7657 3.006119 6.791842 
1 1 1   -1   -7   23 o   83.599   2.3420   91.446   5.1131   90.810   7.1949   92.096   7.2677   83.222   3.3105   83.808   3.3206 -0.5862885 4.688896 
1 1 1   -1   -7   24 o  135.238   2.6253  239.543   9.2719  253.620   13.556  227.169   12.710  138.939   3.7360  131.502   3.7010 7.437149 5.258751 
1 1 1   -1   -7   25 o  135.713   2.6441  241.417   9.3712  233.573   12.887  250.219   13.651  133.245   3.7036  137.887   3.7911 -4.641647 5.299869 
1 1 1   -1   -7   26 o   51.659   2.5263   35.011   3.4082   35.324   4.6646   34.651   4.9918   51.668   3.4772   51.112   3.7663 0.5556602 5.126012 
1 1 1   -1   -7   27 o   94.815   2.4927  118.098   6.1723  125.878   8.8705  110.795   8.5939   97.611   3.4798   91.541   3.5949 6.070198 5.003208 
1 1 1   -1   -7   28 o   62.426   2.5017   51.274   4.0784   53.584   5.7045   48.859   5.8332   63.511   3.4523   60.558   3.7063 2.952602 5.065088 
1 1 1   -1   -7   29 o   68.792   3.6210   63.229   6.4822   0.0000   0.0000   63.229   6.4822  ?   ?    68.792   3.6210 0.000000 3.620990 
1 1 1   -1   -7   30 o  114.269   2.6156  172.759   7.8055  184.765   11.380  162.092   10.726  117.397   3.7118  109.940   3.7360 7.457420 5.266407 
1 1 1   -1   -7   31 o   26.746   8.4836   11.126   6.6523   11.126   6.6523   0.0000   0.0000   26.746   8.4836  ?   ?  0.000000 8.483623 
1 1 1   -1   -6    1 o  343.264   4.5058  1541.78   40.392  1547.50   57.334  1536.15   56.913  343.540   6.3906  342.282   6.3670 1.257782 9.020953 
1 1 1   -1   -6    2 o  175.926   2.7839  404.453   12.790  414.316   18.414  395.260   17.778  177.986   3.9617  173.848   3.9159 4.138046 5.570362 
1 1 1   -1   -6    3 o  276.093   3.7627  996.816   27.130  1021.43   39.271  974.339   37.524  279.266   5.3846  272.770   5.2677 6.496338 7.532784 
1 1 1   -1   -6    4 o  155.904   2.5824  317.607   10.514  325.931   15.099  309.770   14.650  157.876   3.6621  153.913   3.6447 3.962845 5.166709 
1 1 1   -1   -6    5 o  234.173   3.3125  716.881   20.258  729.446   29.024  704.945   28.288  236.075   4.7077  232.081   4.6673 3.993835 6.629198 
1 1 1   -1   -6    6 o  291.158   3.9054  1108.62   29.696  1122.62   42.482  1095.24   41.526  292.762   5.5564  289.180   5.4987 3.582611 7.817245 
1 1 1   -1   -6    8 o  341.883   4.4578  1528.22   39.801  1528.24   56.170  1528.20   56.404  341.663   6.2952  341.655   6.3216 0.7751465E-02 8.921488 
1 1 1   -1   -6    9 o  268.092   3.6673  939.154   25.676  964.987   37.221  915.700   35.465  271.654   5.2466  264.633   5.1318 7.020050 7.339033 
1 1 1   -1   -6   10 o   96.554   3.0595  121.785   7.7147  121.785   7.7147   0.0000   0.0000   96.554   3.0595  ?   ?  0.000000 3.059538 
1 1 1   -1   -6   11 o  422.082   5.3717  2329.51   59.211  2343.49   84.430  2315.99   83.060  423.044   7.6422  420.567   7.5625 2.477020 10.75147 
1 1 1   -1   -6   12 o  283.082   5.4237  1048.02   40.096  1048.02   40.096   0.0000   0.0000  283.082   5.4237  ?   ?  0.000000 5.423696 
1 1 1   -1   -6   13 o  251.686   3.5051  827.763   23.038  843.922   33.217  812.785   31.980  254.032   5.0071  249.309   4.9118 4.723297 7.014019 
1 1 1   -1   -6   14 o  318.274   4.2194  1324.46   35.071  1280.13   47.753  1376.36   51.674  312.714   5.8474  324.217   6.1030 -11.50366 8.452116 
1 1 1   -1   -6   15 o  190.755   4.1394  475.935   20.621   0.0000   0.0000  475.935   20.621  ?   ?   190.755   4.1394 0.000000 4.139363 
1 1 1   -1   -6   16 o  247.904   3.4855  803.764   22.565  819.373   32.600  789.406   31.266  250.090   4.9914  245.492   4.8769 4.597717 6.978399 
1 1 1   -1   -6   17 f   79.861   3.0462   83.411   6.3531   0.0000   0.0000   83.411   6.3531  ?   ?    79.861   3.0462 0.000000 3.046190 
1 1 1   -1   -6   18 o  105.529   2.3115  145.578   6.3703  153.352   9.3055  138.721   8.7392  108.247   3.2918  102.957   3.2503 5.289955 4.626011 
1 1 1   -1   -6   19 o  107.862   2.3380  152.112   6.5857  154.276   9.4629  150.079   9.1713  108.553   3.3380  107.071   3.2799 1.481873 4.679740 
1 1 1   -1   -6   20 o  182.562   2.9174  436.192   13.909  433.559   19.651  438.835   19.690  181.801   4.1390  182.907   4.1221 -1.106186 5.841488 
1 1 1   -1   -6   21 o   27.461   4.5542   10.166   3.1517   0.0000   0.0000   10.166   3.1517  ?   ?    27.461   4.5542 0.000000 4.554243 
1 1 1   -1   -6   22 o  175.227   2.9040  401.996   13.289  401.403   18.749  402.596   18.838  174.865   4.1055  175.122   4.1191 -0.2565765 5.815716 
1 1 1   -1   -6   23 o   79.114   2.3683   81.893   4.8930   79.588   6.7098   84.511   7.1508   77.918   3.2974   80.281   3.4108 -2.362289 4.744091 
1 1 1   -1   -6   24 o  151.545   2.7508  300.855   10.887  298.252   15.226  303.577   15.572  150.650   3.8701  151.975   3.9235 -1.325226 5.511029 
1 1 1   -1   -6   25 o  109.703   2.5247  157.672   7.2331  149.702   9.7926  167.240   10.730  106.728   3.5134  112.780   3.6431 -6.051353 5.061210 
1 1 1   -1   -6   26 o   85.791   2.4512   96.508   5.4918   94.663   7.5207   98.616   8.0382   84.804   3.3958   86.523   3.5574 -1.718925 4.917995 
1 1 1   -1   -6   27 o   79.649   2.4681   83.311   5.1337   84.556   7.0349   81.894   7.5086   80.045   3.3653   78.701   3.6533 1.344261 4.967060 
1 1 1   -1   -6   28 o   28.406   5.3139   11.205   3.7971   0.0000   0.0000   11.205   3.7971  ?   ?    28.406   5.3139 0.000000 5.313924 
1 1 1   -1   -6   29 o   57.323   2.5891   43.346   3.8759   45.814   5.2806   40.462   5.7069   58.602   3.4659   54.862   4.0110 3.740723 5.300998 
1 1 1   -1   -5    1 o  307.857   4.1010  1239.02   32.971  1249.68   47.068  1228.75   46.199  308.991   5.8330  306.400   5.7737 2.590881 8.207258 
1 1 1   -1   -5    2 o  254.686   3.5255  847.735   23.449  850.124   33.211  845.360   33.112  254.931   4.9885  254.216   4.9876 0.7152710 7.054156 
1 1 1   -1   -5    3 o  446.735   5.6388  2612.21   65.786  2619.26   93.224  2605.21   92.847  446.798   7.9895  445.601   7.9786 1.197418 11.29118 
1 1 1   -1   -5    4 o  122.340   3.2278  195.605   10.313   0.0000   0.0000  195.605   10.313  ?   ?   122.340   3.2278 0.000000 3.227772 
1 1 1   -1   -5    5 o   80.307   1.9988   84.245   4.1921   83.126   5.8290   85.445   6.0332   79.757   2.7986   80.860   2.8571 -1.103813 3.999346 
1 1 1   -1   -5    6 o  325.808   4.2624  1388.77   36.267  1408.73   52.035  1369.92   50.575  327.812   6.0783  323.283   5.9904 4.529144 8.534048 
1 1 1   -1   -5    7 o   69.409   2.8049   62.957   5.0843   0.0000   0.0000   62.957   5.0843  ?   ?    69.409   2.8049 0.000000 2.804909 
1 1 1   -1   -5    9 o  177.540   2.7361  411.779   12.686  407.373   17.745  416.385   18.142  176.546   3.8488  178.486   3.8922 -1.940109 5.473755 
1 1 1   -1   -5   10 o  138.438   2.4049  250.322   8.6946  249.278   12.250  251.382   12.342  138.129   3.3960  138.710   3.4071 -0.5812378 4.810535 
1 1 1   -1   -5   11 o  650.532   11.390  5559.41  193.506   0.0000   0.0000  5559.41  193.506  ?   ?   650.532   11.390 0.000000 11.39017 
1 1 1   -1   -5   12 o  110.079   2.2271  158.264   6.4025  159.016   9.0664  157.516   9.0426  110.327   3.1467  109.805   3.1534 0.5217056 4.454851 
1 1 1   -1   -5   13 o  306.024   4.0702  1223.99   32.529  1261.27   47.521  1191.12   44.621  310.495   5.8605  301.756   5.6622 8.739227 8.149033 
1 1 1   -1   -5   14 o  488.869   8.7030  3136.57  111.110   0.0000   0.0000  3136.57  111.110  ?   ?   488.869   8.7030 0.000000 8.702981 
1 1 1   -1   -5   15 o  216.705   4.4771  614.271   25.337   0.0000   0.0000  614.271   25.337  ?   ?   216.705   4.4771 0.000000 4.477075 
1 1 1   -1   -5   16 o  158.955   2.6549  330.201   11.021  337.527   15.925  323.466   15.268  160.638   3.7960  157.262   3.7175 3.375931 5.313148 
1 1 1   -1   -5   17 o  176.481   2.8175  407.197   12.986  413.052   18.601  401.631   18.137  177.631   4.0097  175.163   3.9648 2.467957 5.638960 
1 1 1   -1   -5   18 o  195.662   3.0094  500.802   15.378  504.078   21.840  497.581   21.656  196.121   4.2641  194.855   4.2557 1.266586 6.024381 
1 1 1   -1   -5   19 o  134.265   2.5288  235.739   8.8670  242.216   12.747  229.666   12.342  135.995   3.5892  132.427   3.5688 3.567917 5.061508 
1 1 1   -1   -5   20 o   67.163   2.2757   58.981   3.9916   60.124   5.5897   57.791   5.7018   67.768   3.1584   66.433   3.2865 1.334747 4.558133 
1 1 1   -1   -5   21 o  199.335   3.1108  520.281   16.194  514.325   22.582  526.586   23.235  197.924   4.3689  200.251   4.4430 -2.326706 6.231124 
1 1 1   -1   -5   22 o  237.228   3.4881  737.637   21.610  735.736   30.447  739.567   30.676  236.476   4.9303  237.082   4.9545 -0.6060333 6.989606 
1 1 1   -1   -5   23 o  122.012   2.5569  194.837   8.1472  204.643   11.727  185.690   11.327  124.904   3.5952  118.972   3.6457 5.932014 5.120201 
1 1 1   -1   -5   24 o  143.574   2.7385  270.014   10.268  276.417   14.550  263.662   14.493  145.045   3.8411  141.641   3.9180 3.403580 5.486770 
1 1 1   -1   -5   25 o   72.148   2.4743   68.183   4.6620   63.787   6.2224   73.808   7.0388   69.685   3.4192   74.935   3.5969 -5.249977 4.962711 
1 1 1   -1   -5   26 o   35.324   2.8925   16.493   2.6449   16.158   3.4746   16.953   4.0783   34.790   3.8909   35.520   4.4974 -0.7292976 5.946901 
1 1 1   -1   -5   27 o  133.162   2.7400  233.147   9.5285  245.896   13.687  221.158   13.273  136.299   3.8453  129.221   3.9332 7.078232 5.500583 
1 1 1   -1   -5   30 o   20.642   4.2188   5.9423   2.1975   4.1425   2.8371   8.6409   3.4741   17.381   5.5432   24.582   5.5438 -7.200676 7.839716 
1 1 1   -1   -5   31 o   24.711   4.0494   8.4582   2.5227   11.220   3.5106   5.5093   3.6276   28.195   4.9482   19.675   6.2673 8.520370 7.985210 
1 1 1   -1   -4    1 o  103.258   2.1508  139.258   5.7999  141.537   8.2749  137.057   8.1316  104.086   3.0442  102.425   3.0400 1.660645 4.302216 
1 1 1   -1   -4    2 o  378.098   4.8443  1869.16   47.833  1856.44   67.107  1882.31   68.199  376.564   6.8239  379.170   6.8873 -2.605469 9.695391 
1 1 1   -1   -4    3 o  267.080   5.1143  932.862   35.671  932.862   35.671   0.0000   0.0000  267.080   5.1143  ?   ?  0.000000 5.114265 
1 1 1   -1   -4    4 o  387.023   4.9434  1958.94   49.964  2033.93   73.751  1895.32   67.928  394.021   7.1673  380.415   6.8375 13.60669 9.905656 
1 1 1   -1   -4    5 o   71.549   2.7058   66.881   5.0558   0.0000   0.0000   66.881   5.0558  ?   ?    71.549   2.7058 0.000000 2.705784 
1 1 1   -1   -4    6 o  105.252   2.0884  144.710   5.7404  138.987   7.9072  151.088   8.3468  103.129   2.9359  107.524   2.9725 -4.394958 4.177962 
1 1 1   -1   -4    8 o  241.472   4.7254  763.089   29.799   0.0000   0.0000  763.089   29.799  ?   ?   241.472   4.7254 0.000000 4.725359 
1 1 1   -1   -4    9 o  142.130   2.3977  263.892   8.8996  256.292   12.315  272.200   12.876  140.038   3.3674  144.316   3.4164 -4.278778 4.796959 
1 1 1   -1   -4   10 o  470.749   5.9117  2899.33   72.677  2943.73  104.641  2857.96  101.017  473.853   8.4560  466.936   8.2840 6.916321 11.83759 
1 1 1   -1   -4   11 o  516.631   9.1314  3498.80  123.200  3498.80  123.200   0.0000   0.0000  516.631   9.1314  ?   ?  0.000000 9.131383 
1 1 1   -1   -4   13 o  475.172   5.9765  2953.91   74.164  2977.32  105.988  2931.46  103.814  476.581   8.5158  472.920   8.4057 3.660736 11.96559 
1 1 1   -1   -4   14 o  275.502   3.7615  991.975   27.063  1011.39   39.060  974.049   37.532  278.055   5.3790  272.884   5.2666 5.170898 7.528012 
1 1 1   -1   -4   15 o   81.676   3.0740   87.174   6.5567   0.0000   0.0000   87.174   6.5567  ?   ?    81.676   3.0740 0.000000 3.073957 
1 1 1   -1   -4   16 o   45.483   2.3246   27.100   2.7519   26.327   3.8011   27.951   3.9892   44.756   3.2748   46.118   3.3348 -1.361816 4.673902 
1 1 1   -1   -4   17 o  191.893   2.9764  481.459   14.916  504.063   21.881  461.835   20.387  196.209   4.2702  187.824   4.1564 8.385071 5.959011 
1 1 1   -1   -4   18 o   97.824   2.3097  125.084   5.9006  120.039   8.0708  130.878   8.6486   95.784   3.2265  100.009   3.3114 -4.225410 4.623385 
1 1 1   -1   -4   19 o  124.433   2.4885  202.466   8.0865  202.756   11.330  202.165   11.545  124.438   3.4865  124.249   3.5580 0.1887817 4.981452 
1 1 1   -1   -4   20 o  133.349   2.5652  232.583   8.9333  234.921   12.592  230.213   12.676  133.907   3.6007  132.551   3.6619 1.355988 5.135579 
1 1 1   -1   -4   21 f  140.910   2.6415  259.786   9.7206  259.573   13.593  260.009   13.906  140.718   3.6988  140.824   3.7813 -0.1058502 5.289616 
1 1 1   -1   -4   22 o  167.270   2.8830  366.288   12.594  364.465   17.554  368.220   18.079  166.648   4.0334  167.483   4.1333 -0.8350983 5.775161 
1 1 1   -1   -4   23 o   54.931   3.6890   39.764   5.2613   0.0000   0.0000   39.764   5.2613  ?   ?    54.931   3.6890 0.000000 3.689005 
1 1 1   -1   -4   24 o   81.864   2.4834   87.734   5.3091   86.455   7.1675   89.290   7.9027   81.175   3.3810   82.460   3.6698 -1.285126 4.989847 
1 1 1   -1   -4   25 o   68.033   2.5507   60.637   4.5318   61.852   6.1489   59.192   6.7052   68.533   3.4466   66.968   3.8502 1.564690 5.167484 
1 1 1   -1   -4   27 o   47.021   5.7607   30.150   6.9261   0.0000   0.0000   30.150   6.9261  ?   ?    47.021   5.7607 0.000000 5.760702 
1 1 1   -1   -4   28 f   42.031   2.8228   23.382   3.0804   21.347   4.0233   26.265   4.7888   39.901   3.9113   44.216   4.1975 -4.314751 5.737364 
1 1 1   -1   -4   29 o   33.324   3.1816   14.847   2.7352   11.401   3.4900   20.333   4.4037   28.702   4.8275   38.665   4.4418 -9.963522 6.560053 
1 1 1   -1   -4   30 o   64.967   4.0488   57.015   6.8352   0.0000   0.0000   57.015   6.8352  ?   ?    64.967   4.0488 0.000000 4.048815 
1 1 1   -1   -4   31 o   12.527   4.7101   1.6773   2.0921  -0.3641   2.6542   5.0262   3.3995   11.027   4.8294   18.888   6.0725 -7.861487 7.758707 
1 1 1   -1   -4   32 o   23.359   8.8217   8.0080   7.3564   8.0080   7.3564   0.0000   0.0000   23.359   8.8217  ?   ?  0.000000 8.821689 
1 1 1   -1   -3    2 o  267.220   3.6073  933.039   25.174  932.123   35.572  933.957   35.631  266.997   5.1016  267.259   5.1050 -0.2623291 7.217154 
1 1 1   -1   -3    3 o  615.670   7.5851  4964.52  121.956  4914.61  170.365  5016.98  174.660  611.662   10.665  617.945   10.823 -6.282715 15.19494 
1 1 1   -1   -3    4 o   33.575   2.4475   14.803   2.1312   14.803   2.1312   0.0000   0.0000   33.575   2.4475  ?   ?  0.000000 2.447504 
1 1 1   -1   -3    5 o  160.431   2.5094  336.212   10.513  320.105   14.256  355.418   15.567  156.513   3.4878  164.915   3.6145 -8.402756 5.022881 
1 1 1   -1   -3    6 o  118.875   3.0417  184.650   9.4429  184.650   9.4429   0.0000   0.0000  118.875   3.0417  ?   ?  0.000000 3.041727 
1 1 1   -1   -3    7 o  185.027   2.7517  447.364   13.296  451.746   18.947  443.113   18.664  185.860   3.9036  184.077   3.8824 1.782867 5.505534 
1 1 1   -1   -3    8 o  383.760   4.9071  1927.93   49.179  1984.43   71.891  1878.23   67.423  388.809   7.0802  378.333   6.8240 10.47626 9.833457 
1 1 1   -1   -3    9 o  248.812   3.4198  809.203   22.221  810.686   31.480  807.731   31.371  248.910   4.8429  248.457   4.8348 0.4532928 6.843138 
1 1 1   -1   -3   10 o  222.797   3.1676  648.568   18.430  650.810   26.178  646.365   25.953  223.110   4.4928  222.349   4.4695 0.7616882 6.337324 
1 1 1   -1   -3   11 o  159.424   3.6520  332.091   15.205   0.0000   0.0000  332.091   15.205  ?   ?   159.424   3.6520 0.000000 3.651966 
1 1 1   -1   -3   12 o  182.024   3.9810  432.961   18.924   0.0000   0.0000  432.961   18.924  ?   ?   182.024   3.9810 0.000000 3.981006 
1 1 1   -1   -3   13 o  145.561   2.5186  276.757   9.5742  272.216   13.354  281.561   13.734  144.338   3.5427  146.794   3.5826 -2.455643 5.038373 
1 1 1   -1   -3   14 o  132.520   2.4359  229.396   8.4300  236.976   12.113  222.276   11.740  134.667   3.4442  130.424   3.4467 4.243820 4.872589 
1 1 1   -1   -3   15 o  109.757   2.3211  157.366   6.6530  151.380   9.1110  164.205   9.7377  107.628   3.2415  112.092   3.3265 -4.464172 4.644660 
1 1 1   -1   -3   16 o  178.660   4.0851  417.536   19.060   0.0000   0.0000  417.536   19.060  ?   ?   178.660   4.0851 0.000000 4.085124 
1 1 1   -1   -3   17 o  167.057   2.7777  364.820   12.118  367.454   17.110  362.169   17.166  167.566   3.9100  166.353   3.9514 1.213394 5.558862 
1 1 1   -1   -3   18 o  146.236   2.6393  279.610   10.079  280.940   14.135  278.234   14.377  146.491   3.6947  145.775   3.7766 0.7155762 5.283299 
1 1 1   -1   -3   19 o  131.146   2.5647  224.918   8.7840  220.751   12.108  229.548   12.763  129.834   3.5709  132.383   3.6917 -2.548477 5.136142 
1 1 1   -1   -3   20 o  110.954   2.4569  160.999   7.1192  161.859   9.9031  160.078   10.241  111.171   3.4110  110.544   3.5476 0.6268845 4.921442 
1 1 1   -1   -3   21 o   71.430   2.4068   66.734   4.4897   66.043   6.1144   67.542   6.6136   71.008   3.2973   71.793   3.5275 -0.7850494 4.828558 
1 1 1   -1   -3   22 o  112.599   2.5435  165.886   7.4792  170.468   10.471  161.114   10.687  114.039   3.5160  110.845   3.6917 3.194786 5.098127 
1 1 1   -1   -3   23 o   85.814   2.4742   96.363   5.5448   97.278   7.6301   95.340   8.0715   86.139   3.3918   85.252   3.6254 0.8868637 4.964673 
1 1 1   -1   -3   25 o   52.537   3.4168   36.406   4.6624   41.846   6.1866   29.255   7.0933   56.195   4.2469   46.551   5.9725 9.644112 7.328555 
1 1 1   -1   -3   26 o   39.808   2.9300   20.922   3.0246   21.000   3.9841   20.817   4.6468   39.717   3.8912   39.391   4.6039 0.3251152 6.028042 
1 1 1   -1   -3   27 o   93.285   3.9097  115.246   9.5248   0.0000   0.0000  115.246   9.5248  ?   ?    93.285   3.9097 0.000000 3.909739 
1 1 1   -1   -3   28 o   40.868   3.0140   22.156   3.1941   26.042   4.2264   16.979   4.8776   44.160   3.6988   35.068   5.5075 9.092388 6.634293 
1 1 1   -1   -3   29 o   54.130   2.7827   38.808   3.9203   35.826   5.1244   43.016   6.0877   51.678   3.8242   56.520   4.1534 -4.842903 5.645794 
1 1 1   -1   -3   30 o   33.633   3.3968   15.239   2.9426   15.919   3.8335   14.263   4.5911   34.035   4.4171   31.648   5.7674 2.386723 7.264606 
1 1 1   -1   -3   31 o   28.007   3.9473   10.794   2.8070   12.695   3.7513   8.3755   4.2315   30.009   4.9600   23.754   6.5899 6.255003 8.247903 
1 1 1   -1   -3   32 o   9.5459   4.3170  -1.0239   2.3026  -2.1955   3.0734   0.4750   3.4764   10.315   4.7830   13.237   5.6609 -2.922462 7.411007 
1 1 1   -1   -2    1 o  222.512   3.1358  646.838   18.222  652.584   26.004  641.294   25.542  223.439   4.4564  221.499   4.4155 1.939194 6.273464 
1 1 1   -1   -2    2 o  113.227   2.1147  167.443   6.2532  156.777   8.5160  179.921   9.2115  109.549   2.9767  117.356   3.0056 -7.807281 4.230173 
1 1 1   -1   -2    3 o  467.440   5.8363  2858.23   71.245  2815.92   98.924  2903.81  102.695  463.569   8.1713  470.710   8.3541 -7.141571 11.68596 
1 1 1   -1   -2    4 o  258.836   4.0240  875.556   27.201  845.369   32.055  953.205   51.410  254.287   4.8270  269.806   7.2963 -15.51932 8.748484 
1 1 1   -1   -2    5 o  143.105   4.2856  267.686   16.016  2696.94  148.802  239.212   16.110  452.433   12.594  135.270   4.5603 317.1622 13.39414 
1 1 1   -1   -2    6 o   89.149   2.2193  103.811   5.1668  101.529   6.2665  108.656   9.1309   88.156   2.7219   91.176   3.8348 -3.019341 4.702617 
1 1 1   -1   -2    7 o  153.169   2.4582  306.507   9.8328  292.259   13.384  323.214   14.493  149.529   3.4275  157.243   3.5294 -7.714371 4.919769 
1 1 1   -1   -2    8 o   98.585   2.0525  126.964   5.2843  119.190   7.2257  135.901   7.7478   95.497   2.8973  101.972   2.9094 -6.474800 4.105943 
1 1 1   -1   -2    9 o   51.887   1.8997   35.167   2.5742   31.651   3.5300   39.160   3.7620   49.139   2.7620   54.745   2.6313 -5.606575 3.814788 
1 1 1   -1   -2   10 o  122.491   2.2755  195.986   7.2792  196.314   10.236  195.649   10.353  122.573   3.1978  122.364   3.2399 0.2089005 4.552275 
1 1 1   -1   -2   11 o  265.774   3.6367  922.945   25.241  926.843   35.754  919.072   35.639  266.247   5.1422  265.128   5.1472 1.118958 7.275731 
1 1 1   -1   -2   12 o  171.072   3.1471  382.316   14.060  370.557   16.737  410.504   25.915  168.402   3.8058  177.177   5.6008 -8.774506 6.771478 
1 1 1   -1   -2   13 o  223.169   3.2421  650.684   18.896  676.514   27.620  627.958   25.907  227.490   4.6491  219.181   4.5261 8.309540 6.488373 
1 1 1   -1   -2   14 o  248.919   4.9748  810.271   32.339   0.0000   0.0000  810.271   32.339  ?   ?   248.919   4.9748 0.000000 4.974837 
1 1 1   -1   -2   16 o  221.746   3.2726  642.795   18.951  618.280   25.665  672.187   28.103  217.364   4.5213  226.616   4.7485 -9.252426 6.556734 
1 1 1   -1   -2   17 o  198.629   3.0731  515.879   15.941  530.925   22.894  501.720   22.210  201.366   4.3536  195.750   4.3445 5.615524 6.150520 
1 1 1   -1   -2   18 o  147.191   3.8212  283.685   14.688   0.0000   0.0000  283.685   14.688  ?   ?   147.191   3.8212 0.000000 3.821210 
1 1 1   -1   -2   19 o  179.850   2.9484  423.206   13.848  427.109   19.499  419.235   19.670  180.504   4.1366  178.820   4.2121 1.684631 5.903666 
1 1 1   -1   -2   21 o  109.508   2.5156  156.873   7.1940  158.559   9.9787  155.048   10.381  110.004   3.4735  108.759   3.6550 1.244804 5.042248 
1 1 1   -1   -2   24 o   62.008   2.5942   50.351   4.2010   48.544   5.5335   52.810   6.4544   60.714   3.5048   63.268   3.9258 -2.553974 5.262680 
1 1 1   -1   -2   25 o   75.236   2.6177   74.177   5.1433   75.020   6.9576   73.161   7.6372   75.553   3.5263   74.449   3.9421 1.103394 5.289154 
1 1 1   -1   -2   26 o   32.554   5.3780   14.465   4.4125   0.0000   0.0000   14.465   4.4125  ?   ?    32.554   5.3780 0.000000 5.377957 
1 1 1   -1   -2   27 o   81.411   2.6481   87.123   5.6301   83.045   7.4511   92.549   8.5954   79.260   3.5997   83.572   3.9383 -4.312164 5.335591 
1 1 1   -1   -2   28 f   33.067   3.3821   14.618   2.8795   16.597   3.6798   11.493   4.6249   35.077   4.0941   28.463   6.3797 6.614222 7.580377 
1 1 1   -1   -2   29 o   33.280   3.3989   14.869   2.9126   15.809   3.8015   13.533   4.5322   34.032   4.3790   30.941   5.8225 3.090439 7.285456 
1 1 1   -1   -2   30 o   17.567   4.9150   4.3480   2.3435   3.5621   2.9117   5.7933   3.9486   16.486   5.6314   20.288   6.5468 -3.802309 8.635592 
1 1 1   -1   -2   31 o   17.269   5.1381   4.2207   2.4887   4.4268   3.2685   3.9364   3.8389   17.904   5.9668   17.622   6.4241 0.2827568 8.767632 
1 1 1   -1   -2   32 o   16.569   5.1816   3.8946   2.4900   4.0521   3.6890   3.7627   3.3747   17.462   6.3078   16.859   6.0399 0.6032066 8.733225 
1 1 1   -1   -1    1 o  320.612   4.1715  1343.45   34.927  1317.40   48.299  1372.01   50.568  317.349   5.8278  323.844   5.9792 -6.495087 8.349531 
1 1 1   -1   -1    2 o  299.162   4.5301  1169.90   35.393  1172.85   43.464  1164.09   60.974  299.457   5.5578  298.097   7.8324 1.360565 9.603932 
1 1 1   -1   -1    4 o  188.862   5.5165  466.497   27.208   0.0000   0.0000  466.497   27.208  ?   ?   188.862   5.5165 0.000000 5.516492 
1 1 1   -1   -1    5 o   63.664   2.5380   52.942   4.2197   0.0000   0.0000   52.942   4.2197  ?   ?    63.664   2.5380 0.000000 2.538028 
1 1 1   -1   -1    6 o  483.146   6.0381  3055.28   76.186  3118.20  110.215  2997.70  105.430  487.487   8.6573  478.032   8.4453 9.455688 12.09429 
1 1 1   -1   -1    7 o   89.861   1.9916  105.477   4.6739  106.870   6.6237  104.095   6.5961   90.438   2.8045   89.256   2.8298 1.182236 3.984101 
1 1 1   -1   -1    8 o   77.811   1.9675   79.090   3.9980   81.656   5.6732   76.559   5.6351   79.047   2.7482   76.539   2.8192 2.508217 3.937063 
1 1 1   -1   -1    9 o  129.809   3.2880  220.253   11.146  220.253   11.146   0.0000   0.0000  129.809   3.2880  ?   ?  0.000000 3.287981 
1 1 1   -1   -1   10 o   90.158   3.0055  106.203   7.0764   0.0000   0.0000  106.203   7.0764  ?   ?    90.158   3.0055 0.000000 3.005471 
1 1 1   -1   -1   11 f  346.949   4.5267  1573.41   41.015  1538.26   56.433  1612.76   59.713  342.888   6.3021  351.069   6.5130 -8.180847 9.062895 
1 1 1   -1   -1   12 o  228.325   4.6243  681.411   27.573  681.411   27.573   0.0000   0.0000  228.325   4.6243  ?   ?  0.000000 4.624280 
1 1 1   -1   -1   13 o  303.639   4.0774  1204.92   32.332  1204.21   45.514  1205.65   45.938  303.419   5.7439  303.596   5.7940 -0.1762390 8.158662 
1 1 1   -1   -1   14 o   79.768   3.2695   83.140   6.8110   0.0000   0.0000   83.140   6.8110  ?   ?    79.768   3.2695 0.000000 3.269538 
1 1 1   -1   -1   15 o  103.126   3.4279  138.995   9.2319   0.0000   0.0000  138.995   9.2319  ?   ?   103.126   3.4279 0.000000 3.427907 
1 1 1   -1   -1   16 o  155.164   2.7049  314.626   10.961  308.693   15.046  321.335   16.000  153.637   3.7499  156.741   3.9087 -3.104065 5.416620 
1 1 1   -1   -1   17 o  102.162   2.3920  136.399   6.3818  135.554   8.7388  137.365   9.3417  101.806   3.2869  102.473   3.4908 -0.6669769 4.794705 
1 1 1   -1   -1   18 o  118.825   2.4918  184.592   7.7326  179.613   10.506  190.476   11.422  117.148   3.4342  120.622   3.6259 -3.474579 4.994074 
1 1 1   -1   -1   19 o  132.171   2.6063  228.467   8.9961  224.617   12.291  232.910   13.202  130.959   3.5939  133.332   3.7916 -2.373093 5.224196 
1 1 1   -1   -1   22 o   59.768   3.8440   47.056   5.9681   0.0000   0.0000   47.056   5.9681  ?   ?    59.768   3.8440 0.000000 3.844018 
1 1 1   -1   -1   23 o   60.048   2.6170   47.200   4.1039   45.070   5.4131   50.080   6.2935   58.508   3.5596   61.633   3.9306 -3.124382 5.302858 
1 1 1   -1   -1   24 o   67.930   2.5968   60.432   4.6068   65.456   6.2891   54.616   6.7670   70.622   3.4100   64.318   4.0494 6.303749 5.293964 
1 1 1   -1   -1   25 o  111.201   4.0476  162.898   11.754   0.0000   0.0000  162.898   11.754  ?   ?   111.201   4.0476 0.000000 4.047628 
1 1 1   -1   -1   26 o   28.419   3.7956   10.839   2.7466   15.129   3.5324   4.2804   4.3677   33.590   4.1127   19.151   6.8703 14.43909 8.007174 
1 1 1   -1   -1   27 f  106.675   2.7174  149.677   7.5702  137.837   9.9238  166.157   11.708  102.043   3.7239  111.918   4.0057 -9.874466 5.469284 
1 1 1   -1   -1   28 o   58.416   2.7936   44.996   4.2617   45.498   5.6048   44.307   6.5616   58.418   3.6928   57.395   4.4114 1.023170 5.753050 
1 1 1   -1   -1   29 o   22.690   4.2396   7.1269   2.4199   8.6837   3.0980   4.6905   3.8755   24.897   4.9390   18.888   6.4956 6.008968 8.160100 
1 1 1   -1   -1   30 o   73.184   2.8156   71.074   5.3812   76.535   7.3975   64.936   7.8421   75.475   3.7531   69.055   4.3711 6.419762 5.761267 
1 1 1   -1   -1   31 o   18.489   5.2988   4.9096   2.6903   5.8804   3.6122   3.7004   4.0315   20.126   6.2322   17.458   6.5435 2.668152 9.036527 
1 1 1   -1   -1   32 o   15.724   5.3926   3.3542   2.6701   4.1034   3.6497   2.4913   3.9167   17.460   6.2785   15.797   6.3021 1.663175 8.895823 
1 1 1   -1    0    1 f  312.890   4.0865  1279.48   33.392  1290.21   47.648  1269.12   46.811  314.059   5.8095  311.486   5.7545 2.572723 8.177076 
1 1 1   -1    0    2 o  385.175   4.8950  1939.69   49.238  2003.83   72.281  1884.15   67.257  391.222   7.0747  379.399   6.7880 11.82239 9.804550 
1 1 1   -1    0    3 o  163.986   2.5346  351.258   10.855  361.667   15.727  341.787   15.001  166.369   3.6197  161.734   3.5515 4.634811 5.071042 
1 1 1   -1    0    4 o  335.527   4.3490  1471.48   38.108  1586.99   58.538  1386.52   50.203  348.241   6.4367  325.560   5.9047 22.68155 8.734833 
1 1 1   -1    0    5 o  396.942   7.1353  2063.20   73.966   0.0000   0.0000  2063.20   73.966  ?   ?   396.942   7.1353 0.000000 7.135269 
1 1 1   -1    0    6 o  224.910   3.1720  660.958   18.631  656.138   26.139  665.935   26.562  224.015   4.4681  225.679   4.5069 -1.663513 6.346347 
1 1 1   -1    0    7 o   66.064   2.7441   57.027   4.7344   0.0000   0.0000   57.027   4.7344  ?   ?    66.064   2.7441 0.000000 2.744116 
1 1 1   -1    0    8 o  105.464   3.0803  145.386   8.4838   0.0000   0.0000  145.386   8.4838  ?   ?   105.464   3.0803 0.000000 3.080284 
1 1 1   -1    0    9 o  362.476   4.6947  1719.13   44.440  1721.11   62.813  1717.14   62.883  362.316   6.6385  361.895   6.6536 0.4212646 9.398927 
1 1 1   -1    0   10 o  156.981   3.6766  322.061   15.073  322.061   15.073   0.0000   0.0000  156.981   3.6766  ?   ?  0.000000 3.676640 
1 1 1   -1    0   11 o   71.477   2.9528   66.740   5.5119   66.740   5.5119   0.0000   0.0000   71.477   2.9528  ?   ?  0.000000 2.952829 
1 1 1   -1    0   12 o  362.108   4.7247  1713.98   44.680  1649.16   60.241  1793.25   66.611  355.025   6.4974  370.163   6.8906 -15.13806 9.470840 
1 1 1   -1    0   13 o  197.617   4.3373  510.449   22.384   0.0000   0.0000  510.449   22.384  ?   ?   197.617   4.3373 0.000000 4.337323 
1 1 1   -1    0   14 o  153.880   2.7009  309.336   10.854  309.591   15.118  309.064   15.592  153.910   3.7612  153.774   3.8826 0.1355133 5.405735 
1 1 1   -1    0   15 o  126.567   2.5240  209.283   8.3426  211.968   11.593  206.400   12.014  127.346   3.4860  125.656   3.6612 1.690216 5.055367 
1 1 1   -1    0   16 o   97.135   3.5218  123.379   8.9337   0.0000   0.0000  123.379   8.9337  ?   ?    97.135   3.5218 0.000000 3.521802 
1 1 1   -1    0   17 o  184.093   2.9882  443.154   14.366  443.645   20.013  442.632   20.634  184.073   4.1633  183.846   4.2977 0.2267151 5.983625 
1 1 1   -1    0   20 o   70.408   2.4551   64.837   4.5143   63.528   5.9907   66.557   6.8670   69.648   3.2937   71.165   3.7077 -1.517181 4.959381 
1 1 1   -1    0   21 o   80.477   2.4913   84.726   5.2360   81.816   6.9044   88.664   8.0325   79.024   3.3456   82.230   3.7405 -3.206650 5.018367 
1 1 1   -1    0   22 o   80.338   2.5285   84.453   5.3049   79.239   6.9782   91.593   8.1656   77.749   3.4368   83.561   3.7419 -5.811745 5.080674 
1 1 1   -1    0   23 o  172.202   3.0342  388.566   13.645  384.985   18.721  392.625   19.930  171.135   4.1888  172.760   4.4175 -1.625244 6.087724 
1 1 1   -1    0   24 f  107.881   3.9966  153.072   11.260   0.0000   0.0000  153.072   11.260  ?   ?   107.881   3.9966 0.000000 3.996633 
1 1 1   -1    0   25 o   37.960   3.2197   19.061   3.1618   19.091   3.9590   19.008   5.2537   37.846   4.0695   37.444   5.5399 0.4023590 6.873981 
1 1 1   -1    0   26 o   63.595   2.7842   53.133   4.6241   64.658   6.4028   40.569   6.6852   70.030   3.5010   55.073   4.6929 14.95699 5.854950 
1 1 1   -1    0   27 o   22.358   4.2221   6.8574   2.3749   4.8229   2.8801   11.179   4.1976   18.743   5.5150   28.266   5.8781 -9.522909 8.060216 
1 1 1   -1    0   28 o   57.888   2.8463   44.230   4.3030   43.684   5.7045   44.950   6.5542   57.158   3.8439   57.786   4.3756 -0.6280174 5.824222 
1 1 1   -1    0   29 o   24.838   4.2118   8.5114   2.6344   8.5243   3.2825   8.4883   4.4161   24.536   5.2792   24.164   6.7422 0.3722801 8.563122 
1 1 1   -1    0   30 o   32.953   3.7046   14.766   3.1328   12.840   3.9223   18.159   5.2066   30.144   5.1685   35.660   5.7894 -5.516428 7.760878 
1 1 1   -1    0   31 o   51.805   4.7755   37.398   6.3881   0.0000   0.0000   37.398   6.3881  ?   ?    51.805   4.7755 0.000000 4.775530 
1 1 1   -1    0   32 o   21.804   5.3819   7.0257   3.0460   11.490   4.2806   2.4468   4.3354   27.632   6.0956   16.160   6.5654 11.47218 8.958866 
1 1 1   -1    1    1 o  274.568   3.6773  985.093   26.368  1012.18   38.341  960.787   36.321  278.212   5.2771  271.068   5.1307 7.143921 7.360209 
1 1 1   -1    1    2 o  149.456   2.4270  291.761   9.4727  283.596   13.124  300.638   13.686  147.328   3.4112  151.688   3.4549 -4.360809 4.855118 
1 1 1   -1    1    3 f  112.841   2.1424  166.305   6.3133  173.058   9.1455  160.157   8.7258  115.095   3.0427  110.723   3.0177 4.372726 4.285380 
1 1 1   -1    1    5 o  295.087   5.5521  1139.06   42.786   0.0000   0.0000  1139.06   42.786  ?   ?   295.087   5.5521 0.000000 5.552132 
1 1 1   -1    1    6 o  279.298   3.7596  1019.64   27.422  1014.24   38.577  1025.15   38.989  278.416   5.3057  279.907   5.3337 -1.490997 7.523203 
1 1 1   -1    1    7 o  118.949   2.2642  184.845   7.0335  176.546   9.6615  194.202   10.259  116.219   3.1833  121.891   3.2229 -5.671730 4.529949 
1 1 1   -1    1    8 o  157.000   3.6796  322.321   15.087  322.321   15.087   0.0000   0.0000  157.000   3.6796  ?   ?  0.000000 3.679594 
1 1 1   -1    1    9 o   86.470   2.1409   97.670   4.8346   98.101   6.8192   97.235   6.8553   86.644   3.0137   86.259   3.0432 0.3840408 4.282906 
1 1 1   -1    1   10 o  314.589   4.1908  1293.60   34.430  1307.23   49.184  1280.51   48.213  316.075   5.9585  312.834   5.9014 3.240601 8.386319 
1 1 1   -1    1   11 o  574.881   7.1512  4325.90  107.362  4321.51  151.475  4330.33  152.194  573.894   10.107  574.469   10.145 -0.5749512 14.31996 
1 1 1   -1    1   12 o  263.810   3.7005  909.370   25.495  864.055   34.091  966.872   38.403  257.076   5.0779  271.918   5.4079 -14.84207 7.418229 
1 1 1   -1    1   13 o  355.646   6.6126  1655.63   61.416  1655.63   61.416   0.0000   0.0000  355.646   6.6126  ?   ?  0.000000 6.612575 
1 1 1   -1    1   15 o   84.905   3.5489   94.239   7.8691   0.0000   0.0000   94.239   7.8691  ?   ?    84.905   3.5489 0.000000 3.548945 
1 1 1   -1    1   18 f  177.978   2.9811  414.421   13.856  409.387   19.124  419.985   20.104  176.734   4.1434  178.982   4.3011 -2.247116 5.972241 
1 1 1   -1    1   19 o  104.344   2.5286  142.394   6.8903  141.839   9.4151  143.035   10.111  104.068   3.4643  104.483   3.7055 -0.4151993 5.072681 
1 1 1   -1    1   20 o  133.438   2.7016  232.980   9.4144  235.901   13.055  229.815   13.589  134.147   3.7265  132.376   3.9308 1.770874 5.416455 
1 1 1   -1    1   21 o   73.408   2.5557   70.507   4.8995   68.475   6.4898   73.199   7.4714   72.283   3.4379   74.603   3.8480 -2.319771 5.160082 
1 1 1   -1    1   22 o   98.360   2.6167  126.623   6.7214  128.195   9.1773  124.804   9.8716   98.871   3.5543   97.515   3.8763 1.356003 5.259160 
1 1 1   -1    1   23 o   40.569   3.1528   21.706   3.3141   23.335   4.2850   19.281   5.2282   41.958   3.9573   37.826   5.4498 4.131958 6.735060 
1 1 1   -1    1   24 o   42.574   3.0307   23.891   3.3476   24.009   4.2979   23.709   5.3377   42.547   3.9118   42.083   4.9515 0.4642715 6.310335 
1 1 1   -1    1   25 o   50.756   2.9279   33.929   3.8645   33.500   5.0433   34.539   6.0146   50.273   3.8711   50.904   4.5731 -0.6310616 5.991569 
1 1 1   -1    1   26 o   32.464   3.4974   14.064   2.9183   11.691   3.6388   18.342   4.8857   29.235   4.9423   36.698   5.2473 -7.463251 7.208371 
1 1 1   -1    1   27 o   90.774   2.7239  108.497   6.4573  106.761   8.5840  110.760   9.8005   89.744   3.6626   91.231   4.1135 -1.487137 5.507785 
1 1 1   -1    1   28 o   84.032   2.7877   93.229   6.1176   90.751   8.0974   96.526   9.3379   82.537   3.7566   84.908   4.2112 -2.370338 5.643300 
1 1 1   -1    1   29 o   36.199   3.4606   17.639   3.2316   17.549   4.1470   17.778   5.1566   35.727   4.5478   35.447   5.7688 0.2797432 7.345863 
1 1 1   -1    1   30 o   72.212   2.9257   69.425   5.5174   79.527   7.7508   59.047   7.8559   76.640   3.8853   65.525   4.6205 11.11501 6.036888 
1 1 1   -1    1   31 o   27.156   4.6004   10.435   3.1461   8.1129   4.3149   13.070   4.5968   23.115   6.7358   29.670   6.1353 -6.554430 9.111167 
1 1 1   -1    1   32 o   18.137   5.5227   4.8214   2.8509   3.9963   3.8121   5.8685   4.2943   17.350   6.3899   19.912   6.8382 -2.561775 9.359056 
1 1 1   -1    2    1 o  194.311   2.8736  493.229   14.582  467.342   19.642  525.011   21.764  189.105   3.9774  200.425   4.1581 -11.32043 5.754114 
1 1 1   -1    2    2 o  222.005   3.1544  643.905   18.288  636.299   25.590  651.845   26.146  220.633   4.4413  223.310   4.4834 -2.676788 6.310770 
1 1 1   -1    2    3 o  267.125   3.6317  932.390   25.335  913.619   35.031  952.975   36.683  264.334   5.0747  269.958   5.2033 -5.623932 7.268181 
1 1 1   -1    2    4 o  250.573   4.9112  820.959   32.138  820.959   32.138   0.0000   0.0000  250.573   4.9112  ?   ?  0.000000 4.911170 
1 1 1   -1    2    5 o  189.845   2.8635  470.868   14.197  476.588   20.294  465.385   19.868  190.942   4.0698  188.686   4.0320 2.255737 5.728848 
1 1 1   -1    2    6 o  102.742   2.1717  137.890   5.8268  134.385   8.1428  141.569   8.3416  101.407   3.0748  104.082   3.0689 -2.675583 4.344193 
1 1 1   -1    2    7 f   98.865   3.0724  127.758   7.9326   0.0000   0.0000  127.758   7.9326  ?   ?    98.865   3.0724 0.000000 3.072405 
1 1 1   -1    2    8 o  126.787   2.3880  210.021   7.9069  201.115   10.850  220.105   11.546  124.036   3.3497  129.757   3.4073 -5.721367 4.778093 
1 1 1   -1    2    9 o  606.409   7.5290  4821.49  119.233  4892.93  171.674  4754.91  165.725  609.572   10.784  601.018   10.559 8.554260 15.09244 
1 1 1   -1    2   10 o   69.353   3.1773   62.838   5.7546   0.0000   0.0000   62.838   5.7546  ?   ?    69.353   3.1773 0.000000 3.177288 
1 1 1   -1    2   11 o  421.546   5.4041  2323.60   59.493  2291.90   82.713  2357.59   85.634  418.379   7.5703  424.309   7.7280 -5.929596 10.81811 
1 1 1   -1    2   12 o  426.923   5.4815  2383.67   61.115  2398.37   86.928  2369.30   85.939  427.897   7.7790  425.303   7.7375 2.594147 10.97185 
1 1 1   -1    2   13 o  247.962   3.5714  803.470   23.127  789.198   31.939  819.201   33.532  245.661   4.9784  250.276   5.1304 -4.614441 7.148761 
1 1 1   -1    2   16 o   35.948   2.9554   17.009   2.7499   17.989   3.6481   15.718   4.1849   36.879   3.8443   34.308   4.8024 2.570694 6.151553 
1 1 1   -1    2   17 o  208.370   3.2615  568.087   17.748  567.981   24.774  568.199   25.438  208.150   4.5575  208.167   4.6793 -0.1779175E-01 6.531997 
1 1 1   -1    2   18 o  147.980   2.7909  286.456   10.785  289.131   15.044  283.627   15.470  148.544   3.8781  147.103   4.0271 1.440750 5.590811 
1 1 1   -1    2   19 o  191.993   3.1545  482.578   15.816  491.002   22.363  474.148   22.372  193.417   4.4274  190.051   4.5076 3.366302 6.318234 
1 1 1   -1    2   20 o  201.410   3.2466  531.342   17.077  528.705   23.669  534.205   24.662  200.619   4.5176  201.615   4.6839 -0.9957428 6.507494 
1 1 1   -1    2   21 o  164.180   2.9767  352.976   12.763  354.214   17.639  351.616   18.489  164.256   4.1121  163.605   4.3275 0.6511383 5.969612 
1 1 1   -1    2   22 o   48.496   2.8697   30.909   3.6183   27.137   4.6445   36.732   5.7711   45.289   3.9669   52.702   4.2287 -7.413109 5.798145 
1 1 1   -1    2   23 o   59.449   2.8087   46.307   4.3606   41.265   5.6500   53.735   6.8577   55.898   3.8948   63.780   4.1395 -7.882027 5.683743 
1 1 1   -1    2   24 o   94.480   2.7199  117.014   6.7110  116.237   8.9726  118.001   10.110   94.018   3.6544   94.645   4.0905 -0.6267166 5.485125 
1 1 1   -1    2   25 o   50.580   2.9170   33.711   3.8367   32.124   4.9048   36.214   6.1584   49.203   3.8477   52.097   4.5727 -2.893379 5.976195 
1 1 1   -1    2   26 o   8.5223   3.9272  -1.5406   2.0249  -1.5447   2.4645  -1.5320   3.5524   9.6594   4.4066   12.055   5.4149 -2.395332 6.981340 
1 1 1   -1    2   27 f   89.546   2.7553  105.674   6.4433   97.078   8.2711  118.943   10.276   85.511   3.7038   94.446   4.1664 -8.935059 5.574697 
1 1 1   -1    2   28 f   17.103   5.0646   4.0464   2.4222   3.3765   2.9938   5.3160   4.1215   16.374   5.7046   19.890   6.7004 -3.515984 8.799934 
1 1 1   -1    2   29 o   8.7559   4.0445  -1.6194   2.1668  -2.0520   2.7112  -0.8545   3.6048   9.7322   4.5056   12.483   5.5408 -2.751111 7.141469 
1 1 1   -1    2   30 o   23.030   4.6511   7.5169   2.7010   7.7274   3.4422   7.1795   4.3570   22.992   5.7482   22.041   6.8479 0.9510155 8.940670 
1 1 1   -1    2   32 o   14.900   5.5834   2.7011   2.9348   5.9270   4.3797   0.0721   3.9538   19.949   6.9027   13.488   5.9013 6.460547 9.081409 
1 1 1   -1    3    1 o  374.383   4.8167  1832.46   47.094  1919.03   70.140  1761.39   63.548  382.859   7.0150  366.848   6.6332 16.01089 9.654561 
1 1 1   -1    3    2 o  442.063   5.5816  2555.97   64.437  2591.16   92.641  2523.00   89.685  444.710   7.9769  438.850   7.8255 5.859985 11.17447 
1 1 1   -1    3    3 o  316.955   4.1855  1313.10   34.645  1259.85   46.828  1377.48   51.494  310.321   5.7782  324.452   6.0773 -14.13101 8.385827 
1 1 1   -1    3    4 o  378.400   4.8728  1872.61   48.153  1932.71   70.626  1820.40   65.824  384.098   7.0409  372.818   6.7607 11.27972 9.761190 
1 1 1   -1    3    5 o  187.206   2.8633  457.929   13.999  448.522   19.452  468.035   20.161  185.213   4.0216  189.195   4.0804 -3.982178 5.729176 
1 1 1   -1    3    6 o   82.180   2.1320   88.227   4.5756   89.592   6.5185   86.901   6.4243   82.794   3.0148   81.540   3.0169 1.253220 4.265028 
1 1 1   -1    3    7 o   92.261   2.2046  111.205   5.3117  108.304   7.4623  114.184   7.5625   91.025   3.1392   93.465   3.0983 -2.439651 4.410653 
1 1 1   -1    3    8 o  147.262   2.5831  283.329   9.9342  280.191   13.951  286.557   14.150  146.404   3.6488  148.057   3.6595 -1.653259 5.167752 
1 1 1   -1    3    9 o  127.929   3.5003  213.855   11.694   0.0000   0.0000  213.855   11.694  ?   ?   127.929   3.5003 0.000000 3.500267 
1 1 1   -1    3   10 o  164.376   3.9527  353.078   16.968   0.0000   0.0000  353.078   16.968  ?   ?   164.376   3.9527 0.000000 3.952681 
1 1 1   -1    3   11 o  567.429   7.0896  4214.81  105.057  4120.92  144.460  4320.21  153.059  560.414   9.8706  573.705   10.216 -13.29175 14.20540 
1 1 1   -1    3   14 o  264.118   5.3733  913.174   37.062   0.0000   0.0000  913.174   37.062  ?   ?   264.118   5.3733 0.000000 5.373315 
1 1 1   -1    3   16 o  201.325   3.2011  530.144   16.830  524.185   23.334  536.607   24.298  200.031   4.4669  202.367   4.5977 -2.336563 6.410278 
1 1 1   -1    3   17 o   72.889   3.7689   69.767   7.1496   0.0000   0.0000   69.767   7.1496  ?   ?    72.889   3.7689 0.000000 3.768863 
1 1 1   -1    3   18 o   72.869   2.5583   69.447   4.8684   68.719   6.6105   70.310   7.1967   72.436   3.4945   73.154   3.7800 -0.7182617 5.147777 
1 1 1   -1    3   19 o  183.214   3.1040  439.503   14.852  447.630   21.017  431.397   20.990  184.657   4.3582  181.261   4.4341 3.396255 6.217354 
1 1 1   -1    3   20 o   87.054   2.5842   99.160   5.8751   99.260   7.9390   99.038   8.7352   87.024   3.4933   86.891   3.8495 0.1322250 5.198230 
1 1 1   -1    3   21 o   93.146   2.6283  113.556   6.3935  109.422   8.4559  119.074   9.7692   91.348   3.5446   95.246   3.9275 -3.897835 5.290532 
1 1 1   -1    3   22 o  217.436   3.4441  620.208   19.557  621.617   27.245  618.710   28.089  217.209   4.8030  216.634   4.9649 0.5749969 6.907936 
1 1 1   -1    3   23 o   56.212   2.8421   41.520   4.1587   40.429   5.4216   43.079   6.4819   55.333   3.7744   57.018   4.3867 -1.685081 5.786967 
1 1 1   -1    3   24 o  101.380   2.8064  134.820   7.4302  143.126   10.197  125.418   10.849  104.271   3.7447   97.491   4.2612 6.779556 5.672787 
1 1 1   -1    3   25 o   91.841   2.7825  110.813   6.6737  112.210   8.9827  109.092   9.9705   92.194   3.7309   90.770   4.2061 1.424088 5.622379 
1 1 1   -1    3   26 o   46.357   3.2251   28.503   3.8800   28.803   4.9654   28.033   6.2178   46.370   4.1440   45.363   5.3516 1.006603 6.768474 
1 1 1   -1    3   27 o   20.553   4.7963   5.9046   2.5274   3.0060   3.1128   11.512   4.3297   16.020   5.7932   28.524   6.0024 -12.50393 8.342085 
1 1 1   -1    3   28 o   52.996   3.0677   37.401   4.2276   38.686   5.6038   35.704   6.4406   53.526   4.0386   51.019   4.8940 2.507133 6.345185 
1 1 1   -1    3   30 o   46.010   4.7728   29.575   5.6513   29.575   5.6513   0.0000   0.0000   46.010   4.7728  ?   ?  0.000000 4.772766 
1 1 1   -1    3   31 o   8.6774   4.1708  -3.6686   2.7616   3.2266   4.0503  -9.6587   3.7751   16.654   6.4796   8.3029   4.1538 8.351154 7.696673 
1 1 1   -1    4    1 o  190.439   2.8902  473.790   14.374  470.997   20.255  476.625   20.402  189.830   4.0857  190.961   4.0911 -1.130524 5.781833 
1 1 1   -1    4    2 o  238.963   3.3745  746.170   21.059  747.566   29.868  744.791   29.696  239.100   4.7833  238.658   4.7646 0.4429474 6.751402 
1 1 1   -1    4    3 o  365.706   4.7422  1749.16   45.291  1689.81   61.607  1818.96   66.811  359.183   6.5678  372.603   6.8661 -13.41968 9.501505 
1 1 1   -1    4    5 o  250.381   3.5177  819.665   23.001  813.248   32.248  826.311   32.817  249.239   4.9545  251.227   5.0019 -1.987579 7.040318 
1 1 1   -1    4    6 o  143.168   2.5547  267.831   9.5516  276.806   13.811  259.603   13.224  145.495   3.6349  140.903   3.5937 4.591187 5.111505 
1 1 1   -1    4    7 o   67.246   2.1954   59.073   3.8554   53.474   5.3306   65.213   5.5827   63.965   3.1911   70.641   3.0262 -6.676067 4.397837 
1 1 1   -1    4    8 o  106.290   2.3684  147.574   6.5742  144.656   9.2427  150.561   9.3529  105.215   3.3638  107.342   3.3365 -2.126312 4.737821 
1 1 1   -1    4    9 o   80.540   2.3046   84.724   4.8473   92.064   6.9991   77.959   6.7197   83.946   3.1926   77.246   3.3310 6.699867 4.613948 
1 1 1   -1    4   12 o  323.775   4.3817  1370.48   37.049  1292.31   48.995  1474.88   56.618  314.243   5.9703  335.644   6.4593 -21.40067 8.795794 
1 1 1   -1    4   13 o  283.325   3.9741  1049.47   29.405  1020.51   40.346  1082.28   42.946  279.228   5.5328  287.531   5.7193 -8.303223 7.957514 
1 1 1   -1    4   16 o  151.372   2.8379  299.660   11.219  293.392   15.440  306.671   16.328  149.672   3.9501  153.005   4.0864 -3.333374 5.683466 
1 1 1   -1    4   17 o  173.804   3.0095  395.286   13.660  372.641   18.229  424.292   20.630  168.592   4.1402  179.851   4.3923 -11.25960 6.036049 
1 1 1   -1    4   18 o  168.228   2.9829  370.411   13.105  383.639   18.803  357.915   18.274  171.007   4.2103  165.169   4.2366 5.837601 5.972875 
1 1 1   -1    4   19 o   85.643   2.6236   95.971   5.8679   96.647   8.1122   95.230   8.4981   85.865   3.6177   85.214   3.8187 0.6505585 5.260249 
1 1 1   -1    4   20 o   71.850   2.6643   67.564   4.9993   67.461   6.7651   67.689   7.4203   71.633   3.6281   71.705   3.9782 -0.7197571E-01 5.384156 
1 1 1   -1    4   21 o   82.427   2.6850   88.947   5.7797   92.250   7.9505   85.247   8.4168   83.853   3.6306   80.567   4.0003 3.286438 5.402230 
1 1 1   -1    4   22 o   87.574   2.7302  100.463   6.2439   95.013   8.2458  107.789   9.5596   85.049   3.7125   90.537   4.0431 -5.488052 5.489055 
1 1 1   -1    4   23 o   81.020   2.8036   86.061   5.9320   78.710   7.6771   96.953   9.3448   77.351   3.8005   85.783   4.1713 -8.432312 5.643014 
1 1 1   -1    4   24 o   69.366   2.8335   63.164   5.1329   60.971   6.7260   66.222   7.9429   67.903   3.8083   70.649   4.3259 -2.746468 5.763406 
1 1 1   -1    4   25 o   61.164   2.9972   49.257   4.7875   45.490   6.1838   54.894   7.5639   58.437   4.0776   64.071   4.5501 -5.633656 6.109874 
1 1 1   -1    4   26 o   55.672   3.1005   41.058   4.4899   45.463   5.8668   34.831   6.9753   58.364   3.8711   50.529   5.3682 7.834377 6.618389 
1 1 1   -1    4   28 f   49.456   3.2687   32.738   4.1979   32.925   5.5184   32.482   6.4675   49.144   4.3446   48.376   5.2009 0.7672005 6.776803 
1 1 1   -1    4   29 o   12.400   4.9385   1.2618   2.4014   4.4774   3.0855  -3.6778   3.8242   17.889   5.7888   10.932   5.1545 6.956351 7.751025 
1 1 1   -1    4   30 o   39.388   3.8261   21.313   3.8860   23.704   5.5634   19.034   5.4304   40.633   5.3748   35.969   5.9919 4.664234 8.049313 
1 1 1   -1    4   31 o   39.873   4.1164   22.177   4.2247   27.958   6.0118   16.537   5.9381   43.896   5.3552   32.311   7.2192 11.58556 8.988622 
1 1 1   -1    5    1 o  281.342   3.8354  1034.73   28.180  1061.53   41.001  1010.73   38.795  284.791   5.5129  277.913   5.3453 6.878510 7.678805 
1 1 1   -1    5    2 o  174.217   2.7972  396.588   12.727  393.557   17.914  399.676   18.083  173.492   3.9539  174.835   3.9605 -1.343018 5.596351 
1 1 1   -1    5    3 o  203.046   3.0673  538.854   16.265  516.320   22.158  565.183   23.951  198.665   4.2708  207.840   4.4126 -9.174896 6.140933 
1 1 1   -1    5    4 o   85.433   2.2413   95.359   5.0006   91.845   7.0620   98.894   7.0820   83.819   3.2262   86.980   3.1178 -3.160149 4.486489 
1 1 1   -1    5    5 o   80.447   2.2413   84.551   4.7087  101.256   7.2767   72.516   6.1762   88.013   3.1659   74.482   3.1752 13.53065 4.483823 
1 1 1   -1    5    6 o  233.629   4.7928  714.142   29.243   0.0000   0.0000  714.142   29.243  ?   ?   233.629   4.7928 0.000000 4.792841 
1 1 1   -1    5    7 o  175.242   2.8667  401.208   13.119  403.102   18.630  399.345   18.478  175.608   4.0623  174.788   4.0480 0.8197021 5.734870 
1 1 1   -1    5    9 o  181.439   5.7174  430.549   27.091  430.549   27.091   0.0000   0.0000  181.439   5.7174  ?   ?  0.000000 5.717368 
1 1 1   -1    5   10 o  208.614   3.2385  568.586   17.643  571.732   25.068  565.498   24.837  209.131   4.5900  207.989   4.5725 1.142456 6.478901 
1 1 1   -1    5   11 o  272.546   3.8632  970.813   27.497  973.073   39.061  968.594   38.714  272.738   5.4840  272.113   5.4479 0.6251831 7.730085 
1 1 1   -1    5   12 o  354.913   4.7289  1647.49   43.830  1600.40   59.983  1701.43   64.203  349.538   6.5711  360.358   6.8222 -10.82022 9.472158 
1 1 1   -1    5   13 o   79.891   2.6007   83.396   5.4260   81.372   7.5160   85.600   7.8413   78.890   3.6481   80.912   3.7109 -2.021858 5.203794 
1 1 1   -1    5   14 o  156.892   4.1023  322.134   16.808   0.0000   0.0000  322.134   16.808  ?   ?   156.892   4.1023 0.000000 4.102295 
1 1 1   -1    5   15 o  136.486   3.9436  243.910   14.056   0.0000   0.0000  243.910   14.056  ?   ?   136.486   3.9436 0.000000 3.943552 
1 1 1   -1    5   16 o   42.441   2.9699   23.681   3.2710   27.190   4.5613   19.967   4.6932   45.391   3.8854   38.723   4.7399 6.668167 6.128857 
1 1 1   -1    5   17 o  211.191   3.3471  584.063   18.460  610.276   26.876  560.650   25.400  215.560   4.7742  206.626   4.7072 8.933609 6.704487 
1 1 1   -1    5   18 o  142.450   2.8263  265.583   10.514  263.804   14.595  267.502   15.160  141.817   3.9408  142.787   4.0654 -0.9700317 5.661983 
1 1 1   -1    5   19 o   94.816   2.6827  117.659   6.6427  117.421   9.1128  117.929   9.7036   94.624   3.6877   94.802   3.9194 -0.1777344 5.381508 
1 1 1   -1    5   20 o  123.430   2.7951  199.472   9.0098  199.901   12.425  198.997   13.084  123.411   3.8552  123.096   4.0701 0.3155670 5.606096 
1 1 1   -1    5   21 o   92.489   2.7416  112.033   6.6221  111.063   9.0035  113.176   9.7740   91.968   3.7487   92.798   4.0331 -0.8298035 5.506218 
1 1 1   -1    5   22 o  131.248   2.9093  225.839   9.9717  217.489   13.417  236.142   14.904  128.569   3.9960  133.900   4.2622 -5.330368 5.842439 
1 1 1   -1    5   23 o   67.557   2.9368   59.896   5.1813   60.463   6.9250   59.176   7.8093   67.628   3.9381   66.776   4.5044 0.8520203 5.983170 
1 1 1   -1    5   24 f   94.152   2.8785  116.506   7.0778  122.712   9.7237  109.512   10.322   96.377   3.8634   90.905   4.3479 5.471779 5.816361 
1 1 1   -1    5   26 o   92.958   2.9135  114.126   7.0729  109.540   9.3739  120.189   10.777   90.637   3.9602   94.735   4.3562 -4.097572 5.887252 
1 1 1   -1    5   27 o   56.155   3.2006   42.048   4.6742   43.033   6.1406   40.691   7.2077   56.395   4.1995   54.363   5.1377 2.031673 6.635667 
1 1 1   -1    5   28 f   29.524   4.3525   12.074   3.2552   12.701   4.2337   11.167   5.0911   29.753   5.6554   27.273   7.0843 2.480040 9.064813 
1 1 1   -1    5   29 o   19.961   5.4566   5.8040   2.9259   8.3900   3.9218   2.5576   4.3941   23.710   6.2464   16.527   6.6465 7.183523 9.121047 
1 1 1   -1    5   31 o   24.118   5.6162   8.7570   3.4713   12.953   5.1183   5.1828   4.7239   28.580   6.9294   19.087   7.0971 9.492126 9.918943 
1 1 1   -1    6    1 o  130.597   2.4853  222.855   8.4765  211.546   11.666  235.502   12.337  127.198   3.5120  134.207   3.5200 -7.008781 4.972351 
1 1 1   -1    6    2 o   61.742   2.2172   49.804   3.5751   47.783   5.1589   51.671   4.9589   60.367   3.2847   62.874   3.0201 -2.506363 4.462121 
1 1 1   -1    6    3 f  134.917   2.5324  237.847   8.9226  227.589   12.355  249.029   12.900  131.930   3.5860  138.004   3.5792 -6.074615 5.066557 
1 1 1   -1    6    4 o   97.950   2.3591  125.344   6.0345  121.810   8.5619  128.832   8.5065   96.532   3.3963   99.278   3.2810 -2.746956 4.722230 
1 1 1   -1    6    7 o  283.517   3.9340  1050.43   29.128  1045.33   41.010  1055.62   41.378  282.716   5.5545  284.102   5.5770 -1.386688 7.871198 
1 1 1   -1    6    8 o  472.435   6.0082  2919.65   74.127  2899.95  104.047  2939.95  105.635  470.421   8.4693  473.639   8.5401 -3.218506 12.02762 
1 1 1   -1    6    9 f  207.865   3.2339  564.508   17.555  565.278   24.873  563.745   24.780  207.947   4.5802  207.665   4.5692 0.2816315 6.469597 
1 1 1   -1    6   10 o  158.429   4.1015  328.076   16.970   0.0000   0.0000  328.076   16.970  ?   ?   158.429   4.1015 0.000000 4.101487 
1 1 1   -1    6   11 o  264.093   3.7941  911.650   26.168  935.909   37.945  889.651   36.134  267.438   5.4330  260.758   5.3062 6.680145 7.594310 
1 1 1   -1    6   12 o  218.595   3.3828  624.602   19.311  637.230   27.795  612.819   26.850  220.673   4.8230  216.412   4.7508 4.261246 6.769861 
1 1 1   -1    6   13 o  199.946   4.6023  523.414   24.032   0.0000   0.0000  523.414   24.032  ?   ?   199.946   4.6023 0.000000 4.602313 
1 1 1   -1    6   14 o  122.898   2.7302  197.464   8.7625  199.967   12.499  195.046   12.288  123.597   3.8724  122.068   3.8545 1.529037 5.463794 
1 1 1   -1    6   15 o   86.285   3.8662   97.524   8.7120   0.0000   0.0000   97.524   8.7120  ?   ?    86.285   3.8662 0.000000 3.866234 
1 1 1   -1    6   16 o  103.701   2.6574  140.669   7.1968  147.293   10.264  134.264   10.094  106.026   3.7069  101.217   3.8186 4.808685 5.321877 
1 1 1   -1    6   17 o  235.422   3.6119  726.360   22.206  751.034   32.258  704.135   30.615  238.929   5.1697  231.383   5.0665 7.546234 7.238477 
1 1 1   -1    6   18 o   86.879   2.7006   98.783   6.1274   93.094   8.2551  105.763   9.1438   84.250   3.7519   89.785   3.8997 -5.534294 5.411516 
1 1 1   -1    6   19 o   95.311   2.7536  118.926   6.8540  116.327   9.2225  122.132   10.244   94.160   3.7505   96.441   4.0673 -2.280289 5.532543 
1 1 1   -1    6   20 o  129.153   2.8917  218.498   9.7534  227.315   13.777  209.638   13.810  131.541   4.0105  126.289   4.1873 5.252632 5.798037 
1 1 1   -1    6   21 o   94.166   4.2585  116.739   10.472   0.0000   0.0000  116.739   10.472  ?   ?    94.166   4.2585 0.000000 4.258510 
1 1 1   -1    6   22 o  169.387   3.2117  376.743   14.207  414.886   20.984  344.461   19.305  177.266   4.5329  161.505   4.5771 15.76180 6.441831 
1 1 1   -1    6   24 o  126.111   2.9962  209.468   9.8678  216.903   13.642  201.310   14.291  127.858   4.0857  122.995   4.4490 4.862686 6.040478 
1 1 1   -1    6   25 o   19.700   5.2554   5.4233   2.7537   7.0947   3.4363   2.4234   4.6036   22.431   5.8171   17.182   6.8395 5.248573 8.978705 
1 1 1   -1    6   26 o   28.717   4.3084   11.300   3.1314   8.9354   3.9576   15.259   5.1207   24.972   6.1169   32.757   6.2133 -7.784569 8.719098 
1 1 1   -1    6   27 o   50.548   3.2930   34.224   4.3233   33.084   5.6828   35.790   6.6611   49.179   4.4737   50.836   5.0857 -1.657505 6.773338 
1 1 1   -1    6   28 o   49.120   3.4009   32.548   4.3357   34.117   5.7651   30.506   6.5785   49.717   4.4886   46.349   5.5449 3.368240 7.133996 
1 1 1   -1    6   29 o   36.611   3.9760   18.524   3.7404   22.174   5.2885   14.872   5.2908   39.312   5.2852   31.247   6.6857 8.064436 8.522459 
1 1 1   -1    6   30 o   35.889   6.3458   19.594   5.7301   19.594   5.7301   0.0000   0.0000   35.889   6.3458  ?   ?  0.000000 6.345784 
1 1 1   -1    7    1 o  187.521   2.9931  459.569   14.658  447.026   20.329  473.150   21.153  184.864   4.2109  190.185   4.2590 -5.321075 5.989234 
1 1 1   -1    7    2 o   98.954   4.8881  128.138   12.632  128.138   12.632   0.0000   0.0000   98.954   4.8881  ?   ?  0.000000 4.888087 
1 1 1   -1    7    4 o  240.000   3.5229  752.723   22.080  717.929   30.010  793.793   32.604  234.299   4.9045  246.354   5.0678 -12.05544 7.052472 
1 1 1   -1    7    5 o  176.540   2.9690  407.154   13.688  425.913   20.321  391.571   18.521  180.512   4.3106  173.090   4.0972 7.421890 5.947133 
1 1 1   -1    7    6 o   96.894   2.5652  122.630   6.4910  119.226   9.4253  125.701   8.9523   95.521   3.7783   98.085   3.4949 -2.564514 5.146881 
1 1 1   -1    7    8 o  393.686   5.1541  2026.77   52.990  1965.41   72.315  2097.93   77.873  387.417   7.1475  400.216   7.4507 -12.79904 10.32474 
1 1 1   -1    7    9 o  308.733   4.2365  1245.98   34.157  1244.45   48.260  1247.52   48.352  308.372   5.9926  308.751   5.9967 -0.3791199 8.477684 
1 1 1   -1    7   10 o   92.295   2.6091  111.284   6.2887   99.434   8.5103  125.539   9.3338   87.219   3.7363   98.005   3.6469 -10.78516 5.221049 
1 1 1   -1    7   11 o  156.118   2.8932  318.500   11.796  315.637   16.570  321.441   16.796  155.356   4.0842  156.776   4.1022 -1.420639 5.788669 
1 1 1   -1    7   12 o  153.689   2.8840  308.742   11.575  304.328   16.164  313.388   16.583  152.509   4.0585  154.759   4.1032 -2.249969 5.771292 
1 1 1   -1    7   13 o   66.632   2.7032   58.041   4.7039   60.577   6.7142   55.597   6.5922   67.927   3.8002   65.056   3.8981 2.870621 5.443950 
1 1 1   -1    7   14 o  205.779   3.3156  554.185   17.818  549.407   24.980  559.135   25.423  204.660   4.6738  206.455   4.7152 -1.795670 6.639104 
1 1 1   -1    7   15 o   38.206   4.4780   19.414   4.3832   19.414   4.3832   0.0000   0.0000   38.206   4.4780  ?   ?  0.000000 4.477962 
1 1 1   -1    7   16 o   86.025   2.7037   96.825   6.0741   95.619   8.4557   98.109   8.7311   85.405   3.7912   86.503   3.8650 -1.098228 5.413950 
1 1 1   -1    7   17 o   89.268   2.7235  104.292   6.3492  100.550   8.6896  108.576   9.2997   87.557   3.8003   90.972   3.9144 -3.414993 5.455720 
1 1 1   -1    7   18 o   92.968   2.7853  113.153   6.7625  111.162   9.2636  115.425   9.8947   92.036   3.8541   93.761   4.0410 -1.725250 5.584264 
1 1 1   -1    7   19 o   81.505   2.8242   86.999   6.0114   88.449   8.3063   85.404   8.7110   82.075   3.8753   80.511   4.1572 1.563721 5.683309 
1 1 1   -1    7   20 o  126.572   2.9585  209.982   9.7791  205.587   13.243  215.252   14.502  125.034   4.0557  127.873   4.3427 -2.839195 5.942022 
1 1 1   -1    7   22 o  132.662   3.0222  231.136   10.470  238.046   14.621  223.862   15.001  134.281   4.1692  130.133   4.4142 4.147858 6.071855 
1 1 1   -1    7   23 o   60.035   3.1503   47.591   4.9219   46.007   6.5012   49.718   7.5336   58.753   4.2662   60.937   4.7721 -2.184010 6.401023 
1 1 1   -1    7   24 o   88.939   2.9663  104.323   6.8897  102.398   9.0651  106.955   10.601   87.777   3.9546   89.345   4.5586 -1.568108 6.034875 
1 1 1   -1    7   25 o   44.562   3.4791   26.530   4.0167   25.176   5.2142   28.508   6.2994   42.994   4.7217   45.502   5.4070 -2.507843 7.178420 
1 1 1   -1    7   26 o   37.966   3.8136   19.508   3.7300   24.185   4.9501   13.363   5.6735   42.002   4.5874   29.987   7.3108 12.01465 8.630901 
1 1 1   -1    7   27 o   78.749   3.0169   82.681   6.2044   79.596   8.2445   86.709   9.4216   76.473   4.1437   79.490   4.5575 -3.017403 6.159641 
1 1 1   -1    7   28 o   22.623   5.2631   7.4502   3.0509   9.9353   3.9900   3.9520   4.7341   25.859   6.0208   18.202   7.0265 7.657534 9.253187 
1 1 1   -1    7   29 o   17.602   5.9615   4.4362   3.2627   7.7516   4.6089   1.1056   4.6195   22.276   7.0610   15.222   6.5180 7.054399 9.609477 
1 1 1   -1    7   30 o   44.669   3.9504   27.797   4.5608   40.934   6.8730   17.460   6.0964   53.313   4.9947   32.921   7.2839 20.39175 8.831878 
1 1 1   -1    8    1 o   96.096   3.4750  120.674   8.7208   0.0000   0.0000  120.674   8.7208  ?   ?    96.096   3.4750 0.000000 3.475044 
1 1 1   -1    8    2 o  151.119   3.9798  298.478   15.707  298.478   15.707   0.0000   0.0000  151.119   3.9798  ?   ?  0.000000 3.979848 
1 1 1   -1    8    3 o  281.397   3.9660  1034.84   29.145  961.791   38.270  1135.71   44.972  271.186   5.4038  294.647   5.8445 -23.46130 7.959825 
1 1 1   -1    8    4 o  339.362   4.5745  1505.40   40.541  1422.53   53.955  1612.85   61.439  329.736   6.2658  351.052   6.7016 -21.31638 9.174472 
1 1 1   -1    8    5 o  434.562   5.6102  2469.81   63.669  2460.54   89.849  2479.16   90.234  433.397   7.9384  435.034   7.9425 -1.636444 11.22943 
1 1 1   -1    8    6 o  130.910   2.7651  223.867   9.4532  222.191   13.648  225.413   13.106  130.389   4.0079  131.337   3.8212 -0.9472504 5.537621 
1 1 1   -1    8    7 o  275.891   3.9483  994.798   28.447  968.318   39.446  1023.49   41.064  272.073   5.5517  279.711   5.6215 -7.637848 7.900824 
1 1 1   -1    8    8 f  285.416   4.0339  1064.84   30.067  1062.00   42.438  1067.70   42.605  284.883   5.7042  285.647   5.7113 -0.7638550 8.072034 
1 1 1   -1    8    9 o  190.036   4.4404  472.274   22.037   0.0000   0.0000  472.274   22.037  ?   ?   190.036   4.4404 0.000000 4.440356 
1 1 1   -1    8   10 o  120.755   2.7098  190.539   8.5455  186.092   11.908  195.261   12.270  119.296   3.8224  122.198   3.8449 -2.902313 5.421626 
1 1 1   -1    8   11 o  194.031   3.1943  492.236   16.186  487.244   22.706  497.394   23.080  192.920   4.5068  194.916   4.5341 -1.996017 6.392904 
1 1 1   -1    8   12 o   76.861   2.6327   77.228   5.2845   70.311   7.2458   85.088   7.7239   73.195   3.8037   80.635   3.6679 -7.439568 5.284127 
1 1 1   -1    8   13 o  192.528   3.2072  485.045   16.126  492.267   23.074  478.151   22.546  193.744   4.5603  190.953   4.5211 2.790955 6.421578 
1 1 1   -1    8   14 o   88.514   2.6833  102.486   6.2027   97.638   8.5552  107.858   9.0061   86.318   3.7952   90.723   3.8013 -4.404617 5.371515 
1 1 1   -1    8   15 o   13.637   4.9848   1.9679   2.3137   4.1794   3.2429  -0.3249   3.3020   18.158   5.9382   12.708   5.4773 5.449763 8.078569 
1 1 1   -1    8   16 o   54.397   4.2982   39.098   6.0563   0.0000   0.0000   39.098   6.0563  ?   ?    54.397   4.2982 0.000000 4.298228 
1 1 1   -1    8   17 o  159.707   3.0754  334.116   12.827  330.645   17.856  337.816   18.437  158.631   4.3103  160.320   4.4035 -1.689072 6.162001 
1 1 1   -1    8   18 o  100.814   2.8631  133.111   7.5380  129.865   10.283  136.880   11.083   99.441   3.9596  102.062   4.1580 -2.620399 5.741741 
1 1 1   -1    8   20 o   27.505   4.4983   10.229   3.1194   10.308   4.0543   10.115   4.8834   27.361   5.8512   27.004   6.8993 0.3569984 9.046386 
1 1 1   -1    8   21 o  131.676   3.0276  227.656   10.411  225.349   14.250  230.297   15.248  130.683   4.1754  132.026   4.4223 -1.342850 6.082027 
1 1 1   -1    8   22 o   48.026   3.3484   30.526   4.1733   30.006   5.5158   31.223   6.3826   47.354   4.5149   48.141   5.1570 -0.7871323 6.854118 
1 1 1   -1    8   23 o   36.090   3.8426   17.462   3.5659   13.874   4.5034   23.493   5.8386   31.624   5.6608   41.411   5.5376 -9.786610 7.918919 
1 1 1   -1    8   24 o   28.258   4.5922   10.973   3.2726   13.972   4.4186   7.3290   4.8707   31.653   5.5476   22.902   7.2587 8.750652 9.135865 
1 1 1   -1    8   25 o   46.663   3.4989   29.178   4.2328   23.881   5.4851   36.976   6.6552   41.556   5.1657   51.925   4.9685 -10.36875 7.167315 
1 1 1   -1    8   26 o   24.582   4.9462   8.5670   3.0653   11.460   4.0491   4.6829   4.6916   28.222   5.6903   19.230   7.0879 8.991682 9.089441 
1 1 1   -1    8   27 o   47.774   3.3590   30.825   4.1641   29.195   5.5423   32.939   6.3101   45.770   4.7036   48.404   5.0670 -2.633293 6.913656 
1 1 1   -1    8   28 o   19.603   5.7823   5.7130   3.1627   4.6414   4.2505   7.0421   4.7338   18.426   6.7532   21.473   7.1812 -3.047651 9.857749 
1 1 1   -1    8   29 o   28.673   5.2220   12.106   3.7662   12.603   5.2150   11.565   5.4449   27.984   7.1189   26.508   7.5185 1.475529 10.35406 
1 1 1   -1    9    1 o  198.510   3.2593  514.831   16.897  501.984   23.815  527.853   23.977  195.963   4.6536  200.953   4.5688 -4.989975 6.521489 
1 1 1   -1    9    2 o  292.012   4.1294  1114.40   31.490  1057.63   42.396  1184.27   47.033  284.364   5.7089  300.883   5.9856 -16.51941 8.271573 
1 1 1   -1    9    3 o  240.241   3.6047  754.141   22.616  739.156   31.683  769.708   32.293  237.762   5.1026  242.626   5.0965 -4.864319 7.211894 
1 1 1   -1    9    4 o  201.174   3.2870  528.766   17.269  483.051   22.835  589.834   26.392  192.229   4.5488  212.405   4.7580 -20.17581 6.582513 
1 1 1   -1    9    5 o  504.643   6.4254  3333.32   84.679  3261.51  116.864  3412.71  122.870  498.608   8.9749  509.967   9.2259 -11.35931 12.87115 
1 1 1   -1    9    6 o   91.656   2.7836  109.749   6.6629  114.501   10.185  106.194   8.8098   93.591   4.1670   90.142   3.7424 3.449440 5.600791 
1 1 1   -1    9    7 o  349.239   4.7248  1595.16   43.092  1583.50   60.863  1606.89   61.021  347.677   6.7032  350.242   6.6714 -2.564545 9.457290 
1 1 1   -1    9    8 o  160.480   3.0548  336.549   12.803  334.033   18.610  338.810   17.641  159.807   4.4591  160.962   4.1966 -1.154083 6.123342 
1 1 1   -1    9    9 o  198.736   3.2435  516.306   16.834  513.068   23.636  519.639   23.980  198.001   4.5711  199.262   4.6082 -1.260178 6.490806 
1 1 1   -1    9   10 o  192.540   4.5080  485.421   22.667   0.0000   0.0000  485.421   22.667  ?   ?   192.540   4.5080 0.000000 4.508032 
1 1 1   -1    9   11 o  220.687   3.4637  637.263   19.962  615.427   27.331  662.232   29.226  216.661   4.8304  224.721   4.9800 -8.059387 6.937792 
1 1 1   -1    9   12 f  146.922   2.8849  282.368   11.069  268.680   15.097  298.280   16.278  143.194   4.0371  150.863   4.1315 -7.669159 5.776457 
1 1 1   -1    9   14 o  217.982   3.4979  622.576   19.912  584.553   26.640  670.714   29.975  210.892   4.8370  225.824   5.0826 -14.93170 7.016385 
1 1 1   -1    9   15 o  199.177   3.3463  519.840   17.406  499.636   23.784  543.141   25.542  194.943   4.6717  203.210   4.8129 -8.267441 6.707376 
1 1 1   -1    9   16 o   50.777   10.655   36.163   13.679   0.0000   0.0000   36.163   13.679  ?   ?    50.777   10.655 0.000000 10.65513 
1 1 1   -1    9   18 o  193.579   3.3780  491.634   17.077  461.272   22.788  530.527   25.791  187.106   4.6636  200.558   4.9242 -13.45154 6.782122 
1 1 1   -1    9   19 o  102.974   2.9274  139.045   7.8724  130.629   10.615  149.333   11.736   99.610   4.0806  106.473   4.2207 -6.862732 5.870708 
1 1 1   -1    9   20 o  133.779   3.0467  234.964   10.644  222.348   14.227  251.004   16.042  129.822   4.1964  137.844   4.4564 -8.022095 6.121202 
1 1 1   -1    9   21 o   32.330   4.0811   14.027   3.3689   15.258   4.5640   12.554   4.9937   33.424   5.4140   29.982   6.5601 3.441387 8.505628 
1 1 1   -1    9   22 o  121.686   3.0251  195.158   9.6135  178.948   12.579  217.923   14.907  116.050   4.1505  127.893   4.4632 -11.84309 6.094767 
1 1 1   -1    9   23 o   50.884   3.2729   34.413   4.3260   32.220   5.6695   37.469   6.6930   48.849   4.4947   52.536   4.9362 -3.686699 6.675929 
1 1 1   -1    9   24 o   55.926   3.2798   41.683   4.7692   50.039   6.6088   32.604   6.8893   60.921   4.1792   48.518   5.5364 12.40311 6.936689 
1 1 1   -1    9   25 o   21.542   5.3331   6.6535   2.9843   10.101   4.0187   2.4154   4.4559   26.393   5.9701   16.675   6.6977 9.717823 8.972253 
1 1 1   -1    9   26 o   29.049   4.5489   11.830   3.3376   14.200   4.2737   8.1243   5.3437   31.479   5.3927   23.228   7.6240 8.250694 9.338449 
1 1 1   -1    9   27 o   25.177   5.1394   9.2058   3.2648   12.428   4.4728   5.5321   4.7763   28.810   6.1329   19.806   7.1740 9.004185 9.438165 
1 1 1   -1    9   28 f   36.829   5.9330   20.339   5.5125   20.339   5.5125   0.0000   0.0000   36.829   5.9330  ?   ?  0.000000 5.933015 
1 1 1   -1   10    1 o   63.871   3.1423   53.298   5.2413   48.661   8.0935   56.648   6.8786   60.784   5.1469   65.713   4.0277 -4.928352 6.535520 
1 1 1   -1   10    2 o  183.120   3.1962  438.118   15.285  445.785   22.373  431.408   20.931  184.655   4.6395  181.663   4.4120 2.991272 6.402402 
1 1 1   -1   10    3 o  334.475   4.5733  1462.66   39.947  1420.30   55.181  1509.31   57.905  329.394   6.4148  339.543   6.5302 -10.14914 9.153883 
1 1 1   -1   10    4 o  168.817   4.4749  372.620   19.729  372.620   19.729   0.0000   0.0000  168.817   4.4749  ?   ?  0.000000 4.474931 
1 1 1   -1   10    5 o  209.168   3.4032  571.764   18.590  574.870   26.904  568.927   25.717  209.640   4.9141  208.567   4.7215 1.072617 6.814721 
1 1 1   -1   10    6 o  107.924   2.9055  152.197   8.1891  179.809   13.172  134.802   10.455  117.258   4.3015  101.540   3.9427 15.71801 5.835088 
1 1 1   -1   10    7 o  189.947   3.2770  471.618   16.255  431.363   21.966  520.354   24.169  181.563   4.6326  199.413   4.6410 -17.85004 6.557465 
1 1 1   -1   10    8 o   69.912   3.0753   63.897   5.6148   66.173   8.9575   62.424   7.2063   70.919   4.8659   68.957   4.0191 1.962090 6.311140 
1 1 1   -1   10    9 o  234.491   5.0884  720.847   31.160   0.0000   0.0000  720.847   31.160  ?   ?   234.491   5.0884 0.000000 5.088369 
1 1 1   -1   10   10 o  127.826   3.3833  213.817   11.294  212.044   21.351  214.506   13.309  126.769   6.4707  127.978   3.9820 -1.209190 7.597820 
1 1 1   -1   10   11 o  143.497   2.9053  269.393   10.887  260.285   15.147  279.127   15.660  140.913   4.1161  145.926   4.1092 -5.012360 5.816184 
1 1 1   -1   10   12 o   95.579   2.7028  119.516   6.7464  106.898   9.0926  134.970   10.063   90.303   3.8556  101.476   3.7972 -11.17239 5.411483 
1 1 1   -1   10   13 o   86.955   2.7397   98.944   6.2215   91.333   8.4947  107.750   9.1375   83.451   3.8978   90.646   3.8600 -7.194183 5.485662 
1 1 1   -1   10   16 o   83.941   3.9801   92.554   8.7250   92.554   8.7250   0.0000   0.0000   83.941   3.9801  ?   ?  0.000000 3.980142 
1 1 1   -1   10   17 o  177.423   3.2800  412.900   15.198  398.491   20.720  429.679   22.359  173.935   4.5615  180.550   4.7420 -6.615250 6.579821 
1 1 1   -1   10   18 o  140.390   3.0495  258.547   11.180  247.671   15.211  271.327   16.489  137.109   4.2482  143.461   4.4011 -6.352051 6.116953 
1 1 1   -1   10   19 o   50.021   3.3215   33.023   4.3143   34.198   6.0236   31.786   6.1821   50.664   4.6029   48.759   4.9224 1.904964 6.739153 
1 1 1   -1   10   20 o   50.807   3.3179   34.116   4.3781   26.951   5.6891   44.522   6.8561   44.778   4.9477   57.782   4.5810 -13.00397 6.742787 
1 1 1   -1   10   21 f   64.629   3.1160   55.061   5.2592   54.025   7.1187   56.305   7.8035   63.607   4.3110   64.830   4.6398 -1.222340 6.333431 
1 1 1   -1   10   22 o   39.001   3.7571   20.391   3.7794   21.093   4.9387   19.398   5.8711   39.320   4.9170   37.199   6.2664 2.121830 7.965178 
1 1 1   -1   10   23 o   93.835   3.0116  116.603   7.3801  103.454   9.6239  135.374   11.499   87.811   4.1967  100.322   4.3889 -12.51106 6.072494 
1 1 1   -1   10   24 o   42.539   3.6603   24.427   4.0267   24.216   5.3597   24.701   6.1013   41.770   5.0135   41.824   5.7372 -0.5386353E-01 7.619049 
1 1 1   -1   10   25 o   48.429   3.4746   31.682   4.3652   31.788   5.7352   31.538   6.7300   47.894   4.6437   47.119   5.5774 0.7744293 7.257514 
1 1 1   -1   10   26 o   38.708   3.9403   20.638   3.9276   20.956   5.4153   20.285   5.7050   38.037   5.6209   37.101   6.1002 0.9362679 8.294994 
1 1 1   -1   10   27 o   29.602   4.9829   12.716   3.7152   12.098   5.0500   13.446   5.4853   27.591   6.9980   28.926   7.2698 -1.335541 10.09070 
1 1 1   -1   10   28 o   30.500   6.3126   14.447   4.8624   17.146   10.403   13.692   5.5002   28.895   10.569   28.897   7.2892 -0.1230240E-02 12.83878 
1 1 1   -1   11    1 o  297.591   4.2290  1157.79   32.866  1146.69   46.657  1168.73   46.305  295.973   6.0363  298.817   5.9337 -2.843201 8.464395 
1 1 1   -1   11    2 o  326.237   4.5446  1391.80   38.719  1313.10   51.927  1490.36   58.107  316.664   6.2792  337.312   6.5964 -20.64767 9.107137 
1 1 1   -1   11    3 o  121.999   3.9781  194.588   12.674   0.0000   0.0000  194.588   12.674  ?   ?   121.999   3.9781 0.000000 3.978086 
1 1 1   -1   11    4 o  141.876   2.9873  263.039   11.068  263.198   16.317  262.904   15.064  141.854   4.4046  141.792   4.0681 0.6152344E-01 5.995820 
1 1 1   -1   11    5 o  331.059   4.5672  1434.18   39.487  1361.67   53.277  1522.56   58.819  322.266   6.3304  340.710   6.6106 -18.44382 9.152777 
1 1 1   -1   11    6 o   90.876   3.0391  107.958   7.2125   86.863   10.299  128.265   10.104   81.299   4.8731   99.018   3.9075 -17.71953 6.246261 
1 1 1   -1   11    7 o   15.546   5.7875   2.4056   3.1432   1.4477   6.3994   2.7102   3.6084   19.184   7.9059   16.587   6.1958 2.597004 10.04449 
1 1 1   -1   11    8 f   65.439   3.2324   56.019   5.5241   51.014   8.5851   59.556   7.2163   62.122   5.3439   67.309   4.1253 -5.187008 6.750923 
1 1 1   -1   11    9 o   80.664   3.0400   85.129   6.4040   75.010   9.6045   93.230   8.5930   75.443   4.9014   84.362   3.9004 -8.918335 6.263902 
1 1 1   -1   11   10 o  218.571   3.5747  625.780   20.405  677.268   31.591  588.922   26.728  226.947   5.3302  211.760   4.8332 15.18712 7.195143 
1 1 1   -1   11   11 o  128.280   3.0219  215.412   10.124  230.558   15.754  204.758   13.213  132.502   4.5527  124.943   4.0494 7.559441 6.093038 
1 1 1   -1   11   13 o   36.467   3.5317   17.598   3.3213   20.221   4.6830   14.944   4.7113   38.933   4.7010   33.210   5.6335 5.723099 7.337281 
1 1 1   -1   11   14 o  188.453   3.2898  465.532   16.191  450.858   22.221  482.139   23.639  185.120   4.5964  191.392   4.7295 -6.271957 6.595046 
1 1 1   -1   11   15 o   85.814   2.8351   96.455   6.3535   99.445   8.8395   93.260   9.1384   87.015   3.8899   84.232   4.1544 2.783684 5.691210 
1 1 1   -1   11   16 o  141.630   3.0395  262.965   11.242  252.041   15.254  275.954   16.633  138.403   4.2204  144.772   4.3995 -6.368958 6.096469 
1 1 1   -1   11   17 o   66.694   3.1634   58.376   5.5097   54.361   7.5418   62.972   8.0687   64.033   4.5394   68.949   4.5059 -4.915359 6.396010 
1 1 1   -1   11   18 o   81.305   3.0143   86.778   6.4002   87.551   8.8781   85.941   9.2349   81.360   4.1927   80.553   4.4066 0.8071136 6.082507 
1 1 1   -1   11   19 o   28.752   4.5198   11.207   3.2818   7.7931   4.3631   15.655   4.9802   23.721   6.7311   33.756   5.8621 -10.03495 8.925936 
1 1 1   -1   11   20 o   46.951   3.4487   29.266   4.1990   30.145   5.6434   28.177   6.2848   47.349   4.6228   45.526   5.3908 1.822910 7.101438 
1 1 1   -1   11   21 o   76.668   3.0630   77.651   6.1327   74.535   8.2744   81.448   9.1354   74.597   4.2650   77.876   4.5112 -3.278473 6.208199 
1 1 1   -1   11   22 o   35.869   3.7478   17.336   3.4588   15.818   4.4134   19.752   5.5684   33.779   5.1673   37.532   5.8738 -3.753181 7.823211 
1 1 1   -1   11   23 o   29.784   4.1878   12.188   3.1673   10.438   4.1426   14.651   4.9141   26.854   6.0520   31.909   6.1198 -5.054468 8.606834 
1 1 1   -1   11   24 o   26.364   4.8790   9.8540   3.2355   8.3779   4.0555   12.439   5.3665   23.751   6.3958   28.601   7.1920 -4.850595 9.624544 
1 1 1   -1   11   25 o   18.598   6.5177   4.8110   3.9107   0.7930   9.6357   5.6033   4.2790   20.070   8.9735   19.769   6.8239 0.3012028 11.27335 
1 1 1   -1   11   26 o   28.096   7.7961   12.998   5.9217   12.998   5.9217   0.0000   0.0000   28.096   7.7961  ?   ?  0.000000 7.796098 
1 1 1   -1   12    1 o  218.184   5.1113  623.136   29.124  623.136   29.124   0.0000   0.0000  218.184   5.1113  ?   ?  0.000000 5.111297 
1 1 1   -1   12    2 o   89.447   3.0448  104.572   7.1124   79.974   10.230  127.590   9.8956   77.995   5.0494   98.774   3.8362 -20.77962 6.341357 
1 1 1   -1   12    3 o  108.037   2.9542  152.565   8.3350  167.934   13.523  143.148   10.585  113.267   4.5716  104.611   3.8744 8.655968 5.992526 
1 1 1   -1   12    4 o  194.355   3.3400  493.978   16.953  464.622   23.536  525.632   24.439  188.344   4.7850  200.343   4.6711 -11.99910 6.686980 
1 1 1   -1   12    5 o  141.548   3.0336  261.993   11.214  263.538   16.694  260.723   15.138  141.843   4.5068  141.120   4.1075 0.7220764 6.097757 
1 1 1   -1   12    6 o  147.960   3.0960  286.353   11.963  267.472   16.863  305.481   16.974  142.861   4.5200  152.706   4.2562 -9.845139 6.208528 
1 1 1   -1   12    7 o   57.923   5.4550   44.466   8.1543   44.466   8.1543   0.0000   0.0000   57.923   5.4550  ?   ?  0.000000 5.454965 
1 1 1   -1   12    8 o   26.760   5.1276   9.7217   3.4530   11.572   6.3340   8.9393   4.1188   29.103   8.0585   25.542   6.2304 3.560900 10.18614 
1 1 1   -1   12    9 o   71.099   4.3290   66.584   7.9997   74.035   9.8389   52.050   13.741   74.872   5.0617   61.929   8.7393 12.94289 10.09933 
1 1 1   -1   12   11 o  143.848   3.1797  271.071   11.945  236.478   16.499  309.175   17.316  134.096   4.7113  153.415   4.3220 -19.31866 6.393458 
1 1 1   -1   12   12 o  100.929   3.1066  133.459   8.1885  125.520   12.468  139.480   10.859   97.517   4.9114  103.063   4.0344 -5.545753 6.356002 
1 1 1   -1   12   13 o  129.715   4.1809  221.132   14.163   0.0000   0.0000  221.132   14.163  ?   ?   129.715   4.1809 0.000000 4.180883 
1 1 1   -1   12   14 o  205.565   3.6073  554.649   19.365  580.477   29.413  534.887   25.729  209.637   5.3724  201.433   4.8909 8.203796 7.265265 
1 1 1   -1   12   15 o   16.322   6.0925   2.7005   3.4878   6.0137   7.4293   1.7639   3.9501   23.831   8.8926   15.895   6.3329 7.935588 10.91708 
1 1 1   -1   12   16 o   53.948   3.8657   38.493   5.4102   39.371   9.2656   38.039   6.6642   53.886   6.7310   53.438   4.8275 0.4483223 8.283234 
1 1 1   -1   12   17 o   18.893   6.6053   4.2977   4.0155   0.0000   0.0000   4.2977   4.0155  ?   ?    18.893   6.6053 0.000000 6.605304 
1 1 1   -1   12   18 o   44.147   4.8058   26.175   5.4511   40.984   14.354   23.679   5.8926   53.021   10.735   41.771   5.5383 11.25033 12.07903 
1 1 1   -1   12   19 o   32.833   5.4191   14.830   4.4845   3.9626   10.563   17.219   4.9530   24.445   10.123   35.398   5.5395 -10.95340 11.53953 
1 1 1   -1   12   20 o   72.947   4.1750   71.225   7.9204   54.949   15.638   76.840   9.1856   60.448   10.274   75.543   4.6791 -15.09514 11.28942 
1 1 1   -1   12   21 o   44.596   4.4269   26.991   5.0875   23.231   8.8433   28.851   6.2199   39.247   8.8405   45.756   5.3035 -6.509686 10.30928 
1 1 1   -1   12   22 o   65.277   6.3162   60.382   10.633   60.382   10.633   0.0000   0.0000   65.277   6.3162  ?   ?  0.000000 6.316154 
1 1 1   -1   12   23 o   17.168   6.3482   3.6290   3.7691   2.4169   6.0646   4.3919   4.8112   18.248   7.6229   18.888   7.1339 -0.6401367 10.44037 
1 1 1   -1   12   24 o   46.770   3.9423   30.026   4.7703   22.995   6.8733   36.561   6.6259   38.907   7.0230   50.873   5.0541 -11.96629 8.652599 
1 1 1   -1   12   26 o   31.931   7.7948   17.147   6.4431   17.147   6.4431   0.0000   0.0000   31.931   7.7948  ?   ?  0.000000 7.794770 
1 1 1   -1   13    1 o  136.501   3.0305  243.623   10.803  235.107   16.030  250.709   14.622  133.978   4.5815  138.398   4.0457 -4.420776 6.112102 
1 1 1   -1   13    2 o  176.014   4.7909  406.029   22.022  406.029   22.022   0.0000   0.0000  176.014   4.7909  ?   ?  0.000000 4.790856 
1 1 1   -1   13    3 o   33.277   4.5440   14.779   3.8457   39.767   7.9652   7.1828   4.3915   54.746   5.6526   23.170   6.8078 31.57585 8.848643 
1 1 1   -1   13    4 o  181.953   3.2868  433.223   15.618  399.364   21.570  470.533   22.643  174.498   4.7334  189.437   4.5769 -14.93848 6.584322 
1 1 1   -1   13    5 o   68.275   5.2621   61.599   9.3101   61.599   9.3101   0.0000   0.0000   68.275   5.2621  ?   ?  0.000000 5.262091 
1 1 1   -1   13    6 f  189.777   3.3643  471.595   16.674  477.391   24.488  466.584   22.767  190.636   4.9187  188.531   4.6240 2.104675 6.750935 
1 1 1   -1   13    9 o   87.206   3.1085   99.606   7.0795   87.494   10.708  109.012   9.4360   81.375   5.0639   91.144   3.9643 -9.769485 6.431027 
1 1 1   -1   13   10 o   32.137   4.8053   13.885   3.9091   14.792   7.2972   13.520   4.6294   32.656   8.4809   31.507   5.8415 1.149073 10.29798 
1 1 1   -1   13   11 o  134.422   3.2115  236.827   11.274  208.990   15.955  264.589   15.933  125.973   4.8497  141.871   4.3003 -15.89854 6.481704 
1 1 1   -1   13   12 o  143.795   3.2733  271.118   12.292  243.569   17.528  297.776   17.242  135.934   4.9376  150.450   4.3885 -14.51559 6.605931 
1 1 1   -1   13   13 o   31.441   5.2900   13.404   4.1893   25.899   8.2563   9.0715   4.8616   43.435   7.5530   25.683   7.0392 17.75191 10.32462 
1 1 1   -1   13   14 o   12.630   5.5939  -1.1794   3.6554  -3.4197   7.5823  -0.5010   4.1722   17.520   7.8868   14.140   6.1256 3.380066 9.986172 
1 1 1   -1   13   15 o   77.516   3.4616   78.977   7.0075   80.019   11.540   78.368   8.8198   77.381   5.7517   76.939   4.4079 0.4418411 7.246449 
1 1 1   -1   13   16 o   14.033   5.7557   0.9421   3.3718  -9.3628   8.0035   3.1658   3.7179   15.425   7.3269   17.134   6.3105 -1.709033 9.669798 
1 1 1   -1   13   17 o   73.848   6.1200   73.757   11.696   73.757   11.696   0.0000   0.0000   73.848   6.1200  ?   ?  0.000000 6.120018 
1 1 1   -1   13   18 o   16.598   6.1826   2.9591   3.5881   13.825   8.6111   0.6763   3.9471   30.908   9.6310   14.632   6.1340 16.27600 11.41851 
1 1 1   -1   13   19 o   62.305   3.9018   51.882   6.3166   38.475   10.274   60.030   8.0092   51.810   7.8381   66.734   4.6242 -14.92448 9.100488 
1 1 1   -1   13   20 o   89.702   3.5329  107.146   8.2762  105.827   13.348  107.969   10.548   87.498   5.8757   89.384   4.5338 -1.885521 7.421491 
1 1 1   -1   13   21 o   98.209   4.6072  131.245   11.816   0.0000   0.0000  131.245   11.816  ?   ?    98.209   4.6072 0.000000 4.607165 
1 1 1   -1   13   22 o   19.039   7.8047   3.2977   6.1957   3.2977   6.1957   0.0000   0.0000   19.039   7.8047  ?   ?  0.000000 7.804707 
1 1 1   -1   13   24 o   41.787   4.3608   24.532   4.6887   12.897   6.5557   36.716   6.7086   27.614   8.3674   50.524   5.1566 -22.91080 9.828760 
1 1 1   -1   13   25 o   20.499   6.4975   6.6068   3.9026   1.5127   5.6839   11.150   5.3680   16.372   7.1209   25.778   7.5133 -9.405933 10.35167 
1 1 1   -1   14    1 o  151.710   3.1009  301.155   12.286  298.071   18.369  303.651   16.526  150.734   4.6664  152.211   4.1574 -1.477676 6.249688 
1 1 1   -1   14    2 o   95.945   3.0011  120.450   7.5196  115.454   11.499  124.183   9.9390   93.675   4.7158   97.350   3.9094 -3.675171 6.125525 
1 1 1   -1   14    3 o   29.866   4.7478   11.997   3.5791   16.930   7.0982   10.315   4.1446   35.057   7.9377   27.465   5.9503 7.591509 9.920395 
1 1 1   -1   14    6 f   31.124   4.8515   13.035   3.8148  -0.5767   7.0546   18.661   4.5351   18.547   8.0000   37.383   4.7528 -18.83575 9.305305 
1 1 1   -1   14    7 o  242.066   3.8593  768.785   24.397  715.084   33.076  832.860   36.130  232.912   5.4379  251.333   5.5046 -18.42067 7.737676 
1 1 1   -1   14    8 o   94.304   3.1052  116.510   7.6473  106.353   11.683  124.124   10.115   89.726   5.0060   97.233   3.9835 -7.506760 6.397546 
1 1 1   -1   14    9 o  230.360   3.7760  696.531   22.716  703.825   33.348  690.216   31.029  230.878   5.5308  228.785   5.1933 2.093094 7.586893 
1 1 1   -1   14   10 o   36.732   4.4868   18.013   4.2146   22.704   8.0596   16.247   4.9445   40.560   7.8929   34.627   5.6636 5.933140 9.714650 
1 1 1   -1   14   11 o  176.735   3.4521  409.861   15.933  412.481   23.595  407.666   21.602  176.785   5.1107  175.893   4.7027 0.8912659 6.945167 
1 1 1   -1   14   12 o  134.246   3.2917  236.480   11.540  227.010   16.984  244.601   15.728  131.124   4.9598  136.265   4.4198 -5.140366 6.643414 
1 1 1   -1   14   13 o  123.548   3.3374  200.461   10.768  202.102   16.668  199.285   14.107  123.561   5.1653  122.928   4.3944 0.6332550 6.781688 
1 1 1   -1   14   14 o   65.802   3.7955   57.196   6.4945   50.543   10.864   60.896   8.1015   61.006   6.9427   67.722   4.6082 -6.716160 8.332861 
1 1 1   -1   14   15 o   60.823   3.8721   48.998   6.1186   51.588   10.889   47.802   7.3968   61.507   6.8978   59.855   4.7717 1.652130 8.387403 
1 1 1   -1   14   16 o   66.275   3.7902   58.236   6.5328   46.501   10.682   65.249   8.2571   58.026   7.2038   69.938   4.5456 -11.91119 8.518047 
1 1 1   -1   14   17 o   14.330   5.9014   1.0274   3.5628  -3.1438   8.3335   1.9603   3.9411   18.226   8.2304   15.880   6.3260 2.346251 10.38066 
1 1 1   -1   14   18 o   31.187   5.6930   13.625   4.4658   11.715   8.9416   14.260   5.1548   28.588   9.8645   31.650   6.4553 -3.062056 11.78892 
1 1 1   -1   14   19 o   49.718   4.2466   33.462   5.4609   31.735   10.054   34.185   6.5039   45.978   8.6918   49.892   5.0617 -3.914738 10.05829 
1 1 1   -1   14   20 o   32.083   5.6419   14.658   4.5545   9.6460   8.2317   16.869   5.4677   25.781   9.4058   34.111   6.3722 -8.329473 11.36106 
1 1 1   -1   14   22 o   37.974   4.5348   20.217   4.4082   21.925   6.8484   19.009   5.7602   37.740   7.2114   35.640   6.4251 2.100143 9.658483 
1 1 1   -1   14   23 o   15.234   6.1736   2.1991   3.8226   1.2526   5.6818   2.9819   5.1669   16.455   7.1384   17.302   7.1139 -0.8461151 10.07793 
1 1 1   -1   14   24 f   11.865   5.4318  -1.5323   3.7876  -6.4912   5.6057   2.6332   5.1377   12.116   5.8533   16.688   6.9971 -4.571651 9.122550 
1 1 1   -1   14   25 o   18.624   6.6159   5.3307   4.0408  -0.5125   5.7986   10.847   5.6341   15.035   6.8201   24.922   7.7944 -9.887589 10.35693 
1 1 1   -1   15    1 o  156.448   7.2910  324.361   29.789  324.361   29.789   0.0000   0.0000  156.448   7.2910  ?   ?  0.000000 7.291006 
1 1 1   -1   15    3 o  132.707   3.1728  230.659   10.996  196.864   15.520  264.720   15.581  122.352   4.8572  142.007   4.2015 -19.65446 6.422231 
1 1 1   -1   15    4 o   83.897   3.1720   92.202   6.9497   80.483   10.777  100.544   9.0929   77.982   5.3238   87.530   3.9779 -9.547813 6.645731 
1 1 1   -1   15    5 o   96.423   3.1253  121.804   7.8698   97.642   11.402  143.783   10.875   85.949   5.1029  104.655   3.9791 -18.70649 6.470945 
1 1 1   -1   15    6 o   53.548   3.6761   37.795   5.1096   32.867   8.7708   40.326   6.2866   49.277   7.0135   55.213   4.3963 -5.936115 8.277504 
1 1 1   -1   15    7 o  114.703   3.1910  172.450   9.5587  151.196   14.010  190.957   13.074  107.107   5.0089  120.544   4.1531 -13.43671 6.506696 
1 1 1   -1   15    8 o  190.657   3.5208  476.947   17.530  465.624   25.513  487.073   24.128  187.845   5.2008  192.270   4.8051 -4.425217 7.080812 
1 1 1   -1   15    9 f  225.346   3.8032  667.051   22.382  630.445   31.380  704.956   31.932  218.366   5.5027  231.017   5.2929 -12.65092 7.635066 
1 1 1   -1   15   10 o   87.856   3.3682  101.299   7.7280  101.489   12.453  101.180   9.8552   87.411   5.4831   87.665   4.3047 -0.2533340 6.971023 
1 1 1   -1   15   11 o   81.565   3.5078   87.406   7.4720   83.766   12.106   89.646   9.4967   79.201   5.8952   82.338   4.4329 -3.136986 7.375915 
1 1 1   -1   15   12 o   48.611   4.1430   31.374   5.2093   41.641   9.8156   27.349   6.1462   55.324   6.9470   45.109   5.3197 10.21512 8.749857 
1 1 1   -1   15   13 o   81.345   4.5273   87.804   9.5795   0.0000   0.0000   87.804   9.5795  ?   ?    81.345   4.5273 0.000000 4.527321 
1 1 1   -1   15   14 o  108.640   3.4690  155.525   9.8421  140.707   14.876  167.060   13.125  102.460   5.5807  112.259   4.4770 -9.799355 7.154594 
1 1 1   -1   15   15 o   42.311   4.7791   24.165   5.1881   7.1812   8.8615   33.024   6.3996   25.356   9.6566   49.463   5.0240 -24.10722 10.88531 
1 1 1   -1   15   16 o   10.688   4.9788  -2.9507   3.3905  -1.9222   8.2218  -3.1615   3.7217   18.637   8.3139   11.228   5.2256 7.409084 9.819753 
1 1 1   -1   15   17 o   41.068   4.8720   23.075   5.1233   21.955   9.8294   23.493   6.0033   37.686   9.8701   41.087   5.7525 -3.401264 11.42413 
1 1 1   -1   15   18 o   37.142   12.266   23.573   13.824   0.0000   0.0000   23.573   13.824  ?   ?    37.142   12.266 0.000000 12.26596 
1 1 1   -1   15   20 o   31.033   5.0834   13.708   3.9771   10.160   6.1156   16.308   5.2353   25.472   8.1400   33.255   6.2579 -7.783115 10.26748 
1 1 1   -1   15   21 o   16.368   6.0085   3.4368   3.3666   1.1291   5.7522   4.6391   4.1520   16.648   7.2023   18.424   6.6864 -1.775679 9.827548 
1 1 1   -1   15   22 o   17.057   6.2559   3.9546   3.6484   5.8856   5.5624   2.4968   4.8332   20.158   7.6570   16.520   6.8449 3.637907 10.27043 
1 1 1   -1   15   23 o   11.468   5.2280  -1.2894   3.4615  -1.3213   5.3499  -1.2664   4.5398   14.152   6.4701   13.141   5.9893 1.011166 8.816681 
1 1 1   -1   15   24 o   20.261   6.3051   6.5607   3.6920   3.8782   5.4167   8.8881   5.0455   17.706   7.2825   22.821   7.4042 -5.115295 10.38544 
1 1 1   -1   16    1 o  187.962   3.4275  463.147   16.825  432.888   23.784  493.454   23.803  181.309   5.0232  193.677   4.7061 -12.36830 6.883281 
1 1 1   -1   16    2 o   64.787   3.2932   55.155   5.5535   73.989   10.148   47.103   6.6353   74.743   5.2319   59.720   4.2829 15.02299 6.761371 
1 1 1   -1   16    3 o   58.923   3.5247   45.697   5.3989   59.962   9.6645   39.226   6.5092   67.173   5.5592   54.410   4.6249 12.76320 7.231479 
1 1 1   -1   16    4 o  100.098   3.2362  131.344   8.4597  116.543   12.815  142.775   11.262   93.850   5.2499  104.234   4.1373 -10.38438 6.684195 
1 1 1   -1   16    5 o   76.919   3.4003   77.602   6.8305   75.897   11.204   78.611   8.6171   75.553   5.7207   77.198   4.2912 -1.645035 7.151249 
1 1 1   -1   16    6 o   19.619   6.4154   4.9257   3.7851  -2.8483   8.1163   7.0864   4.2789   18.569   8.2738   22.883   6.7189 -4.314156 10.65831 
1 1 1   -1   16    7 o   49.008   4.0867   31.799   5.1827   26.677   9.3066   34.101   6.2397   43.859   8.4316   50.640   4.7746 -6.781425 9.689561 
1 1 1   -1   16    8 o  123.197   3.3446  199.195   10.761  184.122   16.206  211.083   14.391  118.004   5.2586  126.597   4.3529 -8.593460 6.826522 
1 1 1   -1   16    9 o  135.120   3.4131  239.803   12.044  203.528   17.008  276.290   17.057  123.986   5.2527  144.720   4.5132 -20.73321 6.925296 
1 1 1   -1   16   10 o   74.614   3.5776   73.223   6.9711   77.860   11.920   70.812   8.5941   76.212   6.0385   73.083   4.5251 3.128853 7.545848 
1 1 1   -1   16   11 o   58.037   4.1703   44.681   6.2787   26.669   10.328   55.241   7.9078   43.262   9.4092   64.427   4.7330 -21.16498 10.53257 
1 1 1   -1   16   12 o   93.390   3.6216  114.969   8.8327  102.872   13.726  123.520   11.539   87.413   6.0498   96.529   4.5776 -9.115784 7.586452 
1 1 1   -1   16   13 o   32.489   5.5877   14.524   4.5700   12.402   9.0762   15.245   5.2895   29.918   9.9417   33.086   6.3527 -3.167847 11.79804 
1 1 1   -1   16   14 o   23.268   6.4682   7.6232   4.0723   13.062   9.0992   6.2609   4.5539   30.188   9.9506   21.559   7.0362 8.628944 12.18699 
1 1 1   -1   16   15 o   29.321   6.3833   12.249   4.7493   16.799   9.5872   10.769   5.4672   33.212   10.131   27.246   7.4636 5.966560 12.58341 
1 1 1   -1   16   17 o   14.687   6.3990  -0.1680   4.6059   0.0000   0.0000  -0.1680   4.6059  ?   ?    14.687   6.3990 0.000000 6.399023 
1 1 1   -1   16   18 o   31.665   5.7759   14.463   4.6003   13.058   8.3913   15.067   5.5006   28.463   9.5608   31.777   6.8314 -3.314238 11.75059 
1 1 1   -1   16   19 o   12.408   5.3977  -0.0542   3.2668  -2.0513   5.6346   0.9570   4.0094   14.620   6.6671   14.490   6.1337 0.1307325 9.059413 
1 1 1   -1   16   20 o   13.783   5.7718   1.1113   3.4890   1.0296   5.4852   1.1668   4.5216   16.227   7.0265   15.210   6.4789 1.017312 9.557653 
1 1 1   -1   16   21 o   27.545   5.6700   11.443   3.9428   11.836   5.8854   11.123   5.3106   26.462   7.9078   25.969   7.4455 0.4934464 10.86135 
1 1 1   -1   16   22 o   23.655   8.2702   9.9195   6.2948   9.9195   6.2948   0.0000   0.0000   23.655   8.2702  ?   ?  0.000000 8.270227 
1 1 1   -1   17    1 o   62.323   3.5277   51.123   5.7180   50.351   10.472   51.451   6.8254   61.233   6.6556   62.418   4.2118 -1.185780 7.876277 
1 1 1   -1   17    2 o  119.747   3.2366  188.017   10.122  174.306   15.249  198.815   13.532  114.951   5.0798  122.961   4.2142 -8.010185 6.600261 
1 1 1   -1   17    3 o   71.417   3.6117   67.125   6.7141   44.772   10.631   81.957   8.6598   57.516   7.2377   78.826   4.2221 -21.30929 8.379172 
1 1 1   -1   17    4 o  159.948   3.4330  335.741   14.340  286.880   19.626  391.696   21.003  147.408   5.0983  172.398   4.6651 -24.99060 6.910540 
1 1 1   -1   17    5 o   58.435   3.9858   45.108   6.0461   14.694   9.5463   65.481   7.8129   32.735   10.131   70.401   4.2697 -37.66654 10.99372 
1 1 1   -1   17    6 o   89.957   3.3775  106.248   7.9345   99.631   12.846  110.330   10.089   86.488   5.7197   91.527   4.2209 -5.038872 7.108506 
1 1 1   -1   17    7 o   64.492   3.7685   54.900   6.3193   49.473   10.833   57.699   7.7801   60.404   6.9971   65.963   4.5441 -5.559189 8.343119 
1 1 1   -1   17    8 o  119.996   3.4124  189.292   10.693  170.775   16.133  203.804   14.282  113.386   5.4481  124.234   4.4020 -10.84714 7.004228 
1 1 1   -1   17    9 o   69.109   3.7969   63.119   6.8264   43.668   11.313   74.257   8.5604   56.236   7.9227   74.828   4.4000 -18.59194 9.062555 
1 1 1   -1   17   10 o   24.258   6.5865   8.1892   4.2799   1.2557   9.2748   10.065   4.8243   21.945   9.3116   26.804   6.8624 -4.858866 11.56713 
1 1 1   -1   17   11 o   38.750   5.1007   20.360   5.0364   21.798   9.6178   19.817   5.9117   38.659   9.5760   37.902   6.1859 0.7570343 11.40022 
1 1 1   -1   17   12 o   79.477   3.6605   83.633   7.5976   78.015   12.376   87.030   9.6247   75.498   6.3355   80.636   4.5894 -5.137756 7.823114 
1 1 1   -1   17   13 o   58.069   4.1490   45.221   6.2505   42.659   10.932   46.465   7.6185   54.578   7.8998   58.508   5.0351 -3.930363 9.367978 
1 1 1   -1   17   15 f   19.862   6.5331   5.4341   3.9231   4.7893   9.3321   5.5725   4.3238   23.084   9.5336   20.241   6.8626 2.843039 11.74670 
1 1 1   -1   17   16 o   47.858   4.5526   31.474   5.6213   21.423   9.6081   36.706   6.9314   36.182   9.8871   51.308   5.2468 -15.12647 11.19303 
1 1 1   -1   17   17 o   31.684   5.6195   14.491   4.4795   8.1342   7.7140   17.725   5.5022   23.817   9.0243   34.721   6.3001 -10.90320 11.00584 
1 1 1   -1   17   18 o   19.944   7.8974   4.8998   6.1083   4.8998   6.1083   0.0000   0.0000   19.944   7.8974  ?   ?  0.000000 7.897357 
1 1 1   -1   17   19 f   18.770   6.2488   5.1944   3.5851  -3.1899   5.6592   10.815   4.6335   13.828   6.4384   26.298   6.7214 -12.47005 9.307516 
1 1 1   -1   17   20 o   26.185   6.1341   10.678   4.1212   0.4956   5.9575   20.023   5.7071   15.979   7.1061   35.988   6.3019 -20.00991 9.497923 
1 1 1   -1   17   21 o   36.474   4.8790   19.555   4.5310   14.502   6.3100   24.934   6.5102   28.503   8.0970   39.646   6.5141 -11.14285 10.39210 
1 1 1   -1   18    1 o   41.143   4.3540   22.533   4.6070   14.532   8.7380   25.614   5.4218   32.406   9.6245   43.806   4.8190 -11.40019 10.76356 
1 1 1   -1   18    2 o   70.675   3.6570   65.806   6.7267   37.159   10.655   84.793   8.6740   51.985   8.1130   80.152   4.1582 -28.16713 9.116488 
1 1 1   -1   18    3 o   66.724   3.6373   58.687   6.3141   72.833   11.482   52.554   7.5599   73.792   6.0102   62.940   4.6319 10.85180 7.587917 
1 1 1   -1   18    4 o  106.297   3.3808  148.439   9.3849  136.461   14.716  156.650   12.184  101.241   5.5876  108.998   4.2804 -7.756996 7.038666 
1 1 1   -1   18    5 o   67.487   3.7741   60.143   6.6249   60.531   11.826   59.965   7.9975   66.857   6.8711   67.209   4.5839 -0.3522568 8.259781 
1 1 1   -1   18    6 o   27.428   6.0449   10.419   4.2132   1.5321   8.5158   13.300   4.8481   21.421   8.9964   31.032   6.1993 -9.610306 10.92549 
1 1 1   -1   18    7 o   92.699   3.5308  113.158   8.5475  112.199   14.203  113.703   10.703   91.407   5.9828   92.700   4.4209 -1.293114 7.438974 
1 1 1   -1   18    8 o  121.747   3.5992  195.454   11.444  177.123   17.763  208.460   14.962  114.790   5.9458  125.358   4.5704 -10.56715 7.499412 
1 1 1   -1   18    9 f   27.363   6.4940   10.525   4.5710  -2.5194   9.0467   14.996   5.2968   19.529   8.7159   32.784   6.4164 -13.25485 10.82299 
1 1 1   -1   18   10 o   19.397   6.5916   4.8389   3.9891   2.0359   9.3500   5.4627   4.4107   22.162   9.3733   20.490   6.9314 1.672165 11.65774 
1 1 1   -1   18   11 o   15.863   7.3471  -4.9859   7.2212   0.0223   8.6903 -16.1584   12.980   20.150   8.7840   18.611   8.9699 1.538504 12.55458 
1 1 1   -1   18   13 o  109.282   4.5215  161.421   12.904   0.0000   0.0000  161.421   12.904  ?   ?   109.282   4.5215 0.000000 4.521508 
1 1 1   -1   18   14 o   97.309   5.8769  132.643   14.865  132.643   14.865   0.0000   0.0000   97.309   5.8769  ?   ?  0.000000 5.876893 
1 1 1   -1   18   15 o   20.315   6.6537   5.9307   4.0708   11.786   8.0588   3.9247   4.7169   27.217   9.3664   18.312   7.0282 8.905563 11.71006 
1 1 1   -1   18   16 o   12.654   5.6422  -0.8091   3.7816  -4.8120   6.4021   1.3360   4.6866   14.243   6.7011   15.687   6.6356 -1.444789 9.430609 
1 1 1   -1   18   17 o   14.646   6.0112   1.7182   3.6810  -3.9064   5.6683   5.8198   4.8405   13.547   6.3520   20.033   7.2272 -6.485489 9.621898 
1 1 1   -1   18   18 o   14.167   6.5907  -2.9410   5.9097  -2.9410   5.9097   0.0000   0.0000   14.167   6.5907  ?   ?  0.000000 6.590722 
1 1 1   -1   18   19 o   13.957   6.1635   0.2247   4.4060  -9.4227   10.104   2.4901   4.8961   15.761   7.6710   16.273   6.8272 -0.5118256 10.26910 
1 1 1   -1   18   20 o   13.839   5.9923   0.9025   3.9890   0.4594   6.2411   1.2085   5.1866   15.890   7.1538   15.380   6.7431 0.5096874 9.830902 
1 1 1   -1   19    1 o   65.922   3.6865   57.368   6.3212   48.862   11.143   61.404   7.6759   59.860   7.2776   68.070   4.3406 -8.210064 8.473768 
1 1 1   -1   19    2 o   16.854   6.2206   3.0313   3.6157   14.182   9.1632   0.9749   3.9351   31.939   9.9322   15.020   6.1958 16.91865 11.70625 
1 1 1   -1   19    3 o  110.008   7.9457  165.113   22.674   0.0000   0.0000  165.113   22.674  ?   ?   110.008   7.9457 0.000000 7.945745 
1 1 1   -1   19    4 o   98.510   3.5560  127.827   9.1483  113.562   14.767  136.711   11.654   91.851   6.1925  101.644   4.3903 -9.793350 7.590927 
1 1 1   -1   19    5 o   76.279   3.7996   76.804   7.5690   60.112   12.788   85.806   9.3907   66.071   7.5466   80.333   4.4942 -14.26188 8.783488 
1 1 1   -1   19    6 f   17.181   6.5629   2.8714   4.1008  -6.0361   9.5314   4.8947   4.5428   18.536   8.5338   19.990   7.0235 -1.453989 11.05239 
1 1 1   -1   19    7 f   16.451   6.1792   2.8147   3.5988   0.7778   9.0973   3.1926   3.9184   21.266   9.1275   17.292   6.4570 3.974199 11.18055 
1 1 1   -1   19    8 o  105.172   3.6387  146.608   9.9939  118.048   15.522  166.832   13.062   92.720   6.4505  111.767   4.4749 -19.04782 7.850694 
1 1 1   -1   19   10 o   54.174   4.9396   40.039   6.9116   56.689   15.563   35.948   7.7141   60.813   10.158   50.838   5.9212 9.974899 11.75757 
1 1 1   -1   19   11 o   15.945   6.3146   2.2477   3.9056   1.9142   8.6764   2.3325   4.3739   20.845   8.9294   16.618   6.6495 4.226654 11.13324 
1 1 1   -1   19   12 o   30.921   6.0457   13.771   4.7070  -1.7383   8.3580   20.976   5.6963   18.357   8.2704   38.429   5.8615 -20.07181 10.13686 
1 1 1   -1   19   13 o   41.507   4.7122   23.940   5.0173   17.003   8.9385   27.131   6.0624   31.970   9.7879   43.812   5.4137 -11.84228 11.18527 
1 1 1   -1   19   14 o   27.225   5.7894   10.894   3.9896   10.312   7.1128   11.161   4.8190   25.481   8.7977   27.051   6.8224 -1.570330 11.13307 
1 1 1   -1   19   15 o   12.680   5.5261   0.0100   3.4374   3.6039   6.0712  -1.6856   4.1702   18.745   7.7099   12.597   5.7411 6.147738 9.612635 
1 1 1   -1   19   16 o   20.219   6.5589   6.2363   3.9592  -0.5075   5.9419   11.621   5.3097   15.588   7.0026   26.797   7.3612 -11.20906 10.15989 
1 1 1   -1   19   17 o   15.801   6.1958   3.0006   3.7255   1.6620   5.4977   4.1372   5.0660   16.276   7.0412   17.953   7.1658 -1.677412 10.04628 
1 1 1   -1   19   18 o   40.305   4.8865   23.903   5.0383   12.596   6.8650   37.104   7.4175   25.854   8.6479   49.111   5.9017 -23.25701 10.46973 
1 1 1   -1   19   19 o   24.007   8.2391   10.747   6.2336   0.0000   0.0000   10.747   6.2336  ?   ?    24.007   8.2391 0.000000 8.239061 
1 1 1   -1   20    1 o   33.038   5.7446   15.002   4.7764  -0.0064   9.6427   19.882   5.4983   21.579   9.3302   38.164   5.6908 -16.58510 10.92872 
1 1 1   -1   20    2 o   46.239   4.6538   28.685   5.5433   21.988   11.107   30.906   6.3970   38.609   10.663   47.859   5.2020 -9.250034 11.86462 
1 1 1   -1   20    3 o   41.448   4.8812   23.204   5.1822   18.800   10.350   24.678   5.9867   35.735   10.437   42.572   5.5144 -6.837044 11.80456 
1 1 1   -1   20    4 o   74.728   3.7897   74.147   7.3715   66.397   12.992   77.826   8.9521   69.166   7.3031   76.304   4.5125 -7.137909 8.584709 
1 1 1   -1   20    5 o   26.417   6.4525   9.9014   4.4132   7.1931   9.4844   10.650   4.9858   25.562   9.9236   27.305   6.9687 -1.743681 12.12604 
1 1 1   -1   20    6 o   32.813   13.424   12.961   18.282   12.961   18.282   0.0000   0.0000   32.813   13.424  ?   ?  0.000000 13.42379 
1 1 1   -1   20    8 o   14.334   5.8972   1.1712   3.5533   0.7543   8.8516   1.2512   3.8796   20.431   8.8865   14.910   6.1515 5.520869 10.80789 
1 1 1   -1   20    9 o   20.612   8.6679   2.7446   7.9219   2.7446   7.9219   0.0000   0.0000   20.612   8.6679  ?   ?  0.000000 8.667899 
1 1 1   -1   20   10 o   15.271   6.1297   1.9292   3.7297  -3.1577   7.4901   3.6064   4.3008   16.670   7.6339   17.754   6.7355 -1.084066 10.18053 
1 1 1   -1   20   11 o   47.055   4.4033   30.501   5.3481   29.517   8.8713   31.062   6.7032   43.798   8.0528   46.764   5.6002 -2.966412 9.808678 
1 1 1   -1   20   12 o   42.254   8.4648   28.481   9.0151   28.481   9.0151   0.0000   0.0000   42.254   8.4648  ?   ?  0.000000 8.464828 
1 1 1   -1   20   13 o   28.486   6.0288   12.150   4.3451   9.3449   6.3784   14.578   5.9353   24.157   8.3317   30.264   7.5379 -6.106575 11.23555 
1 1 1   -1   20   14 o   17.979   6.4889   4.5282   3.9025  -2.4624   5.9037   9.9532   5.2008   14.485   6.6858   24.811   7.4381 -10.32628 10.00124 
1 1 1   -1   20   15 o   16.563   6.4072   3.4726   3.9427   2.5644   5.7016   4.3048   5.4579   17.189   7.2975   18.430   7.4090 -1.240620 10.39933 
1 1 1   -1   20   16 f   16.622   6.4982   3.6270   4.0886   0.0496   5.6907   7.4441   5.8783   15.222   6.8441   21.127   7.9048 -5.905156 10.45601 
1 1 1   -1   20   17 o   15.040   6.3158   2.0971   4.1966  -3.6096   6.0657   7.3367   5.8122   13.600   6.4365   20.716   7.8370 -7.115509 10.14134 
1 1 1   -1   21    1 o   42.342   4.7609   24.308   5.1732   15.773   10.102   27.342   6.0229   32.591   10.467   44.765   5.2517 -12.17389 11.71036 
1 1 1   -1   21    2 o   28.435   6.2711   11.478   4.5317  -7.6695   9.0050   17.971   5.2441   16.994   7.9802   35.944   5.7829 -18.94961 9.855239 
1 1 1   -1   21    3 o   19.608   8.4771   0.5578   7.9583  -1.1781   9.5588   4.4794   14.367   20.322   9.0212   26.806   11.487 -6.483900 14.60592 
1 1 1   -1   21    5 o   14.261   5.8811   1.1183   3.5442  -5.7980   8.5540   2.5517   3.8942   16.984   7.9107   16.293   6.3495 0.6915131 10.14373 
1 1 1   -1   21    6 o   43.775   4.8141   26.330   5.4125   15.513   9.5522   31.445   6.5688   31.369   10.188   47.600   5.3786 -16.23067 11.52087 
1 1 1   -1   21    7 o   26.668   6.2773   10.370   4.2992   9.1210   8.4099   10.812   5.0022   25.471   9.4698   26.976   7.0295 -1.504847 11.79370 
1 1 1   -1   21    8 o   31.531   5.5864   14.216   4.4316   14.868   8.5267   13.974   5.1873   30.286   9.6045   30.737   6.6551 -0.4508381 11.68491 
1 1 1   -1   21    9 o   15.781   6.2387   2.4497   3.8061   3.4871   7.9402   2.1402   4.3368   20.513   8.6548   16.085   6.5543 4.428827 10.85655 
1 1 1   -1   21   10 o   26.434   6.3446   10.532   4.3242   11.074   7.2056   10.227   5.4057   26.096   8.8592   25.511   7.5686 0.5843868 11.65197 
1 1 1   -1   21   11 o   29.998   5.6084   13.256   4.2322   9.0020   6.3909   16.578   5.6482   23.736   8.3311   32.808   6.8150 -9.071629 10.76342 
1 1 1   -1   21   12 o   19.151   6.5811   5.4388   3.9778   4.4353   6.3934   6.0726   5.0811   19.383   7.9349   20.231   7.3884 -0.8484116 10.84208 
1 1 1   -1   21   13 o   20.214   6.6855   6.3852   4.1062  -0.7316   5.8676   13.215   5.7482   15.186   6.8774   28.062   7.6387 -12.87607 10.27857 
1 1 1   -1   21   14 o   18.625   6.6333   5.3526   4.0646  -3.4374   5.5434   15.573   5.9776   13.202   6.2189   30.151   7.5953 -16.94872 9.816470 
1 1 1   -1   21   15 o   10.407   4.9945  -4.2269   3.9268  -3.4213   5.5298  -5.0463   5.5772   13.053   6.1676   12.415   5.9567 0.6378250 8.574494 
1 1 1   -1   21   16 o   21.969   6.8974   8.2938   4.4073   6.5764   6.4530   9.7952   6.0337   19.879   8.0334   22.877   8.0889 -2.998158 11.40022 
1 1 1   -1   22    2 o   58.285   4.0035   45.819   6.0569   44.845   11.142   46.228   7.2163   55.199   7.9592   58.148   4.7948 -2.949226 9.291866 
1 1 1   -1   22    3 o   52.907   4.1419   37.960   5.6771   39.539   10.112   37.234   6.8604   51.777   7.7137   51.890   5.1297 -0.1126022 9.263668 
1 1 1   -1   22    4 o   31.769   5.3820   14.284   4.3058   24.103   8.3848   10.767   5.0179   39.644   8.3620   26.863   7.0602 12.78063 10.94390 
1 1 1   -1   22    5 o   30.490   6.1602   13.562   4.7363   2.1814   8.3906   18.885   5.7379   20.298   8.7399   36.019   6.3311 -15.72106 10.79203 
1 1 1   -1   22    6 o   36.789   5.3397   19.263   4.9803   8.2433   8.9877   24.146   5.9828   24.377   9.6027   41.005   5.7446 -16.62842 11.18984 
1 1 1   -1   22    7 f   35.970   9.0125   21.415   8.4487   21.415   8.4487   0.0000   0.0000   35.970   9.0125  ?   ?  0.000000 9.012465 
1 1 1   -1   22    8 o   39.681   4.8672   22.332   4.9379   12.530   7.5660   29.604   6.5173   27.222   9.0785   45.169   5.6486 -17.94703 10.69232 
1 1 1   -1   22    9 o   29.892   5.6203   13.240   4.2263   6.8445   6.6222   17.635   5.4896   21.591   8.3172   34.040   6.4105 -12.44930 10.50099 
1 1 1   -1   22   10 o   34.918   5.1272   17.749   4.5362   10.835   6.8090   23.267   6.0826   25.110   8.6114   39.241   6.1364 -14.13106 10.57409 
1 1 1   -1   22   11 o   16.281   6.3482   3.2981   3.8942   8.7487   5.5609  -1.9470   5.4551   22.826   7.7825   13.979   6.4434 8.846530 10.10371 
1 1 1   -1   22   12 o   15.214   6.3585   2.1338   4.2224  -9.4775   5.8799   14.496   6.0671   11.359   5.5945   28.692   7.8635 -17.33257 9.650510 
1 1 1   -1   22   13 o   12.317   5.5498  -0.5476   3.7646   2.7049   6.0788  -2.5712   4.7948   16.991   7.3773   12.514   5.8593 4.477699 9.421000 
1 1 1   -1   22   14 o   15.214   6.3076   2.5166   4.1077   0.0570   5.7413   5.0960   5.8795   14.940   6.7807   18.495   7.5948 -3.555242 10.18128 
1 1 1   -1   23    1 o   37.093   5.2233   19.424   4.9196   11.253   8.9175   22.999   5.8985   26.897   9.7933   40.080   5.8043 -13.18230 11.38412 
1 1 1   -1   23    2 o   15.247   6.1378   2.0115   3.7513   2.7203   8.1750   1.8225   4.2221   20.228   8.6665   15.648   6.4320 4.580232 10.79250 
1 1 1   -1   23    3 o   41.521   4.8448   24.212   5.1545   22.982   9.3208   24.753   6.1866   36.884   9.5878   41.319   5.9010 -4.434563 11.25823 
1 1 1   -1   23    4 o   34.894   5.2906   17.495   4.6700   8.5045   7.2934   23.742   6.0797   23.662   8.8145   40.284   5.9588 -16.62237 10.63972 
1 1 1   -1   23    5 o   11.232   5.1544  -1.8396   3.4389  -3.0101   6.3052  -1.3440   4.1029   14.836   6.8693   12.721   5.7569 2.114779 8.962675 
1 1 1   -1   23    6 o   22.767   6.1739   7.9354   3.7634   14.524   6.8782   5.1202   4.4961   29.234   8.5002   19.012   6.9490 10.22206 10.97916 
1 1 1   -1   23    7 o   58.581   3.7259   47.291   5.6704   36.496   8.0844   57.745   7.9554   48.937   6.4855   63.658   4.8211 -14.72055 8.081180 
1 1 1   -1   23    8 o   13.559   5.8829   0.5124   3.8603   0.6077   5.9896   0.4447   5.0488   16.115   7.1479   15.005   6.6134 1.110205 9.738046 
1 1 1   -1   23    9 o   13.421   5.8278   0.5921   3.7947   0.8255   5.7114   0.4076   5.0774   15.779   6.9904   14.848   6.5838 0.9308662 9.602715 
1 1 1   -1   23   10 f   21.055   6.7209   7.3348   4.1701   6.6824   6.1329   7.8959   5.6871   20.243   7.9457   21.375   7.8150 -1.131317 11.14488 
1 1 1   -1   23   11 o   10.294   4.9275  -3.8425   3.7669  -1.7538   5.3132  -5.9534   5.3414   13.546   6.2839   11.706   5.6691 1.839800 8.463190 
1 1 1   -1   23   12 o   11.492   5.3670  -2.1674   3.9794  -6.4902   5.7819   1.7231   5.4852   11.999   5.8313   15.693   6.9060 -3.694033 9.038652 
1 1 1   -1   24    1 o   45.914   6.8339   32.112   7.9444   32.112   7.9444   0.0000   0.0000   45.914   6.8339  ?   ?  0.000000 6.833909 
1 1 1   -1   24    2 o   35.958   4.9823   18.593   4.5530   6.5516   6.7852   28.456   6.1407   21.386   8.3682   44.233   5.4299 -22.84682 9.975529 
1 1 1   -1   24    3 o   26.571   5.9884   10.746   4.0560   1.7767   6.3814   16.825   5.2536   17.435   7.5642   33.212   6.2874 -15.77725 9.836105 
1 1 1   -1   24    4 o   16.820   7.3290   1.4771   6.0434   1.4771   6.0434   0.0000   0.0000   16.820   7.3290  ?   ?  0.000000 7.329024 
1 1 1   -1   24    5 o   38.628   4.6882   21.508   4.6325   14.367   6.4470   29.130   6.6609   28.698   8.1956   43.821   5.9763 -15.12283 10.14323 
1 1 1   -1   24    6 o   25.179   6.3510   10.150   4.1756   10.536   6.3739   9.8591   5.5266   24.217   8.3301   23.841   7.7499 0.3754883 11.37769 
1 1 1   -1   24    7 o   13.739   5.8587   1.2031   3.7045  -0.7070   5.6310   2.6606   4.9189   14.612   6.6640   16.226   6.8271 -1.613752 9.540323 
1 1 1   -1   24    8 o   21.766   6.9642   8.1238   4.4754  -2.4176   6.1263   20.186   6.5535   14.120   6.6150   33.998   7.5751 -19.87820 10.05686 
1 1 1   -1   24    9 o   12.453   5.6519  -0.6998   3.9891   1.2581   5.8652  -2.3850   5.4414   15.740   7.0217   13.313   6.2364 2.426129 9.391330 
1 1 1   -1   25    1 o   19.840   6.5579   6.1843   3.9512   0.9366   5.6122   11.342   5.5638   15.840   6.9776   25.752   7.6872 -9.912271 10.38175 
1 1 1   -1   25    2 o   14.462   6.0461   1.7328   3.8195   1.2859   5.8760   2.0597   5.0261   16.196   7.1368   15.974   6.8183 0.2220449 9.870321 
1 1 1   -1   25    3 o   21.499   8.2366   7.9962   6.4709   7.9962   6.4709   0.0000   0.0000   21.499   8.2366  ?   ?  0.000000 8.236636 
1 1 1   -1   25    4 o   9.6044   4.6676  -5.1486   3.7042  -6.5237   5.5788  -4.0642   4.9538   11.849   5.7514   12.016   5.7237 -0.1667547 8.114164 
1 1 1   -1   25    5 o   15.281   6.2472   2.6925   3.9560   1.1134   6.1294   3.8199   5.1791   15.924   7.1357   17.157   7.0953 -1.232459 10.06287 
1 1 1   -1   25    6 o   16.954   6.6135   4.2057   4.2280   5.4063   6.2071   3.1666   5.7748   18.783   7.7677   16.913   7.2661 1.869629 10.63637 
1 1 1   -1   26    1 o   19.083   6.7162   6.0070   4.1549   3.3427   5.8704   8.6814   5.8814   17.164   7.3486   21.764   7.9489 -4.600555 10.82531 
1 1 1   -1   26    2 o   13.003   5.7399   0.3746   3.8175  -0.6563   5.4009   1.4039   5.3966   14.156   6.4826   15.414   6.8136 -1.258827 9.404678 
1 1 1   -1   26    3 f   14.396   6.1077   1.8538   3.9899  -2.4930   5.6888   6.0619   5.5973   13.456   6.3265   19.062   7.5562 -5.606224 9.854976 
1 1 1    0  -26    1 o   10.246   4.9117  -4.0449   3.7732  -3.5561   4.9508  -4.7222   5.8281   12.266   5.8077   12.868   6.1513 -0.6020441 8.459784 
1 1 1    0  -26    2 o   11.517   5.3379  -1.9446   3.8208   4.1741   5.4017  -8.0713   5.4052   17.831   7.2960   11.138   5.4611 6.693399 9.113461 
1 1 1    0  -26    3 o   23.016   6.5603   8.6762   4.1350   4.2961   5.6155   13.864   6.1115   18.126   7.4303   27.882   7.9853 -9.756271 10.90751 
1 1 1    0  -26    4 o   18.886   7.6497   4.9874   5.8658   0.0000   0.0000   4.9874   5.8658  ?   ?    18.886   7.6497 0.000000 7.649735 
1 1 1    0  -26    5 o   42.878   4.3661   26.339   4.8209   46.318   7.1939   10.053   6.4950   56.282   4.9445   23.654   8.3893 32.62732 9.738044 
1 1 1    0  -26    6 o   14.312   5.9634   1.7088   3.6978   9.1639   5.0449  -6.9464   5.4359   23.249   7.3894   11.644   5.6577 11.60533 9.306577 
1 1 1    0  -26    7 o   16.648   6.2626   3.8270   3.6992   2.1204   4.9271   6.0318   5.6004   15.957   6.7795   19.808   7.6436 -3.850425 10.21693 
1 1 1    0  -26    8 o   17.318   6.3005   4.3693   3.6899   7.7124   5.0551   0.5565   5.3985   21.526   7.4176   15.289   6.7835 6.236959 10.05174 
1 1 1    0  -26    9 o   11.345   5.2139  -1.5910   3.5365  -0.0202   4.6567  -3.7316   5.4360   14.051   6.2635   12.954   6.1193 1.097078 8.756517 
1 1 1    0  -26   10 o   9.1729   4.4531  -4.8062   3.3475  -2.9855   4.5786  -6.8970   4.9065   12.139   5.6973   10.903   5.3150 1.236335 7.791554 
1 1 1    0  -26   11 o   10.681   5.0771  -3.5944   3.8560  -3.7216   4.6141  -3.2999   7.0213   11.811   5.5967   14.909   7.0156 -3.097760 8.974512 
1 1 1    0  -26   13 o   20.697   8.9094   5.9919   8.7146   0.0000   0.0000   5.9919   8.7146  ?   ?    20.697   8.9094 0.000000 8.909363 
1 1 1    0  -26   14 o   16.199   6.2694   3.4639   3.7764   4.2536   5.3591   2.6850   5.3222   17.971   7.3003   16.654   7.0593 1.317053 10.15516 
1 1 1    0  -25    1 o   21.018   7.9708   6.7178   6.0215   8.2416   8.1919   4.9267   8.8812   22.809   9.1096   20.905   8.9967 1.903578 12.80332 
1 1 1    0  -25    2 o   14.985   6.0738   2.1284   3.7008   1.7643   4.7024   2.7208   5.9985   15.763   6.6561   17.742   7.5060 -1.978613 10.03212 
1 1 1    0  -25    3 o   28.789   5.5021   12.281   3.9859   9.8990   5.3140   15.345   6.0270   24.679   7.5455   30.754   7.5580 -6.074963 10.67974 
1 1 1    0  -25    4 o   26.799   5.6276   10.714   3.8132   10.621   4.9770   10.846   5.9335   25.802   7.1429   25.607   7.9971 0.1945877 10.72265 
1 1 1    0  -25    5 o   21.177   6.3910   6.8642   3.8301   8.8749   5.0647   4.1781   5.8539   23.582   7.3924   18.910   7.6481 4.671762 10.63675 
1 1 1    0  -25    6 o   22.874   6.0447   7.9600   3.6652   11.998   4.9588   3.0968   5.4416   27.654   6.8912   17.703   7.2924 9.950291 10.03333 
1 1 1    0  -25    7 o   19.360   6.2457   5.5870   3.5939   9.0095   4.7369   0.9448   5.5168   23.883   7.0848   16.134   7.0165 7.748898 9.971236 
1 1 1    0  -25   10 o   13.829   5.8064   1.1457   3.5460  -3.7629   4.6035   8.3079   5.5607   12.011   5.6608   22.794   7.7823 -10.78246 9.623356 
1 1 1    0  -25   11 o   16.413   6.0742   3.5384   3.4523   8.5099   4.7102  -2.2323   5.0747   23.118   7.1098   13.503   6.2204 9.615264 9.446835 
1 1 1    0  -25   12 o   28.454   5.6071   12.117   4.0184   27.336   5.9104  -0.9639   5.4798   43.249   5.3469   14.717   6.6572 28.53199 8.538574 
1 1 1    0  -25   13 o   30.091   5.3061   13.398   4.0173   19.382   5.6396   7.2334   5.7239   35.522   6.3105   21.402   7.8379 14.12054 10.06256 
1 1 1    0  -25   14 f   12.137   5.3068   0.0416   3.1931  -1.9307   4.0827   3.1483   5.1240   12.114   5.5801   17.184   7.0772 -5.070437 9.012465 
1 1 1    0  -25   15 o   10.226   4.8066  -2.6813   3.2795  -2.2162   4.5501  -3.1841   4.7310   12.612   5.8380   12.346   5.7932 0.2660141 8.224559 
1 1 1    0  -25   16 o   16.565   6.1015   3.8117   3.4758   7.5504   4.7914  -0.3409   5.0497   21.499   7.2246   14.393   6.4612 7.106655 9.692347 
1 1 1    0  -25   17 o   14.653   5.9583   2.1356   3.5743   8.0328   5.0376  -3.8429   5.0722   21.990   7.4077   12.463   5.8946 9.526442 9.466792 
1 1 1    0  -24    1 o   38.627   4.7425   21.007   4.6835   22.498   6.0740   18.820   7.3554   39.080   6.1552   34.092   8.3319 4.987274 10.35893 
1 1 1    0  -24    2 o   18.338   6.8032   4.3635   4.3358   9.3449   5.8355  -1.7758   6.4784   24.456   7.9642   15.828   7.1911 8.627401 10.73035 
1 1 1    0  -24    3 o   19.660   6.6777   5.5191   4.0940   7.6209   5.1111   1.7566   6.8384   22.506   7.4596   18.357   7.8973 4.149237 10.86337 
1 1 1    0  -24    4 o   16.099   6.4413   2.4538   4.1039   1.8226   4.5237   5.3889   9.7543   15.982   6.6221   22.783   9.6014 -6.800816 11.66358 
1 1 1    0  -24    6 o   19.052   8.6441  -1.3268   9.3213   0.0000   0.0000  -1.3268   9.3213  ?   ?    19.052   8.6441 0.000000 8.644130 
1 1 1    0  -24    7 o   15.440   5.9965   2.5059   3.4641   6.0694   4.1312  -5.9332   6.3575   20.446   6.7032   13.793   6.5455 6.652867 9.368894 
1 1 1    0  -24    8 o   15.982   6.0766   2.9223   3.5054   4.6747   4.3812  -0.1953   5.8437   18.805   6.8617   16.072   7.0979 2.732578 9.872408 
1 1 1    0  -24    9 o   13.240   5.5890   0.7056   3.3140   1.0438   3.9495  -0.0992   6.0920   14.521   6.1141   16.407   7.2463 -1.885111 9.481091 
1 1 1    0  -24   10 o   54.148   3.7080   39.890   5.2118   60.094   7.4180   20.194   7.3242   66.048   4.3245   35.776   8.0356 30.27216 9.125342 
1 1 1    0  -24   11 o   28.604   5.1739   11.763   3.7227   15.283   4.7440   6.1207   6.0056   32.330   5.8336   21.135   7.9734 11.19471 9.879529 
1 1 1    0  -24   12 o   10.331   4.8181  -2.5146   3.1901  -2.3033   3.8469  -2.9798   5.7081   11.707   5.4013   14.179   6.5550 -2.472122 8.493611 
1 1 1    0  -24   13 o   14.543   5.8466   1.8908   3.3989   1.2417   4.2865   2.9899   5.5783   15.055   6.3558   17.936   7.3853 -2.881489 9.743701 
1 1 1    0  -24   14 o   41.436   4.1749   23.834   4.4561   33.429   6.1211   13.014   6.4998   48.629   4.8859   28.137   8.2866 20.49247 9.619753 
1 1 1    0  -24   15 o   37.991   5.7923   21.248   5.5651   21.248   5.5651   0.0000   0.0000   37.991   5.7923  ?   ?  0.000000 5.792312 
1 1 1    0  -24   16 o   17.072   5.9416   4.1002   3.2473   3.7136   4.3116   4.6069   4.9361   17.303   6.6983   18.659   7.1827 -1.355457 9.821362 
1 1 1    0  -24   17 o   16.134   6.0450   3.3622   3.4399   5.0015   4.7787   1.5992   4.9557   18.871   7.1141   15.870   6.7720 3.001007 9.821945 
1 1 1    0  -24   18 f   25.990   5.6239   10.224   3.7063   15.953   5.2836   4.6739   5.2005   31.922   6.5573   18.650   7.3180 13.27206 9.826006 
1 1 1    0  -24   19 o   23.727   5.7582   8.6378   3.5319   12.110   4.9877   5.1457   5.0020   27.337   6.9662   18.961   7.2470 8.376276 10.05219 
1 1 1    0  -23    1 o   44.819   4.7460   27.705   5.4705   26.995   6.1157   30.548   12.236   43.870   5.4560   42.635   10.936 1.234470 12.22172 
1 1 1    0  -23    3 o   33.343   8.6626   17.192   7.6113   14.964   13.607   18.207   9.1822   30.993   11.927   33.709   9.8269 -2.715590 15.45393 
1 1 1    0  -23    4 o   40.765   4.6104   22.815   4.8218   28.302   5.8905   11.671   8.3946   45.232   5.0742   27.796   9.5599 17.43603 10.82305 
1 1 1    0  -23    5 o   14.881   5.9871   1.7199   3.5672   3.7784   3.9878  -6.5228   7.9800   17.744   6.5355   15.905   7.4828 1.839005 9.935088 
1 1 1    0  -23    6 o   13.971   5.8645   0.7653   3.6156  -0.9845   4.0494   7.6460   8.0298   13.199   5.8647   24.259   9.2034 -11.06044 10.91321 
1 1 1    0  -23    7 o   53.382   3.9170   38.457   5.4225   44.605   6.7323   27.101   9.1495   57.200   4.5443   42.216   8.5912 14.98355 9.719007 
1 1 1    0  -23    8 o   9.3202   4.4740  -4.2956   3.1544  -4.0046   3.5374  -5.4254   6.9696   10.272   4.8770   15.079   7.0617 -4.806977 8.582120 
1 1 1    0  -23    9 o   24.900   5.9432   8.9571   3.8110   11.394   4.3958   1.5839   7.6468   28.056   6.1676   19.538   8.3767 8.517498 10.40232 
1 1 1    0  -23   10 o   56.242   3.7106   42.604   5.4194   45.981   6.7083   36.260   9.1951   58.052   4.4589   49.771   7.2906 8.281506 8.546028 
1 1 1    0  -23   11 o   15.560   5.9274   2.6101   3.3393   0.3398   3.6895   12.896   7.8532   13.632   5.8309   28.679   9.2305 -15.04702 10.91790 
1 1 1    0  -23   12 o   21.128   5.9605   6.4779   3.4316   7.7842   3.9280   2.2680   7.0518   23.021   6.3346   19.220   8.1351 3.801147 10.31057 
1 1 1    0  -23   13 o   58.412   3.6061   46.051   5.4739   61.092   7.1025   24.045   8.5908   67.013   4.0778   39.121   8.6395 27.89227 9.553484 
1 1 1    0  -23   14 o   21.213   5.9462   6.5891   3.4266   3.4092   4.0393   14.752   6.4717   17.141   6.5216   30.717   7.9914 -13.57624 10.31474 
1 1 1    0  -23   15 o   13.235   5.4397   1.1348   3.0194   1.4600   3.5229   0.2347   5.8609   14.346   5.8836   16.385   7.1762 -2.038543 9.279757 
1 1 1    0  -23   16 f   29.301   4.8403   12.191   3.5745   12.316   4.3302   11.922   6.3328   28.909   5.9344   27.281   8.2143 1.628090 10.13374 
1 1 1    0  -23   17 o   34.797   4.3478   16.893   3.8648   18.993   4.7965   13.008   6.5255   36.458   5.1837   28.299   8.2941 8.159649 9.780773 
1 1 1    0  -23   18 o   23.793   5.9113   8.4988   3.6567   14.835   5.1530   2.0713   5.1900   31.235   6.5275   16.738   7.0260 14.49776 9.590228 
1 1 1    0  -23   19 o   15.766   5.8254   3.1837   3.1727   5.2191   4.2575   0.6418   4.7578   19.024   6.7874   15.009   6.5216 4.015234 9.412732 
1 1 1    0  -23   20 o   16.247   5.8652   3.5812   3.1887   1.5491   4.1252   6.5975   5.0260   14.901   6.2600   20.717   7.3764 -5.816432 9.674623 
1 1 1    0  -23   21 o   23.095   5.7202   8.1311   3.4320   13.851   4.8518   2.4025   4.8554   29.835   6.4175   16.374   6.8287 13.46189 9.370975 
1 1 1    0  -22    1 o   39.040   5.4135   21.105   5.3708   21.105   5.3708   0.0000   0.0000   39.040   5.4135  ?   ?  0.000000 5.413516 
1 1 1    0  -22    2 o   56.057   3.9301   42.128   5.7171   43.939   6.8888   38.121   10.248   56.954   4.6727   51.360   7.8930 5.593472 9.172399 
1 1 1    0  -22    3 o   20.639   8.7814   1.7012   8.2888   0.0000   0.0000   1.7012   8.2888  ?   ?    20.639   8.7814 0.000000 8.781393 
1 1 1    0  -22    4 f   48.437   4.1067   31.546   5.1458   35.607   6.2963   23.379   8.9299   51.235   4.7601   39.606   8.8559 11.62905 10.05412 
1 1 1    0  -22    5 o   33.163   5.0250   15.146   4.2156   15.826   4.9215   13.272   8.1691   33.639   5.8125   29.934   9.3893 3.704824 11.04280 
1 1 1    0  -22    6 o   57.691   3.7650   44.464   5.6414   51.606   7.0070   31.305   9.5113   61.939   4.3597   46.428   8.1413 15.51043 9.235135 
1 1 1    0  -22    7 o   57.450   3.5968   44.012   5.3691   42.008   6.2899   49.394   10.307   55.855   4.3463   59.384   6.7670 -3.528461 8.042582 
1 1 1    0  -22    8 o   36.714   4.9064   18.469   4.5866   22.522   5.3505   7.2376   8.9069   40.500   5.1773   24.940   9.6351 15.55931 10.93801 
1 1 1    0  -22    9 o   13.859   5.6708   1.1142   3.2633   2.0337   3.5557  -3.7966   8.2171   15.335   6.0402   17.590   8.0329 -2.255320 10.05042 
1 1 1    0  -22   10 o   36.806   4.5806   18.483   4.3076   19.674   4.8620   14.134   9.2889   37.823   5.0482   30.649   10.051 7.174049 11.24792 
1 1 1    0  -22   11 o   16.514   5.9084   3.3046   3.2282   3.1812   3.5177   3.9637   8.1266   16.650   6.1373   21.864   8.9478 -5.214367 10.85038 
1 1 1    0  -22   12 o   23.228   5.4035   7.6450   3.2160   7.7261   3.5318   7.2512   7.7817   23.266   5.8257   24.055   9.0759 -0.7892570 10.78474 
1 1 1    0  -22   13 o   55.272   3.6112   40.932   5.1839   41.499   6.1120   39.477   9.7852   55.383   4.2585   52.265   7.3740 3.118717 8.515334 
1 1 1    0  -22   14 o   47.628   3.8862   30.614   4.7915   34.478   5.6788   21.064   8.9273   50.356   4.3614   36.729   9.2983 13.62665 10.27031 
1 1 1    0  -22   15 o   17.922   5.8989   4.3846   3.1982   4.6417   3.6041   3.4317   6.9375   18.525   6.2656   20.085   8.2491 -1.559961 10.35882 
1 1 1    0  -22   16 o   49.873   3.6716   33.587   4.7484   34.171   5.6827   32.238   8.6438   49.952   4.4012   46.683   7.3317 3.268913 8.551250 
1 1 1    0  -22   17 o   24.640   5.4909   8.7761   3.4430   9.7659   4.0329   6.1156   6.6120   25.786   6.0865   21.776   8.3299 4.010471 10.31661 
1 1 1    0  -22   18 o   38.544   4.2200   20.485   4.1784   27.251   5.0864   6.4431   7.3275   44.389   4.4476   22.280   8.7023 22.10818 9.772973 
1 1 1    0  -22   19 o   35.432   4.3746   17.465   3.9619   23.982   4.9611   5.9925   6.5826   41.424   4.6673   21.368   8.2753 20.05552 9.500750 
1 1 1    0  -22   20 o   10.257   4.7470  -2.0558   3.0057   2.6766   3.8111  -9.8422   4.8885   15.906   6.2572   10.143   5.0152 5.763638 8.019072 
1 1 1    0  -22   23 o   21.818   7.6869   7.5706   5.4442   0.0000   0.0000   7.5706   5.4442  ?   ?    21.818   7.6869 0.000000 7.686894 
1 1 1    0  -21    1 o   90.467   3.5727  108.225   8.4408  114.211   10.598   97.843   13.958   92.643   4.3805   84.665   6.3594 7.978012 7.722091 
1 1 1    0  -21    2 o   64.794   3.8435   55.775   6.4746   54.033   7.7201   59.906   11.888   63.506   4.6881   65.891   7.0164 -2.385311 8.438471 
1 1 1    0  -21    3 o   77.395   4.5185   79.932   9.0931   79.932   9.0931   0.0000   0.0000   77.395   4.5185  ?   ?  0.000000 4.518536 
1 1 1    0  -21    4 o   44.324   4.7320   26.445   5.3928   32.173   6.4743   13.467   9.7456   48.808   5.1575   30.997   10.302 17.81041 11.52080 
1 1 1    0  -21    5 o   44.887   4.4742   27.026   5.1749   35.047   6.3065   10.495   9.0540   51.081   4.7833   28.226   9.9156 22.85443 11.00906 
1 1 1    0  -21    6 o   44.620   4.4040   26.690   5.0649   32.959   6.0570   12.112   9.2357   49.534   4.7402   29.683   10.030 19.85049 11.09374 
1 1 1    0  -21    7 o   55.188   3.7740   40.465   5.4067   39.666   6.4180   42.418   10.034   54.424   4.5576   55.350   7.1060 -0.9258118 8.441993 
1 1 1    0  -21    8 o   27.709   5.7880   10.698   4.0532   14.685   4.5503  -4.6205   8.9187   32.657   5.5329   18.352   8.3761 14.30553 10.03855 
1 1 1    0  -21    9 o   26.417   5.6746   9.7361   3.7980   8.9968   4.2234   12.862   8.6837   25.267   6.3949   30.081   9.7088 -4.813848 11.62567 
1 1 1    0  -21   10 o  100.229   4.0227  133.395   10.530  133.395   10.530   0.0000   0.0000  100.229   4.0227  ?   ?  0.000000 4.022733 
1 1 1    0  -21   11 o   70.497   3.3483   65.709   6.1644   70.782   7.4561   54.753   10.957   72.896   3.9312   62.848   6.7837 10.04884 7.840476 
1 1 1    0  -21   12 o   56.329   3.5554   42.215   5.2032   42.799   6.0333   40.522   10.279   56.542   4.1142   53.490   7.5697 3.051464 8.615536 
1 1 1    0  -21   13 o   60.438   3.5750   48.631   5.6176   46.314   6.4700   55.724   11.323   58.745   4.2460   63.087   6.9899 -4.342213 8.178434 
1 1 1    0  -21   14 o   85.804   3.3146   97.579   7.4273  103.386   9.0963   85.962   12.865   88.045   3.9561   78.814   6.3035 9.230568 7.442052 
1 1 1    0  -21   15 o   34.545   4.4417   16.269   3.9142   14.013   4.3833   25.152   8.6970   31.667   5.4998   41.254   8.3588 -9.586660 10.00587 
1 1 1    0  -21   16 o   30.104   5.1588   12.639   3.9098   14.448   4.5818   7.7955   7.4986   32.033   5.6852   24.354   8.9632 7.679461 10.61417 
1 1 1    0  -21   17 o   19.254   6.5747   4.9615   3.9689   4.8732   4.3541   5.3955   9.6503   19.393   6.8699   23.692   9.7296 -4.298840 11.91055 
1 1 1    0  -21   20 o   32.197   4.4571   14.419   3.6472   17.384   4.4568   8.4096   6.3458   35.143   4.9968   23.774   8.3041 11.36862 9.691556 
1 1 1    0  -21   21 o   39.389   3.8338   21.222   3.8936   26.176   5.0718   14.112   6.0762   43.403   4.5419   30.042   7.7070 13.36061 8.945744 
1 1 1    0  -21   22 f   30.149   4.5261   12.813   3.4535   11.165   4.5438   15.068   5.3143   27.115   6.5009   31.509   6.6663 -4.393646 9.311407 
1 1 1    0  -21   23 o   37.731   3.8745   19.693   3.7635   35.193   5.5771   6.7330   5.0997   50.239   4.2920   21.116   7.4397 29.12310 8.588978 
1 1 1    0  -21   24 o   10.581   4.7833  -1.0471   2.8235  -0.1956   3.9965  -1.8957   3.9896   13.298   5.8714   12.081   5.5469 1.216248 8.077212 
1 1 1    0  -20    1 o   61.171   3.8618   49.548   6.1375   50.525   7.3355   47.269   11.206   61.598   4.5930   58.635   7.4895 2.963337 8.785725 
1 1 1    0  -20    2 o  100.666   3.4041  133.335   8.9491  143.917   11.425  116.534   14.396  104.381   4.1913   93.213   5.9447 11.16782 7.273677 
1 1 1    0  -20    3 o   24.622   6.4105   8.4222   4.1624   9.4120   4.7259   4.9987   8.7894   25.992   6.8616   24.015   9.4848 1.976633 11.70648 
1 1 1    0  -20    4 o   45.230   7.7040   28.393   8.7737   28.112   15.201   28.533   10.744   43.608   12.624   44.741   9.4894 -1.133125 15.79287 
1 1 1    0  -20    5 o   69.839   3.7237   64.420   6.7671   81.218   8.4798   34.963   11.229   78.336   4.1600   49.854   8.9541 28.48175 9.873224 
1 1 1    0  -20    6 o   88.377   3.4515  102.753   7.9660  111.942   10.085   87.510   12.989   92.080   4.1940   80.666   6.2138 11.41414 7.496688 
1 1 1    0  -20    7 o  105.443   3.3612  146.229   9.2558  168.610   12.122  114.940   14.333  113.026   4.1069   92.596   5.9589 20.42944 7.237038 
1 1 1    0  -20    8 o   71.799   3.4303   67.833   6.4320   72.172   7.7884   58.527   11.407   73.840   4.0544   65.663   6.7478 8.177681 7.872162 
1 1 1    0  -20    9 o   61.180   3.7096   49.504   5.8990   47.939   6.8828   53.836   11.450   60.041   4.4206   62.792   7.1077 -2.750996 8.370259 
1 1 1    0  -20   10 o   22.907   6.0616   7.2785   3.6826   8.1472   4.0711   3.3681   8.6378   24.199   6.3589   22.669   9.2451 1.530727 11.22082 
1 1 1    0  -20   11 o   35.208   4.7916   16.749   4.2912   17.089   4.8467   15.513   9.2310   35.413   5.4126   32.969   9.9153 2.443577 11.29645 
1 1 1    0  -20   12 o   57.745   3.7048   44.199   5.5574   45.386   6.5426   41.124   10.531   58.363   4.3233   54.404   7.6216 3.958992 8.762410 
1 1 1    0  -20   13 o   92.914   3.5301  113.986   8.5658  118.682   9.8482   99.396   17.360   94.666   3.9835   84.572   7.9533 10.09313 8.895174 
1 1 1    0  -20   16 o   77.378   3.2928   79.229   6.6539   87.196   8.1998   63.869   11.386   80.968   3.8779   67.926   6.4980 13.04240 7.567148 
1 1 1    0  -20   17 o   57.304   3.4767   43.734   5.1783   50.719   6.2083   27.764   9.3871   61.582   3.8802   43.405   8.5853 18.17650 9.421430 
1 1 1    0  -20   18 f   14.887   5.5917   2.3605   2.9470   3.0468   3.2260  -1.1009   7.2445   16.159   5.8893   17.757   7.8694 -1.598072 9.829057 
1 1 1    0  -20   19 o   59.877   3.3240   47.837   5.1772   54.986   6.3977   34.274   8.8126   63.981   3.8468   48.781   7.1280 15.19965 8.099776 
1 1 1    0  -20   20 f   28.695   4.7192   11.473   3.4135   12.891   3.9783   7.5141   6.6463   30.258   5.2234   23.385   8.4638 6.873280 9.945832 
1 1 1    0  -20   21 o   16.780   5.5254   3.8314   2.8059   3.3655   3.2786   5.1066   5.4241   16.455   5.9463   20.181   7.5850 -3.726143 9.637942 
1 1 1    0  -20   22 o   31.854   4.0280   13.968   3.2759   17.187   4.0444   7.8251   5.5861   35.168   4.5073   22.982   7.8003 12.18617 9.008893 
1 1 1    0  -20   23 o   43.204   3.3989   25.280   3.8040   37.086   5.3997   13.649   5.3598   52.034   4.0045   29.903   6.9889 22.13018 8.054849 
1 1 1    0  -20   24 o   24.647   4.9687   8.7892   3.0877   11.021   4.3094   6.4343   4.4263   27.011   6.2355   20.746   6.9439 6.264847 9.332731 
1 1 1    0  -20   25 f   50.227   3.1195   34.169   4.0716   49.461   6.2233   22.725   5.3837   59.790   4.0088   39.552   5.3493 20.23783 6.684732 
1 1 1    0  -19    1 o  154.018   3.4325  311.658   13.806  337.143   18.972  282.965   20.130  159.823   4.5454  146.149   5.2743 13.67406 6.962653 
1 1 1    0  -19    2 o   57.188   3.8638   43.220   5.7367   51.131   7.0494   27.709   9.8707   62.126   4.3729   44.492   8.8070 17.63390 9.832828 
1 1 1    0  -19    3 o   42.443   4.3388   23.982   4.7416   23.410   5.4676   25.719   9.5227   41.770   5.1194   42.844   8.8052 -1.073887 10.18529 
1 1 1    0  -19    4 o   18.497   6.4110   4.1292   3.7788   7.4736   4.2039  -9.9452   8.6239   23.359   6.5997   16.115   7.6405 7.243792 10.09626 
1 1 1    0  -19    5 o   52.397   4.0569   36.349   5.5081   40.525   6.6380   27.116   9.8696   55.230   4.6454   44.005   8.8941 11.22429 10.03417 
1 1 1    0  -19    6 o   60.587   3.6180   48.409   5.6985   46.448   6.7031   53.518   10.822   59.209   4.3658   63.004   6.6790 -3.794689 7.979324 
1 1 1    0  -19    7 o   45.546   4.0995   27.529   4.8238   28.423   5.5460   24.750   9.7765   46.179   4.6626   41.912   9.1855 4.266552 10.30110 
1 1 1    0  -19    8 o   74.441   3.3757   72.777   6.5624   72.066   7.8986   74.362   11.792   73.862   4.1111   74.523   6.1129 -0.6615372 7.366716 
1 1 1    0  -19    9 o   74.157   3.4043   72.242   6.5928   77.516   8.0326   61.356   11.541   76.620   4.0285   67.474   6.6351 9.146675 7.762355 
1 1 1    0  -19   12 o   78.740   3.3912   81.511   6.9734   89.764   8.6294   65.979   11.838   82.520   4.0043   69.912   6.5608 12.60831 7.686270 
1 1 1    0  -19   13 o   58.648   3.5080   45.422   5.3483   47.258   6.2515   40.410   10.329   59.720   4.0320   54.214   7.4962 5.505604 8.511786 
1 1 1    0  -19   14 o   99.399   3.1407  129.898   8.1529  139.700   10.248  112.999   13.456  102.915   3.8130   91.855   5.6368 11.06084 6.805295 
1 1 1    0  -19   15 o   42.145   3.9393   23.673   4.2855   22.410   4.8499   28.172   9.1532   40.837   4.6294   44.702   8.1406 -3.865128 9.364848 
1 1 1    0  -19   16 o   18.244   5.7666   4.4352   3.0757   3.8251   3.3705   7.4723   7.5200   17.558   6.0565   24.747   8.9959 -7.189039 10.84466 
1 1 1    0  -19   17 o   16.334   5.7407   3.2315   3.0349   3.2396   3.3217   3.1907   7.4660   16.652   5.9895   21.090   8.5975 -4.437954 10.47813 
1 1 1    0  -19   18 o   32.315   4.2267   14.144   3.4814   13.840   3.8466   15.519   8.1864   31.805   4.7789   32.362   9.2329 -0.5568562 10.39636 
1 1 1    0  -19   19 o   57.789   3.2164   44.336   4.8349   43.637   5.6557   46.234   9.3187   57.141   3.8119   57.726   6.2828 -0.5852928 7.348792 
1 1 1    0  -19   20 o   22.777   4.8076   7.2540   2.7699   7.5216   3.0299   5.8927   6.8346   23.119   5.1503   22.362   8.4892 0.7564774 9.929347 
1 1 1    0  -19   21 o   55.428   5.7641   42.841   8.2216   0.0000   0.0000   42.841   8.2216  ?   ?    55.428   5.7641 0.000000 5.764085 
1 1 1    0  -19   22 o   16.085   5.9821   2.9897   3.3564   3.5493   4.5130   2.2971   5.0210   17.917   6.8751   17.239   7.0417 0.6777420 9.841357 
1 1 1    0  -19   23 o   24.822   5.3278   8.8496   3.3503   14.545   4.7837   3.3664   4.6938   31.676   6.0024   17.783   6.9596 13.89343 9.190482 
1 1 1    0  -19   24 o   33.457   4.0484   15.417   3.4653   18.831   5.0633   12.409   4.7527   36.279   5.5182   28.856   6.4670 7.423098 8.501321 
1 1 1    0  -19   25 o   11.071   4.7592   0.1136   2.4802   0.3236   3.5508  -0.0864   3.4657   13.198   5.6841   12.694   5.5402 0.5033398 7.937425 
1 1 1    0  -19   26 o   19.785   6.7206   5.8005   4.1467   5.8005   4.1467   0.0000   0.0000   19.785   6.7206  ?   ?  0.000000 6.720559 
1 1 1    0  -18    1 o   47.752   4.0274   30.184   4.9755   32.869   5.9957   24.246   8.9168   49.733   4.6711   41.770   8.4643 7.963188 9.667624 
1 1 1    0  -18    2 o   91.296   3.2650  109.309   7.7844  112.378   9.8889  104.309   12.622   92.454   4.0957   88.673   5.4776 3.780952 6.839504 
1 1 1    0  -18    3 o   35.083   4.6128   16.481   4.1239   18.404   4.8003   11.062   8.0572   37.013   5.1018   28.923   9.3538 8.089512 10.65467 
1 1 1    0  -18    4 o   28.940   5.4233   11.413   3.9481   11.424   4.4857   11.376   8.3176   28.830   6.1456   29.334   9.5056 -0.5037899 11.31919 
1 1 1    0  -18    5 o   94.270   3.7380  116.686   9.2026  110.199   9.9614  154.461   24.038   91.551   4.1664  106.849   8.6899 -15.29812 9.637052 
1 1 1    0  -18    6 o  118.265   3.5223  183.533   10.879  197.823   12.997  150.104   19.879  122.685   4.0567  105.891   7.2320 16.79391 8.292080 
1 1 1    0  -18    9 o   61.177   3.5524   49.288   5.6511   53.033   6.8618   41.393   9.9624   63.369   4.1697   55.319   7.0567 8.049782 8.196559 
1 1 1    0  -18   10 o   77.315   3.2880   78.414   6.6388   94.977   8.4836   52.248   10.663   85.020   3.8209   62.335   6.6530 22.68557 7.672152 
1 1 1    0  -18   11 o  100.504   3.1242  132.473   8.2001  149.159   10.657  108.257   12.839  106.529   3.8307   90.291   5.4706 16.23874 6.678431 
1 1 1    0  -18   12 f   55.043   3.5724   39.964   5.1074   42.487   5.9974   33.305   9.7435   56.676   4.0793   49.236   7.8407 7.440102 8.838384 
1 1 1    0  -18   13 o   15.805   5.9410   2.4766   3.3279   2.3553   3.7215   2.9608   7.4347   16.203   6.2370   21.323   8.6207 -5.119366 10.64030 
1 1 1    0  -18   14 f   94.898   3.0140  118.159   7.4695  109.547   8.9888  137.375   13.427   91.251   3.7720  101.884   5.0464 -10.63376 6.300291 
1 1 1    0  -18   15 o   75.846   3.1260   75.546   6.1918   73.365   7.3038   81.121   11.674   74.555   3.7634   77.857   5.7829 -3.302261 6.899677 
1 1 1    0  -18   16 o   43.549   3.6601   25.152   4.1241   24.419   4.6960   27.623   8.6227   42.789   4.2591   44.584   7.6831 -1.795414 8.784670 
1 1 1    0  -18   17 o  127.028   3.3384  212.465   11.075  221.514   15.328  202.582   16.018  129.249   4.5412  123.416   4.9700 5.833038 6.732214 
1 1 1    0  -18   18 f   38.559   5.2672   20.235   5.1652   21.482   6.7221   18.438   8.0707   39.255   6.8037   35.706   8.7286 3.549431 11.06697 
1 1 1    0  -18   19 o   46.207   4.4237   28.699   5.2729   33.764   7.1140   22.524   7.8548   49.761   5.5699   39.666   7.8605 10.09435 9.633891 
1 1 1    0  -18   20 o   31.004   5.7063   13.410   4.4500   17.622   5.8991   7.8481   6.7786   35.309   6.6412   24.394   8.5791 10.91475 10.84927 
1 1 1    0  -18   21 o   21.019   6.6601   6.1034   4.1007   11.982   5.4531  -1.5476   6.2209   28.728   7.2641   16.259   7.2441 12.46864 10.25888 
1 1 1    0  -18   22 o   52.428   3.8108   36.912   5.1820   42.084   7.1241   31.100   7.5516   55.481   4.9696   46.978   6.3153 8.502544 8.036103 
1 1 1    0  -18   23 o   16.144   5.9552   3.0448   3.3129   3.3600   4.3937   2.6294   5.0437   17.647   6.7808   17.618   7.1083 0.2853584E-01 9.823801 
1 1 1    0  -18   24 o   39.385   3.3660   20.893   3.4288   21.435   4.5999   20.216   5.1438   39.411   4.5530   37.884   5.3478 1.526745 7.023479 
1 1 1    0  -18   25 o   27.013   6.3790   10.831   4.4281   0.0000   0.0000   10.831   4.4281  ?   ?    27.013   6.3790 0.000000 6.379041 
1 1 1    0  -18   26 o   18.351   5.1469   4.8775   2.5665   3.6287   3.6716   6.0707   3.5889   16.941   6.2653   20.270   6.2015 -3.328772 8.815491 
1 1 1    0  -17    1 o   9.1780   4.3634  -3.6038   2.8506  -4.3109   3.1077   0.1479   7.1584   9.3631   4.4802   19.114   8.1474 -9.751194 9.297975 
1 1 1    0  -17    2 o   93.082   3.1564  113.539   7.6727  120.755   10.067  103.536   11.852   95.888   4.0200   88.480   5.1517 7.408226 6.534543 
1 1 1    0  -17    3 o   44.282   5.4082   26.240   6.1242   26.240   6.1242   0.0000   0.0000   44.282   5.4082  ?   ?  0.000000 5.408174 
1 1 1    0  -17    5 o   18.388   7.5002   1.7688   5.6858   7.7843   9.4264  -1.6715   7.1286   26.967   10.026   17.944   7.8852 9.023315 12.75516 
1 1 1    0  -17    6 f   49.802   4.3348   32.841   5.5815   57.616   7.7017   5.4345   8.1003   66.044   4.4921   24.032   9.2134 42.01192 10.25019 
1 1 1    0  -17    7 o  120.763   3.0746  191.061   9.6966  195.984   12.616  183.955   15.157  122.178   3.9540  118.194   4.9106 3.983475 6.304591 
1 1 1    0  -17    8 o   21.606   6.0833   6.3426   3.5781   4.1486   4.0146   14.820   7.8911   18.801   6.6028   32.702   8.9702 -13.90046 11.13829 
1 1 1    0  -17    9 o   45.997   3.7501   27.947   4.4656   27.779   5.1964   28.422   8.7325   45.759   4.4028   45.612   7.5983 0.1464729 8.781724 
1 1 1    0  -17   10 f   31.756   4.8279   13.574   3.8777   15.691   4.5316   7.7850   7.4937   34.108   5.2562   25.550   9.0167 8.557949 10.43688 
1 1 1    0  -17   11 o   55.817   3.3141   40.990   4.8092   36.012   5.6107   54.777   9.3373   52.187   4.1512   64.153   5.6301 -11.96696 6.995038 
1 1 1    0  -17   12 o   92.857   2.9404  112.964   7.1304  111.552   8.9059  115.487   11.901   92.186   3.6993   93.491   4.8914 -1.304626 6.132751 
1 1 1    0  -17   13 o   64.420   3.1588   54.409   5.3142   54.341   6.2984   54.576   9.9005   64.216   3.7723   63.914   6.0019 0.3016853 7.088918 
1 1 1    0  -17   14 o  180.944   3.4456  429.740   16.282  426.810   22.254  433.115   23.884  179.913   4.7365  181.117   5.0495 -1.203796 6.923317 
1 1 1    0  -17   15 f   95.264   3.3496  119.134   8.3332  119.473   11.224  118.718   12.440   95.193   4.5148   94.647   5.0510 0.5454712 6.774715 
1 1 1    0  -17   16 o   94.837   3.3568  118.115   8.3138  112.609   10.888  125.813   12.875   92.388   4.5129   97.394   5.0795 -5.006088 6.794652 
1 1 1    0  -17   17 o  114.979   3.2470  173.671   9.7497  180.277   13.351  166.124   14.271  116.858   4.3748  112.029   4.8780 4.829132 6.552340 
1 1 1    0  -17   18 o  121.303   3.1894  193.417   10.104  185.698   13.483  203.303   15.258  118.519   4.3563  123.878   4.7165 -5.359802 6.420479 
1 1 1    0  -17   19 o   41.012   4.6897   22.616   4.9325   23.453   6.3659   21.359   7.8027   41.386   6.0704   38.857   7.9569 2.528496 10.00810 
1 1 1    0  -17   20 o   52.436   3.8769   36.612   5.2712   36.107   6.9324   37.306   8.1161   51.672   5.2083   52.220   6.0643 -0.5479355 7.993892 
1 1 1    0  -17   21 o   15.041   6.1572   1.2817   3.8493   1.9903   4.8501   0.0759   6.3270   17.128   6.9495   17.556   7.5743 -0.4281101 10.27938 
1 1 1    0  -17   22 o   36.439   4.7754   18.123   4.4350   21.027   6.1355   14.947   6.4181   38.733   6.2807   32.019   7.7572 6.713940 9.981081 
1 1 1    0  -17   23 o   37.181   4.2197   18.757   4.0247   18.708   5.5483   18.812   5.8472   36.446   6.0408   36.403   6.3833 0.4359818E-01 8.788497 
1 1 1    0  -17   24 o   15.064   5.6303   2.5105   2.9806   8.2946   4.0073  -4.6519   4.4593   23.914   6.3208   11.666   5.5205 12.24780 8.392178 
1 1 1    0  -17   25 o   12.640   4.9777   1.3872   2.4144   4.2453   3.3086  -1.8684   3.5313   17.744   6.0033   11.562   5.2747 6.181225 7.991354 
1 1 1    0  -17   26 o   41.518   3.1222   23.154   3.3605   19.032   4.4010   28.917   5.2041   36.982   4.6603   45.825   4.4028 -8.842079 6.411222 
1 1 1    0  -17   27 o   20.841   6.1394   6.4448   3.5673   6.4448   3.5673   0.0000   0.0000   20.841   6.1394  ?   ?  0.000000 6.139370 
1 1 1    0  -16    2 o   85.490   3.1180   95.712   6.9611  117.977   9.5790   70.793   10.133   94.839   3.8676   73.126   5.3433 21.71266 6.596085 
1 1 1    0  -16    3 o   69.383   3.1268   63.042   5.6656   60.263   7.0026   68.307   9.6402   67.660   3.9806   71.860   5.1715 -4.199715 6.526126 
1 1 1    0  -16    4 o  168.912   3.2291  373.702   14.244  392.876   19.723  352.797   20.594  172.971   4.3662  163.812   4.8139 9.159210 6.498965 
1 1 1    0  -16    5 o  139.080   3.0643  253.281   11.130  264.779   15.073  239.493   16.505  142.052   4.0630  134.992   4.6817 7.060776 6.198892 
1 1 1    0  -16    6 o  236.909   5.1348  738.660   31.769  738.660   31.769   0.0000   0.0000  236.909   5.1348  ?   ?  0.000000 5.134790 
1 1 1    0  -16    7 o   73.003   3.1455   69.800   5.9969   80.532   7.8044   54.328   9.3706   78.359   3.8138   63.946   5.6701 14.41316 6.833344 
1 1 1    0  -16    8 o   72.336   3.0646   68.525   5.7892   74.238   7.2883   58.758   9.5296   75.240   3.7092   66.541   5.5341 8.699638 6.662197 
1 1 1    0  -16    9 o   48.524   3.4596   31.017   4.3553   32.743   5.2467   27.193   7.8106   49.781   4.0714   44.801   6.8970 4.980110 8.009110 
1 1 1    0  -16   10 o   73.262   2.9012   70.276   5.5508   67.368   6.7611   76.289   9.7219   71.585   3.6285   75.983   4.9259 -4.397842 6.118080 
1 1 1    0  -16   11 o  191.817   3.3050  482.185   16.556  464.003   21.552  508.360   25.859  187.906   4.3919  196.485   5.0396 -8.578552 6.684792 
1 1 1    0  -16   12 o  107.532   3.1253  151.492   8.7765  157.855   12.212  144.693   12.622  109.611   4.2662  104.888   4.6080 4.723114 6.279603 
1 1 1    0  -16   13 o  159.398   3.2347  332.990   13.465  349.705   18.898  315.752   19.191  163.086   4.4371  154.890   4.7444 8.195724 6.495954 
1 1 1    0  -16   14 o   91.026   3.1717  108.590   7.5395  106.454   10.067  111.318   11.379   89.990   4.2834   91.831   4.7610 -1.840706 6.404289 
1 1 1    0  -16   15 o   68.276   3.5203   61.324   6.2555   71.099   8.4334   49.368   9.3273   73.380   4.4214   60.790   5.9517 12.59040 7.414260 
1 1 1    0  -16   16 o   91.204   3.2115  109.094   7.6493  108.890   10.144  109.364   11.647   90.965   4.2701   90.918   4.9235 0.4668427E-01 6.517272 
1 1 1    0  -16   17 o   34.309   5.4355   15.950   4.7079   24.054   6.3498   6.0566   7.0157   42.182   5.9279   23.499   8.6666 18.68211 10.50000 
1 1 1    0  -16   18 o   15.830   6.3390   1.6827   3.9784   3.5155   4.9070  -1.8333   6.7965   18.963   7.1944   17.296   7.6457 1.666862 10.49836 
1 1 1    0  -16   19 o   52.313   3.8907   36.252   5.2774   44.054   7.1949   27.166   7.7645   57.488   4.8373   44.503   6.9044 12.98475 8.430374 
1 1 1    0  -16   20 o   53.864   3.8104   38.466   5.3255   41.935   7.2255   34.341   7.8797   55.959   4.9969   50.266   6.1296 5.692703 7.908237 
1 1 1    0  -16   21 o   24.937   5.9303   8.6989   3.8055   5.7235   4.9394   13.044   5.9693   21.239   7.3316   30.260   7.5721 -9.020910 10.53981 
1 1 1    0  -16   22 o   53.080   3.5366   37.441   4.8743   35.723   6.7346   39.330   7.0637   51.367   5.0873   53.924   5.0757 -2.557091 7.186293 
1 1 1    0  -16   23 o   15.159   5.6639   2.4486   3.0158   1.9519   3.7736   3.3267   5.0172   15.595   6.1972   18.545   7.2127 -2.949530 9.509356 
1 1 1    0  -16   24 o   21.967   5.4746   6.8298   3.1294   7.3243   4.0156   6.0651   4.9939   22.663   6.4667   21.348   7.3717 1.314693 9.806168 
1 1 1    0  -16   25 o   35.582   3.7478   17.121   3.4303   15.543   4.4503   19.432   5.3843   33.325   5.2904   37.138   5.7364 -3.812935 7.803463 
1 1 1    0  -16   26 o   89.396   4.0319  107.936   9.4129   0.0000   0.0000  107.936   9.4129  ?   ?    89.396   4.0319 0.000000 4.031948 
1 1 1    0  -16   27 o   23.680   4.4411   7.8857   2.6455   5.8371   3.4930   10.642   4.0514   20.075   6.1132   26.985   5.9123 -6.910517 8.504525 
1 1 1    0  -15    1 o   89.895   3.0159  105.768   7.0802  117.763   9.5114   90.861   10.603   94.786   3.8424   83.015   4.9127 11.77052 6.236929 
1 1 1    0  -15    2 o  132.897   3.0329  231.156   10.526  269.853   15.314  196.505   14.492  143.455   4.0878  122.356   4.5352 21.09818 6.105608 
1 1 1    0  -15    3 o   87.740   2.9390  100.738   6.7343   97.427   8.4590  106.468   11.128   86.227   3.7565   89.921   4.7557 -3.693520 6.060368 
1 1 1    0  -15    4 o   39.822   4.0156   20.998   4.1191   25.996   5.0751   11.351   7.0511   44.291   4.4478   29.023   8.6516 15.26749 9.727980 
1 1 1    0  -15    5 o   94.435   2.9508  116.703   7.2772  132.979   9.8908   97.493   10.745  100.738   3.7597   86.028   4.8020 14.70972 6.098724 
1 1 1    0  -15    6 o   41.980   3.6309   23.260   3.9414   20.727   4.6126   30.113   7.5875   39.479   4.5576   47.383   6.2869 -7.903816 7.765076 
1 1 1    0  -15    7 o   50.451   6.0110   34.008   7.7638   0.0000   0.0000   34.008   7.7638  ?   ?    50.451   6.0110 0.000000 6.010987 
1 1 1    0  -15    8 o   63.750   3.7042   53.438   6.1404   53.438   6.1404   0.0000   0.0000   63.750   3.7042  ?   ?  0.000000 3.704213 
1 1 1    0  -15    9 o   62.860   2.9916   51.721   4.9110   57.153   6.2372   42.861   7.9663   65.941   3.6359   56.812   5.4357 9.129383 6.539641 
1 1 1    0  -15   10 o   97.151   2.5276  123.463   6.4128  117.477   7.6407  137.729   11.795   94.725   3.0887  102.424   4.4097 -7.699234 5.383831 
1 1 1    0  -15   11 o   79.131   3.1285   81.999   6.4651   81.853   8.6410   82.184   9.7442   78.858   4.2111   78.933   4.7492 -0.7479095E-01 6.347273 
1 1 1    0  -15   12 o   20.755   6.3580   5.7042   3.7710   2.1006   4.7460   11.875   6.2108   17.434   6.9429   29.380   7.9163 -11.94655 10.52954 
1 1 1    0  -15   13 o   83.657   3.0472   91.655   6.6574   86.806   8.7470   98.332   10.264   81.210   4.1381   86.374   4.5663 -5.164627 6.162416 
1 1 1    0  -15   14 o   91.495   3.0976  109.656   7.4015  109.530   9.8886  109.817   11.161   91.329   4.1460   91.257   4.6992 0.7128143E-01 6.266753 
1 1 1    0  -15   15 o   99.204   3.0309  128.911   7.8524  126.301   10.424  132.337   11.940   98.071   4.0699  100.315   4.5578 -2.244209 6.110414 
1 1 1    0  -15   16 o   85.616   3.1167   96.050   6.9685   92.517   9.2131  100.773   10.653   83.800   4.2234   87.381   4.6853 -3.580994 6.307856 
1 1 1    0  -15   17 o  190.391   3.3850  475.466   16.831  481.817   23.487  468.760   24.131  191.258   4.7022  188.579   4.9000 2.679291 6.791222 
1 1 1    0  -15   18 o  120.673   3.0462  190.930   9.5997  188.316   13.110  193.952   14.095  119.624   4.1966  121.342   4.4481 -1.718681 6.115292 
1 1 1    0  -15   19 o   15.959   6.2128   2.1336   3.7254   4.9318   4.7952  -2.1270   5.9170   20.423   7.2122   15.852   7.0637 4.571378 10.09508 
1 1 1    0  -15   20 o   81.538   3.1465   87.301   6.7001   87.943   9.2956   86.607   9.6661   81.510   4.3830   80.831   4.5981 0.6785660 6.352392 
1 1 1    0  -15   21 o   27.003   5.6224   10.072   3.8360   15.315   5.2631   4.1304   5.6026   33.290   6.2842   20.241   7.6855 13.04944 9.927640 
1 1 1    0  -15   22 o   67.423   3.1451   59.874   5.5379   60.825   7.6299   58.816   8.0504   67.560   4.3476   66.325   4.6778 1.234802 6.386168 
1 1 1    0  -15   23 o   67.782   3.0625   60.586   5.4211   58.934   7.4852   62.409   7.8619   66.391   4.3411   68.294   4.4320 -1.903160 6.203876 
1 1 1    0  -15   24 o   12.138   5.0707   0.4860   2.6835   0.8824   3.3392  -0.2367   4.5092   13.774   5.6969   14.693   6.3666 -0.9188757 8.543351 
1 1 1    0  -15   25 o   79.842   2.7588   84.197   5.7523   84.421   7.8204   83.932   8.4909   79.560   3.7639   79.063   4.1266 0.4963913 5.585338 
1 1 1    0  -15   26 o   46.661   3.0416   29.025   3.6861   25.269   4.7920   34.469   5.7688   43.071   4.3184   50.310   4.4362 -7.238708 6.190993 
1 1 1    0  -14    1 o  110.920   2.9230  160.910   8.4670  170.983   11.536  149.149   12.466  114.269   3.8658  106.673   4.4749 7.596298 5.913468 
1 1 1    0  -14    2 o  114.087   2.9377  170.226   8.7526  174.076   11.673  165.281   13.229  115.303   3.8764  112.298   4.5109 3.005165 5.947662 
1 1 1    0  -14    3 o  122.207   2.9372  195.313   9.3740  216.570   13.170  173.485   13.346  128.607   3.9212  115.060   4.4414 13.54659 5.924697 
1 1 1    0  -14    4 o   45.616   3.5524   27.397   4.1985   22.304   4.9102   41.244   8.0968   40.986   4.6708   55.762   5.6375 -14.77525 7.321087 
1 1 1    0  -14    5 o  127.256   2.8700  211.778   9.5380  199.399   12.241  230.907   15.217  123.410   3.7982  132.743   4.3895 -9.333572 5.804656 
1 1 1    0  -14    6 o   65.581   3.0807   56.262   5.2761   67.677   7.0053   41.298   8.0206   71.799   3.7491   55.798   5.5790 16.00053 6.721624 
1 1 1    0  -14    7 o  140.717   3.8879  259.347   14.287  259.347   14.287   0.0000   0.0000  140.717   3.8879  ?   ?  0.000000 3.887856 
1 1 1    0  -14    8 o  132.088   2.8478  228.214   9.8235  204.346   12.270  270.833   16.396  124.909   3.7613  143.726   4.3682 -18.81622 5.764423 
1 1 1    0  -14    9 o  131.613   2.9747  226.640   10.224  239.863   14.414  213.248   14.505  135.278   4.0800  127.519   4.3557 7.759483 5.968093 
1 1 1    0  -14   10 o   24.364   5.9587   8.1273   3.7599   8.9804   4.8952   6.8998   5.8716   25.675   7.0743   23.631   7.9973 2.044342 10.67714 
1 1 1    0  -14   11 f  159.105   3.1013  331.350   12.886  338.661   17.895  323.477   18.571  160.676   4.2648  156.987   4.5297 3.689362 6.221463 
1 1 1    0  -14   13 o  187.191   3.2635  458.919   15.954  457.137   21.983  460.901   23.189  186.573   4.5118  187.283   4.7411 -0.7107239 6.544816 
1 1 1    0  -14   14 o   79.122   2.9854   81.962   6.1687   79.546   8.2176   85.080   9.3368   77.755   4.0610   80.360   4.4666 -2.604546 6.036774 
1 1 1    0  -14   15 o  126.095   2.9471  208.180   9.7047  210.287   13.421  205.872   14.049  126.578   4.0601  125.204   4.2968 1.374390 5.911621 
1 1 1    0  -14   16 o   52.230   3.4405   35.911   4.6666   33.509   6.1067   39.283   7.2348   50.262   4.7072   54.377   5.1564 -4.114952 6.981867 
1 1 1    0  -14   17 o   54.314   3.4407   38.831   4.8552   43.756   6.7885   33.672   6.9468   57.506   4.5576   50.254   5.3766 7.252075 7.048384 
1 1 1    0  -14   18 o   91.252   2.9498  109.086   7.0296  125.650   10.123   93.659   9.7692   97.807   3.9631   84.263   4.4553 13.54440 5.962876 
1 1 1    0  -14   19 o   77.993   3.0269   79.738   6.1653   89.929   8.7973   69.901   8.6429   82.697   4.0735   72.703   4.5754 9.993820 6.125969 
1 1 1    0  -14   20 o  105.418   2.8824  145.678   7.9352  152.605   11.164  138.605   11.281  107.706   3.9690  102.600   4.2103 5.106636 5.786162 
1 1 1    0  -14   21 o   81.932   2.9213   88.070   6.2507   92.749   8.8397   83.391   8.8398   83.901   4.0344   79.400   4.2789 4.500954 5.880930 
1 1 1    0  -14   22 o   52.453   3.3063   36.334   4.5059   32.946   6.1819   40.175   6.5815   49.613   4.8326   54.880   4.6355 -5.266888 6.696434 
1 1 1    0  -14   23 f   15.111   5.9116   1.9302   3.3856   1.6057   4.0495   2.6837   6.1711   15.741   6.3629   19.445   7.8566 -3.703085 10.11005 
1 1 1    0  -14   28 o   39.332   4.8457   21.512   4.8721   0.0000   0.0000   21.512   4.8721  ?   ?    39.332   4.8457 0.000000 4.845679 
1 1 1    0  -13    1 o  143.831   2.9675  270.429   11.146  272.029   15.107  268.518   16.513  144.189   4.0120  143.224   4.4149 0.9644470 5.965504 
1 1 1    0  -13    2 o   43.800   3.9622   25.304   4.4831   33.478   5.5197   9.4583   7.6850   50.402   4.2326   27.511   9.1484 22.89074 10.08005 
1 1 1    0  -13    3 o  166.399   3.1046  361.971   13.491  408.141   19.976  323.247   18.294  176.595   4.3314  157.149   4.4577 19.44598 6.215466 
1 1 1    0  -13    4 o  377.227   5.0311  1863.89   49.563  1920.10   71.714  1812.49   68.577  382.256   7.1838  371.427   7.0698 10.82849 10.07917 
1 1 1    0  -13    5 o  189.859   3.2136  471.301   15.934  477.518   22.026  464.474   23.078  190.997   4.4158  188.340   4.6921 2.656708 6.443199 
1 1 1    0  -13    6 o  220.536   3.4621  636.086   19.939  634.277   27.478  638.099   28.979  220.062   4.7812  220.689   5.0282 -0.6263580 6.938530 
1 1 1    0  -13    7 o   75.024   2.8055   73.579   5.4968   70.023   6.8101   80.227   9.3113   73.164   3.5642   78.134   4.5833 -4.969978 5.806062 
1 1 1    0  -13    8 o   95.448   4.3501  119.309   10.843   0.0000   0.0000  119.309   10.843  ?   ?    95.448   4.3501 0.000000 4.350129 
1 1 1    0  -13    9 o   83.860   2.9558   91.964   6.4733   90.901   8.7411   93.254   9.6329   83.321   4.0171   84.257   4.3930 -0.9357681 5.952809 
1 1 1    0  -13   10 o  167.421   3.0821  366.664   13.476  357.766   18.300  377.204   19.917  165.244   4.2407  169.638   4.4959 -4.393784 6.180355 
1 1 1    0  -13   11 o  180.367   3.1622  425.691   14.895  421.613   20.352  430.395   21.859  179.334   4.3455  181.145   4.6207 -1.811218 6.343076 
1 1 1    0  -13   12 o  106.227   2.8217  147.617   7.8278  137.850   10.299  160.976   12.046  102.572   3.8447  110.810   4.1626 -8.237770 5.666459 
1 1 1    0  -13   13 o   98.720   2.8126  127.504   7.2513  124.783   9.8048  130.790   10.773   97.578   3.8476   99.871   4.1306 -2.293205 5.644975 
1 1 1    0  -13   14 o  112.686   2.8486  166.158   8.3830  160.953   11.416  172.252   12.350  110.799   3.9452  114.600   4.1266 -3.801239 5.709064 
1 1 1    0  -13   15 o  105.525   2.8068  145.729   7.7350  153.955   10.849  137.225   11.031  108.357   3.8340  102.266   4.1304 6.090996 5.635528 
1 1 1    0  -13   16 o  142.764   2.9303  266.823   10.925  276.744   15.442  256.880   15.459  145.221   4.0718  139.884   4.2316 5.336578 5.872527 
1 1 1    0  -13   17 o  139.021   2.9331  253.048   10.649  253.383   14.892  252.698   15.234  138.933   4.1045  138.726   4.2048 0.2062683 5.875986 
1 1 1    0  -13   23 o   26.407   9.0653   9.0367   7.5468   0.0000   0.0000   9.0367   7.5468  ?   ?    26.407   9.0653 0.000000 9.065310 
1 1 1    0  -13   24 o   55.369   2.9624   40.467   4.2680   38.080   5.8744   43.135   6.2114   53.401   4.2474   56.864   4.2126 -3.463631 5.982201 
1 1 1    0  -13   25 o  158.678   2.9691  332.004   12.304  327.438   17.259  336.724   17.545  156.811   4.2145  159.011   4.2250 -2.200287 5.967586 
1 1 1    0  -13   26 o   14.884   5.0680   2.7969   2.3582   3.3713   3.1468   2.0611   3.5616   16.574   5.8436   15.393   6.0510 1.180872 8.412001 
1 1 1    0  -13   27 o   31.355   3.4622   13.244   2.7878   8.9201   3.6484   19.311   4.3215   25.005   5.7122   37.587   4.4915 -12.58220 7.266550 
1 1 1    0  -13   28 o   10.146   4.2625   0.2887   1.9127   2.2854   2.4775  -2.6574   3.0094   14.069   5.1560   9.9687   4.6595 4.100142 6.949425 
1 1 1    0  -13   29 o   33.876   4.5026   15.928   3.8847   15.928   3.8847   0.0000   0.0000   33.876   4.5026  ?   ?  0.000000 4.502628 
1 1 1    0  -12    1 o   46.132   3.5208   27.979   4.2096   19.352   4.9444   50.705   8.0252   38.121   5.0940   62.051   4.9947 -23.93077 7.134111 
1 1 1    0  -12    2 o  110.134   2.9348  158.492   8.4410  168.849   11.405  145.947   12.552  113.647   3.8427  105.634   4.5501 8.013535 5.955665 
1 1 1    0  -12    3 o  213.388   3.4287  595.131   19.107  595.130   26.356  595.132   27.740  213.297   4.7315  213.277   4.9805 0.2041626E-01 6.869630 
1 1 1    0  -12    4 o  182.144   3.1578  433.557   15.021  443.363   20.879  423.035   21.627  184.126   4.3420  179.838   4.6048 4.287842 6.329105 
1 1 1    0  -12    5 o  232.902   3.5399  709.033   21.531  714.691   30.073  703.084   30.839  233.715   4.9271  231.793   5.0946 1.921844 7.087413 
1 1 1    0  -12    6 o   97.314   2.7450  123.740   6.9761  115.764   8.8508  136.822   11.335   94.103   3.6015  102.282   4.2437 -8.178787 5.565906 
1 1 1    0  -12    7 o   87.871   2.9543  100.907   6.7795  101.198   9.2470  100.568   9.9690   87.966   4.0252   87.680   4.3537 0.2856903 5.929349 
1 1 1    0  -12    8 o  123.443   3.9461  199.309   12.721  199.309   12.721   0.0000   0.0000  123.443   3.9461  ?   ?  0.000000 3.946124 
1 1 1    0  -12    9 f  343.560   4.6565  1545.32   41.778  1558.29   59.221  1532.47   58.948  344.545   6.5816  341.672   6.6064 2.872803 9.325327 
1 1 1    0  -12   10 o   65.345   3.0952   55.830   5.2819   57.012   7.0113   54.279   8.0317   65.873   4.0959   64.190   4.8266 1.683388 6.330259 
1 1 1    0  -12   11 o   95.681   2.7967  119.690   6.9881  118.500   9.4154  121.150   10.427   95.155   3.7889   96.190   4.1509 -1.035858 5.620134 
1 1 1    0  -12   12 o   64.019   4.4632   53.973   7.4153   0.0000   0.0000   53.973   7.4153  ?   ?    64.019   4.4632 0.000000 4.463213 
1 1 1    0  -12   17 o  195.065   3.2488  498.379   16.550  523.364   24.156  476.276   22.720  199.577   4.6346  190.404   4.5692 9.173233 6.508222 
1 1 1    0  -12   18 o   33.180   3.8442   14.632   3.2692   17.717   4.6596   11.641   4.5881   36.353   5.0439   29.142   6.2180 7.211096 8.006546 
1 1 1    0  -12   19 o   95.585   2.7052  119.589   6.7528  123.285   9.6672  116.066   9.4367   96.935   3.8188   94.051   3.8420 2.883644 5.417054 
1 1 1    0  -12   20 o  144.718   2.8737  274.298   10.861  272.289   15.276  276.353   15.444  143.970   4.0628  145.038   4.0775 -1.067291 5.756097 
1 1 1    0  -12   21 o   79.601   3.8387   83.256   7.9798   0.0000   0.0000   83.256   7.9798  ?   ?    79.601   3.8387 0.000000 3.838658 
1 1 1    0  -12   22 o   45.541   3.0575   27.326   3.6153   28.206   5.0904   26.430   5.1354   46.080   4.2789   44.557   4.4738 1.523357 6.190631 
1 1 1    0  -12   23 o   35.890   3.3949   17.081   3.1441   16.520   4.3501   17.695   4.5495   35.000   4.8931   36.235   4.9362 -1.235699 6.950419 
1 1 1    0  -12   24 o   98.696   2.6742  127.892   6.8926  121.507   9.6963  134.415   9.7999   95.913   3.8711  100.924   3.7182 -5.010750 5.367513 
1 1 1    0  -12   25 o   59.869   2.7359   47.144   4.2775   50.468   6.2316   44.182   5.8820   61.598   3.8939   57.608   3.9333 3.990070 5.534710 
1 1 1    0  -12   26 o   14.676   4.9020   2.7501   2.2058   4.3191   3.0583   1.0492   3.1844   17.974   5.7576   13.706   5.6043 4.268074 8.034803 
1 1 1    0  -12   27 o   39.342   3.0005   20.593   3.0595   21.868   4.2771   19.256   4.3782   40.225   4.1301   37.583   4.5538 2.642735 6.147748 
1 1 1    0  -12   28 o   31.474   3.1718   13.296   2.5715   11.114   3.3546   16.405   4.0043   28.278   4.7081   34.539   4.5501 -6.260912 6.547529 
1 1 1    0  -12   29 f   30.753   3.2164   12.751   2.5449   10.460   3.2569   16.343   4.0782   27.313   4.7378   34.313   4.6726 -6.999821 6.654269 
1 1 1    0  -11    1 o  167.693   3.0814  367.410   13.495  387.116   19.199  348.170   18.971  172.085   4.2721  163.191   4.4515 8.893738 6.169808 
1 1 1    0  -11    2 o  449.414   5.7971  2642.69   68.038  2589.96   93.494  2702.06   99.200  444.485   8.0544  453.931   8.3681 -9.446533 11.61457 
1 1 1    0  -11    3 o  222.451   3.4391  646.613   19.979  663.425   28.382  630.098   28.130  225.246   4.8249  219.510   4.9070 5.735703 6.881703 
1 1 1    0  -11    4 o  186.719   3.1518  455.517   15.369  515.727   23.260  408.864   20.475  198.614   4.4844  176.846   4.4333 21.76797 6.305899 
1 1 1    0  -11    5 o  333.537   4.5070  1454.48   39.258  1453.93   54.925  1455.06   56.133  333.268   6.3108  333.380   6.4474 -0.1115417 9.021919 
1 1 1    0  -11    6 o  172.520   3.0826  388.877   13.888  404.956   19.833  373.406   19.454  175.997   4.3150  168.998   4.4080 6.999496 6.168435 
1 1 1    0  -11    7 f  211.142   3.3419  582.573   18.427  585.899   25.759  579.086   26.373  211.666   4.6599  210.422   4.7992 1.244019 6.689353 
1 1 1    0  -11    8 o   55.159   3.4192   39.916   4.9010   40.365   6.3826   39.271   7.6506   55.380   4.4508   54.510   5.4473 0.8699188 7.034416 
1 1 1    0  -11   12 o  202.971   3.2580  538.747   17.270  531.216   23.906  546.968   24.975  201.404   4.5450  204.350   4.6800 -2.946182 6.523774 
1 1 1    0  -11   13 o   62.183   2.8489   50.559   4.6263   54.435   6.4909   46.558   6.5957   64.368   3.8795   59.468   4.2755 4.900116 5.773215 
1 1 1    0  -11   14 o   39.891   4.7129   21.158   4.8149   21.158   4.8149   0.0000   0.0000   39.891   4.7129  ?   ?  0.000000 4.712903 
1 1 1    0  -11   16 o   87.375   2.5950   99.851   5.9213  106.710   8.4652   93.280   8.2857   90.257   3.5914   84.374   3.7603 5.883148 5.199797 
1 1 1    0  -11   17 o  126.196   2.6720  208.351   8.8061  206.664   12.375  210.082   12.534  125.564   3.7738  126.596   3.7913 -1.031700 5.349294 
1 1 1    0  -11   18 f  157.157   2.8818  323.280   11.828  325.032   16.809  321.561   16.646  157.391   4.0895  156.552   4.0714 0.8392487 5.770637 
1 1 1    0  -11   19 o   59.096   3.8375   46.000   5.8904   46.000   5.8904   0.0000   0.0000   59.096   3.8375  ?   ?  0.000000 3.837459 
1 1 1    0  -11   20 o   66.784   2.6270   58.372   4.5818   58.925   6.4602   57.812   6.4991   66.922   3.7110   66.277   3.7705 0.6451950 5.290323 
1 1 1    0  -11   21 o   67.368   2.6527   59.418   4.6669   58.731   6.6851   60.070   6.5180   66.771   3.8501   67.551   3.7090 -0.7806244 5.346024 
1 1 1    0  -11   22 o   70.587   2.6392   65.257   4.8651   65.218   6.9893   65.294   6.7761   70.349   3.8187   70.409   3.6981 -0.6085968E-01 5.315849 
1 1 1    0  -11   23 o  121.532   2.7078  193.591   8.5942  188.395   12.101  198.879   12.208  119.655   3.8727  122.956   3.8018 -3.301186 5.426873 
1 1 1    0  -11   24 o  119.906   2.6926  188.613   8.4315  202.648   12.532  177.004   11.397  123.979   3.8704  115.899   3.7654 8.079788 5.399899 
1 1 1    0  -11   25 o   66.341   2.6362   57.814   4.5672   63.094   6.7674   53.398   6.1892   68.990   3.7704   63.456   3.7515 5.533852 5.318795 
1 1 1    0  -11   26 o   10.696   4.4590   0.3589   2.0690  -1.1882   2.8841   1.9991   2.9697   10.926   4.8956   14.534   5.5771 -3.607707 7.420956 
1 1 1    0  -11   27 o   21.656   4.3311   6.4832   2.3639   6.5966   3.2583   6.3571   3.4350   21.632   5.6911   21.256   5.9517 0.3753433 8.234748 
1 1 1    0  -11   28 o   25.223   3.7566   8.6722   2.3990   7.5737   3.1360   10.222   3.7250   23.123   5.3058   26.883   5.4913 -3.760117 7.635869 
1 1 1    0  -11   29 o   43.413   2.7581   25.079   3.1107   21.538   4.1399   29.671   4.7141   39.784   4.0407   46.818   3.8909 -7.033653 5.609421 
1 1 1    0  -10    1 o  329.759   4.4843  1421.40   38.618  1527.21   58.563  1339.98   51.368  341.609   6.5645  320.029   6.1463 21.58017 8.992739 
1 1 1    0  -10    2 o  245.747   3.6171  789.102   23.213  804.508   33.125  774.235   32.540  248.050   5.1136  243.338   5.1205 4.712265 7.236627 
1 1 1    0  -10    3 o  297.927   4.1374  1160.03   32.191  1280.27   49.899  1074.31   42.130  312.824   6.1080  286.601   5.6288 26.22333 8.306087 
1 1 1    0  -10    4 o  185.400   3.0555  449.051   14.794  454.898   20.631  442.862   21.226  186.561   4.2345  184.069   4.4156 2.492203 6.117898 
1 1 1    0  -10    9 o  445.555   8.0949  2603.30   94.190  2603.30   94.190   0.0000   0.0000  445.555   8.0949  ?   ?  0.000000 8.094857 
1 1 1    0  -10   10 f  237.028   3.5234  734.276   21.810  713.966   29.795  757.722   32.013  233.629   4.8833  240.663   5.0936 -7.034225 7.056334 
1 1 1    0  -10   12 o  196.929   3.1616  506.931   16.259  501.295   22.575  513.006   23.437  195.732   4.4165  197.995   4.5328 -2.262192 6.328632 
1 1 1    0  -10   13 o  229.946   3.4535  691.512   20.739  682.038   28.790  701.732   29.900  228.195   4.8310  231.448   4.9468 -3.253937 6.914461 
1 1 1    0  -10   14 o  110.180   2.6091  158.688   7.5075  159.869   10.542  157.474   10.694  110.531   3.6520  109.694   3.7331 0.8363647 5.222384 
1 1 1    0  -10   15 o  101.128   2.5193  133.704   6.6533  142.368   9.6007  125.698   9.2287  104.292   3.5250   97.990   3.6063 6.301582 5.042938 
1 1 1    0  -10   16 o   78.275   2.5062   80.117   5.1230   77.721   7.1972   82.579   7.2939   77.039   3.5773   79.414   3.5169 -2.374771 5.016595 
1 1 1    0  -10   17 o  200.895   3.1985  528.310   16.781  527.330   23.723  529.291   23.740  200.456   4.5316  200.829   4.5265 -0.3734589 6.405064 
1 1 1    0  -10   18 o  308.709   4.2507  1250.53   34.269  1301.03   50.489  1207.39   46.664  314.039   6.1563  302.651   5.9040 11.38794 8.529790 
1 1 1    0  -10   19 o  153.694   2.8163  309.161   11.304  300.606   15.733  318.289   16.252  151.378   3.9797  155.764   3.9953 -4.386047 5.639160 
1 1 1    0  -10   20 o   65.926   2.5675   56.869   4.4204   52.403   6.1649   61.594   6.3417   63.100   3.7581   68.454   3.5597 -5.353611 5.176382 
1 1 1    0  -10   21 o  204.287   3.2376  546.885   17.272  534.448   24.017  560.210   24.859  201.597   4.5618  206.382   4.6122 -4.785400 6.487109 
1 1 1    0  -10   22 o  165.857   2.9334  360.425   12.706  360.804   18.057  360.054   17.881  165.655   4.1741  165.492   4.1373 0.1624146 5.877095 
1 1 1    0  -10   23 o  107.676   2.5911  151.857   7.2861  160.649   10.774  144.447   9.8907  110.567   3.7313  104.864   3.6116 5.702599 5.192908 
1 1 1    0  -10   24 o  156.199   2.8880  320.079   11.781  332.452   17.407  309.623   16.002  158.776   4.1981  153.298   3.9970 5.477829 5.796594 
1 1 1    0  -10   25 o   64.160   2.6009   54.024   4.3579   63.285   6.5907   46.830   5.8091   69.177   3.6612   59.458   3.7605 9.719254 5.248438 
1 1 1    0  -10   26 f   78.936   2.5188   81.858   5.1922   81.737   7.3959   81.977   7.2911   78.627   3.6018   78.758   3.5449 -0.1306305 5.053668 
1 1 1    0  -10   27 o   29.917   3.3912   11.992   2.6027   13.715   3.6707   10.250   3.6911   31.719   4.5626   27.111   5.4030 4.608116 7.071745 
1 1 1    0  -10   28 o   20.432   4.2225   5.7910   2.1785   2.8887   2.8237   10.059   3.4242   15.493   5.5276   26.842   5.0707 -11.34874 7.501119 
1 1 1    0  -10   29 o   80.562   3.6167   86.806   7.6092   0.0000   0.0000   86.806   7.6092  ?   ?    80.562   3.6167 0.000000 3.616737 
1 1 1    0  -10   30 o   22.748   4.1172   7.1999   2.3559   5.7458   3.1818   8.9646   3.5051   19.985   5.7729   24.948   5.5255 -4.963680 7.991060 
1 1 1    0   -9    1 o  230.480   3.4503  694.063   20.768  733.244   30.626  660.711   28.256  236.818   4.9520  224.808   4.8130 12.01006 6.905580 
1 1 1    0   -9    4 o  180.323   4.1663  424.959   19.620  424.959   19.620   0.0000   0.0000  180.323   4.1663  ?   ?  0.000000 4.166287 
1 1 1    0   -9    5 o  276.617   3.8633  999.864   27.908  1010.88   39.740  989.144   39.203  278.034   5.4731  275.030   5.4581 3.004272 7.729517 
1 1 1    0   -9    7 o   29.984   3.7348   11.929   2.8611   14.762   3.9352   8.7534   4.1672   33.283   4.6547   25.370   6.3146 7.913372 7.844794 
1 1 1    0   -9    8 f  171.405   2.8867  383.797   12.922  383.770   18.102  383.825   18.452  171.364   4.0449  171.373   4.1229 -0.9384155E-02 5.775749 
1 1 1    0   -9   10 o  214.605   4.6752  602.165   26.202  602.165   26.202   0.0000   0.0000  214.605   4.6752  ?   ?  0.000000 4.675225 
1 1 1    0   -9   11 o  144.647   2.7453  273.342   10.370  274.226   14.535  272.426   14.799  144.845   3.8427  144.366   3.9254 0.4792175 5.493175 
1 1 1    0   -9   12 o   91.031   2.5258  108.259   6.0045  112.416   8.5100  104.137   8.4735   92.740   3.5137   89.256   3.6352 3.483421 5.055791 
1 1 1    0   -9   13 o  106.244   3.5600  147.583   9.8774  147.583   9.8774   0.0000   0.0000  106.244   3.5600  ?   ?  0.000000 3.559974 
1 1 1    0   -9   14 o  246.757   3.5812  796.393   23.078  770.886   31.551  825.742   33.844  242.585   4.9802  251.038   5.1623 -8.452805 7.173042 
1 1 1    0   -9   15 o   75.399   2.4502   74.306   4.8245   79.458   7.0332   69.727   6.6304   77.932   3.4558   73.003   3.4778 4.928505 4.902807 
1 1 1    0   -9   16 o   57.261   2.5413   42.869   3.8002   39.240   5.3453   46.577   5.4037   54.613   3.7709   59.551   3.4899 -4.937855 5.138001 
1 1 1    0   -9   17 o   95.964   2.4761  120.417   6.2054  129.435   9.0769  112.504   8.5027   99.423   3.4959   92.692   3.5125 6.731529 4.955700 
1 1 1    0   -9   18 o   78.271   2.4236   80.114   4.9540   82.900   7.1405   77.528   6.8788   79.562   3.4366   76.942   3.4234 2.619965 4.850735 
1 1 1    0   -9   19 o  118.971   2.5561  185.154   7.9416  184.828   11.230  185.480   11.232  118.759   3.6210  118.969   3.6151 -0.2097778 5.116745 
1 1 1    0   -9   20 o   76.482   2.4655   76.519   4.9245   77.628   7.0383   75.456   6.8926   76.963   3.5018   75.881   3.4782 1.082603 4.935664 
1 1 1    0   -9   21 o  173.220   2.9487  392.889   13.339  392.609   18.963  393.163   18.767  172.911   4.1995  173.043   4.1528 -0.1327209 5.906063 
1 1 1    0   -9   22 o   37.081   3.0838   18.139   2.9592   19.276   4.3085   17.125   4.0714   38.035   4.4200   35.817   4.4486 2.218826 6.271087 
1 1 1    0   -9   23 o   55.203   3.6660   40.193   5.2551   0.0000   0.0000   40.193   5.2551  ?   ?    55.203   3.6660 0.000000 3.666044 
1 1 1    0   -9   24 o  192.456   3.1462  486.099   15.813  484.974   22.534  487.191   22.195  191.727   4.5006  192.199   4.4218 -0.4721680 6.309318 
1 1 1    0   -9   25 f  123.287   2.6705  199.405   8.5981  182.325   11.665  219.726   12.724  117.608   3.7979  129.116   3.7734 -11.50810 5.353718 
1 1 1    0   -9   26 o   73.897   2.5467   71.716   4.9148   77.240   7.2060   66.912   6.7205   76.469   3.6084   71.078   3.6326 5.390572 5.120224 
1 1 1    0   -9   27 o   28.894   3.4479   11.194   2.5503   14.087   3.6911   8.5524   3.5278   32.194   4.5144   24.705   5.5975 7.488619 7.191109 
1 1 1    0   -9   28 o   90.197   2.5487  107.178   6.0036   98.043   8.1064  118.275   8.9346   85.884   3.6143   94.324   3.6271 -8.440506 5.120426 
1 1 1    0   -9   29 o   39.847   2.8890   21.138   2.9859   18.271   3.9879   24.797   4.5046   36.615   4.2496   42.785   4.0810 -6.170345 5.891812 
1 1 1    0   -9   30 o   34.142   3.2635   15.693   2.8744   14.285   3.8328   17.503   4.3453   32.040   4.7222   35.484   4.8134 -3.444160 6.742973 
1 1 1    0   -8    1 o  116.716   2.4702  177.961   7.5293  187.979   10.831  168.591   10.474  119.930   3.4580  113.575   3.5315 6.355278 4.942570 
1 1 1    0   -8    2 o  130.286   2.5364  221.753   8.6301  220.940   12.023  222.617   12.395  130.017   3.5411  130.506   3.6367 -0.4891357 5.075884 
1 1 1    0   -8    3 o  301.745   4.1029  1190.35   32.331  1192.60   45.719  1188.10   45.727  301.846   5.7998  301.275   5.8119 0.5710144 8.210734 
1 1 1    0   -8    4 o  125.337   3.6068  205.306   11.806   0.0000   0.0000  205.306   11.806  ?   ?   125.337   3.6068 0.000000 3.606785 
1 1 1    0   -8    5 o  218.279   3.2476  622.539   18.513  628.784   26.263  616.371   26.100  219.302   4.5857  217.125   4.6030 2.176422 6.497372 
1 1 1    0   -8    6 o  304.444   4.1174  1211.37   32.736  1216.20   46.358  1206.58   46.234  304.909   5.8218  303.700   5.8294 1.208893 8.238683 
1 1 1    0   -8    7 o  162.275   2.7600  343.979   11.696  336.112   16.128  352.707   16.988  160.380   3.8507  164.288   3.9594 -3.907959 5.523143 
1 1 1    0   -8    8 o  407.760   5.2467  2173.94   55.871  2186.34   79.392  2161.78   78.639  408.648   7.4393  406.351   7.4104 2.297516 10.50037 
1 1 1    0   -8   10 o  197.592   3.0820  510.062   15.904  523.461   22.971  497.726   22.041  200.119   4.3954  195.141   4.3250 4.978119 6.166446 
1 1 1    0   -8   11 o  271.256   3.7906  961.574   26.852  969.106   38.211  954.225   37.743  272.202   5.3752  270.106   5.3506 2.095856 7.584345 
1 1 1    0   -8   12 f  214.892   3.2477  603.408   18.226  619.529   26.358  588.637   25.230  217.665   4.6369  212.174   4.5534 5.490692 6.498756 
1 1 1    0   -8   13 o  269.444   3.7746  949.078   26.560  950.563   37.584  947.597   37.540  269.500   5.3401  269.079   5.3422 0.4211121 7.553546 
1 1 1    0   -8   14 o   98.877   2.4366  127.740   6.2919  126.580   8.8663  128.916   8.9301   98.396   3.4504   99.300   3.4436 -0.9040298 4.874795 
1 1 1    0   -8   15 o  162.879   2.8126  346.786   11.964  348.534   17.044  345.088   16.797  163.199   3.9992  162.393   3.9606 0.8055725 5.628475 
1 1 1    0   -8   16 o   99.297   2.4431  128.879   6.3355  137.267   9.2287  121.403   8.7130  102.425   3.4502   96.324   3.4637 6.100952 4.888846 
1 1 1    0   -8   17 o  149.295   2.7176  291.493   10.596  283.059   14.759  300.462   15.220  147.006   3.8444  151.457   3.8481 -4.451187 5.439373 
1 1 1    0   -8   18 o   24.106   3.7609   7.7931   2.2903   5.5310   3.2238   10.098   3.2543   20.264   5.7983   27.353   4.7267 -7.088671 7.480785 
1 1 1    0   -8   19 f  105.191   3.4880  144.946   9.5818   0.0000   0.0000  144.946   9.5818  ?   ?   105.191   3.4880 0.000000 3.488009 
1 1 1    0   -8   20 o   65.954   2.4586   56.898   4.2347   61.438   6.2257   52.990   5.7769   68.386   3.4977   63.497   3.4972 4.888607 4.946183 
1 1 1    0   -8   21 o  193.549   3.1028  490.609   15.683  501.060   22.748  481.142   21.651  195.292   4.4604  191.404   4.3315 3.887604 6.217475 
1 1 1    0   -8   22 o  100.290   2.4923  131.613   6.5276  129.209   9.2979  133.951   9.1664   99.257   3.5870  101.076   3.4726 -1.818924 4.992523 
1 1 1    0   -8   23 o   37.698   3.0071   18.741   2.9358   21.771   4.2025   15.853   4.1030   40.505   4.0262   34.382   4.6920 6.122471 6.182697 
1 1 1    0   -8   24 o  195.434   3.1708  501.114   16.183  508.847   23.314  493.922   22.482  196.445   4.5444  193.582   4.4471 2.862457 6.358353 
1 1 1    0   -8   25 o  107.766   2.5873  152.251   7.2815  146.618   10.185  158.140   10.414  105.535   3.6956  109.617   3.6378 -4.081917 5.185618 
1 1 1    0   -8   26 o   26.686   3.6982   9.5756   2.5080   9.5734   3.5424   9.5778   3.5514   26.322   5.3359   26.326   5.3480 -0.3671646E-02 7.554691 
1 1 1    0   -8   27 o   50.674   2.7371   33.888   3.6088   38.176   5.2356   30.006   4.9812   53.551   3.7677   47.367   4.0663 6.184288 5.543536 
1 1 1    0   -8   28 o  118.021   2.7015  183.590   8.3264  180.102   11.655  187.226   11.899  116.344   3.8360  118.620   3.8412 -2.275787 5.428629 
1 1 1    0   -7    1 o  136.175   2.5233  242.300   8.9733  233.236   12.271  252.718   13.156  133.560   3.5181  139.021   3.6236 -5.460709 5.050450 
1 1 1    0   -7    2 o  245.822   3.4876  790.078   22.389  793.253   31.634  786.891   31.692  246.157   4.9209  245.165   4.9499 0.9928284 6.979758 
1 1 1    0   -7    3 o  241.737   3.4494  764.003   21.776  779.407   31.290  749.535   30.325  244.005   4.9103  239.291   4.8527 4.714539 6.903575 
1 1 1    0   -7    4 o  163.723   2.7164  350.267   11.614  334.446   15.743  369.162   17.205  159.929   3.7693  168.015   3.9211 -8.085739 5.438985 
1 1 1    0   -7    5 o  345.097   4.5316  1557.93   40.840  1573.90   58.303  1542.54   57.224  346.535   6.4424  343.077   6.3870 3.458099 9.071829 
1 1 1    0   -7    6 o   50.504   2.2749   33.319   3.0004   34.174   4.1687   32.400   4.3219   51.043   3.1426   49.679   3.3508 1.363396 4.593929 
1 1 1    0   -7    7 o  337.231   4.4446  1486.81   39.143  1529.69   56.995  1448.53   53.852  341.836   6.3845  332.668   6.1987 9.167694 8.898601 
1 1 1    0   -7    8 o  101.808   2.3139  135.379   6.1521  136.219   8.6456  134.518   8.7563  102.110   3.2422  101.469   3.3044 0.6405716 4.629307 
1 1 1    0   -7    9 o  208.271   3.1263  566.662   17.004  590.005   24.894  546.246   23.282  212.465   4.4866  204.440   4.3607 8.025452 6.256647 
1 1 1    0   -7   10 o  301.057   5.7470  1185.37   45.184  1185.37   45.184   0.0000   0.0000  301.057   5.7470  ?   ?  0.000000 5.746996 
1 1 1    0   -7   11 o  175.342   4.0219  401.794   18.417   0.0000   0.0000  401.794   18.417  ?   ?   175.342   4.0219 0.000000 4.021929 
1 1 1    0   -7   12 o  224.977   4.6909  661.754   27.560   0.0000   0.0000  661.754   27.560  ?   ?   224.977   4.6909 0.000000 4.690851 
1 1 1    0   -7   13 o  179.093   2.9000  419.056   13.563  431.309   19.597  407.790   18.792  181.639   4.1312  176.620   4.0741 5.019043 5.802193 
1 1 1    0   -7   14 o  100.436   2.3848  131.783   6.2550  125.615   8.6669  138.487   9.0365   98.033   3.3853  102.934   3.3616 -4.900955 4.770793 
1 1 1    0   -7   15 o  203.820   3.1291  543.063   16.655  545.844   23.680  540.340   23.431  204.225   4.4399  203.195   4.4155 1.029877 6.261758 
1 1 1    0   -7   16 o  142.112   2.6304  263.984   9.7621  266.015   13.898  262.005   13.716  142.583   3.7323  141.506   3.7114 1.077087 5.263563 
1 1 1    0   -7   17 o   73.406   3.3018   70.506   6.3296   0.0000   0.0000   70.506   6.3296  ?   ?    73.406   3.3018 0.000000 3.301784 
1 1 1    0   -7   18 o  154.120   3.8767  311.205   15.603   0.0000   0.0000  311.205   15.603  ?   ?   154.120   3.8767 0.000000 3.876713 
1 1 1    0   -7   19 o   44.149   2.5740   25.579   2.9549   25.153   4.2035   25.995   4.1546   43.658   3.7224   44.400   3.6143 -0.7422752 5.188397 
1 1 1    0   -7   20 o   34.300   2.8465   15.502   2.5267   15.050   3.5877   15.946   3.5589   33.615   4.1770   34.641   4.0080 -1.026161 5.788915 
1 1 1    0   -7   21 o  103.908   2.4879  141.241   6.7511  138.226   9.5809  144.214   9.5145  102.692   3.5725  104.904   3.4730 -2.211624 4.982391 
1 1 1    0   -7   22 o  102.170   2.4985  136.581   6.6663  144.749   9.7689  129.462   9.1198  105.071   3.5602   99.373   3.5142 5.697937 5.002409 
1 1 1    0   -7   23 o   78.594   2.4877   80.847   5.1061   82.100   7.2716   79.629   7.1716   79.108   3.5198   77.907   3.5249 1.200317 4.981361 
1 1 1    0   -7   24 f  200.211   3.2165  525.817   16.818  537.579   24.313  515.024   23.288  201.951   4.6100  197.709   4.5104 4.242401 6.449473 
1 1 1    0   -7   25 o   71.818   3.6655   68.025   6.8520   0.0000   0.0000   68.025   6.8520  ?   ?    71.818   3.6655 0.000000 3.665525 
1 1 1    0   -7   26 o   57.314   2.6369   43.117   3.9468   45.052   5.5543   41.144   5.6093   58.332   3.6647   55.687   3.8813 2.645008 5.338048 
1 1 1    0   -7   30 o   55.458   2.7442   40.751   3.9744   44.134   5.5955   37.307   5.6461   57.235   3.7646   52.425   4.1581 4.810440 5.609071 
1 1 1    0   -7   31 o   18.652   4.8485   4.9671   2.3835   3.9507   3.2172   6.2038   3.5488   17.188   5.9178   20.655   6.1333 -3.467484 8.522833 
1 1 1    0   -6    1 o  125.074   2.3908  204.382   7.8092  217.198   11.392  193.020   10.726  128.899   3.3841  121.513   3.3801 7.386002 4.782972 
1 1 1    0   -6    2 o  139.371   2.5016  253.793   9.1050  255.755   12.876  251.830   12.877  139.865   3.5251  138.787   3.5528 1.078751 5.004894 
1 1 1    0   -6    3 o  161.710   2.6548  341.707   11.211  336.711   15.602  347.041   16.121  160.468   3.7232  162.906   3.7893 -2.438736 5.312296 
1 1 1    0   -6    4 o  236.098   3.3529  728.734   20.673  727.336   29.110  730.157   29.365  235.732   4.7285  236.185   4.7609 -0.4528809 6.710030 
1 1 1    0   -6    5 o  307.033   4.0955  1233.17   32.839  1227.68   46.192  1238.79   46.695  306.073   5.7789  307.448   5.8158 -1.375519 8.198726 
1 1 1    0   -6    6 o   96.779   2.1890  122.359   5.5325  116.070   7.5957  129.466   8.0746   94.236   3.0864   99.525   3.1067 -5.289024 4.379192 
1 1 1    0   -6    8 o  273.051   3.7390  974.448   26.662  972.506   37.620  976.407   37.793  272.652   5.2834  273.197   5.2972 -0.5450134 7.481594 
1 1 1    0   -6    9 o  107.365   3.2288  150.600   9.0532  150.600   9.0532   0.0000   0.0000  107.365   3.2288  ?   ?  0.000000 3.228848 
1 1 1    0   -6   10 o  272.289   5.3129  969.396   37.779   0.0000   0.0000  969.396   37.779  ?   ?   272.289   5.3129 0.000000 5.312853 
1 1 1    0   -6   11 o  315.001   5.9625  1297.89   49.050   0.0000   0.0000  1297.89   49.050  ?   ?   315.001   5.9625 0.000000 5.962543 
1 1 1    0   -6   12 o  160.719   2.7187  337.417   11.411  337.796   16.140  337.039   16.135  160.777   3.8439  160.597   3.8472 0.1801605 5.438497 
1 1 1    0   -6   13 o   83.828   2.2780   91.787   4.9870   88.615   6.9916   95.072   7.1154   82.353   3.2509   85.302   3.1941 -2.948845 4.557434 
1 1 1    0   -6   14 o  352.867   4.6447  1628.49   42.802  1679.22   62.599  1583.94   58.656  358.013   6.6954  347.748   6.4588 10.26498 9.302964 
1 1 1    0   -6   16 o  269.641   3.7721  951.175   26.563  948.633   37.559  953.719   37.571  269.024   5.3460  269.747   5.3334 -0.7225647 7.551481 
1 1 1    0   -6   17 o   30.867   2.9076   12.569   2.3161   13.214   3.3635   11.987   3.1941   31.489   4.1945   29.964   4.1969 1.525208 5.933612 
1 1 1    0   -6   18 f   53.723   2.4032   37.733   3.3716   34.299   4.7529   41.210   4.7835   51.057   3.5874   56.019   3.2842 -4.961220 4.863635 
1 1 1    0   -6   19 f   48.241   2.5019   30.514   3.1411   32.621   4.5474   28.591   4.3439   49.786   3.5203   46.584   3.5986 3.201778 5.034108 
1 1 1    0   -6   20 o   19.473   4.0836   5.1595   2.0103   7.6808   2.8364   2.6146   2.8497   23.768   4.7359   15.401   5.5468 8.366948 7.293563 
1 1 1    0   -6   21 o  100.984   2.4787  133.397   6.5369  133.367   9.2346  133.427   9.2545  100.882   3.5052  100.904   3.5119 -0.2204895E-01 4.961851 
1 1 1    0   -6   22 o  221.238   3.3718  641.425   19.481  654.177   28.076  629.586   27.053  223.008   4.8207  218.805   4.7345 4.203262 6.756813 
1 1 1    0   -6   23 o   58.577   2.5808   44.914   3.9479   49.572   5.6788   40.557   5.4923   61.371   3.5585   55.455   3.8157 5.916504 5.217514 
1 1 1    0   -6   24 o   31.566   3.3260   13.216   2.7005   13.416   3.6091   12.962   4.0707   31.608   4.4993   30.914   5.2287 0.6936760 6.898019 
1 1 1    0   -6   25 o   91.437   2.6189  109.570   6.2536  115.520   8.8908  103.743   8.7978   93.730   3.6322   88.796   3.7939 4.934120 5.252250 
1 1 1    0   -6   28 o   59.939   2.6909   47.317   4.2121   51.248   5.8194   42.991   6.1045   62.068   3.6057   56.656   4.1548 5.411911 5.501210 
1 1 1    0   -6   29 o   45.007   2.9305   26.909   3.4256   30.861   4.6852   22.371   5.0212   47.952   3.7718   40.404   4.8559 7.547642 6.148711 
1 1 1    0   -6   30 o   32.909   3.3570   14.585   2.8447   15.069   3.8429   13.999   4.2310   33.041   4.5765   31.532   5.3277 1.508657 7.023491 
1 1 1    0   -6   31 o   14.921   5.0786   2.9151   2.3680   8.1310   3.2811  -2.7550   3.4210   23.742   5.4121   10.722   4.9969 13.02045 7.366102 
1 1 1    0   -5    4 f  216.934   3.1299  614.982   17.732  623.215   25.356  607.102   24.806  218.293   4.4478  215.455   4.4086 2.837357 6.262507 
1 1 1    0   -5    5 f   79.244   2.0483   82.030   4.2389   81.484   5.9541   82.592   6.0363   78.964   2.8873   79.499   2.9075 -0.5350342 4.097539 
1 1 1    0   -5    6 o  156.584   2.5768  320.379   10.537  327.458   15.093  313.647   14.718  158.248   3.6521  154.876   3.6388 3.372269 5.155478 
1 1 1    0   -5    7 o  186.553   4.0403  455.203   19.684   0.0000   0.0000  455.203   19.684  ?   ?   186.553   4.0403 0.000000 4.040344 
1 1 1    0   -5    9 o  112.150   2.2809  164.289   6.6804  167.410   9.5274  161.270   9.3695  113.191   3.2231  111.096   3.2294 2.095322 4.562585 
1 1 1    0   -5   10 o  297.639   4.0088  1157.69   31.160  1178.69   44.950  1138.27   43.233  300.199   5.7335  295.018   5.6115 5.180939 8.022591 
1 1 1    0   -5   11 o  360.679   6.6598  1702.18   62.730  1702.18   62.730   0.0000   0.0000  360.679   6.6598  ?   ?  0.000000 6.659819 
1 1 1    0   -5   12 o  262.760   3.6582  902.143   25.103  927.594   36.533  879.379   34.551  266.346   5.2523  259.342   5.1015 7.004364 7.321980 
1 1 1    0   -5   13 o  601.394   7.4673  4737.39  117.278  4689.00  163.809  4788.29  167.983  597.404   10.500  603.641   10.656 -6.236267 14.95969 
1 1 1    0   -5   14 o  186.992   4.1731  457.111   20.379  457.111   20.379   0.0000   0.0000  186.992   4.1731  ?   ?  0.000000 4.173116 
1 1 1    0   -5   15 o   50.005   3.3972   32.835   4.4101   0.0000   0.0000   32.835   4.4101  ?   ?    50.005   3.3972 0.000000 3.397190 
1 1 1    0   -5   16 o  181.595   2.9214  431.041   13.855  428.954   19.590  433.129   19.597  181.060   4.1431  181.941   4.1243 -0.8808441 5.845979 
1 1 1    0   -5   17 o  134.645   3.6331  237.225   12.775   0.0000   0.0000  237.225   12.775  ?   ?   134.645   3.6331 0.000000 3.633116 
1 1 1    0   -5   18 o   90.931   2.3799  108.090   5.6514  113.934   8.2052  102.816   7.7952   93.303   3.3674   88.634   3.3677 4.669243 4.762454 
1 1 1    0   -5   19 o   97.335   2.4211  123.878   6.1543  119.629   8.5869  128.365   8.8249   95.585   3.4400   99.016   3.4128 -3.430763 4.845665 
1 1 1    0   -5   20 o  103.526   2.4653  140.172   6.6653  148.617   9.7104  132.649   9.1654  106.514   3.4909  100.630   3.4876 5.884178 4.934585 
1 1 1    0   -5   21 o   66.208   2.4807   57.340   4.2892   62.070   6.1476   52.853   5.9874   68.830   3.4201   63.399   3.6314 5.431496 4.988370 
1 1 1    0   -5   22 o  149.022   2.7872  290.680   10.847  295.969   15.517  285.625   15.170  150.187   3.9561  147.542   3.9369 2.644379 5.581273 
1 1 1    0   -5   23 o  117.527   2.6309  180.803   8.0747  184.202   11.495  177.491   11.346  118.482   3.7149  116.301   3.7356 2.181625 5.268266 
1 1 1    0   -5   26 o   80.230   2.6050   84.442   5.4580   87.383   7.5998   81.309   7.8435   81.449   3.5729   78.517   3.8252 2.931442 5.234283 
1 1 1    0   -5   27 o   84.693   2.6441   94.272   5.8482   92.363   8.0204   96.439   8.5458   83.579   3.6746   85.356   3.8337 -1.777267 5.310359 
1 1 1    0   -5   28 o   41.609   2.9633   22.951   3.1990   21.434   4.2522   24.928   4.8557   39.917   4.1393   43.004   4.3849 -3.087471 6.030047 
1 1 1    0   -5   29 o   37.283   3.1957   18.561   3.0815   18.824   4.0232   18.187   4.7929   37.253   4.2092   36.257   5.2117 0.9961243 6.699202 
1 1 1    0   -5   30 o   50.982   2.9097   34.589   3.8579   39.319   5.4694   29.906   5.4425   53.970   3.9069   46.772   4.5117 7.198009 5.968212 
1 1 1    0   -5   31 o   18.630   4.9576   4.9539   2.4544   6.3500   3.4196   3.4706   3.5249   20.905   5.9684   16.798   6.1509 4.107424 8.570626 
1 1 1    0   -5   32 o   26.209   9.0341   11.119   7.4986   11.119   7.4986   0.0000   0.0000   26.209   9.0341  ?   ?  0.000000 9.034087 
1 1 1    0   -4    1 f  114.094   3.1400  170.068   9.3561  170.068   9.3561   0.0000   0.0000  114.094   3.1400  ?   ?  0.000000 3.140034 
1 1 1    0   -4    2 o  332.298   4.3357  1443.33   37.626  1426.46   52.471  1461.19   53.983  330.186   6.0851  334.170   6.1857 -3.983856 8.677084 
1 1 1    0   -4    3 o  404.268   5.1438  2137.29   54.306  2152.14   77.376  2122.88   76.237  405.357   7.3092  402.602   7.2509 2.755402 10.29568 
1 1 1    0   -4    4 o  176.032   2.7188  404.809   12.499  395.948   17.321  414.435   18.054  174.056   3.8105  178.070   3.8822 -4.013977 5.439817 
1 1 1    0   -4    5 o  158.552   2.5598  328.409   10.599  326.530   14.919  330.323   15.060  158.061   3.6143  158.976   3.6275 -0.9147949 5.120750 
1 1 1    0   -4    6 o  255.173   3.5119  851.164   23.403  834.391   32.426  869.399   33.811  252.512   4.9171  257.743   5.0231 -5.230652 7.029207 
1 1 1    0   -4    7 o  285.543   3.8510  1066.32   28.717  1042.43   39.585  1092.86   41.724  282.117   5.3728  288.834   5.5314 -6.716827 7.711297 
1 1 1    0   -4    8 o  191.594   4.0981  480.143   20.505   0.0000   0.0000  480.143   20.505  ?   ?   191.594   4.0981 0.000000 4.098083 
1 1 1    0   -4   10 o  369.168   4.7832  1781.85   46.115  1835.94   67.432  1734.34   63.205  374.469   6.8954  363.993   6.6491 10.47534 9.578969 
1 1 1    0   -4   11 o  250.810   4.9839  822.354   32.644   0.0000   0.0000  822.354   32.644  ?   ?   250.810   4.9839 0.000000 4.983872 
1 1 1    0   -4   12 o  174.109   3.9566  396.129   17.990   0.0000   0.0000  396.129   17.990  ?   ?   174.109   3.9566 0.000000 3.956625 
1 1 1    0   -4   13 f  281.095   5.4521  1033.39   40.023   0.0000   0.0000  1033.39   40.023  ?   ?   281.095   5.4521 0.000000 5.452149 
1 1 1    0   -4   14 o  209.700   3.1445  574.555   17.220  580.140   24.618  569.204   24.096  210.649   4.4751  208.657   4.4221 1.991867 6.291367 
1 1 1    0   -4   15 o  190.253   2.9908  472.982   14.860  464.033   20.708  482.482   21.336  188.378   4.2093  192.084   4.2533 -3.705383 5.984079 
1 1 1    0   -4   16 o  186.774   2.9745  455.964   14.509  452.947   20.473  459.007   20.563  186.062   4.2134  187.303   4.2040 -1.241364 5.951960 
1 1 1    0   -4   17 f  272.127   3.8142  969.079   27.107  961.344   38.095  977.012   38.578  270.743   5.3879  272.935   5.4124 -2.192078 7.636954 
1 1 1    0   -4   18 o  119.526   2.5135  186.779   7.8457  191.774   11.262  182.069   10.936  121.039   3.5629  117.937   3.5507 3.101486 5.030067 
1 1 1    0   -4   19 o   93.139   2.4181  113.425   5.8816  111.517   8.2125  115.435   8.4273   92.291   3.4074   93.897   3.4367 -1.605049 4.839536 
1 1 1    0   -4   20 o   52.167   3.7045   35.839   5.0141   0.0000   0.0000   35.839   5.0141  ?   ?    52.167   3.7045 0.000000 3.704521 
1 1 1    0   -4   21 o   25.875   3.4376   8.9249   2.2655   9.6492   3.0479   8.0307   3.3865   26.743   4.5255   24.222   5.4815 2.521549 7.108228 
1 1 1    0   -4   22 o  133.484   3.8778  233.746   13.518   0.0000   0.0000  233.746   13.518  ?   ?   133.484   3.8778 0.000000 3.877784 
1 1 1    0   -4   25 o   95.554   2.6474  119.651   6.6064  114.509   8.9726  125.739   9.7629   93.322   3.6816   97.765   3.8239 -4.442345 5.308140 
1 1 1    0   -4   26 o   35.488   3.2680   16.701   2.9947   17.056   3.9102   16.197   4.6572   35.674   4.2827   34.507   5.3406 1.167557 6.845671 
1 1 1    0   -4   27 o   40.311   3.1731   21.546   3.3135   24.068   4.3893   18.205   5.0522   42.436   4.0081   36.466   5.4743 5.970604 6.784743 
1 1 1    0   -4   28 o   21.566   4.3926   6.4231   2.3899   8.4227   3.1149   3.5614   3.7263   24.622   5.0146   17.469   6.3352 7.153786 8.079628 
1 1 1    0   -4   29 o   56.840   4.4030   43.662   6.4849   0.0000   0.0000   43.662   6.4849  ?   ?    56.840   4.4030 0.000000 4.403036 
1 1 1    0   -4   30 o   8.9824   4.0557  -0.9716   2.0229  -0.0483   2.5586  -2.5111   3.3040   11.197   4.8237   10.702   4.9613 0.4952421 6.919753 
1 1 1    0   -4   31 o   22.296   4.6797   7.0422   2.6380   8.6383   3.6422   5.2810   3.8260   24.352   5.8086   19.411   6.4550 4.940868 8.683701 
1 1 1    0   -4   32 o   29.571   6.2348   13.032   4.6632   0.0000   0.0000   13.032   4.6632  ?   ?    29.571   6.2348 0.000000 6.234760 
1 1 1    0   -3    1 o  159.413   2.5455  331.942   10.597  344.832   15.411  320.379   14.596  162.450   3.6325  156.586   3.5692 5.863953 5.092605 
1 1 1    0   -3    2 o  389.345   4.9584  1981.97   50.416  1984.85   71.402  1979.11   71.196  389.372   7.0219  388.810   7.0117 0.5616150 9.923274 
1 1 1    0   -3    3 o  126.031   2.2486  207.459   7.4010  210.053   10.533  204.930   10.401  126.799   3.1809  125.243   3.1801 1.555702 4.497889 
1 1 1    0   -3    4 o  144.441   2.4113  272.510   9.0958  287.565   13.359  259.498   12.419  148.353   3.4481  140.929   3.3744 7.423615 4.824553 
1 1 1    0   -3    5 f  231.933   3.2533  702.861   19.705  718.793   28.465  688.200   27.305  234.468   4.6487  229.430   4.5573 5.037949 6.509932 
1 1 1    0   -3    6 o  171.796   2.6766  385.583   12.008  386.201   17.014  384.970   16.952  171.887   3.7902  171.613   3.7824 0.2736206 5.354615 
1 1 1    0   -3    7 f   83.190   2.0443   90.403   4.4414   94.334   6.4148   86.783   6.1553   84.962   2.8911   81.490   2.8924 3.471680 4.089539 
1 1 1    0   -3    8 o  235.139   3.3214  722.806   20.396  737.894   29.420  708.844   28.301  237.436   4.7447  232.726   4.6565 4.710419 6.647910 
1 1 1    0   -3    9 o  204.757   3.0347  547.897   16.228  543.154   22.773  552.789   23.129  203.787   4.2791  205.584   4.3081 -1.797424 6.072078 
1 1 1    0   -3   10 o  298.715   4.0103  1166.32   31.285  1170.62   44.448  1162.09   44.041  299.114   5.6901  298.025   5.6586 1.088654 8.024778 
1 1 1    0   -3   11 o  260.619   3.6235  887.469   24.662  894.336   35.263  880.893   34.505  261.540   5.1628  259.571   5.0901 1.968414 7.250070 
1 1 1    0   -3   12 o  543.644   9.6440  3876.14  136.921  3876.14  136.921   0.0000   0.0000  543.644   9.6440  ?   ?  0.000000 9.644049 
1 1 1    0   -3   13 o  383.785   4.9699  1925.76   49.811  1895.06   69.190  1958.79   71.768  380.478   6.9634  386.802   7.1048 -6.324371 9.948168 
1 1 1    0   -3   14 o  329.970   4.3878  1423.39   37.810  1392.12   52.213  1457.88   54.827  326.142   6.1302  333.736   6.2907 -7.593719 8.783620 
1 1 1    0   -3   15 o  236.821   3.4367  732.996   21.254  753.244   30.829  714.653   29.343  239.955   4.9197  233.737   4.8070 6.217682 6.878305 
1 1 1    0   -3   16 o  107.283   3.4244  150.479   9.5942   0.0000   0.0000  150.479   9.5942  ?   ?   107.283   3.4244 0.000000 3.424400 
1 1 1    0   -3   17 o  307.434   4.1942  1237.33   33.674  1225.94   47.215  1249.13   48.040  305.626   5.9155  308.490   5.9630 -2.864471 8.399431 
1 1 1    0   -3   18 o   90.111   2.3990  106.145   5.6456  105.023   7.8428  107.351   8.1333   89.586   3.3522   90.569   3.4387 -0.9823303 4.802306 
1 1 1    0   -3   19 f  145.300   2.7169  276.138   10.309  268.616   14.207  284.504   14.983  143.193   3.7991  147.355   3.8936 -4.161850 5.440005 
1 1 1    0   -3   20 o  144.306   3.9157  272.990   14.757   0.0000   0.0000  272.990   14.757  ?   ?   144.306   3.9157 0.000000 3.915664 
1 1 1    0   -3   21 o   91.448   3.9643  109.688   9.4676  116.790   13.660  103.123   13.134   93.993   5.5903   88.274   5.7280 5.718315 8.003887 
1 1 1    0   -3   23 o  106.991   2.6190  149.833   7.3178  145.873   9.9902  154.417   10.749  105.451   3.6277  108.472   3.7946 -3.020691 5.249650 
1 1 1    0   -3   24 o   47.739   2.8692   29.969   3.5605   29.039   4.6325   31.311   5.5657   46.862   3.8185   48.570   4.4369 -1.707943 5.853840 
1 1 1    0   -3   25 o   27.885   3.7236   10.403   2.6438   9.9865   3.3709   11.068   4.2618   27.076   4.9497   28.346   5.9469 -1.270079 7.737224 
1 1 1    0   -3   26 o   48.996   2.9379   31.642   3.7419   38.607   5.1927   24.120   5.3968   53.998   3.7047   42.347   4.9748 11.65168 6.202704 
1 1 1    0   -3   27 o   78.821   2.6952   81.678   5.5480   79.081   7.4403   84.931   8.3264   77.331   3.6842   80.055   3.9826 -2.724319 5.425387 
1 1 1    0   -3   28 o  107.056   2.7673  151.006   7.7368  154.164   10.750  147.611   11.144  107.734   3.8208  105.308   4.0521 2.425629 5.569389 
1 1 1    0   -3   29 o   31.983   3.5819   13.780   2.9404   12.993   3.8075   14.944   4.6283   30.634   4.9263   32.640   5.6333 -2.006300 7.483456 
1 1 1    0   -3   30 o   27.226   3.8333   10.129   2.6500   7.6125   3.4140   13.945   4.2034   23.001   5.7102   31.475   5.3022 -8.474339 7.792265 
1 1 1    0   -3   31 o   35.489   3.4832   17.058   3.1866   19.508   4.4781   14.544   4.5356   37.463   4.6792   31.825   5.6648 5.638073 7.347415 
1 1 1    0   -3   32 o   53.001   3.1494   37.848   4.3395   54.022   6.5922   25.480   5.7647   62.748   4.0445   42.219   5.3484 20.52873 6.705417 
1 1 1    0   -2    1 o  191.820   2.8138  480.655   14.095  474.234   19.694  487.399   20.183  190.495   3.9587  193.119   4.0019 -2.624268 5.629107 
1 1 1    0   -2    2 o  466.558   5.8379  2847.46   71.130  2776.81   97.609  2927.46  103.868  460.346   8.1192  472.608   8.4157 -12.26135 11.69377 
1 1 1    0   -2    3 o  173.108   2.6401  391.435   11.935  399.627   17.158  383.756   16.612  174.877   3.7571  171.371   3.7119 3.506210 5.281480 
1 1 1    0   -2    4 o  291.102   3.8620  1107.38   29.359  1119.33   41.994  1095.95   41.062  292.551   5.4966  289.484   5.4316 3.067139 7.727512 
1 1 1    0   -2    5 f  159.095   2.5397  330.624   10.552  321.618   14.606  340.456   15.261  156.886   3.5649  161.413   3.6203 -4.527466 5.080863 
1 1 1    0   -2    6 o   99.890   2.0972  130.326   5.4708  129.887   7.7330  130.767   7.7408   99.706   2.9698  100.044   2.9628 -0.3376160 4.194998 
1 1 1    0   -2    7 o   39.043   1.9859   19.963   2.0182   16.256   2.8003   23.969   2.9112   35.134   3.0831   42.751   2.6202 -7.616524 4.046088 
1 1 1    0   -2    8 o   16.831   2.9976   3.8142   1.2693   4.1798   1.7958   3.4492   1.7944   17.528   4.0100   15.958   4.2353 1.570062 5.832485 
1 1 1    0   -2    9 o   86.451   2.1099   97.630   4.7635   95.874   6.6957   99.430   6.7783   85.651   2.9934   87.226   2.9757 -1.574623 4.220786 
1 1 1    0   -2   10 o  268.522   3.6866  942.364   25.852  929.779   36.067  955.663   37.076  266.605   5.1801  270.284   5.2526 -3.678711 7.377245 
1 1 1    0   -2   11 o  355.488   4.6408  1651.88   43.083  1706.77   63.177  1604.16   58.905  361.138   6.6988  350.144   6.4419 10.99405 9.293609 
1 1 1    0   -2   12 o  261.090   3.6428  890.668   24.838  900.509   35.496  881.226   34.769  262.445   5.1789  259.623   5.1281 2.821930 7.288306 
1 1 1    0   -2   13 o  273.772   3.7931  979.412   27.119  1015.07   39.789  948.481   37.060  278.598   5.4687  269.320   5.2692 9.277588 7.594183 
1 1 1    0   -2   14 o  130.592   3.5939  222.861   12.257   0.0000   0.0000  222.861   12.257  ?   ?   130.592   3.5939 0.000000 3.593888 
1 1 1    0   -2   15 o  267.838   3.7560  937.732   26.272  935.255   36.989  940.255   37.321  267.341   5.2979  268.051   5.3315 -0.7100830 7.516161 
1 1 1    0   -2   16 o  100.997   2.4154  133.278   6.3707  130.770   8.8360  135.993   9.1937  100.013   3.3830  101.988   3.4518 -1.974945 4.833217 
1 1 1    0   -2   17 o   93.663   2.4324  114.652   5.9497  124.339   8.5118  105.396   8.3197   97.503   3.3428   89.759   3.5492 7.743324 4.875600 
1 1 1    0   -2   18 o  304.211   4.1827  1212.49   33.230  1196.40   46.097  1229.90   47.945  301.700   5.8507  305.843   6.0028 -4.142303 8.382317 
1 1 1    0   -2   19 o  121.868   2.5900  194.229   8.2429  190.750   11.335  198.133   12.008  120.686   3.5965  122.985   3.7389 -2.298683 5.187827 
1 1 1    0   -2   21 o  141.278   3.8178  261.717   14.086  265.718   19.247  257.103   20.670  142.103   5.1864  139.676   5.6666 2.426392 7.681758 
1 1 1    0   -2   22 o   97.875   2.5887  125.349   6.6167  124.054   9.0584  126.830   9.6881   97.277   3.5657   98.336   3.7725 -1.059242 5.190994 
1 1 1    0   -2   23 o   42.338   4.0515   23.754   4.4249   23.754   4.4249   0.0000   0.0000   42.338   4.0515  ?   ?  0.000000 4.051537 
1 1 1    0   -2   24 o  101.319   2.6755  134.456   7.0794  130.680   9.5635  139.032   10.530   99.752   3.6711  102.849   3.9203 -3.096794 5.370805 
1 1 1    0   -2   25 o   60.824   2.8338   48.512   4.5013   45.511   5.8269   52.953   7.0884   58.690   3.8226   63.230   4.3186 -4.539333 5.767345 
1 1 1    0   -2   26 o   41.039   3.1313   22.270   3.3306   21.271   4.2996   23.768   5.2664   39.904   4.1884   42.043   4.8877 -2.138668 6.436761 
1 1 1    0   -2   27 o   49.554   2.9948   32.455   3.8573   31.151   4.9849   34.401   6.0896   48.319   3.9860   50.602   4.6606 -2.283062 6.132644 
1 1 1    0   -2   28 o   93.071   2.7507  114.149   6.6858  116.804   9.1697  111.135   9.7692   93.784   3.7440   91.329   4.0960 2.455078 5.549262 
1 1 1    0   -2   29 o   64.233   2.8462   54.569   4.7744   55.748   6.4922   53.180   7.0458   64.467   3.8742   62.754   4.3257 1.712521 5.806984 
1 1 1    0   -2   30 o   71.730   2.8228   68.246   5.2878   77.169   7.5578   59.690   7.4009   75.690   3.8360   66.284   4.2987 9.406601 5.761378 
1 1 1    0   -2   31 o   49.942   3.1272   33.454   4.0581   44.509   6.0604   24.469   5.4638   57.117   4.0900   41.742   5.1195 15.37547 6.552680 
1 1 1    0   -2   32 o   42.144   5.1386   25.280   5.5384   0.0000   0.0000   25.280   5.5384  ?   ?    42.144   5.1386 0.000000 5.138566 
1 1 1    0   -1    1 o  159.787   3.5144  333.603   14.665   0.0000   0.0000  333.603   14.665  ?   ?   159.787   3.5144 0.000000 3.514431 
1 1 1    0   -1    2 o  162.850   2.5192  346.405   10.714  350.343   15.288  342.604   15.019  163.745   3.5750  161.927   3.5516 1.818130 5.039342 
1 1 1    0   -1    3 o  150.878   2.4261  297.339   9.5594  295.534   13.449  299.182   13.590  150.396   3.4242  151.321   3.4389 -0.9250031 4.852996 
1 1 1    0   -1    4 o   85.939   1.9551   96.458   4.3879  101.707   6.3337   91.613   6.0846   88.238   2.7486   83.745   2.7821 4.493828 3.910863 
1 1 1    0   -1    5 o  429.185   5.4200  2409.01   60.748  2468.86   88.441  2355.55   83.587  434.116   7.8010  424.081   7.5474 10.03482 10.85445 
1 1 1    0   -1    6 o  298.995   3.9762  1168.51   31.048  1136.74   42.570  1204.60   45.381  294.764   5.5301  303.414   5.7273 -8.649292 7.961372 
1 1 1    0   -1    7 f   81.029   2.0322   85.763   4.3004   88.781   6.1419   82.860   6.0231   82.429   2.8532   79.632   2.8963 2.796730 4.065581 
1 1 1    0   -1    8 o  327.120   4.3060  1400.01   36.786  1410.97   52.454  1389.41   51.602  328.069   6.1224  325.562   6.0693 2.506104 8.620877 
1 1 1    0   -1    9 o  161.072   3.7469  339.221   15.761   0.0000   0.0000  339.221   15.761  ?   ?   161.072   3.7469 0.000000 3.746896 
1 1 1    0   -1   12 o  211.944   3.1770  586.830   17.584  567.890   24.063  608.537   25.760  208.449   4.4203  215.773   4.5715 -7.324081 6.359035 
1 1 1    0   -1   13 o  289.345   5.6211  1095.01   42.475   0.0000   0.0000  1095.01   42.475  ?   ?   289.345   5.6211 0.000000 5.621067 
1 1 1    0   -1   14 o   60.281   3.4367   47.638   5.3878   0.0000   0.0000   47.638   5.3878  ?   ?    60.281   3.4367 0.000000 3.436668 
1 1 1    0   -1   15 o   86.278   3.4891   97.292   7.8616   0.0000   0.0000   97.292   7.8616  ?   ?    86.278   3.4891 0.000000 3.489140 
1 1 1    0   -1   16 o  113.489   2.5076  168.295   7.4319  166.003   10.169  170.924   10.888  112.677   3.4558  114.327   3.6469 -1.649384 5.024192 
1 1 1    0   -1   17 o  119.556   2.5560  186.824   7.9805  184.080   10.936  189.950   11.672  118.621   3.5303  120.486   3.7094 -1.864464 5.120820 
1 1 1    0   -1   18 o  169.502   6.2256  378.035   27.558  378.035   27.558   0.0000   0.0000  169.502   6.2256  ?   ?  0.000000 6.225595 
1 1 1    0   -1   20 o   63.934   2.5619   53.466   4.2774   55.908   5.8401   50.641   6.2823   65.242   3.4399   62.030   3.8980 3.212025 5.198749 
1 1 1    0   -1   21 o   40.957   2.9889   22.077   3.1748   21.423   4.1688   22.981   4.8988   40.212   4.0237   41.576   4.5883 -1.364662 6.102656 
1 1 1    0   -1   22 o  179.979   3.1026  424.268   14.583  420.111   20.211  428.784   21.062  178.837   4.3274  180.639   4.4647 -1.802032 6.217721 
1 1 1    0   -1   23 o   75.586   2.6697   74.797   5.2699   75.054   7.1463   74.489   7.8022   75.634   3.6180   75.206   3.9868 0.4273453 5.383722 
1 1 1    0   -1   24 o   93.791   4.0096  115.675   9.8210   0.0000   0.0000  115.675   9.8210  ?   ?    93.791   4.0096 0.000000 4.009593 
1 1 1    0   -1   25 o   73.330   2.7442   70.503   5.2552   76.331   7.2051   63.879   7.6816   76.185   3.6214   69.474   4.2543 6.710663 5.586914 
1 1 1    0   -1   26 o   76.729   2.7536   77.310   5.5177   77.452   7.3232   77.123   8.3918   76.635   3.6591   76.233   4.2318 0.4024200 5.594417 
1 1 1    0   -1   27 o   16.650   4.7945   3.7889   2.1978   2.9387   2.6788   5.5397   3.8441   15.525   5.3969   20.284   6.4506 -4.758442 8.410521 
1 1 1    0   -1   28 o   50.688   3.0414   34.059   4.0073   33.779   5.2980   34.434   6.1262   50.180   4.0781   50.448   4.7042 -0.2683334 6.225823 
1 1 1    0   -1   29 o   17.625   5.0744   4.3347   2.4621   4.3030   3.1187   4.3871   4.0114   17.850   5.8227   18.592   6.5931 -0.7417603 8.796194 
1 1 1    0   -1   30 o   86.492   3.9438  100.824   8.9081  100.824   8.9081   0.0000   0.0000   86.492   3.9438  ?   ?  0.000000 3.943838 
1 1 1    0   -1   31 o   85.516   4.2290   99.767   9.4444   0.0000   0.0000   99.767   9.4444  ?   ?    85.516   4.2290 0.000000 4.228954 
1 1 1    0   -1   32 o   20.352   5.5033   6.1166   2.9952   6.5635   4.2462   5.6741   4.2256   20.910   6.7929   19.753   6.7833 1.157085 9.599834 
1 1 1    0    0    2 o  112.593   2.0931  165.571   6.1547  160.179   8.5360  171.410   8.8823  110.731   2.9518  114.547   2.9693 -3.815674 4.186853 
1 1 1    0    0    3 f  126.966   2.2339  210.550   7.4072  214.523   10.598  206.755   10.357  128.142   3.1669  125.800   3.1525 2.341286 4.468504 
1 1 1    0    0    4 o  113.505   2.1594  168.267   6.4009  170.464   9.1029  166.118   9.0025  114.229   3.0515  112.764   3.0570 1.465683 4.319356 
1 1 1    0    0    5 o   77.762   1.9781   78.976   4.0171   80.688   5.7087   77.297   5.6537   78.592   2.7814   76.923   2.8144 1.669472 3.956875 
1 1 1    0    0    6 o  350.131   4.5429  1602.92   41.539  1594.01   58.354  1612.07   59.145  348.925   6.4039  350.888   6.4544 -1.963104 9.092236 
1 1 1    0    0    7 o  138.615   2.4321  251.020   8.8040  251.697   12.435  250.340   12.467  138.766   3.4313  138.391   3.4495 0.3753815 4.865466 
1 1 1    0    0    8 o  326.930   4.3197  1398.46   36.881  1416.66   52.862  1381.21   51.481  328.707   6.1581  324.587   6.0732 4.120239 8.649019 
1 1 1    0    0    9 o   50.720   3.0845   33.745   4.0662   0.0000   0.0000   33.745   4.0662  ?   ?    50.720   3.0845 0.000000 3.084479 
1 1 1    0    0   10 o  301.086   4.0592  1184.96   31.917  1177.57   44.679  1192.66   45.610  299.991   5.7030  301.899   5.7849 -1.907654 8.123413 
1 1 1    0    0   11 o  185.109   2.9205  447.611   14.118  458.564   20.180  437.110   19.759  187.322   4.1252  182.887   4.1371 4.434845 5.842301 
1 1 1    0    0   12 o  398.600   5.1501  2077.26   53.611  2065.74   75.143  2089.21   76.509  397.247   7.2433  399.484   7.3336 -2.237305 10.30762 
1 1 1    0    0   13 o  501.878   8.9640  3303.16  117.489  3303.16  117.489   0.0000   0.0000  501.878   8.9640  ?   ?  0.000000 8.964026 
1 1 1    0    0   14 f   64.821   2.4069   54.885   4.0744   51.329   5.4681   59.323   6.1091   62.585   3.3579   67.287   3.4886 -4.701588 4.842053 
1 1 1    0    0   15 o  122.206   2.5610  195.112   8.1734  189.445   11.139  201.723   12.031  120.388   3.5429  124.222   3.7085 -3.833893 5.128846 
1 1 1    0    0   16 o   17.351   4.4872   4.0880   2.0484   4.9698   2.5308   2.4130   3.4881   19.133   5.0069   16.058   6.0721 3.075186 7.870173 
1 1 1    0    0   18 o  181.965   3.0288  433.175   14.393  421.370   19.600  446.993   21.205  179.314   4.1855  184.651   4.3974 -5.336823 6.070822 
1 1 1    0    0   19 o  116.579   2.5985  177.747   7.9110  167.286   10.515  191.395   12.010  113.016   3.5626  120.860   3.8050 -7.843910 5.212445 
1 1 1    0    0   20 o   76.038   2.5195   75.628   5.0031   75.064   6.7131   76.332   7.5037   75.701   3.3957   76.310   3.7653 -0.6090088 5.070312 
1 1 1    0    0   21 o   87.353   2.5789   99.835   5.8830  100.960   8.0609   98.552   8.6056   87.769   3.5168   86.689   3.8012 1.079636 5.178506 
1 1 1    0    0   22 o  214.734   3.3993  604.378   19.063  595.152   26.258  614.659   27.719  212.714   4.7269  216.110   4.9115 -3.395309 6.816585 
1 1 1    0    0   23 o   61.754   2.7598   49.942   4.4508   53.372   6.0438   45.877   6.5790   63.668   3.6502   58.911   4.3062 4.756828 5.645068 
1 1 1    0    0   24 o   81.464   2.6876   86.941   5.7177   92.278   7.8755   80.993   8.3144   83.819   3.5978   78.357   4.0772 5.461288 5.437618 
1 1 1    0    0   25 o   96.882   2.7188  123.083   6.8788  122.999   9.2796  123.187   10.249   96.678   3.6754   96.670   4.0596 0.8430481E-02 5.476201 
1 1 1    0    0   26 o   59.038   2.8704   45.813   4.4255   44.226   5.8356   47.962   6.7892   57.720   3.8941   59.997   4.3629 -2.276562 5.848005 
1 1 1    0    0   27 o   17.880   4.9062   4.4171   2.3601   6.4035   2.9594   0.9464   3.9118   21.414   5.3165   14.826   6.1517 6.588559 8.130678 
1 1 1    0    0   28 o  103.075   2.8493  140.243   7.6699  145.164   10.696  135.034   11.004  104.364   3.9244  100.513   4.1923 3.850945 5.742502 
1 1 1    0    0   29 f   35.564   3.6686   17.068   3.3584   17.846   4.4154   16.000   5.1729   35.967   4.8222   33.487   6.1414 2.480404 7.808402 
1 1 1    0    0   30 o   58.874   3.0534   46.293   4.6786   47.283   6.3188   45.092   6.9607   58.964   4.1296   57.243   4.6976 1.721046 6.254704 
1 1 1    0    0   32 o   18.748   5.7851   5.1616   3.1156   9.8286   4.2882  -0.0565   4.5343   25.340   6.4603   14.288   6.2836 11.05221 9.012166 
1 1 1    0    1    1 o  129.666   3.1637  219.659   10.713   0.0000   0.0000  219.659   10.713  ?   ?   129.666   3.1637 0.000000 3.163683 
1 1 1    0    1    2 o  333.330   4.3265  1452.26   37.663  1395.81   50.884  1520.65   56.010  326.642   5.9651  340.901   6.2913 -14.25830 8.669659 
1 1 1    0    1    3 o  192.805   2.8560  485.608   14.380  464.765   19.540  510.233   21.240  188.584   3.9677  197.587   4.1162 -9.003067 5.717115 
1 1 1    0    1    4 o  171.796   2.6827  385.530   12.036  399.085   17.472  373.288   16.604  174.756   3.8284  169.016   3.7617 5.740219 5.367210 
1 1 1    0    1    5 o  165.200   2.6403  356.499   11.391  365.788   16.386  347.813   15.846  167.304   3.7504  163.143   3.7192 4.161453 5.281857 
1 1 1    0    1    6 o  294.468   3.9469  1133.51   30.352  1122.80   42.438  1144.71   43.428  292.916   5.5478  295.752   5.6227 -2.835480 7.898908 
1 1 1    0    1    7 o  208.484   3.0892  568.092   16.820  534.572   22.393  611.488   25.478  202.156   4.2415  216.186   4.5128 -14.02959 6.193259 
1 1 1    0    1    8 o  320.543   4.2577  1344.22   35.642  1331.01   49.749  1358.15   51.087  318.668   5.9780  321.879   6.0775 -3.211304 8.524783 
1 1 1    0    1    9 o  222.967   3.2587  649.731   18.975  650.456   26.765  648.999   26.905  222.992   4.5960  222.739   4.6253 0.2525787 6.520445 
1 1 1    0    1   10 o  128.839   2.4780  216.827   8.3375  234.532   12.203  201.328   11.418  133.973   3.4879  124.126   3.5223 9.846230 4.957028 
1 1 1    0    1   11 f  540.901   6.7724  3828.61   95.666  3849.82  135.904  3807.78  134.689  541.804   9.6049  538.846   9.5713 2.957642 13.55969 
1 1 1    0    1   12 o  431.194   5.5291  2431.46   62.262  2380.92   85.715  2487.91   90.590  426.388   7.6977  435.818   7.9594 -9.430603 11.07276 
1 1 1    0    1   14 o  184.283   4.3164  444.007   20.773   0.0000   0.0000  444.007   20.773  ?   ?   184.283   4.3164 0.000000 4.316374 
1 1 1    0    1   17 o  171.629   2.9602  385.219   13.268  374.836   18.127  397.201   19.473  169.181   4.1027  174.133   4.2820 -4.951553 5.930269 
1 1 1    0    1   18 o  171.653   2.9790  385.489   13.354  379.039   18.252  392.918   19.590  170.062   4.1097  173.112   4.3333 -3.049942 5.972152 
1 1 1    0    1   19 f  135.501   2.7345  240.188   9.6764  233.214   13.098  248.569   14.358  133.409   3.7595  137.700   3.9926 -4.291183 5.484004 
1 1 1    0    1   20 f   65.108   2.6138   55.459   4.4443   54.953   5.9091   56.118   6.7436   64.666   3.5122   65.293   3.9738 -0.6269150 5.303478 
1 1 1    0    1   21 o  201.469   4.7481  533.686   24.981   0.0000   0.0000  533.686   24.981  ?   ?   201.469   4.7481 0.000000 4.748062 
1 1 1    0    1   22 o  124.822   2.7629  203.974   9.0064  196.107   12.065  213.874   13.535  122.254   3.7790  127.624   4.0610 -5.369972 5.547309 
1 1 1    0    1   23 o  163.036   3.0191  348.366   12.854  357.280   18.070  339.234   18.289  164.825   4.1981  160.563   4.3617 4.261856 6.053800 
1 1 1    0    1   24 o  110.103   3.7516  159.377   10.787  159.377   10.787   0.0000   0.0000  110.103   3.7516  ?   ?  0.000000 3.751631 
1 1 1    0    1   25 o   97.526   2.7847  124.799   7.0923  126.663   9.5797  122.539   10.551   98.060   3.7408   96.343   4.1934 1.717346 5.619426 
1 1 1    0    1   26 f   32.283   3.5672   13.924   2.9572   11.763   3.7009   17.739   4.9186   29.305   5.0161   36.032   5.3928 -6.726841 7.365001 
1 1 1    0    1   27 o   63.173   2.8647   52.597   4.7261   47.725   6.1170   59.813   7.4441   59.808   3.9384   66.858   4.2861 -7.049316 5.820753 
1 1 1    0    1   28 o   88.863   2.8617  104.331   6.6412  110.349   9.2212   97.846   9.5727   90.944   3.8825   85.327   4.3099 5.617249 5.800779 
1 1 1    0    1   29 o   48.207   3.2432   31.072   4.0592   31.220   5.4474   30.888   6.0868   47.855   4.4084   47.316   5.0017 0.5383339 6.667161 
1 1 1    0    1   30 o   57.948   3.1568   44.968   4.7593   55.272   6.7740   34.922   6.6881   63.739   4.0911   49.977   5.2005 13.76155 6.616842 
1 1 1    0    1   32 f   24.762   6.7889   9.5431   4.5213   12.168   5.6413   4.8290   7.5604   27.493   7.6021   20.612   8.5524 6.880619 11.44276 
1 1 1    0    2    0 o  151.985   3.4616  301.814   13.740   0.0000   0.0000  301.814   13.740  ?   ?   151.985   3.4616 0.000000 3.461609 
1 1 1    0    2    1 f  233.589   3.2525  712.876   19.841  713.318   28.080  712.436   28.038  233.596   4.6029  233.452   4.5990 0.1441803 6.506734 
1 1 1    0    2    2 o   57.545   1.8679   43.248   2.8071   43.522   3.9659   42.972   3.9737   57.722   2.6309   57.356   2.6529 0.3656769 3.736246 
1 1 1    0    2    3 o  174.681   2.7102  398.587   12.364  383.801   16.939  415.445   18.087  171.378   3.7848  178.300   3.8843 -6.921341 5.423309 
1 1 1    0    2    4 o  117.553   2.2602  180.492   6.9386  188.988   10.042  172.730   9.5984  120.271   3.1971  114.982   3.1965 5.289734 4.520972 
1 1 1    0    2    5 o  198.515   2.9691  514.871   15.393  524.116   22.087  506.140   21.464  200.230   4.2239  196.769   4.1769 3.461105 5.940309 
1 1 1    0    2    6 o  137.350   2.4664  246.457   8.8468  231.383   11.984  264.508   13.114  133.050   3.4491  142.253   3.5301 -9.202240 4.935399 
1 1 1    0    2    7 o  182.417   2.8611  434.884   13.630  427.980   19.015  442.180   19.548  180.886   4.0252  183.859   4.0712 -2.972809 5.725099 
1 1 1    0    2    8 o   76.060   2.1888   75.576   4.3477   72.723   6.0111   78.706   6.2958   74.593   3.0858   77.600   3.1066 -3.007080 4.378718 
1 1 1    0    2    9 o  274.351   3.7967  983.848   27.203  992.933   38.708  974.982   38.237  275.472   5.3806  272.972   5.3638 2.499786 7.597451 
1 1 1    0    2   10 f  295.041   4.0273  1137.61   31.031  1142.15   43.910  1133.08   43.858  295.505   5.6899  294.329   5.7059 1.176422 8.058066 
1 1 1    0    2   11 o  344.596   4.5682  1552.09   41.110  1548.31   57.813  1555.95   58.469  344.009   6.4352  344.851   6.4923 -0.8412170 9.141252 
1 1 1    0    2   12 o  107.974   2.4897  152.279   7.0202  162.263   10.016  142.639   9.8423  111.441   3.4416  104.481   3.6071 6.959129 4.985618 
1 1 1    0    2   15 o  128.722   2.6697  216.518   8.9746  212.010   12.292  221.665   13.134  127.331   3.6965  130.189   3.8630 -2.858635 5.346664 
1 1 1    0    2   16 o  193.800   4.4980  491.862   22.765   0.0000   0.0000  491.862   22.765  ?   ?   193.800   4.4980 0.000000 4.497978 
1 1 1    0    2   17 o  139.610   2.7490  254.874   10.023  243.808   13.463  268.633   15.012  136.458   3.7778  143.211   4.0138 -6.753815 5.512051 
1 1 1    0    2   18 o   74.872   2.5539   73.310   4.9936   71.998   6.6773   74.974   7.5219   74.153   3.4481   75.550   3.8249 -1.396889 5.149651 
1 1 1    0    2   19 o  173.782   3.0378  395.297   13.786  385.669   18.801  406.495   20.277  171.464   4.1987  175.990   4.4118 -4.526398 6.090348 
1 1 1    0    2   20 o  138.965   2.8062  252.744   10.184  262.610   14.396  242.860   14.409  141.500   3.8958  136.050   4.0554 5.450073 5.623492 
1 1 1    0    2   21 o  148.607   2.8858  289.136   11.200  286.362   15.249  292.385   16.502  147.720   3.9529  149.210   4.2349 -1.490402 5.793101 
1 1 1    0    2   22 o  150.341   2.9349  296.051   11.523  305.721   16.172  286.078   16.423  152.560   4.0590  147.533   4.2627 5.027405 5.886082 
1 1 1    0    2   23 o  182.633   3.2055  437.491   15.289  441.147   21.334  433.630   21.922  183.011   4.4637  181.387   4.6278 1.624359 6.429691 
1 1 1    0    2   24 o  105.401   2.7951  145.666   7.6938  147.897   10.386  142.953   11.454  106.030   3.7507  104.142   4.2113 1.888100 5.639465 
1 1 1    0    2   25 o   76.242   2.8004   76.319   5.5758   80.124   7.5030   71.627   8.3330   77.963   3.6851   73.450   4.3638 4.513062 5.711659 
1 1 1    0    2   26 o  102.978   2.8235  139.544   7.5932  142.507   10.326  136.056   11.205  103.738   3.8115  101.195   4.2397 2.542542 5.701146 
1 1 1    0    2   27 o   45.540   3.1636   27.539   3.7391   27.351   4.8222   27.821   5.9213   45.119   4.1386   45.184   5.1078 -0.6461716E-01 6.574010 
1 1 1    0    2   28 o   19.577   5.2085   5.4045   2.7094   2.8385   3.3680   10.111   4.5614   16.019   5.9855   26.422   6.6233 -10.40225 8.927189 
1 1 1    0    2   31 o   38.465   3.9655   20.422   3.9262   23.744   5.5456   17.084   5.5595   40.653   5.3538   33.634   6.5650 7.018585 8.471266 
1 1 1    0    2   32 o   25.565   5.5350   9.7120   3.5883   17.832   5.2136   2.4032   4.9462   34.560   5.9938   16.665   6.9164 17.89481 9.152191 
1 1 1    0    3    0 o  199.522   2.9319  520.047   15.277  538.027   22.323  504.208   20.952  202.892   4.2130  196.417   4.0846 6.474625 5.867986 
1 1 1    0    3    1 o  267.459   3.6333  934.726   25.378  912.282   35.020  959.545   36.827  264.140   5.0768  270.887   5.2058 -6.746277 7.271462 
1 1 1    0    3    2 o  344.684   4.4801  1552.99   40.328  1507.04   55.097  1606.02   59.186  339.378   6.2166  350.316   6.4695 -10.93881 8.972142 
1 1 1    0    3    3 o  359.451   4.6592  1689.17   43.736  1662.17   60.698  1718.33   63.075  356.359   6.5222  362.309   6.6663 -5.950226 9.326261 
1 1 1    0    3    4 o  293.727   3.9451  1127.69   30.262  1105.22   41.851  1152.30   43.811  290.648   5.5137  296.759   5.6531 -6.111176 7.896698 
1 1 1    0    3    5 o  193.493   2.9455  489.213   14.884  472.743   20.405  507.942   21.759  190.145   4.1092  197.089   4.2275 -6.943848 5.895517 
1 1 1    0    3    6 o   76.527   2.1570   76.507   4.3108   79.374   6.1402   73.722   6.0533   77.929   3.0171   75.102   3.0864 2.827209 4.316082 
1 1 1    0    3    7 o  303.309   4.0956  1203.38   32.441  1215.47   46.304  1191.72   45.464  304.555   5.8218  301.573   5.7727 2.981964 8.198665 
1 1 1    0    3    8 o   53.145   2.2646   36.896   3.1431   33.907   4.3067   40.303   4.5975   50.831   3.2615   55.441   3.1888 -4.610180 4.561327 
1 1 1    0    3    9 o  189.481   4.2288  469.302   20.925  469.302   20.925   0.0000   0.0000  189.481   4.2288  ?   ?  0.000000 4.228758 
1 1 1    0    3   10 o  271.453   3.8020  962.839   26.953  965.813   38.084  959.856   38.149  271.778   5.3658  270.937   5.3916 0.8413391 7.606707 
1 1 1    0    3   11 o  335.974   9.0973  1480.00   79.821  1480.00   79.821   0.0000   0.0000  335.974   9.0973  ?   ?  0.000000 9.097335 
1 1 1    0    3   13 o  364.042   4.8202  1733.19   45.826  1735.89   64.666  1730.46   64.951  364.045   6.8019  363.469   6.8427 0.5765076 9.648190 
1 1 1    0    3   14 o  236.150   4.1265  729.276   25.448  694.642   29.075  842.710   52.619  230.411   4.8319  253.338   7.9533 -22.92778 9.306013 
1 1 1    0    3   15 o   77.490   2.5898   78.472   5.2410   83.042   7.2443   73.453   7.5916   79.688   3.4810   74.831   3.8982 4.856812 5.226242 
1 1 1    0    3   16 o   59.380   4.0856   46.385   6.2970   0.0000   0.0000   46.385   6.2970  ?   ?    59.380   4.0856 0.000000 4.085588 
1 1 1    0    3   17 o   95.122   2.6025  118.318   6.4650  125.019   8.9786  111.103   9.3166   97.720   3.5183   92.095   3.8737 5.624878 5.232974 
1 1 1    0    3   18 o  107.493   3.8568  151.430   10.827   0.0000   0.0000  151.430   10.827  ?   ?   107.493   3.8568 0.000000 3.856846 
1 1 1    0    3   19 o  114.781   2.6785  172.376   8.0289  176.405   11.146  168.030   11.575  116.011   3.6790  113.195   3.9157 2.815987 5.372859 
1 1 1    0    3   20 o  118.585   2.7230  184.041   8.4328  179.221   11.369  189.938   12.574  116.906   3.7237  120.311   4.0019 -3.405052 5.466363 
1 1 1    0    3   21 o  139.977   2.8524  256.547   10.427  263.821   14.601  248.976   14.896  141.771   3.9436  137.688   4.1428 4.083633 5.719671 
1 1 1    0    3   22 o   86.844   2.7450   98.770   6.2256   99.552   8.3428   97.787   9.3519   87.087   3.6683   86.248   4.1520 0.8389664 5.540365 
1 1 1    0    3   23 o   93.993   2.7744  115.773   6.8101  121.411   9.3974  109.538   9.8827   96.114   3.7439   91.226   4.1482 4.887604 5.587914 
1 1 1    0    3   24 o   17.690   5.2369   4.2144   2.5901   4.8341   3.2559   3.1463   4.2745   19.072   5.9188   17.797   6.7237 1.275236 8.957689 
1 1 1    0    3   25 o   93.785   2.8037  115.578   6.8668  117.729   9.2905  112.989   10.195   94.415   3.7679   92.360   4.2266 2.054619 5.662301 
1 1 1    0    3   26 o   61.378   2.9145   49.640   4.6716   45.836   6.0008   55.493   7.4431   58.635   3.9417   64.365   4.4555 -5.729481 5.948809 
1 1 1    0    3   27 o   37.919   10.873   22.530   11.324   0.0000   0.0000   22.530   11.324  ?   ?    37.919   10.873 0.000000 10.87273 
1 1 1    0    3   29 o   24.936   4.5630   8.7231   2.8620   7.7803   3.5538   10.463   4.8279   23.113   5.8751   26.456   6.9118 -3.342949 9.071321 
1 1 1    0    3   30 o   42.848   3.7196   25.024   4.1208   27.656   5.8106   22.361   5.8450   44.263   5.1214   39.296   5.8760 4.967186 7.794628 
1 1 1    0    3   31 o   20.789   5.7143   6.4604   3.1984   7.8641   4.5341   5.0700   4.5124   22.511   6.9843   19.051   6.9619 3.459892 9.861480 
1 1 1    0    4    0 o  145.364   2.4720  276.008   9.3844  281.280   13.499  271.077   13.055  146.721   3.5231  144.036   3.4707 2.684219 4.945470 
1 1 1    0    4    1 o  323.584   4.2569  1368.62   35.972  1376.69   51.265  1360.81   50.490  324.365   6.0519  322.495   5.9950 1.869781 8.518480 
1 1 1    0    4    2 o  190.189   2.8916  472.561   14.362  481.503   20.670  464.214   19.970  191.929   4.1238  188.455   4.0577 3.474274 5.785359 
1 1 1    0    4    3 o  345.497   4.5191  1560.88   40.775  1555.34   57.413  1566.53   57.918  344.640   6.3790  345.871   6.4122 -1.231720 9.044734 
1 1 1    0    4    4 f  238.669   3.3973  744.527   21.175  728.316   29.291  762.272   30.647  235.945   4.7537  241.372   4.8619 -5.427017 6.799675 
1 1 1    0    4    5 o   68.169   2.1703   60.709   3.8636   58.903   5.3873   62.622   5.5441   67.131   3.0729   69.218   3.0670 -2.086594 4.341606 
1 1 1    0    4    6 o  195.255   3.0160  498.300   15.379  481.590   21.091  517.272   22.473  191.865   4.2093  198.835   4.3279 -6.970154 6.037295 
1 1 1    0    4    7 o  204.068   3.1174  544.240   16.614  547.920   23.620  540.637   23.372  204.668   4.4192  203.305   4.4021 1.363388 6.237585 
1 1 1    0    4    8 o  218.450   4.6404  623.968   26.473   0.0000   0.0000  623.968   26.473  ?   ?   218.450   4.6404 0.000000 4.640444 
1 1 1    0    4    9 o  128.180   3.0706  214.638   10.279  211.050   18.260  216.302   12.436  127.037   5.5041  128.662   3.7012 -1.624527 6.632778 
1 1 1    0    4   11 o  228.702   3.4173  683.404   20.410  666.923   28.087  701.844   29.709  225.860   4.7619  231.689   4.9101 -5.828751 6.839922 
1 1 1    0    4   12 o  452.253   5.7976  2676.33   68.474  2618.44   94.149  2741.34   99.768  446.896   8.0671  457.195   8.3559 -10.29959 11.61460 
1 1 1    0    4   13 o  423.140   5.4841  2343.43   60.601  2278.85   82.663  2418.46   89.105  416.821   7.5940  429.308   7.9477 -12.48676 10.99247 
1 1 1    0    4   14 o   43.307   2.9416   24.625   3.3071   23.032   4.2824   26.979   5.2057   41.775   3.9731   45.187   4.4700 -3.411636 5.980518 
1 1 1    0    4   15 o  261.620   5.4193  897.582   37.026   0.0000   0.0000  897.582   37.026  ?   ?   261.620   5.4193 0.000000 5.419277 
1 1 1    0    4   16 o  137.648   2.7818  247.775   9.9997  244.473   13.751  251.479   14.568  136.635   3.8536  138.561   4.0259 -1.925827 5.573000 
1 1 1    0    4   17 f  121.521   2.6892  193.154   8.5342  187.057   11.559  200.460   12.653  119.496   3.7040  123.679   3.9176 -4.183258 5.391387 
1 1 1    0    4   18 o   68.347   2.6677   61.111   4.7616   58.291   6.3064   64.850   7.2622   66.599   3.6397   70.216   3.9768 -3.616341 5.390931 
1 1 1    0    4   19 o  111.145   2.6948  161.652   7.8219  162.390   10.695  160.802   11.469  111.296   3.6798  110.715   3.9666 0.5813065 5.410602 
1 1 1    0    4   20 o  126.673   2.8126  210.060   9.3042  206.282   12.637  214.534   13.750  125.387   3.8590  127.828   4.1190 -2.440903 5.644305 
1 1 1    0    4   21 o   25.847   4.2640   9.0080   2.7778   6.6306   3.5041   13.028   4.5567   22.027   5.9509   30.902   5.8609 -8.875008 8.352409 
1 1 1    0    4   22 o   42.752   3.3134   24.121   3.6705   22.333   4.6480   27.084   5.9827   40.952   4.4159   44.995   5.1864 -4.042751 6.811702 
1 1 1    0    4   23 o   98.102   2.8212  126.188   7.2279  122.064   9.6143  131.548   10.961   96.320   3.8222   99.914   4.2008 -3.593651 5.679417 
1 1 1    0    4   24 o   51.873   3.1131   35.488   4.1977   39.332   5.6263   30.663   6.3042   54.454   3.9841   47.779   5.1329 6.674385 6.497622 
1 1 1    0    4   25 o   28.573   4.2749   11.069   3.0919   14.051   3.9986   6.6362   4.8758   32.093   4.9285   22.275   7.2812 9.818422 8.792356 
1 1 1    0    4   27 o   47.394   3.3084   29.956   4.0692   28.527   5.2012   32.211   6.5334   45.879   4.3948   48.413   5.2517 -2.534241 6.847942 
1 1 1    0    4   28 o   70.457   3.0447   66.004   5.6022   67.283   7.4876   64.379   8.4438   70.528   4.0827   68.571   4.7444 1.956909 6.259234 
1 1 1    0    4   29 o   48.454   3.4528   31.677   4.3405   31.358   5.6946   32.119   6.7054   47.602   4.6398   47.662   5.4873 -0.5945969E-01 7.185944 
1 1 1    0    4   30 o   13.860   5.5294   1.7409   3.0152   4.1145   3.9756  -1.4734   4.6264   17.727   6.5260   13.496   6.1099 4.231136 8.939820 
1 1 1    0    5    0 o  173.858   2.7596  394.894   12.530  414.369   18.466  378.277   17.057  178.043   3.9714  170.118   3.8394 7.924454 5.523867 
1 1 1    0    5    1 o  169.059   2.7190  373.406   12.005  377.675   17.162  369.317   16.797  169.976   3.8663  168.086   3.8266 1.889526 5.439814 
1 1 1    0    5    2 o   36.771   2.1998   17.726   2.1028   16.690   2.9503   18.795   2.9978   35.592   3.2086   37.801   3.0631 -2.209152 4.435936 
1 1 1    0    5    3 o  132.070   3.4896  228.033   12.036   0.0000   0.0000  228.033   12.036  ?   ?   132.070   3.4896 0.000000 3.489561 
1 1 1    0    5    4 o   68.886   2.1818   61.994   3.9250   63.962   5.6139   60.112   5.4899   69.953   3.0730   67.814   3.0999 2.138931 4.364957 
1 1 1    0    5    5 o  238.592   3.4389  744.253   21.428  724.078   29.464  766.902   31.218  235.197   4.7970  242.035   4.9390 -6.837463 6.885079 
1 1 1    0    5    6 o  156.356   2.7079  319.426   11.057  323.855   15.762  315.134   15.515  157.387   3.8350  155.253   3.8266 2.133270 5.417530 
1 1 1    0    5    9 o  129.840   2.6198  220.206   8.8831  223.613   12.567  216.805   12.558  130.820   3.6784  128.811   3.7332 2.008133 5.240966 
1 1 1    0    5   10 o  148.688   2.7667  288.799   10.743  288.485   15.037  289.127   15.355  148.578   3.8752  148.741   3.9531 -0.1628418 5.535710 
1 1 1    0    5   11 o  247.441   3.6217  800.111   23.403  784.270   32.379  817.441   33.866  244.886   5.0630  250.002   5.1871 -5.115585 7.248419 
1 1 1    0    5   12 o  384.243   5.0619  1931.49   50.794  1924.01   71.439  1939.13   72.234  383.144   7.1397  384.636   7.1911 -1.492065 10.13350 
1 1 1    0    5   13 o  236.015   3.5520  728.247   21.893  701.833   29.709  759.638   32.387  231.565   4.9128  240.884   5.1484 -9.319626 7.116238 
1 1 1    0    5   14 o   76.391   2.6293   76.269   5.2454   70.020   6.9761   84.398   7.9565   73.163   3.6511   80.319   3.7933 -7.155457 5.264932 
1 1 1    0    5   15 o  106.035   3.6338  147.158   10.062  147.158   10.062   0.0000   0.0000  106.035   3.6338  ?   ?  0.000000 3.633760 
1 1 1    0    5   16 o  121.821   2.7294  194.102   8.6831  196.638   12.093  191.403   12.475  122.521   3.7796  120.861   3.9524 1.660095 5.468707 
1 1 1    0    5   17 o  138.917   2.8216  252.497   10.236  262.588   14.591  242.718   14.364  141.529   3.9478  136.056   4.0426 5.473221 5.650507 
1 1 1    0    5   18 o  120.466   3.9912  190.367   12.556   0.0000   0.0000  190.367   12.556  ?   ?   120.466   3.9912 0.000000 3.991205 
1 1 1    0    5   19 o  102.634   2.7299  137.871   7.3171  133.078   9.8743  143.708   10.897  100.729   3.7537  104.645   3.9874 -3.915901 5.476261 
1 1 1    0    5   20 o   59.270   2.8541   46.000   4.4178   38.291   5.6416   58.222   7.1034   53.851   4.0410   66.455   4.1132 -12.60410 5.766103 
1 1 1    0    5   21 o   84.544   2.8157   93.628   6.2167   95.165   8.4110   91.777   9.2295   85.127   3.7834   83.430   4.2501 1.697372 5.690159 
1 1 1    0    5   22 f   60.004   2.9986   47.215   4.6989   47.216   6.1558   47.213   7.2737   59.782   3.9655   59.638   4.7085 0.1432190 6.155902 
1 1 1    0    5   23 o   82.778   2.9084   89.920   6.2874   88.817   8.3617   91.356   9.5374   82.106   3.8996   83.055   4.4129 -0.9491653 5.889052 
1 1 1    0    5   25 o   54.805   3.1208   39.753   4.4481   35.637   5.6739   46.316   7.1651   51.581   4.2499   58.687   4.7148 -7.106480 6.347546 
1 1 1    0    5   26 o   23.670   4.6463   7.7710   2.7696   7.9497   3.3751   7.4026   4.8458   23.735   5.5451   22.981   7.2353 0.7540169 9.115774 
1 1 1    0    5   27 o   63.032   3.0573   52.737   5.0327   54.732   6.6485   50.061   7.7016   63.723   4.0156   60.461   4.9203 3.262016 6.350976 
1 1 1    0    5   28 o   58.446   3.2166   45.748   4.8908   42.631   6.4166   50.069   7.5552   55.786   4.4411   60.222   4.8449 -4.435600 6.572449 
1 1 1    0    5   29 o   33.270   4.0413   15.272   3.4392   15.510   4.6562   14.985   5.1019   32.745   5.6490   31.773   6.3705 0.9723282 8.514343 
1 1 1    0    5   31 o   19.902   6.0644   6.0079   3.4366   4.9104   4.8060   7.1563   4.9161   18.856   7.1282   21.410   7.3173 -2.553665 10.21536 
1 1 1    0    6    0 f  128.151   3.4704  214.704   11.614  214.704   11.614   0.0000   0.0000  128.151   3.4704  ?   ?  0.000000 3.470400 
1 1 1    0    6    1 o  241.936   3.9968  765.596   25.252  733.706   42.591  782.884   31.359  236.449   6.8975  244.548   4.9102 -8.097977 8.466706 
1 1 1    0    6    2 o   34.027   2.4398   15.207   2.1537   13.481   3.0414   16.942   3.0501   31.891   3.7219   35.848   3.2948 -3.957661 4.970793 
1 1 1    0    6    4 o  115.832   3.4357  175.393   10.393   0.0000   0.0000  175.393   10.393  ?   ?   115.832   3.4357 0.000000 3.435739 
1 1 1    0    6    7 o  244.021   3.5526  778.034   22.640  750.165   30.825  810.675   33.360  239.540   4.9275  249.001   5.1301 -9.460770 7.113229 
1 1 1    0    6    9 o  303.921   4.1832  1207.24   33.202  1225.01   47.605  1190.41   46.330  306.002   5.9571  301.658   5.8810 4.344513 8.370972 
1 1 1    0    6   10 o  465.707   5.9669  2838.04   72.570  2753.71   98.961  2936.15  106.740  458.287   8.2686  473.136   8.6386 -14.84924 11.95812 
1 1 1    0    6   11 o  278.259   3.9716  1012.17   28.861  968.540   38.999  1065.00   42.911  272.055   5.4892  285.250   5.7603 -13.19498 7.956900 
1 1 1    0    6   12 o  150.934   2.8930  297.698   11.403  286.181   15.627  310.817   16.678  147.931   4.0451  154.161   4.1427 -6.230331 5.789992 
1 1 1    0    6   13 o  263.094   3.8386  905.507   26.374  894.048   36.823  917.578   37.793  261.186   5.3985  264.588   5.4695 -3.401917 7.685022 
1 1 1    0    6   14 o  128.497   2.7774  215.878   9.3203  212.335   12.960  219.675   13.414  127.359   3.8964  129.536   3.9653 -2.176743 5.559258 
1 1 1    0    6   15 o  113.009   2.7094  167.019   7.9962  175.527   11.254  158.347   11.363  115.771   3.7224  109.938   3.9578 5.832710 5.433267 
1 1 1    0    6   16 o   18.070   4.8646   4.4335   2.3465   5.6467   3.2068   3.0354   3.4425   20.439   5.7605   16.757   6.0873 3.682198 8.380823 
1 1 1    0    6   17 o  154.760   2.9836  313.517   12.058  334.445   17.558  294.834   16.589  159.644   4.2114  149.888   4.2380 9.756561 5.974679 
1 1 1    0    6   18 o   19.225   4.7985   5.0512   2.4016   2.9813   3.0999   8.1587   3.7982   16.242   5.7920   24.382   6.0046 -8.140320 8.342835 
1 1 1    0    6   19 o  277.855   4.0696  1013.74   29.530  1028.30   42.108  999.644   41.425  279.055   5.7780  275.145   5.7651 3.909515 8.162209 
1 1 1    0    6   20 o   69.653   2.8540   63.545   5.1915   61.964   6.8042   65.748   8.0310   68.594   3.8134   70.571   4.3793 -1.976601 5.806881 
1 1 1    0    6   21 o   20.572   5.1442   5.8100   2.7564   6.8748   3.6101   4.3215   4.2685   22.384   6.0371   19.225   6.8029 3.159010 9.095397 
1 1 1    0    6   23 o   94.328   2.9141  116.872   7.1787  118.584   9.6846  114.785   10.695   94.793   3.9121   93.133   4.3973 1.660133 5.885617 
1 1 1    0    6   24 o   60.452   3.0816   48.281   4.8489   48.267   6.3325   48.303   7.5388   60.190   4.0523   59.954   4.8567 0.2358665 6.325180 
1 1 1    0    6   25 f   96.894   2.9549  123.914   7.4771  127.677   9.9919  119.126   11.272   97.964   3.9056   94.301   4.5770 3.662766 6.016847 
1 1 1    0    6   26 o   74.707   2.9773   73.886   5.8086   73.600   7.6661   74.270   8.9009   74.068   3.9778   74.060   4.6252 0.7713318E-02 6.100445 
1 1 1    0    6   27 o   34.513   4.0932   16.277   3.6174   14.519   4.5960   19.139   5.8640   31.913   5.7251   36.400   6.4026 -4.487133 8.588914 
1 1 1    0    6   28 o   75.601   4.6732   78.889   9.1813   0.0000   0.0000   78.889   9.1813  ?   ?    75.601   4.6732 0.000000 4.673209 
1 1 1    0    6   30 o   56.515   3.5649   43.742   5.2345   57.361   7.7205   32.156   7.1212   63.713   4.6726   46.490   6.0058 17.22315 7.609436 
1 1 1    0    7    0 o   98.166   2.3135  125.903   5.9310  117.003   8.2255  135.543   8.5600   94.604   3.3293  101.828   3.2189 -7.223946 4.630967 
1 1 1    0    7    1 o   97.938   2.3443  125.315   5.9959  128.901   8.7105  122.085   8.2660   99.300   3.3589   96.642   3.2752 2.658119 4.691390 
1 1 1    0    7    2 o   64.727   2.2635   54.731   3.8262   53.020   5.4219   56.429   5.4001   63.606   3.2752   65.708   3.1469 -2.102394 4.542055 
1 1 1    0    7    4 o  347.380   4.6202  1577.88   41.914  1582.64   59.383  1573.16   59.169  347.663   6.5405  346.620   6.5365 1.042969 9.246800 
1 1 1    0    7    5 o  309.465   4.2259  1251.73   34.153  1257.22   48.543  1246.34   48.058  309.991   5.9963  308.650   5.9622 1.341034 8.456016 
1 1 1    0    7    6 o  159.501   2.8406  332.326   11.832  343.756   17.156  321.957   16.340  162.187   4.0505  156.962   3.9863 5.224716 5.683005 
1 1 1    0    7    7 o  424.031   5.4819  2351.38   60.704  2328.46   84.882  2375.36   86.849  421.646   7.7086  425.854   7.8093 -4.208496 10.97301 
1 1 1    0    7    8 f  167.580   4.1839  367.050   18.310   0.0000   0.0000  367.050   18.310  ?   ?   167.580   4.1839 0.000000 4.183905 
1 1 1    0    7   10 o  156.253   4.0437  319.180   16.501  319.180   16.501   0.0000   0.0000  156.253   4.0437  ?   ?  0.000000 4.043677 
1 1 1    0    7   11 o  175.382   3.0692  401.989   14.057  423.341   20.561  383.250   19.262  179.899   4.3764  171.173   4.3090 8.725632 6.141742 
1 1 1    0    7   12 o   36.893   3.2450   17.933   3.0946   18.066   4.2700   17.787   4.4913   36.874   4.5295   36.541   4.8245 0.3329620 6.617562 
1 1 1    0    7   13 o  154.305   2.9124  311.332   11.736  314.384   16.633  308.305   16.562  154.954   4.1103  153.447   4.1329 1.507797 5.828828 
1 1 1    0    7   14 o   52.077   2.8832   35.582   3.9060   34.119   5.2530   37.390   5.8414   50.879   3.9853   53.246   4.2359 -2.366871 5.815938 
1 1 1    0    7   15 o   57.624   2.8393   43.445   4.2728   43.513   5.8745   43.368   6.2260   57.484   3.9369   57.356   4.1855 0.1276588 5.746132 
1 1 1    0    7   16 o  124.961   4.0526  204.815   13.225   0.0000   0.0000  204.815   13.225  ?   ?   124.961   4.0526 0.000000 4.052559 
1 1 1    0    7   17 o   24.517   4.2832   8.1199   2.6426   4.8148   3.4182   13.030   4.1661   19.234   6.0792   31.026   5.3340 -11.79216 8.087556 
1 1 1    0    7   18 o   54.182   3.0066   38.567   4.2375   39.291   5.6528   37.637   6.4026   54.566   3.9946   53.298   4.6464 1.267822 6.127474 
1 1 1    0    7   19 o  225.913   3.5938  669.580   21.203  657.150   29.101  683.644   30.955  223.318   4.9899  227.684   5.2060 -4.365982 7.211241 
1 1 1    0    7   21 o  132.089   2.9886  228.853   10.309  219.622   13.812  240.465   15.492  129.142   4.0953  135.046   4.3926 -5.903519 6.005546 
1 1 1    0    7   22 o  142.990   3.0598  268.568   11.426  264.127   15.506  273.845   16.901  141.434   4.1982  143.894   4.4976 -2.460556 6.152472 
1 1 1    0    7   23 o   29.082   4.4759   11.482   3.2904   16.454   4.3701   4.9738   4.9999   34.806   4.9469   20.450   7.3492 14.35631 8.859035 
1 1 1    0    7   24 o   24.566   4.4643   8.2929   2.7586   6.3765   3.3028   12.714   5.0164   21.334   5.7831   29.936   6.5947 -8.601610 8.771230 
1 1 1    0    7   25 o   39.785   3.6146   21.219   3.7146   25.005   4.8364   15.772   5.8005   42.972   4.3705   33.100   6.9324 9.871655 8.195115 
1 1 1    0    7   26 o   78.337   3.0305   81.502   6.1998   78.819   8.1572   85.171   9.5400   76.405   4.1032   79.073   4.6401 -2.668800 6.194104 
1 1 1    0    7   27 o   17.353   5.5395   4.1921   2.8328   7.9826   3.6648  -1.4343   4.4649   23.346   5.9834   13.450   6.0534 9.896671 8.511453 
1 1 1    0    7   28 o   65.696   4.8499   60.309   8.2621   0.0000   0.0000   60.309   8.2621  ?   ?    65.696   4.8499 0.000000 4.849921 
1 1 1    0    7   29 o   17.118   5.8829   4.1299   3.1786   9.8528   5.0271   0.3178   4.1029   24.848   7.2790   13.908   6.0497 10.94033 9.464809 
1 1 1    0    7   30 o   15.754   5.9580   3.1163   3.3585   4.5840   4.7371   1.6329   4.7624   18.407   7.0483   15.686   6.6647 2.721152 9.700348 
1 1 1    0    8    2 o  190.344   3.0806  473.358   15.313  468.242   21.716  478.417   21.597  189.258   4.3938  191.307   4.3228 -2.048889 6.163792 
1 1 1    0    8    3 f  255.700   3.6687  854.356   24.498  847.727   34.377  861.195   34.920  254.616   5.1700  256.628   5.2105 -2.011749 7.340187 
1 1 1    0    8    4 o  367.508   4.8536  1765.67   46.583  1772.50   66.159  1758.95   65.601  367.998   6.8842  366.594   6.8522 1.404694 9.713118 
1 1 1    0    8    5 o  238.819   3.5594  745.212   22.200  778.564   32.629  716.469   30.291  244.022   5.1201  234.098   4.9547 9.923431 7.124973 
1 1 1    0    8    6 o   55.784   2.7689   40.650   4.0338   45.034   5.8947   36.789   5.5319   58.576   3.8754   52.903   4.0345 5.672428 5.594249 
1 1 1    0    8    7 o  346.554   4.6762  1570.21   42.321  1517.18   57.629  1632.29   62.352  340.453   6.4817  353.095   6.7619 -12.64148 9.366686 
1 1 1    0    8    8 o  102.685   2.6450  137.744   7.0928  138.069   9.9854  137.414   10.077  102.783   3.7201  102.537   3.7631 0.2454147 5.291465 
1 1 1    0    8    9 o  282.006   5.7015  1041.03   41.989   0.0000   0.0000  1041.03   41.989  ?   ?   282.006   5.7015 0.000000 5.701478 
1 1 1    0    8   10 f   58.915   2.7479   45.356   4.2279   43.210   5.7882   47.810   6.1904   57.352   3.8875   60.335   3.9505 -2.983452 5.542529 
1 1 1    0    8   11 o  108.571   2.6612  154.058   7.5453  149.488   10.478  158.982   10.875  106.901   3.7531  110.242   3.7773 -3.341148 5.324839 
1 1 1    0    8   12 o  247.008   3.7010  798.474   23.874  812.170   34.276  785.568   33.273  248.829   5.2746  244.735   5.2060 4.094742 7.411065 
1 1 1    0    8   13 o  100.895   2.6928  133.125   7.0953  123.285   9.6194  144.866   10.508   97.023   3.7965  105.170   3.8259 -8.147346 5.389851 
1 1 1    0    8   14 o  161.971   3.0146  343.331   12.751  339.390   17.710  347.573   18.375  160.866   4.2156  162.776   4.3225 -1.909576 6.037863 
1 1 1    0    8   15 o  112.116   2.7797  164.482   8.1388  160.987   11.251  168.318   11.788  110.807   3.8880  113.290   3.9843 -2.483276 5.566949 
1 1 1    0    8   16 o  165.775   4.3648  360.944   18.896  360.944   18.896   0.0000   0.0000  165.775   4.3648  ?   ?  0.000000 4.364840 
1 1 1    0    8   17 o   70.974   2.8073   65.949   5.2033   70.749   7.2089   60.728   7.5180   73.338   3.7768   67.859   4.2640 5.479012 5.696143 
1 1 1    0    8   19 o  162.202   3.1358  344.954   13.283  346.013   18.355  343.789   19.246  162.149   4.3347  161.559   4.5616 0.5897827 6.292665 
1 1 1    0    8   20 o   42.650   3.4516   24.046   3.8115   24.186   5.0202   23.856   5.8563   42.578   4.5873   42.099   5.4549 0.4786644 7.127387 
1 1 1    0    8   21 o   47.123   3.3096   29.327   4.0471   26.113   5.1825   34.351   6.4791   44.219   4.5529   50.685   4.9584 -6.465477 6.731621 
1 1 1    0    8   22 o  114.012   2.9650  170.914   8.8282  168.088   11.899  174.374   13.167  112.731   4.0419  114.686   4.3961 -1.954811 5.971798 
1 1 1    0    8   23 o   76.417   3.0913   77.035   6.1691   82.641   8.2209   69.810   9.3336   78.778   4.0092   71.997   4.9950 6.780624 6.404932 
1 1 1    0    8   24 o   29.485   4.2801   11.853   3.1994   12.946   4.1622   10.273   5.0021   30.485   5.4270   26.687   7.0659 3.798397 8.909490 
1 1 1    0    8   25 o   9.2323   4.2593  -1.7591   2.3920  -0.9283   3.1040  -2.9739   3.7536   11.516   5.1251   11.323   5.2628 0.1930056 7.345944 
1 1 1    0    8   26 o   18.954   5.4536   5.1284   2.8446   4.0652   3.5462   7.0472   4.7640   17.634   6.2048   22.062   7.1966 -4.428537 9.502120 
1 1 1    0    8   27 o   13.918   5.2723   2.1242   2.6326   1.0153   3.1223   4.8516   4.8966   13.267   5.4998   19.348   7.2195 -6.080884 9.075707 
1 1 1    0    8   28 o   39.745   3.9903   21.873   4.0859   32.606   6.2669   13.938   5.3887   47.791   5.1001   29.882   7.0238 17.90825 8.680106 
1 1 1    0    8   29 o   15.116   5.8791   2.6069   3.3335  -0.5892   4.4305   6.7767   5.0606   13.605   6.0836   20.937   7.4074 -7.332135 9.585432 
1 1 1    0    9    0 o  205.727   3.2367  552.940   17.390  566.321   25.310  540.975   23.933  208.141   4.6563  203.437   4.5048 4.703827 6.478702 
1 1 1    0    9    1 o  474.616   6.0548  2946.79   75.047  2916.88  105.053  2977.96  107.247  471.775   8.5267  476.671   8.6153 -4.895935 12.12137 
1 1 1    0    9    2 o  254.698   3.7442  847.661   24.904  834.264   34.943  861.492   35.504  252.588   5.2972  256.677   5.2966 -4.088791 7.490974 
1 1 1    0    9    3 o  550.297   6.9255  3963.96   99.528  3918.53  138.675  4012.22  142.928  546.484   9.7169  552.928   9.8981 -6.443665 13.87050 
1 1 1    0    9    4 o  460.648   5.9014  2776.00   70.993  2689.58   96.725  2876.93  104.529  453.031   8.1755  468.466   8.5440 -15.43518 11.82537 
1 1 1    0    9    5 o  138.272   3.9559  249.874   14.285   0.0000   0.0000  249.874   14.285  ?   ?   138.272   3.9559 0.000000 3.955906 
1 1 1    0    9    6 o  219.333   3.4068  628.619   19.514  624.785   27.452  632.534   27.744  218.584   4.8091  219.934   4.8304 -1.349930 6.816127 
1 1 1    0    9    7 o  140.558   2.8390  258.123   10.421  269.013   15.032  248.047   14.459  143.452   4.0126  137.748   4.0195 5.703781 5.679561 
1 1 1    0    9    8 o  184.712   3.1577  445.881   15.232  436.532   21.253  455.756   21.842  182.690   4.4547  186.667   4.4806 -3.977417 6.318239 
1 1 1    0    9    9 o  169.281   3.0434  374.551   13.454  363.969   18.647  386.042   19.431  166.792   4.2810  171.771   4.3317 -4.979187 6.090188 
1 1 1    0    9   11 o  163.430   3.0247  349.311   12.909  353.562   18.363  345.156   18.153  164.292   4.2798  162.326   4.2821 1.965134 6.054171 
1 1 1    0    9   12 o  160.475   3.0248  336.921   12.676  342.371   18.134  331.713   17.727  161.606   4.2968  159.075   4.2672 2.531052 6.055690 
1 1 1    0    9   13 o   35.991   3.2745   17.099   3.0440   13.340   4.0174   22.167   4.6646   31.473   5.0592   40.863   4.4427 -9.389954 6.732941 
1 1 1    0    9   14 o   57.770   2.8867   43.679   4.3552   40.895   5.9477   46.897   6.3948   55.682   4.1194   59.648   4.1307 -3.965340 5.833685 
1 1 1    0    9   15 o  125.285   2.8708  205.484   9.3929  206.449   13.131  204.473   13.441  125.427   4.0089  124.807   4.1238 0.6197357 5.751311 
1 1 1    0    9   17 o  163.850   3.1346  351.815   13.413  340.730   18.325  364.608   19.686  160.979   4.3589  166.479   4.5280 -5.499619 6.285141 
1 1 1    0    9   18 o  111.543   2.9217  163.036   8.5110  160.538   11.682  165.862   12.424  110.507   4.0481  112.288   4.2369 -1.781448 5.859921 
1 1 1    0    9   19 o   47.714   3.3745   30.040   4.1777   26.230   5.4148   35.645   6.5670   44.329   4.7514   51.716   4.9217 -7.386757 6.840980 
1 1 1    0    9   20 o   69.832   3.0384   64.020   5.5411   68.571   7.6506   59.000   8.0362   72.002   4.0855   66.643   4.6465 5.359497 6.187226 
1 1 1    0    9   21 o   79.390   3.0194   82.860   6.2601   89.253   8.6482   75.822   9.0733   82.179   4.0296   75.467   4.6261 6.712791 6.135060 
1 1 1    0    9   22 o   64.346   3.0796   54.590   5.1750   55.465   6.9348   53.490   7.7739   64.485   4.1399   63.111   4.7516 1.374001 6.302095 
1 1 1    0    9   23 o   69.986   3.0918   64.747   5.6509   64.416   7.3922   65.212   8.7653   69.375   4.0983   69.462   4.8627 -0.8719635E-01 6.359392 
1 1 1    0    9   24 o   71.377   3.1161   67.564   5.8086   67.122   7.7596   68.129   8.7602   70.572   4.2298   70.808   4.7651 -0.2354126 6.371628 
1 1 1    0    9   25 o   44.763   3.6006   27.021   4.1734   33.554   5.7907   19.960   6.0202   49.474   4.5322   37.135   6.4412 12.33907 7.875903 
1 1 1    0    9   26 o   34.224   4.1176   16.149   3.6063   14.880   4.7717   17.839   5.5072   31.964   5.9349   34.866   6.2791 -2.902529 8.640054 
1 1 1    0    9   27 o   34.963   4.5322   17.185   4.0408   20.645   5.7543   13.819   5.6757   37.367   6.1077   29.650   7.3634 7.716881 9.566815 
1 1 1    0    9   28 f   14.907   5.8346   2.4574   3.2992   6.8771   4.7343  -1.7152   4.6001   21.036   7.1808   13.117   5.9981 7.918842 9.356337 
1 1 1    0   10    0 o  147.008   2.8527  282.317   10.952  286.992   15.927  278.125   15.083  148.186   4.1157  145.883   3.9591 2.302460 5.710843 
1 1 1    0   10    1 o   48.255   3.3129   30.567   4.1496   32.909   6.7242   29.126   5.2735   49.891   5.2391   47.005   4.3451 2.886368 6.806453 
1 1 1    0   10    2 o  101.234   2.8258  133.880   7.4706  143.364   11.384  126.706   9.9004  104.731   4.1624   98.465   3.8501 6.265144 5.670019 
1 1 1    0   10    3 o  105.929   2.9090  146.594   8.0473  164.526   12.714  134.609   10.394  112.187   4.3396  101.486   3.9219 10.70060 5.849241 
1 1 1    0   10    4 o  178.374   3.0866  415.714   14.378  415.161   20.178  416.285   20.494  178.202   4.3358  178.440   4.3978 -0.2378845 6.175755 
1 1 1    0   10    5 o   39.890   3.5059   20.956   3.6152   18.428   5.1677   23.379   5.0593   37.128   5.4957   42.021   4.6904 -4.892883 7.225107 
1 1 1    0   10    7 o   90.179   2.7615  106.267   6.5033  111.505   9.3271  101.312   9.0724   92.341   3.8677   88.017   3.9470 4.324783 5.526121 
1 1 1    0   10    8 o  119.152   2.8005  185.560   8.7142  181.142   12.201  190.160   12.450  117.667   3.9706  120.562   3.9542 -2.894241 5.603745 
1 1 1    0   10    9 o   32.007   5.8250   13.860   4.6895   0.0000   0.0000   13.860   4.6895  ?   ?    32.007   5.8250 0.000000 5.825013 
1 1 1    0   10   10 o  169.725   3.0937  376.827   13.713  361.877   18.821  393.743   20.020  166.180   4.3368  173.330   4.4228 -7.150070 6.194279 
1 1 1    0   10   11 o  163.408   3.0514  349.404   13.022  345.286   18.224  353.700   18.614  162.273   4.3003  164.232   4.3399 -1.958771 6.109593 
1 1 1    0   10   12 o  140.321   2.9453  257.685   10.793  263.770   15.421  251.842   15.111  141.809   4.1641  138.563   4.1759 3.245361 5.897282 
1 1 1    0   10   13 o  187.088   3.2667  458.430   15.961  456.249   22.417  460.672   22.730  186.363   4.6061  187.254   4.6480 -0.8908081 6.543705 
1 1 1    0   10   15 o   27.209   4.1357   9.9409   2.8461   12.026   3.9164   7.6075   4.1432   29.784   5.2258   23.604   6.5102 6.179869 8.348144 
1 1 1    0   10   16 o   51.974   3.2239   35.543   4.3543   38.387   5.9697   32.311   6.3651   53.871   4.2786   49.267   5.0172 4.604439 6.593826 
1 1 1    0   10   17 o  113.170   4.2886  168.517   12.675   0.0000   0.0000  168.517   12.675  ?   ?   113.170   4.2886 0.000000 4.288568 
1 1 1    0   10   18 o   18.055   5.6589   4.2865   2.9680   6.5481   4.0402   1.6354   4.3743   22.005   6.5466   16.381   6.6161 5.624517 9.307510 
1 1 1    0   10   19 o   52.927   3.2489   36.938   4.4688   36.291   5.9534   37.772   6.7636   52.246   4.4044   53.193   4.9248 -0.9470520 6.606993 
1 1 1    0   10   20 o   50.003   3.4142   33.074   4.4317   27.018   5.7532   41.910   6.9498   44.820   5.0004   55.991   4.7993 -11.17115 6.930900 
1 1 1    0   10   21 o   46.237   3.5432   28.420   4.2458   31.285   5.6259   24.631   6.4714   48.266   4.5158   42.302   6.0284 5.963669 7.532184 
1 1 1    0   10   22 o  102.365   3.0442  138.423   8.1381  140.301   10.952  136.108   12.161  102.583   4.0882  100.750   4.6218 1.832832 6.170458 
1 1 1    0   10   23 o   71.720   3.0920   68.168   5.7913   73.187   8.0415   62.759   8.3474   73.752   4.1924   68.003   4.7298 5.748360 6.320385 
1 1 1    0   10   24 o   46.242   3.4861   28.749   4.1790   28.892   5.6033   28.570   6.2732   45.803   4.7536   45.201   5.4226 0.6024666 7.211217 
1 1 1    0   10   25 o   26.034   5.0528   9.6702   3.3114   9.0772   4.3065   10.528   5.1794   24.642   6.5714   26.261   7.2926 -1.618942 9.816586 
1 1 1    0   10   26 o   12.508   5.3553   0.3495   3.1176  -1.1676   4.1868   2.2374   4.6707   13.036   5.8650   16.423   6.7595 -3.387622 8.949262 
1 1 1    0   10   27 o   38.341   4.4483   20.768   4.3712   21.497   6.2473   20.069   6.1184   37.399   6.6397   36.017   6.7530 1.381912 9.470435 
1 1 1    0   11    0 o  277.865   4.0059  1009.20   29.069  1005.77   41.475  1012.51   40.754  277.244   5.7283  278.183   5.6097 -0.9384155 8.017627 
1 1 1    0   11    1 o   56.211   3.6104   41.464   5.2719   42.748   8.8415   40.755   6.5669   56.828   6.0506   55.643   4.5592 1.185520 7.576036 
1 1 1    0   11    2 o  117.332   3.0063  179.878   9.2119  172.350   13.404  186.616   12.681  114.806   4.4706  119.478   4.0642 -4.671776 6.041902 
1 1 1    0   11    3 o  370.340   5.0044  1794.34   48.400  1660.64   62.968  1987.39   75.664  355.990   6.7731  389.298   7.4424 -33.30807 10.06300 
1 1 1    0   11    5 o  157.116   2.9601  322.620   12.145  321.050   17.080  324.225   17.275  156.665   4.1746  157.436   4.2016 -0.7710266 5.922852 
1 1 1    0   11    6 o  162.865   3.0240  346.740   12.862  342.185   17.985  351.509   18.401  161.704   4.2590  163.889   4.2992 -2.184860 6.051627 
1 1 1    0   11    7 o  248.139   3.7205  805.623   24.109  779.427   33.038  835.465   35.263  243.839   5.1881  252.421   5.3493 -8.582275 7.451958 
1 1 1    0   11    8 o  164.594   3.0562  354.324   13.137  327.894   17.673  386.961   19.639  158.212   4.2774  171.860   4.3758 -13.64769 6.119086 
1 1 1    0   11    9 o  121.141   2.8065  191.941   8.8786  192.943   12.497  190.919   12.616  121.359   3.9433  120.715   4.0019 0.6440353 5.618232 
1 1 1    0   11   10 o   91.111   2.7929  108.602   6.6454  107.142   9.2680  110.148   9.5336   90.412   3.9252   91.667   3.9824 -1.254532 5.591720 
1 1 1    0   11   11 o  210.315   3.4711  579.463   19.065  571.820   26.703  587.409   27.229  208.585   4.9021  211.401   4.9320 -2.815689 6.953795 
1 1 1    0   11   13 o  183.895   3.2945  443.142   15.822  429.942   21.835  457.734   22.958  180.826   4.6237  186.554   4.7124 -5.727921 6.601969 
1 1 1    0   11   14 o  153.377   3.0888  308.209   12.372  307.386   17.369  309.056   17.627  152.920   4.3493  153.322   4.4022 -0.4023132 6.188400 
1 1 1    0   11   15 o  162.015   3.1964  344.081   13.524  335.484   18.656  353.601   19.634  159.683   4.4738  163.906   4.5868 -4.223297 6.407327 
1 1 1    0   11   16 o  194.073   3.4410  494.292   17.440  511.801   25.127  478.020   24.224  196.978   4.8846  190.371   4.8726 6.606857 6.899405 
1 1 1    0   11   17 o   32.598   6.0710   14.564   4.9781   14.564   4.9781   0.0000   0.0000   32.598   6.0710  ?   ?  0.000000 6.071010 
1 1 1    0   11   18 o   64.962   3.1348   55.422   5.3181   58.011   7.4156   52.680   7.6309   66.156   4.3158   62.947   4.6754 3.208874 6.362809 
1 1 1    0   11   19 o   68.860   3.1101   62.349   5.5928   64.548   7.6555   59.833   8.1903   69.736   4.2235   66.997   4.7111 2.738480 6.327137 
1 1 1    0   11   20 o   55.333   3.3421   40.556   4.8068   36.980   6.3795   45.254   7.3111   52.457   4.7069   58.014   4.8707 -5.556892 6.773414 
1 1 1    0   11   21 o   21.198   5.4110   6.3081   3.0056   5.6975   3.8435   7.2693   4.8222   20.407   6.4458   22.869   7.2197 -2.461739 9.678504 
1 1 1    0   11   22 o   61.936   3.2245   51.021   5.1975   56.826   7.1403   44.479   7.5799   64.954   4.2325   57.011   5.1466 7.943264 6.663488 
1 1 1    0   11   23 o   44.266   3.6062   26.400   4.1326   27.123   5.4797   25.447   6.2932   44.355   4.8076   42.435   5.8331 1.920769 7.558936 
1 1 1    0   11   24 o   16.704   5.6404   3.7706   2.9207   6.3671   3.7549  -0.2063   4.6471   20.884   6.3336   14.568   6.3851 6.315357 8.993538 
1 1 1    0   11   25 o   16.777   5.7177   3.8614   3.0016   4.6698   3.8231   2.5624   4.8463   18.376   6.4440   16.934   6.9177 1.442446 9.454091 
1 1 1    0   11   27 o   36.814   4.4804   19.333   4.2186   16.168   5.7965   22.898   6.1513   31.613   7.1842   38.611   6.3192 -6.997673 9.567912 
1 1 1    0   12    0 o  143.729   3.0629  269.964   11.497  222.201   15.182  334.165   17.602  130.337   4.4604  159.851   4.2165 -29.51407 6.137901 
1 1 1    0   12    1 o  147.908   4.1203  286.109   15.916   0.0000   0.0000  286.109   15.916  ?   ?   147.908   4.1203 0.000000 4.120347 
1 1 1    0   12    2 o  173.985   3.2240  395.685   14.649  337.017   18.987  481.954   23.024  160.486   4.5303  191.912   4.5940 -31.42563 6.452005 
1 1 1    0   12    3 o   77.640   3.0492   78.796   6.1826   80.378   9.7657   77.738   7.9871   78.207   4.8048   76.985   3.9864 1.221687 6.243154 
1 1 1    0   12    4 o  123.749   2.9796  200.198   9.6292  227.800   15.393  182.451   12.342  131.908   4.4683  118.081   4.0024 13.82685 5.998784 
1 1 1    0   12    5 o   85.512   3.0018   95.614   6.7035   94.129   10.424   96.661   8.7539   84.628   4.7354   85.939   3.9005 -1.310349 6.134959 
1 1 1    0   12    6 o  198.996   3.4653  518.177   18.009  461.797   24.185  588.337   26.979  187.654   4.9351  211.820   4.8772 -24.16611 6.938429 
1 1 1    0   12    7 o   57.343   2.9816   43.132   4.4497   49.527   6.4447   37.306   6.1511   61.350   4.0451   53.154   4.4728 8.195965 6.030663 
1 1 1    0   12    8 o   29.091   3.9759   11.296   2.9415   10.952   4.2125   11.624   4.1092   28.328   5.8864   29.249   5.5833 -0.9208298 8.113136 
1 1 1    0   12   11 o   84.683   2.8555   93.883   6.3149   94.232   8.8473   93.520   9.0164   84.735   3.9981   84.405   4.0904 0.3308258 5.719827 
1 1 1    0   12   12 o   70.084   3.0049   64.334   5.4997   70.276   7.8574   58.628   7.7004   73.033   4.1367   66.636   4.4506 6.397758 6.076172 
1 1 1    0   12   13 o   33.327   4.2248   14.826   3.5945   14.479   5.0784   15.174   5.0884   32.551   6.2006   33.368   6.0625 -0.8174744 8.671883 
1 1 1    0   12   14 o   76.844   2.9925   77.377   6.0053   83.971   8.6150   71.145   8.3755   79.816   4.1474   73.407   4.3891 6.408928 6.038590 
1 1 1    0   12   15 o   79.142   3.0225   82.118   6.2470   72.410   8.3827   94.244   9.3684   74.032   4.3550   84.512   4.2585 -10.48018 6.091021 
1 1 1    0   12   16 o   35.190   3.9584   16.502   3.5746   19.475   5.1398   13.716   4.9747   37.987   5.3276   31.565   6.2559 6.422009 8.217039 
1 1 1    0   12   17 o  142.752   4.3845  269.194   16.345  269.194   16.345   0.0000   0.0000  142.752   4.3845  ?   ?  0.000000 4.384459 
1 1 1    0   12   18 o   48.349   3.6113   30.986   4.5269   31.458   6.1860   30.442   6.6422   48.402   4.9641   47.470   5.4572 0.9320908 7.377261 
1 1 1    0   12   19 o   39.834   3.7290   21.180   3.8341   17.341   4.8445   27.615   6.2725   35.571   5.3833   45.035   5.4438 -9.463066 7.656062 
1 1 1    0   12   20 o   25.485   5.0723   9.0377   3.2572   15.898   4.4947   1.4504   4.7267   33.959   5.2365   16.424   6.7841 17.53550 8.569977 
1 1 1    0   12   21 o   84.167   3.0910   93.865   6.7942   93.373   9.1335   94.474   10.166   83.332   4.2106   83.543   4.6784 -0.2105942 6.294149 
1 1 1    0   12   22 o   39.957   3.8992   21.649   4.0169   22.469   5.4639   20.684   5.9257   40.085   5.3532   38.030   6.1787 2.055790 8.175096 
1 1 1    0   12   23 o   49.159   3.6808   32.747   4.6911   30.067   6.1393   36.507   7.2719   46.291   5.1666   50.774   5.5760 -4.483383 7.601645 
1 1 1    0   12   25 o   19.477   6.3686   5.6778   3.7301   13.935   5.1886  -3.1537   5.3661   29.885   6.8012   13.452   6.2655 16.43245 9.247334 
1 1 1    0   12   26 o   10.692   4.9232  -1.7172   3.1739  -4.6122   4.1179   2.5196   4.9816   10.715   5.1350   16.539   6.9089 -5.823800 8.608224 
1 1 1    0   13    0 o  239.417   3.6830  749.830   23.028  755.577   33.496  744.680   31.710  240.092   5.3422  238.396   5.0933 1.696320 7.381099 
1 1 1    0   13    1 o   40.305   4.0207   21.472   4.1757   29.765   7.7180   18.040   4.9651   47.177   6.4321   36.716   5.3343 10.46089 8.356232 
1 1 1    0   13    2 o  176.747   3.2348  408.584   14.931  382.638   20.806  436.133   21.440  170.892   4.6621  182.468   4.4993 -11.57640 6.479125 
1 1 1    0   13    3 o   13.805   5.5733   1.0721   3.1025  -6.3812   6.2063   3.5551   3.5822   14.175   6.6463   17.637   6.2330 -3.462630 9.111758 
1 1 1    0   13    4 o  101.756   2.9458  135.432   7.8282  137.561   11.977  133.844   10.343  102.440   4.4770  101.092   3.9179 1.347290 5.949221 
1 1 1    0   13    5 o  113.295   2.9659  167.928   8.7753  164.499   13.031  170.773   11.871  111.997   4.4552  114.163   3.9816 -2.165398 5.975076 
1 1 1    0   13    6 o  124.310   3.0251  202.232   9.8207  193.371   14.335  210.068   13.481  121.389   4.5221  126.580   4.0781 -5.190971 6.089349 
1 1 1    0   13    9 o   87.585   2.8317  100.418   6.4769   88.580   8.6455  115.561   9.7782   82.156   4.0296   93.842   3.9899 -11.68594 5.670707 
1 1 1    0   13   10 o   77.393   2.8897   78.431   5.8405   77.503   8.0313   79.472   8.5088   76.730   4.0220   77.671   4.2106 -0.9411774 5.822809 
1 1 1    0   13   11 o  174.186   3.2351  397.666   14.716  384.225   20.173  412.957   21.516  170.913   4.5195  177.150   4.6508 -6.237167 6.485062 
1 1 1    0   13   12 o  145.266   4.4028  277.595   16.703   0.0000   0.0000  277.595   16.703  ?   ?   145.266   4.4028 0.000000 4.402847 
1 1 1    0   13   13 o  109.101   2.9865  155.998   8.5090  152.057   11.659  160.490   12.446  107.529   4.1519  110.439   4.3155 -2.910240 5.988456 
1 1 1    0   13   14 o   45.095   3.5714   26.878   4.1716   28.473   5.7697   25.131   6.0385   46.194   4.8554   43.237   5.4701 2.956547 7.314167 
1 1 1    0   13   15 o   87.555   3.0222  100.593   6.9103   97.573   9.5160  103.963   10.051   86.026   4.2357   88.778   4.3352 -2.751984 6.060997 
1 1 1    0   13   16 o   53.310   3.3823   37.527   4.6845   40.238   6.4670   34.534   6.7949   54.970   4.5457   50.739   5.2015 4.230843 6.907895 
1 1 1    0   13   17 o   88.393   3.0144  102.751   6.9585   97.560   9.4968  108.768   10.225   85.836   4.2366   90.607   4.3213 -4.770889 6.051593 
1 1 1    0   13   18 o   92.383   4.4719  113.749   10.789   0.0000   0.0000  113.749   10.789  ?   ?    92.383   4.4719 0.000000 4.471851 
1 1 1    0   13   19 o   42.213   3.8551   23.901   4.2030   25.067   5.6812   22.491   6.2468   42.794   5.1896   40.134   6.1566 2.660320 8.052023 
1 1 1    0   13   20 o   55.343   3.3354   40.835   4.7981   37.792   6.3492   44.887   7.3262   52.717   4.6599   57.348   4.9399 -4.631435 6.790982 
1 1 1    0   13   21 o   51.216   3.4494   35.205   4.5868   32.533   6.0561   38.800   7.0246   48.595   4.8363   52.930   5.1470 -4.334972 7.062650 
1 1 1    0   13   23 o   26.892   4.9098   10.352   3.3211   8.2898   4.1050   14.258   5.6503   23.396   6.4907   30.319   7.2365 -6.923508 9.720927 
1 1 1    0   13   24 o   29.430   5.2314   12.659   3.8733   12.333   5.1367   13.089   5.8971   27.897   7.0481   28.258   7.7558 -0.3604660 10.47995 
1 1 1    0   13   25 o   12.373   5.4752  -0.2469   3.4941   0.9312   4.7543  -1.6305   5.1524   15.012   6.5211   13.810   6.3270 1.202259 9.086058 
1 1 1    0   14    0 o   23.245   5.5810   7.3827   3.3451   9.1350   6.6035   6.7779   3.8797   26.519   8.4568   22.406   6.3435 4.113132 10.57149 
1 1 1    0   14    1 o   64.817   3.1565   54.974   5.3431   69.222   9.1588   47.623   6.5786   72.467   4.8678   60.133   4.2158 12.33466 6.439583 
1 1 1    0   14    2 o   98.146   4.5726  126.375   11.720  126.375   11.720   0.0000   0.0000   98.146   4.5726  ?   ?  0.000000 4.572629 
1 1 1    0   14    3 o  163.806   3.1921  351.240   13.655  343.004   19.616  358.983   19.021  161.650   4.6466  165.417   4.4031 -3.766617 6.401372 
1 1 1    0   14    6 f   62.080   3.4163   50.648   5.5174   41.294   8.8851   56.518   7.0390   55.584   6.2280   65.497   4.1365 -9.913479 7.476542 
1 1 1    0   14    7 o   58.715   3.3951   45.329   5.1836   46.937   8.8442   44.487   6.3976   59.370   5.7774   58.050   4.2496 1.319660 7.171966 
1 1 1    0   14    8 o  126.264   3.1485  208.871   10.382  214.341   15.769  204.686   13.793  127.638   4.7309  124.824   4.2311 2.813698 6.346907 
1 1 1    0   14    9 o   35.397   4.7095   16.774   4.2454   15.090   7.3707   17.611   5.1934   32.955   8.5065   36.090   5.6995 -3.134998 10.23938 
1 1 1    0   14   10 o  109.659   3.5982  157.790   10.304  158.586   20.000  157.503   12.023  108.961   7.0668  109.461   4.2059 -0.5000687 8.223741 
1 1 1    0   14   11 o   50.960   3.3250   34.205   4.4007   43.216   6.2905   25.567   6.1587   57.167   4.2438   43.645   5.5271 13.52155 6.968405 
1 1 1    0   14   12 o   43.629   3.5768   25.162   4.0396   23.372   5.4818   27.290   5.9758   41.759   5.1348   45.166   5.1589 -3.406506 7.278789 
1 1 1    0   14   13 o  123.596   3.0168  200.398   9.7375  188.469   13.131  214.974   14.515  119.601   4.2039  127.693   4.3527 -8.092285 6.051343 
1 1 1    0   14   14 o   69.339   3.1572   63.140   5.7171   65.915   8.0715   60.345   8.0990   70.524   4.4046   67.414   4.6283 3.110222 6.389192 
1 1 1    0   14   15 o   15.629   5.7520   2.6234   3.0881   4.0692   4.1555   0.8402   4.6149   18.711   6.7025   15.936   6.6528 2.774098 9.443688 
1 1 1    0   14   16 o   52.316   3.4575   36.253   4.6972   39.990   6.7308   32.706   6.5582   54.620   4.7664   49.238   5.1778 5.382481 7.037610 
1 1 1    0   14   17 o   49.338   3.4798   32.367   4.4549   27.250   5.8451   39.459   6.8814   44.779   5.0887   54.040   4.9303 -9.260609 7.085369 
1 1 1    0   14   18 o   42.193   6.1328   24.860   6.5597   0.0000   0.0000   24.860   6.5597  ?   ?    42.193   6.1328 0.000000 6.132808 
1 1 1    0   14   19 o   30.524   4.4678   12.802   3.4561   8.9980   4.4510   18.578   5.4845   24.903   6.6980   36.261   6.0015 -11.35791 8.993375 
1 1 1    0   14   21 o   49.083   5.0244   33.725   6.3496   33.725   6.3496   0.0000   0.0000   49.083   5.0244  ?   ?  0.000000 5.024404 
1 1 1    0   14   22 o   13.415   5.4178   1.4651   2.9330   2.5906   3.7494  -0.3098   4.7084   15.757   6.2038   14.411   6.3674 1.346096 8.889935 
1 1 1    0   14   23 o   39.431   4.3755   21.894   4.4297   25.990   6.1130   17.366   6.4281   41.976   5.7258   32.715   7.6590 9.260960 9.562686 
1 1 1    0   14   24 o   45.203   4.0897   28.742   4.7755   29.339   6.6895   28.121   6.8196   43.980   5.9792   42.737   6.2992 1.243591 8.685067 
1 1 1    0   15    0 o  135.549   3.0692  240.516   10.865  221.840   15.741  257.507   15.014  129.971   4.6377  140.116   4.1032 -10.14569 6.192288 
1 1 1    0   15    1 o   39.247   4.3029   20.454   4.3379   13.755   7.1025   24.440   5.4784   31.599   8.4451   42.833   4.9912 -11.23374 9.809771 
1 1 1    0   15    3 o  250.831   3.9544  825.346   25.904  781.396   35.801  873.637   37.527  243.486   5.6302  257.477   5.5810 -13.99136 7.927561 
1 1 1    0   15    4 o   36.216   4.3010   17.463   3.9882   22.116   7.7918   15.811   4.6425   40.140   7.7133   34.244   5.3677 5.896328 9.397148 
1 1 1    0   15    5 o   69.212   3.3018   62.777   5.9679   63.919   9.9169   62.128   7.4725   69.402   5.5171   68.653   4.1879 0.7492905 6.926522 
1 1 1    0   15    6 o   80.860   3.1979   85.678   6.7528   95.923   11.351   80.066   8.4010   85.171   5.1274   77.965   4.1409 7.205788 6.590660 
1 1 1    0   15    7 o  102.295   3.2150  137.155   8.5888  119.429   12.771  151.791   11.605   95.037   5.1652  107.482   4.1344 -12.44539 6.616082 
1 1 1    0   15    8 o  119.275   3.2705  186.530   10.187  166.503   14.981  203.757   13.894  112.361   5.1054  124.481   4.2741 -12.12085 6.658315 
1 1 1    0   15    9 o   68.325   3.5642   61.436   6.3376   48.144   10.176   69.859   8.1005   59.844   6.6220   72.750   4.2826 -12.90587 7.886134 
1 1 1    0   15   10 o   64.871   3.5813   55.425   6.0436   62.022   10.144   51.795   7.5248   68.193   5.7499   62.518   4.6420 5.675095 7.389808 
1 1 1    0   15   11 o   52.981   5.0178   37.427   6.8600   0.0000   0.0000   37.427   6.8600  ?   ?    52.981   5.0178 0.000000 5.017846 
1 1 1    0   15   12 o   35.987   5.4887   17.567   4.9951   21.372   9.6116   16.159   5.8467   38.746   9.5581   34.177   6.7900 4.568878 11.72441 
1 1 1    0   15   13 o   62.889   3.9092   52.343   6.3886   40.305   10.324   59.812   8.1327   54.136   7.5044   67.058   4.6732 -12.92233 8.840511 
1 1 1    0   15   14 o   38.380   5.6235   20.076   5.4692   26.605   13.737   18.846   5.9621   42.226   11.930   36.937   6.4134 5.288754 13.54463 
1 1 1    0   15   15 o   16.128   6.4555   1.9012   4.1237   13.566   12.820   0.5551   4.3552   31.987   11.728   15.199   6.4111 16.78783 13.36576 
1 1 1    0   15   16 o   80.668   3.1430   85.990   6.6212   80.354   8.7746   93.443   10.090   77.444   4.3562   83.386   4.6521 -5.941635 6.373311 
1 1 1    0   15   17 o   43.098   3.7695   24.934   4.1999   20.104   5.3201   32.921   6.8422   38.062   5.5127   48.898   5.4508 -10.83628 7.752493 
1 1 1    0   15   19 o   20.773   5.3117   6.2007   2.8928   7.6573   3.8885   4.3953   4.3290   22.853   6.3085   18.632   6.8174 4.220295 9.288423 
1 1 1    0   15   20 o   38.530   3.9317   20.351   3.9007   19.026   5.1830   22.083   5.9237   36.364   5.6404   38.994   6.0101 -2.629589 8.242355 
1 1 1    0   15   21 o   19.903   6.8561   5.7654   4.3185   0.0352   9.9056   7.1101   4.7985   19.768   8.9456   21.663   7.2302 -1.895529 11.50213 
1 1 1    0   15   22 o   22.786   8.3074   8.3734   6.4199   8.3734   6.4199   0.0000   0.0000   22.786   8.3074  ?   ?  0.000000 8.307440 
1 1 1    0   15   23 o   15.342   6.1601   2.5638   3.7679   3.1733   5.6284   2.0688   5.0722   17.486   7.3272   16.151   6.8706 1.334570 10.04457 
1 1 1    0   16    0 o  130.154   5.2564  223.143   17.867   0.0000   0.0000  223.143   17.867  ?   ?   130.154   5.2564 0.000000 5.256392 
1 1 1    0   16    1 o   24.073   5.6325   7.9499   3.4781   16.863   7.4108   5.4319   3.9389   34.866   8.2650   20.459   6.5321 14.40670 10.53462 
1 1 1    0   16    2 o   41.925   4.0779   23.296   4.4083   31.281   8.2601   20.115   5.2127   48.125   6.7587   38.716   5.2943 9.408188 8.585434 
1 1 1    0   16    3 o   76.537   3.2739   76.778   6.5438   67.253   10.311   83.203   8.4679   71.165   5.5929   79.487   4.0932 -8.322731 6.930698 
1 1 1    0   16    4 o   87.938   3.2370  101.364   7.4338   93.927   11.662  106.454   9.6477   84.212   5.3305   90.015   4.1041 -5.802208 6.727395 
1 1 1    0   16    5 o   94.804   3.2715  117.838   8.0996   96.263   12.032  135.718   10.953   85.216   5.4348  101.620   4.1273 -16.40469 6.824382 
1 1 1    0   16    6 o   22.461   6.3552   6.8697   3.8952   1.1947   7.8941   8.6961   4.4783   20.683   8.6728   25.144   6.6993 -4.461031 10.95891 
1 1 1    0   16    7 o  102.276   3.2373  137.188   8.6469  121.856   12.791  150.089   11.734   95.945   5.1236  106.817   4.2064 -10.87175 6.629106 
1 1 1    0   16    8 f   17.628   6.3825   3.4485   3.7800   22.502   8.5729  -1.1497   4.2115   40.170   8.4403   13.704   6.0403 26.46588 10.37900 
1 1 1    0   16    9 o   89.735   3.4648  105.772   8.1195   82.511   12.091  124.881   10.958   78.595   5.9343   97.346   4.3105 -18.75130 7.334634 
1 1 1    0   16   10 o   71.167   3.7020   66.814   6.8566   62.426   11.658   69.135   8.4779   68.010   6.6491   72.217   4.5179 -4.207321 8.038795 
1 1 1    0   16   11 o   69.626   3.7331   64.022   6.7632   55.992   11.003   68.898   8.5739   64.298   6.6490   72.034   4.5815 -7.736259 8.074671 
1 1 1    0   16   12 o   26.555   6.5397   9.8545   4.5052   11.457   9.5043   9.3902   5.1166   29.474   10.170   25.944   7.2638 3.530582 12.49781 
1 1 1    0   16   13 o   75.712   3.7464   75.760   7.4075   83.724   12.788   71.738   9.0874   78.516   6.2894   73.255   4.7763 5.260796 7.897457 
1 1 1    0   16   14 o   20.710   6.7659   5.7413   4.2104   1.6967   8.8412   6.9276   4.7882   21.428   9.0916   22.510   7.2036 -1.082426 11.59948 
1 1 1    0   16   15 o   68.413   3.9833   62.606   7.0859   57.216   12.243   65.320   8.6890   63.495   7.5303   69.509   4.8164 -6.013992 8.938814 
1 1 1    0   16   17 o   30.089   6.0550   13.016   4.5932   10.573   8.8036   13.930   5.3841   26.910   9.7408   30.795   6.8694 -3.885359 11.91942 
1 1 1    0   16   18 o   51.465   4.4527   36.418   5.9256   29.373   9.4398   40.999   7.6121   43.319   8.6471   53.952   5.4786 -10.63314 10.23660 
1 1 1    0   16   19 o   33.559   11.880   21.701   13.017   21.701   13.017   0.0000   0.0000   33.559   11.880  ?   ?  0.000000 11.87954 
1 1 1    0   16   20 o   43.971   4.1764   26.857   4.7382   16.619   6.7172   36.994   6.6845   31.939   8.0546   50.955   5.0914 -19.01621 9.528887 
1 1 1    0   16   21 o   16.997   6.4408   3.7950   3.9298   8.0200   6.1166   0.8251   5.1282   22.283   8.1112   15.444   6.7398 6.838674 10.54586 
1 1 1    0   16   22 o   25.507   6.0420   10.188   3.9628   3.6233   5.8479   15.762   5.3887   17.920   7.4857   31.272   6.7928 -13.35149 10.10828 
1 1 1    0   17    0 o   27.436   5.5715   10.293   3.8556   9.0780   7.7960   10.686   4.4361   26.944   9.2146   27.870   6.2493 -0.9255562 11.13385 
1 1 1    0   17    1 o   92.143   3.2311  111.302   7.7750  111.617   12.495  111.103   9.9321   91.835   5.2316   91.944   4.1364 -0.1091614 6.669300 
1 1 1    0   17    2 f   62.491   3.6179   51.420   5.8791   60.621   10.657   47.395   7.0487   67.381   6.1231   59.838   4.5446 7.543049 7.625301 
1 1 1    0   17    3 o   28.225   5.3414   10.859   3.7929   4.4605   8.1263   12.641   4.2888   23.246   9.1393   30.459   5.5980 -7.213076 10.71748 
1 1 1    0   17    4 o   51.049   3.9436   34.450   5.2167   30.317   9.1969   36.410   6.3342   47.022   7.7602   52.362   4.6815 -5.340656 9.062907 
1 1 1    0   17    5 o   49.852   4.0213   32.890   5.1908   36.964   9.5734   31.194   6.1777   52.150   7.2233   48.370   4.9607 3.779842 8.762728 
1 1 1    0   17    6 o   72.627   3.6933   69.497   6.9820   42.209   10.767   89.296   9.1715   55.623   7.6122   82.229   4.2858 -26.60543 8.735768 
1 1 1    0   17    7 f   62.253   3.9761   51.223   6.4304   27.943   10.374   65.746   8.1943   44.540   9.2228   70.454   4.4769 -25.91416 10.25193 
1 1 1    0   17    8 o  114.384   3.4411  171.999   10.279  139.760   14.833  201.784   14.257  102.410   5.5672  123.624   4.4162 -21.21424 7.106061 
1 1 1    0   17    9 f   34.405   5.5879   16.138   4.8484   11.236   8.8386   18.248   5.7987   29.129   9.8122   36.443   6.3221 -7.314354 11.67251 
1 1 1    0   17   10 o   68.613   3.9070   62.340   6.9719   60.078   11.670   63.596   8.6938   66.415   6.8255   69.045   4.8523 -2.630302 8.374509 
1 1 1    0   17   11 o  107.444   3.5157  152.311   9.8648  133.215   15.013  166.820   13.087   99.446   5.8059  112.089   4.4706 -12.64264 7.327715 
1 1 1    0   17   12 o   32.927   5.6677   15.000   4.6979   15.831   9.3565   14.719   5.4322   32.826   10.007   32.305   6.6602 0.5203018 12.02099 
1 1 1    0   17   13 o   51.488   4.4265   35.722   5.8941   27.297   10.240   39.897   7.2079   42.686   9.4367   54.143   5.1601 -11.45704 10.75537 
1 1 1    0   17   15 o   72.951   3.8625   71.503   7.3324   62.286   12.222   76.685   9.1649   65.811   7.2306   75.055   4.6994 -9.244080 8.623613 
1 1 1    0   17   16 o   14.224   5.8755   1.1973   3.5453   3.4819   8.0926   0.6547   3.9440   20.989   8.7901   14.308   6.0716 6.681192 10.68317 
1 1 1    0   17   17 o   36.588   5.1477   18.940   4.7827   12.749   7.7530   22.744   6.0767   28.037   9.1824   39.591   6.0709 -11.55422 11.00782 
1 1 1    0   17   18 f   19.494   6.2949   5.5712   3.6501   5.0665   6.1424   5.8467   4.5384   20.129   7.9356   20.102   7.0226 0.2624702E-01 10.59668 
1 1 1    0   17   19 o   26.246   7.7675   11.266   5.6988   0.0000   0.0000   11.266   5.6988  ?   ?    26.246   7.7675 0.000000 7.767527 
1 1 1    0   17   20 o   13.846   5.8502   1.1772   3.6364  -0.0343   5.5691   2.0777   4.8012   15.268   6.8244   15.977   6.7348 -0.7092667 9.588042 
1 1 1    0   17   21 o   26.359   6.1132   10.959   4.1265   8.4178   5.8330   13.506   5.8385   22.153   7.9403   27.902   7.7408 -5.748766 11.08911 
1 1 1    0   18    0 o   99.187   3.3344  129.070   8.6370  106.204   13.097  146.668   11.489   89.411   5.6379  105.592   4.1665 -16.18132 7.010416 
1 1 1    0   18    1 o   83.392   3.4184   91.273   7.4447   87.919   12.343   93.191   9.3334   81.243   5.8569   84.038   4.2667 -2.795013 7.246234 
1 1 1    0   18    2 o   50.855   4.0062   34.227   5.2775   29.005   9.8830   36.310   6.2419   45.675   8.6010   52.277   4.6196 -6.602119 9.763094 
1 1 1    0   18    3 o   88.572   3.4305  103.027   7.9350  100.212   13.113  104.653   9.9670   86.702   5.8251   89.126   4.2822 -2.423637 7.229708 
1 1 1    0   18    4 o   22.075   6.5696   6.5996   4.0681   2.9793   8.5908   7.6462   4.6188   22.531   9.2079   23.690   6.9878 -1.158962 11.55921 
1 1 1    0   18    5 o   46.091   4.4375   28.299   5.2753   15.075   9.4781   34.233   6.3496   32.879   10.081   50.641   4.8609 -17.76259 11.19191 
1 1 1    0   18    6 o   88.451   3.5365  102.928   8.1691  107.755   13.688  100.258   10.181   89.734   5.8733   86.984   4.4973 2.749832 7.397368 
1 1 1    0   18    7 o   66.962   3.9262   59.351   6.8359   55.926   11.650   61.149   8.4418   64.025   7.0866   67.748   4.8025 -3.723152 8.560649 
1 1 1    0   18    8 o   32.025   6.0174   14.170   4.8478   5.3920   9.0348   17.719   5.7448   24.389   9.6214   35.804   6.3778 -11.41558 11.54324 
1 1 1    0   18    9 o   35.655   5.3868   17.367   4.8594   14.517   9.5341   18.367   5.6482   31.916   10.160   36.460   6.1509 -4.543819 11.87661 
1 1 1    0   18   10 o   55.335   4.1416   40.913   5.9415   32.408   10.207   45.272   7.3073   47.465   8.5483   57.978   4.8713 -10.51278 9.838857 
1 1 1    0   18   11 f   49.281   13.693   40.719   18.255   40.719   18.255   0.0000   0.0000   49.281   13.693  ?   ?  0.000000 13.69306 
1 1 1    0   18   13 o  101.474   3.6627  137.514   9.7062  112.448   14.690  156.939   12.931   89.638   6.3155  107.717   4.5968 -18.07903 7.811266 
1 1 1    0   18   14 o   49.344   5.4893   34.036   6.9538   0.0000   0.0000   34.036   6.9538  ?   ?    49.344   5.4893 0.000000 5.489291 
1 1 1    0   18   15 o   28.907   6.1460   12.263   4.4968   8.0524   8.3721   13.971   5.3310   24.161   9.3394   30.531   6.8541 -6.369822 11.58458 
1 1 1    0   18   16 o   31.503   5.4894   14.360   4.3520   14.786   6.9287   14.083   5.5929   30.151   8.4567   30.202   7.1938 -0.5135727E-01 11.10258 
1 1 1    0   18   17 o   37.687   4.5759   20.030   4.4112   11.865   6.5304   26.883   5.9822   26.740   8.3962   43.112   5.4340 -16.37242 10.00123 
1 1 1    0   18   18 f   21.744   6.6406   7.4012   4.1173   3.0633   6.2761   10.679   5.4553   18.187   7.6851   25.448   7.6154 -7.260624 10.81919 
1 1 1    0   18   19 o   32.355   8.5749   18.742   7.3621   18.742   7.3621   0.0000   0.0000   32.355   8.5749  ?   ?  0.000000 8.574859 
1 1 1    0   18   20 o   27.047   8.4594   13.544   6.6365   13.544   6.6365   0.0000   0.0000   27.047   8.4594  ?   ?  0.000000 8.459404 
1 1 1    0   19    0 o   36.546   5.0849   18.009   4.7216   8.5242   8.9988   21.613   5.5464   27.005   9.8370   40.012   5.4498 -13.00652 11.24575 
1 1 1    0   19    1 o   27.836   5.7341   10.669   4.0296   12.557   9.1917   10.220   4.4833   30.525   9.9981   27.131   6.4265 3.393356 11.88538 
1 1 1    0   19    2 o   35.374   5.2521   16.948   4.7046   2.4663   9.2086   22.062   5.4727   22.753   9.4395   40.440   5.3103 -17.68757 10.83067 
1 1 1    0   19    3 o  105.301   3.4548  145.867   9.5006  161.156   16.145  137.768   11.750  109.870   5.6460  102.100   4.4069 7.770088 7.162259 
1 1 1    0   19    4 o   60.208   3.9768   48.045   6.2176   70.947   12.709   40.838   7.1290   72.288   6.8125   55.243   4.9956 17.04527 8.447815 
1 1 1    0   19    5 o   38.766   5.3603   20.393   5.2815   9.0494   9.7319   25.129   6.2881   27.615   10.203   42.995   5.7439 -15.37978 11.70848 
1 1 1    0   19    6 o   19.346   6.8225   4.5354   4.2896  -8.1146   8.9196   8.3415   4.8926   16.985   7.9653   24.498   7.1822 -7.512716 10.72519 
1 1 1    0   19    7 o   57.933   4.3111   44.833   6.4758   27.283   11.124   53.828   7.9644   42.918   10.094   63.326   4.8528 -20.40768 11.20031 
1 1 1    0   19    8 o   24.224   6.5174   8.3030   4.2134   19.515   9.4502   5.5214   4.7071   36.116   9.7791   20.725   7.1569 15.39097 12.11825 
1 1 1    0   19   10 o   30.850   6.3163   13.583   4.9175   4.9180   9.9349   16.394   5.6594   23.905   9.8510   33.834   6.6421 -9.928764 11.88109 
1 1 1    0   19   11 o   42.691   4.6971   24.953   5.1501   26.677   9.7069   24.278   6.0758   41.699   9.1639   41.643   5.7394 0.5598831E-01 10.81282 
1 1 1    0   19   12 o   48.473   4.3684   32.064   5.4705   32.865   9.5549   31.673   6.6723   46.784   8.1147   47.609   5.4655 -0.8252869 9.783711 
1 1 1    0   19   13 o   25.996   6.3645   10.010   4.2861   3.3817   7.5078   13.214   5.2204   20.269   8.4756   29.697   6.8681 -9.427801 10.90904 
1 1 1    0   19   14 o   33.943   5.2660   16.470   4.5168   20.023   7.3317   14.296   5.7341   35.596   8.0728   30.423   7.3085 5.172153 10.88966 
1 1 1    0   19   15 o   46.472   6.6244   32.468   7.8119   32.468   7.8119   0.0000   0.0000   46.472   6.6244  ?   ?  0.000000 6.624376 
1 1 1    0   19   16 f   32.907   8.2873   18.157   7.1178   18.157   7.1178   0.0000   0.0000   32.907   8.2873  ?   ?  0.000000 8.287261 
1 1 1    0   19   17 o   9.5216   4.6227  -5.2261   3.6091 -13.3856   5.1684   2.5393   5.0421   9.4529   4.7476   16.557   6.9364 -7.104022 8.405519 
1 1 1    0   19   18 f   24.746   6.5619   9.9873   4.3097   12.508   6.5360   8.0485   5.7324   26.062   8.4243   21.690   7.8589 4.371449 11.52088 
1 1 1    0   19   19 o   22.072   8.2759   8.7614   6.4498   8.7614   6.4498   0.0000   0.0000   22.072   8.2759  ?   ?  0.000000 8.275928 
1 1 1    0   20    0 o   74.807   3.7846   74.002   7.3695   50.094   11.914   88.821   9.3793   60.229   7.7544   81.796   4.4071 -21.56703 8.919262 
1 1 1    0   20    1 f   28.405   6.2610   11.245   4.5193   5.3689   9.5914   12.922   5.1237   24.830   9.8758   30.404   6.6390 -5.574581 11.89991 
1 1 1    0   20    2 o   20.647   6.7707   5.5921   4.2148  -0.5061   9.7137   7.0066   4.6782   21.349   9.2973   22.725   7.1017 -1.375784 11.69930 
1 1 1    0   20    3 f   18.139   6.5844   3.7699   4.0266   2.8582   9.6322   3.9629   4.4325   23.101   9.6248   18.779   6.8943 4.321941 11.83924 
1 1 1    0   20    4 o   16.348   6.4499   2.2043   4.0606   0.0347   9.4174   2.6998   4.5004   21.166   9.1861   17.434   6.8171 3.732157 11.43928 
1 1 1    0   20    5 o   16.614   6.3297   2.7742   3.8082   8.6382   9.4372   1.6336   4.1621   26.627   10.005   15.857   6.4364 10.76972 11.89686 
1 1 1    0   20    6 f   57.348   14.127   55.463   21.019   55.463   21.019   0.0000   0.0000   57.348   14.127  ?   ?  0.000000 14.12729 
1 1 1    0   20    8 o   47.536   4.5700   30.743   5.6034   32.871   10.826   29.964   6.5488   46.533   9.2349   46.516   5.4973 0.1699448E-01 10.74725 
1 1 1    0   20    9 o   36.702   4.9716   18.651   4.6426   27.761   9.1703   15.512   5.3835   42.897   8.4863   32.766   6.5207 10.13078 10.70221 
1 1 1    0   20   10 o   65.124   3.9675   57.347   6.7155   51.871   11.417   60.243   8.3038   59.378   7.5323   66.211   4.8358 -6.833111 8.950968 
1 1 1    0   20   11 o   77.755   6.3216   86.919   12.725   86.919   12.725   0.0000   0.0000   77.755   6.3216  ?   ?  0.000000 6.321592 
1 1 1    0   20   12 o   22.892   6.4990   7.8780   4.0665  -0.8831   6.7661   12.832   5.0879   16.682   7.4846   29.062   6.8208 -12.38062 10.12632 
1 1 1    0   20   13 o   36.168   7.6973   20.714   7.0472   20.714   7.0472   0.0000   0.0000   36.168   7.6973  ?   ?  0.000000 7.697289 
1 1 1    0   20   14 o   15.066   6.1368   2.0377   3.7999   1.4678   6.1934   2.3817   4.8120   17.146   7.4455   16.486   6.8303 0.6603451 10.10392 
1 1 1    0   20   15 o   15.144   6.2218   2.1068   3.9483  -6.0298   5.9074   8.6763   5.3082   12.746   6.1195   22.927   7.6022 -10.18097 9.759149 
1 1 1    0   20   16 o   26.953   6.2970   11.557   4.3524   11.822   6.4400   11.334   5.9051   25.523   8.3692   25.312   7.9891 0.2109528 11.57023 
1 1 1    0   20   17 o   22.845   6.8540   8.7685   4.4148   2.9914   6.3634   14.130   6.1301   17.498   7.5726   27.990   7.9910 -10.49195 11.00914 
1 1 1    0   21    0 o   44.619   4.6845   26.871   5.3771   8.9082   9.6582   34.940   6.4732   27.027   10.128   50.854   4.9363 -23.82756 11.26735 
1 1 1    0   21    1 o   77.917   3.7435   80.550   7.6173   65.869   12.701   88.797   9.5194   68.711   7.1843   81.410   4.4949 -12.69861 8.474616 
1 1 1    0   21    2 o   41.717   4.8791   23.688   5.2151   2.2298   9.3517   33.373   6.2828   22.082   9.3587   49.589   4.9162 -27.50760 10.57137 
1 1 1    0   21    3 o   13.782   6.7011 -12.0779   7.6593 -15.5170   9.3105  -4.8770   13.472   14.865   7.2628   22.387   10.247 -7.521714 12.55975 
1 1 1    0   21    5 o   45.353   4.5989   28.026   5.3717   25.483   10.313   28.974   6.2928   40.427   9.8568   45.787   5.3644 -5.359737 11.22200 
1 1 1    0   21    6 o   34.325   5.5181   16.542   4.7789   15.385   10.003   16.884   5.4399   31.294   10.439   34.343   6.2974 -3.048733 12.19098 
1 1 1    0   21    7 o   51.716   4.3587   36.450   5.8319   14.280   9.2747   50.948   7.5002   30.049   10.052   60.970   4.7478 -30.92162 11.11656 
1 1 1    0   21    8 o   14.424   6.0441   0.9889   3.8298  -0.2993   7.9689   1.3758   4.3672   18.567   8.2397   15.537   6.4778 3.029893 10.48119 
1 1 1    0   21    9 o   45.784   4.4105   28.941   5.2082   25.990   8.9310   30.462   6.4111   40.380   8.7240   46.378   5.3941 -5.998394 10.25690 
1 1 1    0   21   10 o   37.830   7.6737   22.297   7.3219   22.297   7.3219   0.0000   0.0000   37.830   7.6737  ?   ?  0.000000 7.673653 
1 1 1    0   21   11 o   46.237   4.0501   29.571   4.8411   24.080   7.6065   33.309   6.2763   38.958   7.7492   48.373   5.0425 -9.414822 9.245317 
1 1 1    0   21   12 o   51.840   4.0138   37.277   5.3917   21.175   7.5114   54.391   7.7439   35.731   8.2207   61.889   4.8295 -26.15739 9.534360 
1 1 1    0   21   13 o   18.695   6.7095   5.1618   4.1662   0.6939   5.8680   9.7030   5.9160   16.080   7.1065   23.946   8.0278 -7.865841 10.72137 
1 1 1    0   21   14 o   12.921   5.7415  -0.1627   3.8810  -0.0948   5.8507  -0.2161   5.1863   15.337   6.9137   14.548   6.5381 0.7894115 9.515557 
1 1 1    0   21   15 o   21.913   6.8322   8.0496   4.3327  -0.6393   6.0715   17.066   6.1848   15.068   6.8903   31.312   7.6328 -16.24392 10.28284 
1 1 1    0   22    0 o   52.302   4.1838   36.910   5.6668   30.717   10.365   39.550   6.7678   45.082   9.1173   53.853   4.8647 -8.771202 10.33394 
1 1 1    0   22    2 f   57.682   4.5321   45.243   6.7721   21.138   13.735   52.985   7.7840   35.492   12.227   62.288   4.8228 -26.79514 13.14405 
1 1 1    0   22    3 o   46.250   4.6118   29.297   5.4960   36.713   10.261   26.314   6.5082   49.554   8.2171   43.167   5.9298 6.386971 10.13329 
1 1 1    0   22    4 o   19.986   6.5616   5.5893   3.9581   9.7005   8.3057   4.3812   4.5022   25.879   9.4470   18.813   6.9418 7.066278 11.72320 
1 1 1    0   22    5 o   13.379   5.4713   1.1738   3.0358   0.3516   8.1192   1.3074   3.2732   19.044   8.3906   13.901   5.6827 5.142949 10.13388 
1 1 1    0   22    6 o   65.824   3.9273   58.954   6.7203   41.325   10.307   71.990   8.8633   52.078   7.8203   72.117   4.7324 -20.03937 9.140673 
1 1 1    0   22    7 o   47.672   4.2902   31.394   5.2840   34.552   9.1520   29.816   6.4716   47.426   7.6497   45.638   5.5437 1.787571 9.447208 
1 1 1    0   22    8 o   20.522   6.5395   6.2896   3.9492   5.4874   6.6556   6.7255   4.9063   20.749   8.2349   21.222   7.3080 -0.4731445 11.00996 
1 1 1    0   22    9 o   25.698   6.2156   10.080   4.1259   9.8562   6.6592   10.220   5.2563   24.481   8.5092   25.224   7.4585 -0.7432117 11.31526 
1 1 1    0   22   10 o   22.998   8.4749   8.5816   6.7068   8.5816   6.7068   0.0000   0.0000   22.998   8.4749  ?   ?  0.000000 8.474854 
1 1 1    0   22   11 o   22.188   6.6232   7.8596   4.1302   4.5627   5.8001   11.251   5.8826   18.809   7.6109   25.588   7.9582 -6.778347 11.01173 
1 1 1    0   22   12 o   11.433   5.2616  -1.6421   3.6187   0.0432   5.3490  -3.0645   4.9139   14.860   6.6618   12.561   5.8975 2.298552 8.897210 
1 1 1    0   22   13 o   23.891   6.7388   9.5641   4.3867   12.851   6.3211   6.5110   6.0927   26.256   8.2632   19.998   7.8973 6.257486 11.43011 
1 1 1    0   22   14 o   15.209   6.2418   2.5908   3.9684   4.6928   5.8476   0.7963   5.4031   18.232   7.5396   15.120   6.7429 3.111862 10.11494 
1 1 1    0   23    0 o   68.704   6.6269   67.945   11.743   67.945   11.743   0.0000   0.0000   68.704   6.6269  ?   ?  0.000000 6.626946 
1 1 1    0   23    1 o   54.258   7.6234   44.111   10.504   44.111   10.504   0.0000   0.0000   54.258   7.6234  ?   ?  0.000000 7.623432 
1 1 1    0   23    2 o   13.474   5.7281   0.5662   3.5211   3.2511   7.8682  -0.1061   3.9374   20.364   8.6049   13.547   5.9089 6.817402 10.43840 
1 1 1    0   23    3 o   21.745   6.5383   7.0445   4.0142  -0.0235   7.1169   10.342   4.8613   17.574   7.7934   26.009   7.0018 -8.435528 10.47675 
1 1 1    0   23    4 o   46.610   4.4401   30.204   5.3394   20.715   8.2906   36.929   6.9796   35.311   8.9722   50.925   5.3270 -15.61374 10.43444 
1 1 1    0   23    5 o   15.488   6.1949   2.3432   3.7946  -0.0217   6.2949   3.6931   4.7557   16.481   7.3181   17.810   6.9950 -1.329433 10.12345 
1 1 1    0   23    6 f   24.542   6.3032   9.2396   4.0610   9.3786   6.5656   9.1536   5.1682   24.004   8.4432   23.938   7.4616 0.6565285E-01 11.26780 
1 1 1    0   23    7 o   34.056   5.5086   17.096   4.7320   3.7968   7.2204   27.108   6.2650   19.441   8.2304   42.816   5.7482 -23.37577 10.03899 
1 1 1    0   23    8 o   22.862   6.4528   8.2483   4.0209   13.803   6.5495   4.8882   5.0939   28.161   8.3252   18.805   7.2805 9.355583 11.05954 
1 1 1    0   23    9 o   11.063   5.1862  -2.7189   3.7759  -8.5333   5.4060   2.8195   5.2762   11.084   5.4400   16.859   7.0810 -5.775463 8.929403 
1 1 1    0   23   10 o   10.882   5.1459  -3.1748   3.8637  -2.7225   5.7066  -3.5577   5.2502   13.673   6.3990   12.715   6.0087 0.9577274 8.777919 
1 1 1    0   23   11 o   28.898   6.2235   13.457   4.5580   8.8766   6.5777   17.688   6.3218   22.000   8.3338   31.633   7.7204 -9.632786 11.36026 
1 1 1    0   23   12 o   20.950   6.8490   7.5025   4.3141   2.4582   6.1994   12.239   6.0074   16.768   7.3614   25.495   8.0592 -8.727047 10.91523 
1 1 1    0   24    0 f   38.785   4.7304   21.223   4.6920   10.757   7.1633   29.088   6.2095   25.641   8.8303   45.008   5.3901 -19.36775 10.34535 
1 1 1    0   24    1 o   31.766   5.5191   14.757   4.4124   10.938   7.1304   17.127   5.6171   25.670   8.8117   33.514   6.6527 -7.843765 11.04103 
1 1 1    0   24    2 o   20.896   6.4395   6.6541   3.8617   5.3114   6.3494   7.4424   4.8649   20.204   8.0355   21.887   7.2788 -1.683250 10.84205 
1 1 1    0   24    3 o   14.888   6.0367   2.0502   3.6572   4.2775   6.2520   0.8915   4.5092   19.194   7.8509   14.866   6.4040 4.328312 10.13151 
1 1 1    0   24    4 o   44.106   6.9939   30.451   7.7870   30.451   7.7870   0.0000   0.0000   44.106   6.9939  ?   ?  0.000000 6.993860 
1 1 1    0   24    5 o   24.433   6.2427   9.3568   3.9979   11.741   5.8579   7.2782   5.4699   26.215   7.9019   21.312   7.6837 4.903433 11.02175 
1 1 1    0   24    6 o   12.917   5.7893  -0.5008   4.0368  -4.8766   5.7983   3.6153   5.6236   12.943   6.1729   17.741   7.3699 -4.798293 9.613555 
1 1 1    0   24    7 o   24.377   6.8052   9.8802   4.4977   2.1251   6.1134   19.030   6.6406   16.834   7.3522   33.095   7.8093 -16.26165 10.72562 
1 1 1    0   24    8 o   21.225   6.7212   7.5518   4.1768   5.1526   6.2877   9.4466   5.5879   18.872   7.8123   22.883   7.8014 -4.011360 11.04056 
1 1 1    0   24    9 o   13.345   5.9347   0.1960   4.1550  -3.2707   6.0492   3.2923   5.7169   13.628   6.4429   17.070   7.2787 -3.442235 9.720623 
1 1 1    0   25    0 o   14.259   5.8849   1.6847   3.5523   0.5656   5.4054   2.5355   4.7128   15.508   6.8388   16.316   6.7597 -0.8078394 9.615700 
1 1 1    0   25    1 o   23.472   6.5062   8.7982   4.1265   5.2485   6.3258   11.428   5.4445   19.594   7.9413   26.017   7.5619 -6.423689 10.96569 
1 1 1    0   25    2 o   33.346   5.3751   16.673   4.5217   11.801   6.3421   21.709   6.4484   25.637   8.2996   36.600   7.0017 -10.96252 10.85847 
1 1 1    0   25    3 o   20.013   6.8996   6.4897   4.3740  -3.0026   6.4364   14.635   5.9622   14.393   6.7550   28.969   7.7353 -14.57627 10.26962 
1 1 1    0   25    4 o   12.964   5.8065  -0.2755   4.0535  -6.7917   5.6086   6.8503   5.8650   11.819   5.7437   20.303   7.8256 -8.483956 9.707218 
1 1 1    0   25    5 o   19.207   6.7304   6.0360   4.1701   2.2295   5.9171   9.7921   5.8779   16.524   7.2245   23.061   7.9956 -6.537403 10.77603 
1 1 1    0   25    6 o   13.793   5.9776   1.0548   3.9765  -0.1482   6.0772   1.9556   5.2586   15.152   6.9153   15.741   6.8480 -0.5889091 9.732231 
1 1 1    0   26    0 o   12.465   5.7600  -1.6998   4.4004  -0.6365   8.2497  -2.1226   5.2023   16.771   7.7972   13.266   6.1756 3.505533 9.946586 
1 1 1    0   26    1 o   13.004   5.7971  -0.0029   3.9899  -3.2340   5.6487   3.2140   5.6363   13.218   6.2420   16.996   7.2366 -3.777727 9.556697 
1 1 1    0   26    2 o   12.634   5.6658  -0.2463   3.8727   10.793   5.8961  -8.6221   5.1358   23.988   8.0145   10.495   5.1803 13.49247 9.542920 
1 1 1    0   26    3 o   17.108   6.6956   4.3242   4.3445   1.2894   6.1555   7.3367   6.1327   15.939   7.1461   20.334   7.9559 -4.394156 10.69408 
1 1 1    1  -26    0 o   10.182   4.8893  -4.1034   3.7756  -9.1125   5.1128   1.9044   5.5994   10.335   5.1136   16.032   7.0182 -5.697220 8.683553 
1 1 1    1  -26    1 o   10.350   5.0636  -6.7746   4.5716 -10.3140   7.2434  -4.4314   5.8937   12.594   6.2040   13.026   6.2155 -0.4319773 8.781911 
1 1 1    1  -26    2 o   12.039   5.4906  -1.1127   3.8229  -1.4461   5.1835  -0.7150   5.6608   13.655   6.2890   14.595   6.6660 -0.9404669 9.164444 
1 1 1    1  -26    3 o   13.455   5.7634   1.0103   3.6139   2.0657   4.8534  -0.3030   5.4140   15.698   6.7003   14.625   6.6163 1.072794 9.416410 
1 1 1    1  -26    4 o   29.493   5.7632   13.468   4.2797   19.753   6.1622   7.6108   5.9483   34.591   7.0603   21.190   7.9472 13.40119 10.63042 
1 1 1    1  -26    5 o   17.625   7.3763   3.5837   5.6934   0.0000   0.0000   3.5837   5.6934  ?   ?    17.625   7.3763 0.000000 7.376318 
1 1 1    1  -26    6 o   13.213   5.7036   0.7133   3.5915   1.4821   4.7745  -0.2886   5.4508   15.249   6.5794   14.758   6.6611 0.4909477 9.362652 
1 1 1    1  -26    7 o   16.975   6.2522   4.1464   3.6496   4.5493   5.1949   3.7537   5.1283   18.192   7.2579   17.439   7.1191 0.7535877 10.16656 
1 1 1    1  -26    8 o   11.947   5.3623  -0.6032   3.4767  -4.2343   4.7128   3.7323   5.1496   11.708   5.5786   17.429   7.1267 -5.721196 9.050452 
1 1 1    1  -26    9 o   12.198   5.4171  -0.2262   3.4505   0.2449   4.9010  -0.6891   4.8587   14.478   6.4418   13.818   6.2580 0.6602898 8.981067 
1 1 1    1  -26   10 o   15.145   6.0219   2.6854   3.5652   3.8815   4.8727   1.3074   5.2301   17.350   6.9915   15.548   6.7952 1.801713 9.749618 
1 1 1    1  -26   11 o   18.328   6.3993   5.1937   3.7683   11.108   5.3512  -0.6241   5.3075   25.303   7.5357   14.369   6.5206 10.93470 9.965172 
1 1 1    1  -26   12 o   12.569   5.6650  -0.6635   3.9267   0.1650   4.9304  -2.1006   6.4932   14.435   6.4389   14.856   6.9104 -0.4213810 9.445321 
1 1 1    1  -25    0 o   32.560   5.2950   15.705   4.3477   15.230   5.7925   16.319   6.5797   30.409   7.3708   30.842   8.0743 -0.4326229 10.93269 
1 1 1    1  -25    1 o   20.592   6.5110   6.6078   3.9208   9.3502   5.2343   3.1020   5.9181   23.800   7.5228   17.832   7.4950 5.967501 10.61915 
1 1 1    1  -25    2 o   20.728   7.0736   6.6742   4.5940   14.310   7.1245   1.2402   6.0103   28.508   8.7402   16.671   7.2851 11.83729 11.37828 
1 1 1    1  -25    3 o   37.744   4.6815   20.331   4.5155   30.854   6.3775   9.7529   6.3943   45.969   5.4163   24.163   8.3417 21.80635 9.945843 
1 1 1    1  -25    4 o   19.992   6.5310   6.0702   3.9230   5.3797   4.9972   7.1792   6.3330   19.463   7.2872   21.700   8.1876 -2.236933 10.96082 
1 1 1    1  -25    5 o   29.291   5.4727   12.678   4.0323   15.630   5.2966   8.6095   6.2189   31.820   6.5906   23.109   8.2077 8.711199 10.52628 
1 1 1    1  -25    6 o   13.604   5.7282   1.0233   3.4672  -1.3510   4.2919   5.4842   5.8828   12.935   5.8676   20.036   7.8052 -7.100596 9.764697 
1 1 1    1  -25    7 o   11.415   5.1275  -0.8988   3.1852  -1.6542   4.0126   0.3881   5.2373   12.298   5.6150   15.393   6.7618 -3.095533 8.789237 
1 1 1    1  -25    8 o   18.333   6.3762   4.8502   3.7394   5.7732   4.7032   3.2642   6.1653   19.819   7.1272   18.373   7.6815 1.445211 10.47869 
1 1 1    1  -25   11 f   19.804   6.4551   5.9767   3.8332   9.5476   5.2144   1.7780   5.6543   24.184   7.4878   16.725   7.1877 7.459309 10.37931 
1 1 1    1  -25   12 o   29.695   5.1474   12.960   3.8471   18.046   5.4724   7.9895   5.4095   34.232   6.3554   22.210   7.6721 12.02226 9.962577 
1 1 1    1  -25   13 o   11.534   5.2109  -0.9996   3.3450  -4.4860   4.4719   3.4285   5.0398   11.350   5.4153   17.373   7.0709 -6.023238 8.906318 
1 1 1    1  -25   14 o   8.7194   4.2692  -5.5799   3.2684  -8.0790   4.3713  -2.4119   4.9218   9.7270   4.7970   13.041   6.0493 -3.314402 7.720414 
1 1 1    1  -25   15 o   13.873   5.7671   1.5198   3.4472   0.6140   4.6554   2.6194   5.1290   14.574   6.3891   16.615   6.9802 -2.041818 9.462702 
1 1 1    1  -25   16 o   38.361   4.3990   21.075   4.3274   24.472   5.9778   17.334   6.2724   40.061   5.8896   32.053   7.6074 8.008480 9.620769 
1 1 1    1  -25   17 o   22.747   6.4027   8.3107   3.9643   6.8021   5.3953   10.081   5.8445   20.543   7.5954   23.995   7.9780 -3.451950 11.01535 
1 1 1    1  -24    0 o   34.290   5.1000   16.868   4.4280   18.989   5.7645   13.815   6.9157   35.525   6.4510   28.789   8.5651 6.735886 10.72271 
1 1 1    1  -24    1 o   9.2543   4.4642  -4.5158   3.2318  -3.0416   3.8865  -7.8198   5.8183   11.312   5.2897   12.213   5.9152 -0.9010687 7.935432 
1 1 1    1  -24    2 o   38.817   5.9705   22.036   5.8585   22.036   5.8585   0.0000   0.0000   38.817   5.9705  ?   ?  0.000000 5.970488 
1 1 1    1  -24    3 f   36.698   5.0072   19.084   4.6736   28.188   6.0436   5.5408   7.3712   44.503   5.3046   21.397   8.6073 23.10611 10.11059 
1 1 1    1  -24    4 o   35.801   4.7391   18.009   4.3218   15.793   5.2923   22.443   7.4880   32.550   6.4539   37.950   7.8157 -5.400261 10.13593 
1 1 1    1  -24    5 o   31.576   7.2945   15.340   5.8941   15.340   5.8941   0.0000   0.0000   31.576   7.2945  ?   ?  0.000000 7.294514 
1 1 1    1  -24    7 o   21.590   7.7773   6.6672   5.6026   14.113   9.4749   2.6644   6.9473   28.853   10.143   19.091   8.0774 9.762228 12.96636 
1 1 1    1  -24    8 o   18.969   6.3211   5.1203   3.6682   10.084   4.4772  -5.0167   6.3979   25.826   6.6104   14.199   6.6863 11.62671 9.402334 
1 1 1    1  -24    9 f   11.700   5.1717  -0.5371   3.1094   0.5194   3.6967  -3.0925   5.7492   13.649   5.8372   14.230   6.5786 -0.5815382 8.794945 
1 1 1    1  -24   10 o   25.285   5.7495   9.4267   3.7106   12.902   4.7393   3.9224   5.9648   29.352   6.3660   19.143   7.7278 10.20943 10.01228 
1 1 1    1  -24   11 o   11.284   5.1289  -1.4719   3.3006   1.5410   4.0191  -7.7133   5.7847   15.019   6.2339   12.228   5.9167 2.790471 8.594708 
1 1 1    1  -24   12 o   22.563   5.8747   7.5984   3.4955   8.0059   4.2609   6.7597   6.1128   22.895   6.6998   21.661   8.0695 1.234459 10.48829 
1 1 1    1  -24   13 o   36.575   4.6202   18.852   4.3147   22.718   5.4574   12.407   7.0464   39.688   5.4060   27.277   8.7397 12.41131 10.27656 
1 1 1    1  -24   14 o   12.143   5.2772   0.0249   3.1163   1.0155   3.7601  -2.1480   5.5689   14.086   5.9502   14.343   6.5735 -0.2563295 8.866542 
1 1 1    1  -24   15 o   40.880   4.1704   23.311   4.3899   36.441   6.2342   10.396   6.1828   50.727   4.7617   25.106   8.1988 25.62073 9.481284 
1 1 1    1  -24   16 o   12.604   5.4304   0.3744   3.2432   2.7717   4.3186  -2.7266   4.9117   16.299   6.5770   12.992   6.0323 3.306567 8.924462 
1 1 1    1  -24   17 o   23.909   5.8495   8.7451   3.6224   13.007   5.1554   4.5893   5.0910   28.485   6.9840   18.570   7.2535 9.914867 10.06920 
1 1 1    1  -24   18 o   11.794   5.2661  -0.5723   3.3067  -1.9471   4.4776   1.0769   4.9041   12.694   5.8460   15.287   6.6317 -2.592771 8.840493 
1 1 1    1  -24   19 o   20.353   6.2652   6.4778   3.6566   18.912   5.4530  -3.6824   4.9291   35.027   6.1874   12.390   5.8448 22.63733 8.511534 
1 1 1    1  -23    0 o   19.436   6.4184   5.2931   3.7852   6.3418   4.2821   1.5449   8.0956   21.016   6.8213   19.716   8.5368 1.299791 10.92734 
1 1 1    1  -23    1 o   35.363   5.1481   17.534   4.6148   21.227   5.4466   8.1364   8.6885   38.772   5.5364   24.679   9.5213 14.09269 11.01390 
1 1 1    1  -23    3 o   29.330   12.266   11.086   15.728   0.0000   0.0000   11.086   15.728  ?   ?    29.330   12.266 0.000000 12.26622 
1 1 1    1  -23    4 o   35.668   4.9581   17.680   4.4934   20.904   5.2832   9.2498   8.5432   38.637   5.3822   25.697   9.5464 12.93929 10.95914 
1 1 1    1  -23    5 o   15.875   5.8247   2.9667   3.1632   1.9323   3.4548   8.3311   7.8675   14.946   5.9326   24.693   9.1635 -9.747045 10.91634 
1 1 1    1  -23    6 o   31.928   5.1036   14.261   4.1122   17.416   4.7317   4.5229   8.3125   35.264   5.3021   22.053   9.0403 13.21035 10.48041 
1 1 1    1  -23    7 o   33.817   5.1623   15.990   4.4146   25.162   5.2702  -5.5803   8.0821   42.732   4.8059   16.379   7.6489 26.35345 9.033442 
1 1 1    1  -23    8 o   32.370   4.8152   14.559   3.9466   14.650   4.4851   14.247   8.3066   32.177   5.5371   30.135   9.4706 2.042307 10.97046 
1 1 1    1  -23    9 o   53.273   7.1995   41.346   9.7597   0.0000   0.0000   41.346   9.7597  ?   ?    53.273   7.1995 0.000000 7.199524 
1 1 1    1  -23   10 o   26.508   5.7874   10.133   3.8941   12.671   4.4361   1.6108   8.1298   29.655   5.9352   19.909   8.5877 9.746094 10.43907 
1 1 1    1  -23   11 o   44.052   4.2322   26.534   4.8089   29.791   5.7689   19.119   8.7055   46.391   4.8326   34.431   9.4122 11.96014 10.58037 
1 1 1    1  -23   12 o   23.890   6.0627   8.3679   3.7889   8.9525   4.3153   6.4009   7.9155   24.553   6.5915   22.806   9.0029 1.747892 11.15791 
1 1 1    1  -23   13 o   32.979   9.0478   17.591   8.0275   0.0000   0.0000   17.591   8.0275  ?   ?    32.979   9.0478 0.000000 9.047829 
1 1 1    1  -23   14 o   17.343   6.0799   4.0107   3.4032   4.5765   3.9194   2.2773   6.8607   18.431   6.5191   18.839   8.0017 -0.4072323 10.32118 
1 1 1    1  -23   15 o   40.839   4.0032   22.903   4.2147   24.034   5.2783   20.912   7.0009   41.300   4.9954   36.854   7.5285 4.446400 9.035046 
1 1 1    1  -23   16 o   44.001   4.0884   26.682   4.6443   37.663   6.1061   11.611   7.1536   52.029   4.5393   26.674   8.8244 25.35557 9.923442 
1 1 1    1  -23   17 o   27.486   5.2929   10.976   3.6615   15.625   4.6930   3.7442   5.8534   32.677   5.7071   18.792   7.6311 13.88487 9.529126 
1 1 1    1  -23   18 o   25.001   5.4194   9.2207   3.4363   9.3536   4.4589   9.0264   5.3924   24.542   6.7475   23.820   7.6469 0.7218628 10.19822 
1 1 1    1  -23   19 o   24.228   5.6832   8.8366   3.5337   11.175   4.8050   6.0819   5.2151   26.593   6.8701   20.295   7.4740 6.297268 10.15182 
1 1 1    1  -23   20 o   13.719   5.6584   1.4664   3.2815   3.5592   4.5129  -0.8816   4.7800   17.174   6.7921   13.851   6.2460 3.323046 9.227380 
1 1 1    1  -23   21 o   35.540   4.4709   18.023   4.0577   30.244   6.1217   8.4466   5.4192   45.468   5.2522   22.659   7.6829 22.80837 9.306648 
1 1 1    1  -22    0 o   25.522   11.104   3.1773   13.831   0.0000   0.0000   3.1773   13.831  ?   ?    25.522   11.104 0.000000 11.10448 
1 1 1    1  -22    1 o   21.521   6.4499   6.5459   3.9111   7.4239   4.3664   2.9821   8.7970   22.818   6.8096   21.783   9.1458 1.034245 11.40253 
1 1 1    1  -22    2 o   13.149   5.5921   0.2773   3.3586   1.2924   3.6674  -5.0009   8.3626   14.679   6.0097   17.196   7.9440 -2.516427 9.961120 
1 1 1    1  -22    3 o  125.335   4.3531  210.656   14.248  210.656   14.248   0.0000   0.0000  125.335   4.3531  ?   ?  0.000000 4.353100 
1 1 1    1  -22    4 o   34.241   4.8498   16.091   4.2155   16.562   4.7944   14.487   8.8497   34.517   5.5034   31.042   9.7784 3.475351 11.22074 
1 1 1    1  -22    5 o   32.631   5.3003   14.767   4.3617   14.908   4.8588   14.180   9.8989   32.566   5.9316   30.868   10.384 1.698156 11.95887 
1 1 1    1  -22    6 o   30.308   5.5871   12.857   4.2593   13.817   4.8665   9.7142   8.8053   31.236   6.1845   26.837   9.7375 4.399710 11.53551 
1 1 1    1  -22    7 o   36.461   4.8068   18.191   4.4653   22.152   5.1111   5.4195   9.1779   40.231   4.9704   23.812   9.5953 16.41921 10.80622 
1 1 1    1  -22    8 o   12.939   5.6513  -0.4678   3.6120   0.8931   3.9633  -7.1398   8.7754   14.754   6.1628   16.844   7.8996 -2.090376 10.01919 
1 1 1    1  -22    9 f   26.710   5.8786   10.127   3.9893   11.289   4.4493   5.3634   9.0090   28.124   6.2227   23.577   9.5046 4.546591 11.36042 
1 1 1    1  -22   10 o   25.804   6.0287   9.5050   3.9894   12.223   4.4763  -0.9881   8.7959   29.325   6.0460   19.548   8.6667 9.776978 10.56716 
1 1 1    1  -22   11 o   41.353   4.3869   23.232   4.6653   21.933   5.2998   27.700   9.8322   39.853   5.2175   42.781   9.0812 -2.928314 10.47334 
1 1 1    1  -22   12 f   64.223   3.6523   55.204   6.1003   66.971   7.5578   33.206   10.334   70.527   4.1213   47.055   8.7306 23.47245 9.654476 
1 1 1    1  -22   13 o   45.293   4.0545   27.755   4.7450   32.606   5.6628   16.320   8.6940   48.937   4.4807   32.313   9.6011 16.62477 10.59520 
1 1 1    1  -22   14 o   49.006   3.7245   32.345   4.7309   34.674   5.6802   27.069   8.5481   50.476   4.3516   42.575   7.9814 7.900631 9.090623 
1 1 1    1  -22   15 o   40.803   4.2680   22.772   4.4806   26.666   5.3789   13.948   8.0980   43.950   4.7626   29.708   9.3532 14.24278 10.49594 
1 1 1    1  -22   16 o   34.321   4.6225   16.355   4.0378   18.193   4.8336   12.109   7.3457   35.902   5.3160   27.800   8.9251 8.101772 10.38829 
1 1 1    1  -22   17 o   15.300   5.8995   2.4760   3.3343   6.8798   3.9255  -8.9301   6.3177   21.622   6.4576   12.665   6.1413 8.957421 8.911550 
1 1 1    1  -22   18 o   18.459   5.9573   4.8488   3.2695   1.1790   3.7937   15.445   6.4462   14.439   6.0302   31.358   7.8809 -16.91892 9.923278 
1 1 1    1  -22   19 o   21.539   5.8248   6.8643   3.3553   6.7063   4.1452   7.1645   5.7138   21.216   6.6934   22.070   7.8642 -0.8539314 10.32701 
1 1 1    1  -22   20 f   13.113   5.3968   1.1710   2.9770   2.6174   3.8726  -0.9186   4.6547   15.879   6.2880   13.873   6.2172 2.006365 8.842661 
1 1 1    1  -22   21 o   14.726   5.6648   2.4659   3.0685   3.4732   4.2140   1.3290   4.4770   17.006   6.6112   15.226   6.4654 1.780541 9.247152 
1 1 1    1  -22   22 o   30.001   4.3566   12.790   3.3135   14.459   4.3046   10.363   5.1908   31.245   5.4749   25.200   7.4007 6.045523 9.205685 
1 1 1    1  -22   23 o   15.019   5.4707   2.9537   2.7831   6.3458   3.5588  -2.3870   4.4655   20.305   6.1677   12.474   5.7775 7.831402 8.451071 
1 1 1    1  -21    0 f   51.160   4.3544   35.115   5.7623   42.641   6.9110   17.950   10.437   56.275   4.7469   34.637   10.572 21.63783 11.58853 
1 1 1    1  -21    1 o   68.808   3.8056   62.917   6.8119   65.330   8.2466   57.736   12.086   69.862   4.5447   64.416   7.3140 5.446098 8.610986 
1 1 1    1  -21    2 o   49.100   4.4115   32.319   5.5963   37.629   6.7593   20.746   9.9788   52.838   4.9565   37.396   10.017 15.44146 11.17595 
1 1 1    1  -21    3 o   79.607   3.5416   83.726   7.3628   90.161   9.2084   72.319   12.260   82.276   4.3006   72.722   6.5248 9.554100 7.814637 
1 1 1    1  -21    4 o   30.324   10.165   12.812   9.4856   0.0000   0.0000   12.812   9.4856  ?   ?    30.324   10.165 0.000000 10.16523 
1 1 1    1  -21    5 o   35.190   5.0966   16.870   4.5475   16.619   5.1594   17.743   9.6267   34.688   5.9072   34.781   10.040 -0.9317780E-01 11.64864 
1 1 1    1  -21    6 o   38.005   4.7925   19.541   4.6508   18.781   5.3173   22.018   9.5944   36.988   5.6868   38.754   9.5432 -1.765896 11.10917 
1 1 1    1  -21    7 o   43.941   4.3595   25.898   4.9366   27.265   5.7612   22.122   9.5760   44.915   4.9963   38.827   9.5177 6.088352 10.74941 
1 1 1    1  -21    8 o   32.256   5.1417   14.250   4.1857   13.530   4.6057   17.664   10.033   31.209   5.8663   34.604   10.321 -3.394554 11.87204 
1 1 1    1  -21    9 o   13.048   5.5708   0.0785   3.3569  -2.2219   3.6308   13.620   8.8091   11.697   5.3411   30.760   9.7631 -19.06269 11.12857 
1 1 1    1  -21   10 o   18.043   6.3157   4.0204   3.6716   5.2787   3.9983  -2.7482   9.2733   19.977   6.5966   19.513   8.7581 0.4639282 10.96444 
1 1 1    1  -21   11 o   26.740   5.7282   10.030   3.8797   8.4848   4.2503   17.749   9.4993   24.462   6.5308   34.404   9.9853 -9.941938 11.93137 
1 1 1    1  -21   12 o   49.236   3.9409   32.454   5.0248   36.634   5.8427   20.579   9.8472   52.203   4.3247   36.829   9.9868 15.37431 10.88293 
1 1 1    1  -21   13 o   55.374   3.6549   40.907   5.2556   39.405   6.0807   45.343   10.449   54.109   4.3397   56.659   7.2264 -2.550121 8.429382 
1 1 1    1  -21   14 o   44.642   4.0928   26.843   4.7184   28.858   5.4086   20.424   9.6524   46.140   4.5478   36.444   9.8896 9.695896 10.88514 
1 1 1    1  -21   15 o   28.881   5.0807   11.610   3.6921   14.075   4.2193   3.5536   7.6273   31.802   5.2645   21.143   8.6626 10.65858 10.13688 
1 1 1    1  -21   16 o   20.085   5.9209   5.6927   3.3170   5.3887   3.6810   7.0055   7.6501   19.740   6.3159   23.709   8.9860 -3.969223 10.98355 
1 1 1    1  -21   17 f   66.164   3.1850   58.236   5.5033   61.944   6.4593   48.415   10.511   67.950   3.6534   57.942   7.0949 10.00764 7.980242 
1 1 1    1  -21   18 o   17.953   6.8396   3.6613   4.4464   8.7471   5.6989  -4.2518   7.1085   24.314   7.8671   15.699   7.2777 8.614676 10.71711 
1 1 1    1  -21   19 o   41.646   4.2501   23.795   4.5576   28.189   6.3316   19.069   6.5656   44.647   5.5501   35.620   7.3033 9.026806 9.172880 
1 1 1    1  -21   22 o   45.390   9.2447   34.523   10.586   0.0000   0.0000   34.523   10.586  ?   ?    45.390   9.2447 0.000000 9.244724 
1 1 1    1  -21   23 o   34.647   4.2834   16.862   3.7932   20.976   5.6217   13.423   5.1395   37.583   5.9240   29.325   6.8370 8.257376 9.046434 
1 1 1    1  -21   24 o   15.606   5.7657   3.1440   3.1078  -2.7933   4.3964   9.0744   4.3939   12.179   5.6722   23.979   6.7375 -11.80027 8.807211 
1 1 1    1  -20    0 o   42.890   4.6171   24.662   5.0901   27.426   5.8947   16.561   10.092   45.135   5.0899   34.035   10.397 11.09992 11.57613 
1 1 1    1  -20    1 o   89.055   3.4581  104.423   8.0425  105.591   9.9121  102.173   13.759   89.363   4.2473   87.140   6.0844 2.222534 7.420228 
1 1 1    1  -20    2 o   25.833   5.9313   9.2638   3.9170   8.3836   4.3272   13.257   9.2168   24.558   6.6038   31.003   10.002 -6.445671 11.98540 
1 1 1    1  -20    3 o   58.502   3.8725   45.322   5.8829   47.370   6.9399   40.093   11.090   59.675   4.4860   53.720   8.1618 5.955002 9.313354 
1 1 1    1  -20    4 o   32.024   5.9380   14.106   4.7831   17.511   5.4047   1.8045   10.273   35.754   6.0010   23.343   9.8462 12.41091 11.53081 
1 1 1    1  -20    5 o   61.308   3.9116   49.758   6.2300   55.671   7.5193   36.810   11.126   64.730   4.4756   51.283   8.6132 13.44766 9.706634 
1 1 1    1  -20    6 o   89.615   3.4501  105.674   8.0742  123.900   10.326   77.000   12.952   96.888   4.0811   75.453   6.6408 21.43527 7.794594 
1 1 1    1  -20    7 o  151.366   3.4662  301.536   13.702  350.535   19.000  248.439   19.778  162.779   4.4694  136.561   5.5458 26.21765 7.122634 
1 1 1    1  -20    8 o   55.878   7.4748   42.957   10.634   0.0000   0.0000   42.957   10.634  ?   ?    55.878   7.4748 0.000000 7.474791 
1 1 1    1  -20    9 o   16.965   6.1819   3.1956   3.5543   5.0838   3.8768  -6.7570   8.9005   19.791   6.4937   17.576   8.1463 2.215410 10.41779 
1 1 1    1  -20   10 o   45.192   4.2334   27.241   4.9381   32.306   5.7218   12.459   9.7754   49.183   4.5048   30.416   10.319 18.76648 11.25916 
1 1 1    1  -20   11 o   49.093   3.9922   32.061   5.0740   33.575   5.8086   27.186   10.424   50.129   4.4844   43.417   9.4607 6.711750 10.46971 
1 1 1    1  -20   12 o   34.962   4.7085   16.532   4.1897   18.340   4.6831   9.2851   9.3769   36.776   5.0063   27.461   10.036 9.315050 11.21506 
1 1 1    1  -20   13 o   81.333   3.2279   87.216   6.8562   87.530   8.2732   86.529   12.251   81.300   3.8966   79.914   5.9121 1.385635 7.080711 
1 1 1    1  -20   14 o   41.515   3.8973   23.055   4.1759   26.891   4.7286   9.4610   8.9006   44.813   4.0854   27.078   9.7954 17.73558 10.61323 
1 1 1    1  -20   15 o  146.187   4.9391  286.979   18.856  301.003   26.106  271.682   27.265  147.947   6.7568  139.572   7.5078 8.374039 10.10056 
1 1 1    1  -20   18 o   26.565   9.6261   9.7536   8.6006   8.7601   13.085   10.509   11.412   27.927   11.383   28.238   10.907 -0.3117256 15.76500 
1 1 1    1  -20   19 o   14.730   6.2899   0.4413   4.2801   2.2246   5.5196  -2.2483   6.7785   17.847   7.3472   16.409   7.4153 1.437756 10.43877 
1 1 1    1  -20   20 o   39.664   4.7010   21.712   4.7746   20.949   6.2137   22.813   7.4607   38.071   6.4820   39.112   7.5779 -1.041679 9.972030 
1 1 1    1  -20   21 o   22.863   5.7845   7.6102   3.4564   13.235   5.0455   2.6362   4.7446   29.890   6.6366   17.135   6.9011 12.75491 9.574442 
1 1 1    1  -20   22 o   44.507   3.7321   26.941   4.2978   31.011   6.0336   22.748   6.1233   47.066   4.9847   39.576   6.1222 7.489620 7.894819 
1 1 1    1  -20   23 o   23.944   5.3302   8.3529   3.2473   11.536   4.7428   5.5438   4.4554   27.565   6.6624   19.793   6.9556 7.771910 9.631577 
1 1 1    1  -20   24 o   32.020   4.3109   14.390   3.5132   15.374   5.2639   13.600   4.7177   31.767   6.5623   30.048   6.2170 1.718742 9.039598 
1 1 1    1  -20   25 o   19.563   5.5615   5.7173   2.9757   8.2203   4.4857   3.7502   3.9767   22.867   6.9197   17.101   6.4794 5.765741 9.479716 
1 1 1    1  -19    0 o   47.180   4.2914   29.598   5.2297   38.862   6.3874   10.761   9.1086   54.055   4.5675   28.928   9.9576 25.12669 10.95523 
1 1 1    1  -19    1 o   81.624   3.4457   87.548   7.3448  101.177   9.2245   63.941   12.140   87.645   4.0301   68.805   6.8474 18.84001 7.945381 
1 1 1    1  -19    2 o  152.798   4.4380  307.985   17.709  307.985   17.709   0.0000   0.0000  152.798   4.4380  ?   ?  0.000000 4.437974 
1 1 1    1  -19    3 o   22.393   6.2244   6.8757   3.7713   5.5369   4.1406   13.393   9.1358   20.656   6.7078   31.347   9.9417 -10.69092 11.99302 
1 1 1    1  -19    4 o  106.933   3.3178  150.138   9.2654  150.070   11.585  150.260   15.434  106.742   4.1561  106.303   5.5789 0.4381561 6.956757 
1 1 1    1  -19    5 o   32.009   9.8758   14.114   9.0797   14.068   10.931   14.217   16.307   32.541   10.912   35.015   13.153 -2.474281 17.09043 
1 1 1    1  -19    6 o   82.888   3.4460   90.249   7.4593  110.307   9.6764   60.871   11.711   91.534   4.0479   67.190   6.7659 24.34361 7.884375 
1 1 1    1  -19    7 o  111.155   3.2730  162.215   9.5009  161.202   11.913  163.986   15.749  110.631   4.1234  111.233   5.4215 -0.6029205 6.811338 
1 1 1    1  -19    8 o   53.976   3.8986   38.539   5.4585   49.602   6.4990   12.045   10.057   61.233   4.0876   30.500   10.465 30.73306 11.23528 
1 1 1    1  -19    9 o  130.098   3.2439  222.253   11.021  243.271   14.601  194.419   16.803  135.879   4.1147  121.110   5.3127 14.76941 6.719785 
1 1 1    1  -19   10 o   64.256   3.4437   54.415   5.7577   53.193   6.7202   57.791   11.165   63.409   4.0799   65.434   6.6251 -2.024742 7.780580 
1 1 1    1  -19   11 o   20.000   6.6554   5.1017   4.0670   5.1017   4.0670   0.0000   0.0000   20.000   6.6554  ?   ?  0.000000 6.655397 
1 1 1    1  -19   14 o   83.706   3.8329   92.461   8.3787   95.102   11.121   88.995   12.742   84.419   5.0679   81.284   6.0459 3.135132 7.889048 
1 1 1    1  -19   15 o   92.057   3.6105  111.838   8.6798  118.839   11.648  103.097   13.016   94.541   4.7177   87.516   5.7266 7.024757 7.419604 
1 1 1    1  -19   16 o   89.116   3.6731  105.031   8.5484  103.964   11.436  106.382   12.869   88.059   4.9935   88.797   5.5777 -0.7376556 7.486371 
1 1 1    1  -19   17 o   12.576   5.8258  -3.5216   4.5435  -0.2806   5.6349  -9.5445   7.6815   16.394   7.1104   14.734   7.0487 1.659979 10.01210 
1 1 1    1  -19   18 o   31.042   6.1675   13.576   4.8236   8.2043   6.1013   22.530   7.8771   24.437   8.1526   39.467   7.9180 -15.03002 11.36482 
1 1 1    1  -19   19 o   64.199   3.8734   55.108   6.4637   58.613   8.7492   50.897   9.5907   65.640   5.1451   60.625   6.1424 5.014919 8.012561 
1 1 1    1  -19   20 o   34.403   5.4439   16.503   4.7282   17.610   6.2671   15.041   7.2037   34.844   7.1276   31.619   8.5282 3.224785 11.11453 
1 1 1    1  -19   21 o   33.730   5.1017   15.858   4.3536   20.926   5.8134   9.3859   6.5697   38.424   5.9886   25.335   8.4599 13.08816 10.36501 
1 1 1    1  -19   22 o   68.974   4.8736   65.471   8.7222   0.0000   0.0000   65.471   8.7222  ?   ?    68.974   4.8736 0.000000 4.873579 
1 1 1    1  -19   23 o   19.627   5.8938   5.5519   3.2634   4.3258   4.3614   7.1116   4.9190   18.498   6.8310   22.070   7.3182 -3.571953 10.01093 
1 1 1    1  -19   24 o   29.461   4.5335   12.174   3.3761   12.036   4.7387   12.316   4.8113   28.329   6.5379   28.647   6.5709 -0.3180122 9.269378 
1 1 1    1  -19   25 o   22.592   5.1978   7.4596   3.0029   11.550   4.2938   3.5433   4.2012   27.781   6.0866   17.220   6.6272 10.56076 8.998146 
1 1 1    1  -19   26 o   27.345   4.5648   10.675   3.1450   18.948   4.8421   4.6380   4.1361   36.140   5.2867   18.298   6.6685 17.84203 8.509944 
1 1 1    1  -18    0 o   11.829   5.1867  -0.7272   3.0691  -2.6896   3.2902   12.416   8.5151   10.759   4.9747   30.346   9.5953 -19.58707 10.80824 
1 1 1    1  -18    1 o  115.287   3.2682  174.340   9.8396  199.532   13.325  144.130   14.592  123.167   4.1426  104.289   5.3760 18.87808 6.786970 
1 1 1    1  -18    2 o   89.414   3.2579  104.856   7.6073  115.568   9.7372   88.074   12.187   93.769   3.9763   81.368   5.7729 12.40069 7.009768 
1 1 1    1  -18    3 o   55.475   3.8010   40.609   5.4735   41.003   6.5610   39.707   9.9266   55.619   4.5571   54.126   7.2014 1.492466 8.522127 
1 1 1    1  -18    4 o   89.644   3.3141  105.401   7.7586  117.612   10.005   86.984   12.288   94.590   4.0503   80.851   5.8594 13.73889 7.123023 
1 1 1    1  -18    5 o  154.633   3.3124  313.614   13.376  323.138   17.738  301.057   20.367  156.716   4.3341  151.027   5.1639 5.688583 6.741676 
1 1 1    1  -18    6 o   68.538   4.1055   61.974   7.3145   86.060   10.434   38.696   10.257   80.629   4.9794   53.327   7.5785 27.30291 9.067989 
1 1 1    1  -18    7 o  114.562   3.5124  172.236   10.508  163.988   11.908  201.276   22.343  111.686   4.0826  122.745   6.9990 -11.05885 8.102708 
1 1 1    1  -18   10 o   34.685   6.3648   16.467   5.5529   13.752   7.2206   20.396   8.6871   31.431   8.5637   38.139   8.8866 -6.708002 12.34134 
1 1 1    1  -18   11 o  103.116   3.5493  139.645   9.5580  141.223   12.903  137.726   14.228  103.455   4.7757  101.892   5.3660 1.563377 7.183414 
1 1 1    1  -18   12 o  108.818   3.4632  155.527   9.8417  170.354   13.699  139.711   14.149  113.630   4.6164  102.606   5.2982 11.02428 7.027229 
1 1 1    1  -18   13 o   94.714   3.5352  117.890   8.7442  132.270   11.876  100.862   12.923  100.116   4.5421   86.980   5.7211 13.13602 7.304941 
1 1 1    1  -18   14 o   64.817   3.9818   55.537   6.7074   60.336   8.8331   49.001   10.308   67.323   5.0610   60.190   6.6701 7.133850 8.372803 
1 1 1    1  -18   15 f   95.484   3.5304  119.948   8.8034  130.599   11.909  107.116   13.072   99.376   4.5888   89.553   5.6177 9.823051 7.253721 
1 1 1    1  -18   16 o   83.312   3.6214   91.433   7.8791   86.324   10.245   98.828   12.326   80.518   4.8956   85.952   5.5206 -5.433990 7.378626 
1 1 1    1  -18   17 o   75.488   3.6276   75.179   7.1515   70.047   9.2132   82.957   11.343   72.405   4.9013   78.573   5.5640 -6.167976 7.414902 
1 1 1    1  -18   18 o   24.679   6.9971   8.5521   4.7168   8.1514   6.1679   9.1165   7.3204   24.632   8.1960   26.139   8.9292 -1.507301 12.12043 
1 1 1    1  -18   19 o   24.292   6.7119   8.3407   4.3993   7.4137   5.6185   9.8098   7.0728   23.455   7.8233   26.582   8.7734 -3.126844 11.75492 
1 1 1    1  -18   20 o   30.295   6.0380   12.920   4.6094   9.0448   5.9073   18.951   7.3701   25.294   7.9914   36.059   8.0324 -10.76484 11.33060 
1 1 1    1  -18   21 o   57.527   3.7721   44.267   5.6355   53.718   7.7104   33.428   8.2573   62.984   4.7220   48.711   6.6660 14.27246 8.169011 
1 1 1    1  -18   22 o   62.243   3.4826   51.768   5.6382   55.585   7.6790   47.304   8.3049   63.955   4.6290   58.502   5.5005 5.452995 7.189071 
1 1 1    1  -18   23 o   11.869   5.2968  -1.0204   3.3408   3.0749   4.3609  -6.8381   5.1976   17.285   6.7238   11.889   5.7164 5.395755 8.825326 
1 1 1    1  -18   24 o   12.162   5.1920   0.2464   2.9152   1.2131   3.6678  -1.4119   4.8040   14.393   5.9631   14.005   6.2935 0.3876019 8.669916 
1 1 1    1  -18   25 o   32.356   4.2210   14.488   3.4817   16.152   4.8101   12.657   5.0460   33.464   5.7089   29.001   6.7835 4.463568 8.866068 
1 1 1    1  -18   26 o   25.136   6.3884   9.5665   4.2024   0.0000   0.0000   9.5665   4.2024  ?   ?    25.136   6.3884 0.000000 6.388423 
1 1 1    1  -17    0 o   26.415   5.7585   9.5757   3.8604   14.502   4.4993  -4.1686   7.5154   32.718   5.4582   17.102   7.7604 15.61568 9.487629 
1 1 1    1  -17    1 o   32.425   4.6738   14.117   3.8434   13.166   4.2968   17.924   8.5968   31.137   5.4845   35.824   9.1548 -4.686966 10.67196 
1 1 1    1  -17    2 o  141.355   3.2146  261.891   11.867  271.878   15.796  248.950   17.981  143.832   4.2052  137.449   5.0092 6.383026 6.540300 
1 1 1    1  -17    3 o  144.735   3.1882  274.536   12.051  266.342   15.618  286.595   18.945  142.367   4.2006  147.507   4.9180 -5.140564 6.467743 
1 1 1    1  -17    6 o  107.312   3.9916  151.225   11.186  151.225   11.186   0.0000   0.0000  107.312   3.9916  ?   ?  0.000000 3.991609 
1 1 1    1  -17    7 o  201.533   3.4913  532.656   18.375  528.507   24.576  537.917   27.671  200.395   4.6959  201.975   5.2461 -1.580276 7.040817 
1 1 1    1  -17    8 o   31.879   4.7242   13.660   3.8140   14.971   4.3843   9.5816   7.7334   33.311   5.2107   27.396   9.1784 5.914492 10.55437 
1 1 1    1  -17    9 o  112.798   3.2582  166.780   9.5979  164.592   12.896  169.499   14.371  111.875   4.4138  113.447   4.8506 -1.572296 6.558189 
1 1 1    1  -17   10 o  125.091   3.2863  205.147   10.736  205.274   14.484  204.992   15.993  124.924   4.4398  124.737   4.9095 0.1870651 6.619282 
1 1 1    1  -17   11 o   56.969   4.1115   42.868   6.0758   43.845   8.0869   41.602   9.2064   57.370   5.4636   55.651   6.4545 1.719624 8.456488 
1 1 1    1  -17   12 o   49.006   4.4648   31.861   5.6514   31.297   7.2504   32.733   9.0214   48.291   5.8698   49.066   7.2595 -0.7755585 9.335696 
1 1 1    1  -17   13 o  118.564   3.2714  184.380   10.129  191.016   13.809  176.650   14.904  120.465   4.3893  115.725   4.9315 4.739952 6.601930 
1 1 1    1  -17   14 o  106.747   3.3617  149.549   9.3716  157.626   12.800  140.215   13.759  109.377   4.4810  103.020   5.1143 6.356834 6.799666 
1 1 1    1  -17   15 o  102.326   3.3768  137.481   9.0236  134.537   12.065  141.219   13.595  100.991   4.5744  103.358   5.0365 -2.366554 6.803776 
1 1 1    1  -17   16 o  102.738   3.3578  138.641   9.0090  139.607   12.111  137.443   13.480  102.853   4.5089  101.912   5.0649 0.9409637 6.781091 
1 1 1    1  -17   17 o   53.495   4.1420   37.966   5.7414   36.518   7.6231   39.863   8.7277   52.094   5.6962   54.289   6.2714 -2.195198 8.472131 
1 1 1    1  -17   18 o   62.345   3.8393   51.452   6.2205   53.039   8.2933   49.411   9.4057   62.986   5.0852   60.491   6.0346 2.495075 7.891466 
1 1 1    1  -17   19 o   45.091   4.5847   27.271   5.3236   27.720   7.1246   26.702   8.0105   44.976   6.2333   43.773   7.2620 1.203033 9.570295 
1 1 1    1  -17   20 o   16.068   6.4411   1.8747   4.1123   2.4266   5.3612   1.0858   6.4098   18.216   7.3360   18.430   7.7760 -0.2137737 10.69031 
1 1 1    1  -17   21 o   22.601   6.6186   7.1646   4.1569   4.5125   5.4104   10.986   6.4946   20.159   7.5756   27.642   8.3176 -7.482838 11.25046 
1 1 1    1  -17   22 o   46.597   3.9882   29.155   4.8065   28.295   6.6146   30.117   6.9962   45.254   5.7251   46.642   5.8740 -1.387943 8.202514 
1 1 1    1  -17   23 o   16.691   5.9506   3.4161   3.2718   4.8677   4.2620   1.3329   5.1055   19.404   6.8039   16.693   6.9856 2.711161 9.751469 
1 1 1    1  -17   24 o  102.160   4.3380  141.104   11.573   0.0000   0.0000  141.104   11.573  ?   ?   102.160   4.3380 0.000000 4.338016 
1 1 1    1  -17   25 o   40.457   3.5469   22.114   3.7097   28.007   5.0679   15.312   5.4450   45.205   4.3465   32.228   6.6886 12.97706 7.976771 
1 1 1    1  -17   26 o   16.465   5.3524   3.7384   2.6361   4.6975   3.4948   2.4725   4.0152   18.381   6.1701   16.080   6.3916 2.301603 8.883858 
1 1 1    1  -17   27 o   36.639   4.9804   19.059   4.6420   0.0000   0.0000   19.059   4.6420  ?   ?    36.639   4.9804 0.000000 4.980404 
1 1 1    1  -16    0 o   86.912   3.1271   98.946   7.0975  104.312   9.1010   90.616   11.339   89.158   3.9087   82.769   5.2732 6.389229 6.563911 
1 1 1    1  -16    3 o   14.952   5.8661   1.7283   3.3413   0.8480   3.7901   4.7987   7.0784   14.739   6.0803   22.587   8.6238 -7.848658 10.55177 
1 1 1    1  -16    4 f  131.171   3.0647  225.307   10.498  234.001   14.087  214.449   15.744  133.539   4.0395  127.723   4.7201 5.815521 6.212656 
1 1 1    1  -16    5 o  104.917   2.9682  144.118   8.1327  139.188   10.348  152.081   13.152  103.014   3.8466  107.563   4.6821 -4.549561 6.059585 
1 1 1    1  -16    6 o   61.031   3.2540   48.932   5.1676   50.614   6.3166   45.527   8.9860   61.991   3.9220   58.435   5.9724 3.556206 7.145058 
1 1 1    1  -16    7 o   62.456   5.6072   51.836   9.0483   0.0000   0.0000   51.836   9.0483  ?   ?    62.456   5.6072 0.000000 5.607195 
1 1 1    1  -16    8 o   42.574   4.6724   24.112   5.1095   26.619   6.6354   20.461   8.0086   44.540   5.8458   38.471   8.2207 6.068653 10.08724 
1 1 1    1  -16    9 o   59.233   3.7482   46.202   5.7680   48.637   7.6244   42.945   8.8200   60.610   4.8577   56.704   6.0495 3.906017 7.758479 
1 1 1    1  -16   10 o  133.548   3.1663  233.655   11.043  233.430   14.937  233.925   16.400  133.299   4.2908  133.358   4.7089 -0.5870056E-01 6.370637 
1 1 1    1  -16   11 f   46.867   6.9977   29.762   8.3024   0.0000   0.0000   29.762   8.3024  ?   ?    46.867   6.9977 0.000000 6.997689 
1 1 1    1  -16   12 o  173.697   3.3452  395.490   15.174  388.113   20.552  404.333   22.501  171.779   4.5812  175.235   4.9167 -3.456436 6.720255 
1 1 1    1  -16   13 o  131.261   3.1417  225.775   10.770  228.407   14.805  222.817   15.695  131.821   4.3007  130.132   4.6182 1.688751 6.310587 
1 1 1    1  -16   14 o   39.776   4.8825   21.147   4.9653   22.132   6.4314   19.695   7.8122   40.412   6.2993   37.675   8.1749 2.736717 10.32043 
1 1 1    1  -16   15 o   89.297   3.3077  104.578   7.7135   95.550   9.9693  118.044   12.176   85.081   4.5028   94.490   4.9514 -9.409477 6.692648 
1 1 1    1  -16   16 o   77.765   3.4123   79.370   6.9298   79.217   9.3496   79.557   10.323   77.386   4.6478   77.443   5.1333 -0.5730438E-01 6.924841 
1 1 1    1  -16   17 o   67.990   3.6323   60.915   6.4261   62.880   8.6010   58.433   9.6681   68.848   4.8140   66.158   5.6500 2.689880 7.422724 
1 1 1    1  -16   18 o   29.011   6.1227   11.617   4.4929   10.223   5.9973   13.401   6.7829   27.228   7.9431   30.927   8.2470 -3.699255 11.45014 
1 1 1    1  -16   19 o   15.843   6.3918   1.5801   4.0779   2.3149   5.2152   0.4239   6.5416   18.118   7.2569   18.345   7.8031 -0.2269344 10.65605 
1 1 1    1  -16   20 o   62.272   3.7412   51.347   6.0559   55.756   8.3729   46.509   8.7696   64.555   5.0056   58.679   5.7986 5.876602 7.660291 
1 1 1    1  -16   21 o   13.122   5.7253  -0.5613   3.6990   0.4216   4.9583  -1.7947   5.5546   16.004   6.8002   15.329   6.8362 0.6751375 9.642421 
1 1 1    1  -16   22 o   42.818   4.0607   24.585   4.4864   25.477   5.9904   23.445   6.7704   43.162   5.4350   40.970   6.5483 2.191895 8.509951 
1 1 1    1  -16   23 o   43.629   3.9515   25.553   4.4534   26.016   5.8878   24.934   6.8082   43.571   5.2824   42.202   6.3763 1.369003 8.280158 
1 1 1    1  -16   24 o   93.118   4.3856  116.614   10.665   0.0000   0.0000  116.614   10.665  ?   ?    93.118   4.3856 0.000000 4.385585 
1 1 1    1  -16   25 o   56.169   3.1413   42.075   4.5894   37.950   5.9703   48.033   7.1753   52.821   4.3673   59.298   4.6713 -6.477242 6.394865 
1 1 1    1  -16   26 o   10.631   4.6685  -0.4296   2.4952  -1.3620   3.0457   1.4734   4.3511   10.971   4.9629   15.614   6.4840 -4.642574 8.165364 
1 1 1    1  -16   27 o   35.539   3.3829   17.102   3.1017   21.068   4.2793   12.711   4.5022   39.093   4.2607   29.447   6.0567 9.645542 7.405158 
1 1 1    1  -16   28 o   20.296   7.3741   5.8080   5.0522   5.8080   5.0522   0.0000   0.0000   20.296   7.3741  ?   ?  0.000000 7.374139 
1 1 1    1  -15    0 o  115.565   3.0086  174.817   9.0798  165.198   11.600  190.031   14.589  112.240   3.9575  120.285   4.6444 -8.044624 6.101849 
1 1 1    1  -15    1 o  112.660   3.0131  166.130   8.8650  184.181   12.153  145.600   12.960  118.524   3.9262  105.287   4.7135 13.23677 6.134501 
1 1 1    1  -15    2 o   63.959   3.2400   53.697   5.3941   63.000   6.9623   39.728   8.5316   69.220   3.8670   54.569   6.0906 14.65068 7.214511 
1 1 1    1  -15    3 o  154.686   3.1175  313.215   12.594  343.566   17.884  283.361   17.737  161.838   4.2314  146.911   4.6231 14.92715 6.267214 
1 1 1    1  -15    4 f   52.495   3.3869   36.238   4.6184   41.886   5.8311   26.731   7.5651   56.384   3.9857   44.510   6.7173 11.87397 7.810763 
1 1 1    1  -15    5 o   67.596   3.0301   59.804   5.3489   58.036   6.4673   63.631   9.5161   66.444   3.7423   69.361   5.2935 -2.916519 6.482766 
1 1 1    1  -15    6 o   91.256   4.7464  109.668   11.273   0.0000   0.0000  109.668   11.273  ?   ?    91.256   4.7464 0.000000 4.746410 
1 1 1    1  -15    7 o   81.862   4.4978   88.233   9.5787   88.233   9.5787   0.0000   0.0000   81.862   4.4978  ?   ?  0.000000 4.497795 
1 1 1    1  -15    8 o  106.863   3.0884  149.498   8.6189  158.863   11.964  139.393   12.427  110.044   4.1630  103.025   4.6189 7.018776 6.218113 
1 1 1    1  -15    9 o   61.277   3.5100   49.357   5.5936   49.078   7.2182   49.775   8.8499   60.964   4.5670   61.228   5.5966 -0.2641296 7.223551 
1 1 1    1  -15   10 o   78.490   3.1641   80.675   6.4858   75.469   8.4683   88.062   10.087   75.703   4.3011   81.724   4.7469 -6.020531 6.405678 
1 1 1    1  -15   11 o   73.345   3.2350   70.465   6.1964   74.371   8.5246   66.089   9.0227   75.129   4.3636   70.719   4.9160 4.410309 6.573331 
1 1 1    1  -15   12 o   89.216   3.1217  104.247   7.2733  106.288   10.067  102.019   10.520   89.965   4.2848   87.985   4.5944 1.980255 6.282346 
1 1 1    1  -15   13 o   59.210   3.5258   46.124   5.4272   53.677   7.4953   37.799   7.8688   63.746   4.5319   53.218   5.7533 10.52741 7.323865 
1 1 1    1  -15   14 o   22.235   6.3609   6.6994   3.8800   6.4350   4.9004   7.1436   6.3523   22.382   7.2987   24.155   8.3156 -1.773499 11.06441 
1 1 1    1  -15   15 o   90.555   3.1325  107.443   7.4081  109.141   10.200  105.549   10.777   91.132   4.2859   89.456   4.6289 1.676407 6.308374 
1 1 1    1  -15   16 o  150.002   3.1544  294.884   12.357  293.094   17.051  296.864   17.933  149.295   4.3734  150.203   4.5716 -0.9083252 6.326666 
1 1 1    1  -15   17 o   62.974   3.4638   52.190   5.6745   52.819   7.7592   51.467   8.3200   63.139   4.7403   62.237   5.1656 0.9020004 7.010982 
1 1 1    1  -15   18 o   24.986   6.2782   8.6179   4.0916   8.6400   5.6199   8.5929   5.9684   25.322   7.7625   25.410   8.0332 -0.8742332E-01 11.17088 
1 1 1    1  -15   19 o  103.639   3.1361  140.949   8.4880  150.231   12.124  132.026   11.887  106.754   4.3488  100.032   4.5504 6.721725 6.294285 
1 1 1    1  -15   20 o   60.092   3.6146   47.682   5.6461   43.554   7.6393   52.651   8.3820   57.082   5.1810   62.810   5.1555 -5.727882 7.309083 
1 1 1    1  -15   21 o   36.425   4.6976   17.876   4.3644   20.582   5.9419   14.704   6.4317   38.764   6.0685   32.255   7.7352 6.509224 9.831609 
1 1 1    1  -15   22 o   77.349   3.0792   78.800   6.2199   77.238   8.4791   80.621   9.1518   76.159   4.2805   77.724   4.5284 -1.565643 6.231302 
1 1 1    1  -15   23 o   13.381   5.4706   0.9767   3.0337   1.3563   3.9174   0.4079   4.7949   15.228   6.2201   15.696   6.6786 -0.4674263 9.126513 
1 1 1    1  -15   24 o   16.704   5.7322   3.5341   3.0173   2.5589   3.8662   5.0533   4.8256   16.380   6.3424   20.178   7.2233 -3.798073 9.612574 
1 1 1    1  -15   25 o   12.366   5.1648   0.5628   2.7833   0.1677   3.5451   1.1977   4.4939   13.351   5.7132   15.764   6.5717 -2.413196 8.707932 
1 1 1    1  -15   26 o   27.486   4.1831   10.397   2.9079   8.2097   3.6286   14.323   4.8616   23.864   5.8642   31.579   6.1161 -7.714209 8.473218 
1 1 1    1  -15   27 o   38.556   3.2624   19.998   3.2541   18.672   4.2063   21.974   5.1353   36.779   4.4713   39.644   5.0767 -2.865658 6.765071 
1 1 1    1  -15   28 o   37.469   3.1874   18.933   3.0893   19.448   4.1613   18.301   4.6110   37.491   4.3298   36.005   5.0422 1.486290 6.646096 
1 1 1    1  -14    0 o  111.140   2.9835  161.581   8.6595  165.403   11.463  156.502   13.216  112.374   3.9061  109.240   4.6325 3.134346 6.059493 
1 1 1    1  -14    1 o  121.941   2.9743  194.497   9.4717  210.896   13.015  176.030   13.811  126.897   3.9272  115.873   4.5639 11.02372 6.021003 
1 1 1    1  -14    2 o   24.405   5.5310   8.1317   3.4436   5.5009   3.9715   16.103   6.9129   20.635   6.5560   34.245   7.8919 -13.60985 10.25977 
1 1 1    1  -14    3 o   82.027   2.9484   87.998   6.3160   92.161   8.3044   82.286   9.7278   83.900   3.7901   79.079   4.7321 4.820778 6.062837 
1 1 1    1  -14    4 o  125.493   2.9070  205.963   9.5271  193.922   12.124  225.400   15.404  121.700   3.8147  131.137   4.4980 -9.436417 5.897795 
1 1 1    1  -14    5 o  195.854   4.8711  503.147   24.915   0.0000   0.0000  503.147   24.915  ?   ?   195.854   4.8711 0.000000 4.871124 
1 1 1    1  -14    6 o  163.234   3.1952  348.632   13.621  373.143   19.611  325.788   18.932  168.715   4.4510  157.625   4.5992 11.08969 6.400290 
1 1 1    1  -14    7 o  162.497   3.1674  345.508   13.441  338.545   18.253  353.758   19.868  160.703   4.3492  164.230   4.6324 -3.527847 6.354049 
1 1 1    1  -14    8 o   69.508   4.9037   63.731   8.8443   0.0000   0.0000   63.731   8.8443  ?   ?    69.508   4.9037 0.000000 4.903733 
1 1 1    1  -14    9 o   42.075   4.0794   23.422   4.4261   24.669   5.8767   21.786   6.7283   42.997   5.3492   40.122   6.6545 2.874954 8.537989 
1 1 1    1  -14   10 o   39.336   4.3658   20.546   4.4092   23.213   5.8140   16.937   6.7645   41.658   5.4769   35.107   7.5987 6.551674 9.366794 
1 1 1    1  -14   11 o  167.110   3.1777  365.597   13.868  343.531   18.368  394.852   21.149  161.805   4.3468  173.406   4.6703 -11.60068 6.380149 
1 1 1    1  -14   12 o   89.783   3.0204  105.518   7.0820  109.320   9.7120  101.201   10.349   91.295   4.0735   87.677   4.5354 3.617867 6.096176 
1 1 1    1  -14   13 o   51.524   3.6379   34.969   4.8636   37.103   6.6041   32.439   7.1893   52.911   4.8327   49.294   5.6891 3.617020 7.464661 
1 1 1    1  -14   14 o  150.829   3.0838  297.906   12.147  292.111   16.701  304.415   17.699  149.155   4.2875  152.231   4.4520 -3.076096 6.180818 
1 1 1    1  -14   15 o  193.215   3.3668  489.222   16.988  509.262   24.346  470.205   23.717  196.788   4.7374  189.072   4.8032 7.715454 6.746370 
1 1 1    1  -14   16 o  109.051   2.9768  155.741   8.4775  165.018   12.132  146.889   11.851  112.098   4.1442  105.740   4.2916 6.358292 5.965950 
1 1 1    1  -14   17 o  147.240   3.0796  284.026   11.842  290.715   16.916  277.600   16.581  148.717   4.3557  145.320   4.3692 3.396210 6.169423 
1 1 1    1  -14   18 o   67.799   3.2744   60.270   5.7976   69.762   8.3754   51.538   8.0334   72.686   4.4335   62.335   4.9764 10.35134 6.664826 
1 1 1    1  -14   19 o   55.001   3.6061   39.894   5.1510   40.968   7.1026   38.704   7.4813   55.501   4.9523   53.841   5.3932 1.659859 7.322011 
1 1 1    1  -14   20 o   68.762   3.2364   62.056   5.8118   65.529   8.2685   58.664   8.1706   70.349   4.5246   66.502   4.7355 3.847054 6.549622 
1 1 1    1  -14   21 f  114.959   3.0047  173.460   9.0206  162.273   12.392  186.072   13.157  110.896   4.2788  118.760   4.2421 -7.864243 6.025281 
1 1 1    1  -14   22 o   70.495   3.0927   65.335   5.6937   64.914   8.0250   65.763   8.0795   69.886   4.4198   70.343   4.4206 -0.4568176 6.251091 
1 1 1    1  -14   23 o  139.545   3.0273  256.418   11.032  254.960   15.600  257.876   15.603  138.552   4.3115  139.355   4.2875 -0.8031311 6.080445 
1 1 1    1  -14   24 o   11.113   4.8069  -0.2336   2.5614  -0.3277   3.3986  -0.1099   3.8972   12.730   5.5216   13.823   5.9541 -1.092466 8.120303 
1 1 1    1  -14   25 o   40.757   3.5090   22.199   3.6986   23.634   5.2932   20.830   5.1702   41.603   4.9704   38.938   5.2154 2.664520 7.204467 
1 1 1    1  -14   26 o   39.037   3.4723   20.442   3.5029   19.676   4.7706   21.338   5.1600   37.783   4.9542   39.287   5.1536 -1.504204 7.148732 
1 1 1    1  -14   27 o   30.485   3.6893   12.623   2.8774   10.826   3.6793   15.451   4.6170   27.651   5.2879   33.051   5.5456 -5.400137 7.662631 
1 1 1    1  -14   28 o   21.790   4.5430   6.7034   2.5014   6.4428   3.2630   7.0748   3.8954   21.075   5.7630   21.974   6.3991 -0.8989677 8.611679 
1 1 1    1  -13    0 o  187.189   3.3044  458.221   16.153  471.579   22.538  444.111   23.164  189.771   4.5476  184.130   4.8172 5.641541 6.624662 
1 1 1    1  -13    1 o   29.715   5.0864   11.893   3.8053   10.927   4.4584   14.482   7.3026   28.312   6.2016   32.555   8.4984 -4.242985 10.52056 
1 1 1    1  -13    2 o  133.831   2.9182  234.123   10.199  225.403   13.318  246.492   15.861  131.260   3.8851  137.224   4.4259 -5.964142 5.889191 
1 1 1    1  -13    3 o   76.992   2.9768   77.489   5.9853   76.253   7.5645   79.559   9.7876   76.349   3.7939   77.794   4.8417 -1.444565 6.151045 
1 1 1    1  -13    4 o   79.271   3.2281   82.161   6.6827   87.584   9.1972   76.096   9.7265   81.689   4.3267   76.065   4.9228 5.623924 6.553941 
1 1 1    1  -13    5 o  287.200   4.1368  1079.46   31.027  1065.74   42.904  1094.50   44.924  285.069   5.7630  288.847   5.9554 -3.777710 8.287313 
1 1 1    1  -13    6 o  130.479   3.0066  222.579   10.245  226.305   14.116  218.433   14.893  131.495   4.1106  129.164   4.4150 2.330429 6.032374 
1 1 1    1  -13    7 o  174.001   3.1935  395.934   14.511  399.164   20.260  392.532   20.795  174.586   4.4436  173.112   4.5998 1.474350 6.395577 
1 1 1    1  -13    8 o  264.154   5.5005  915.553   37.945  915.553   37.945   0.0000   0.0000  264.154   5.5005  ?   ?  0.000000 5.500483 
1 1 1    1  -13    9 o  119.161   2.9514  185.695   9.1844  192.821   12.876  178.314   13.104  121.342   4.0633  116.668   4.3010 4.674324 5.916820 
1 1 1    1  -13   11 o  213.304   3.4692  595.662   19.325  583.621   26.510  609.316   28.231  210.883   4.8136  215.428   5.0179 -4.545395 6.953428 
1 1 1    1  -13   12 o   92.036   2.9037  110.829   6.9791  116.061   9.7627  105.360   9.9809   94.102   3.9726   89.633   4.2639 4.468605 5.827743 
1 1 1    1  -13   13 o   91.803   2.9266  110.285   7.0165  110.125   9.7297  110.457   10.128   91.645   4.0654   91.767   4.2261 -0.1226578 5.864010 
1 1 1    1  -13   14 o   99.585   2.8508  129.776   7.4139  121.177   10.007  140.238   11.039   96.129   3.9861  103.402   4.0878 -7.273155 5.709588 
1 1 1    1  -13   15 o  124.879   2.9097  204.130   9.4892  210.608   13.374  197.561   13.466  126.701   4.0418  122.690   4.2029 4.010910 5.830975 
1 1 1    1  -13   16 o  119.933   2.8901  188.300   9.0520  192.246   12.821  184.379   12.782  121.033   4.0564  118.520   4.1295 2.513023 5.788535 
1 1 1    1  -13   17 o  168.751   3.1380  373.015   13.829  398.671   20.371  351.088   18.833  174.174   4.4786  163.465   4.4117 10.70874 6.286592 
1 1 1    1  -13   18 o  103.857   2.8872  141.244   7.8308  150.536   11.441  133.053   10.741  107.066   4.0917  100.658   4.0861 6.408241 5.782574 
1 1 1    1  -13   19 o  104.829   2.9074  143.949   7.9595  151.714   11.544  136.914   10.989  107.449   4.1141  102.072   4.1224 5.376801 5.824125 
1 1 1    1  -13   20 o  179.364   3.2519  422.005   15.232  435.399   21.974  409.616   21.134  181.764   4.6292  176.314   4.5899 5.450211 6.518896 
1 1 1    1  -13   21 o   70.003   3.0238   64.273   5.5280   63.012   7.7782   65.560   7.8579   69.019   4.3374   70.414   4.2937 -1.395882 6.103193 
1 1 1    1  -13   22 o   77.484   2.8963   78.778   5.8606   83.666   8.4779   74.303   8.1107   79.557   4.0944   74.946   4.1603 4.611153 5.837160 
1 1 1    1  -13   23 o  145.615   3.0091  278.735   11.443  270.427   16.003  287.428   16.369  142.937   4.2871  147.377   4.2530 -4.440353 6.038856 
1 1 1    1  -13   24 o  108.641   2.8588  155.321   8.1108  154.361   11.546  156.257   11.396  107.864   4.0990  108.557   4.0198 -0.6930313 5.741084 
1 1 1    1  -13   25 o   48.706   3.1238   31.448   3.9524   28.028   5.6113   34.815   5.5682   45.501   4.7943   50.952   4.2227 -5.450935 6.388762 
1 1 1    1  -13   26 o   47.240   3.0676   29.641   3.7640   24.518   5.1087   35.724   5.5669   42.454   4.6859   51.528   4.1727 -9.073479 6.274480 
1 1 1    1  -13   27 o   21.725   4.7591   6.6328   2.6254   6.9719   3.4829   6.1867   3.9953   22.060   5.9215   20.949   6.5655 1.111210 8.841388 
1 1 1    1  -13   28 o   17.339   4.9041   4.2391   2.3200   1.8978   2.8863   8.5131   3.8997   14.066   5.4706   24.151   6.1627 -10.08524 8.240499 
1 1 1    1  -13   29 o   16.632   4.8412   3.9081   2.2301   4.6744   2.8974   2.7944   3.4930   18.137   5.5759   15.873   6.0585 2.264510 8.233885 
1 1 1    1  -12    0 o   98.829   4.6557  127.781   12.016   0.0000   0.0000  127.781   12.016  ?   ?    98.829   4.6557 0.000000 4.655749 
1 1 1    1  -12    1 o  312.657   4.3682  1278.50   35.667  1392.35   54.175  1191.41   47.386  325.986   6.3637  301.601   6.0161 24.38470 8.757304 
1 1 1    1  -12    2 o  208.403   3.3730  567.650   18.358  558.962   24.819  578.145   27.279  206.719   4.5973  210.205   4.9692 -3.486313 6.769687 
1 1 1    1  -12    3 o  208.986   3.4631  570.858   18.901  596.405   27.303  547.349   26.191  213.506   4.8967  204.536   4.9033 8.969772 6.929610 
1 1 1    1  -12    4 o  175.072   3.1993  400.564   14.627  388.193   19.866  415.213   21.618  172.281   4.4154  178.161   4.6463 -5.879333 6.409650 
1 1 1    1  -12    5 o  200.676   3.3614  526.353   17.616  561.927   25.739  495.004   24.162  207.245   4.7557  194.513   4.7565 12.73219 6.726119 
1 1 1    1  -12    6 o  180.278   3.1832  424.771   14.987  407.851   20.276  445.147   22.251  176.576   4.3969  184.456   4.6191 -7.879883 6.377189 
1 1 1    1  -12    7 o  280.806   4.0506  1031.32   29.704  1069.96   43.228  996.757   40.886  285.771   5.7923  275.841   5.6757 9.930786 8.109535 
1 1 1    1  -12    8 o   44.078   4.1009   25.635   4.6664   23.179   6.2472   28.736   7.0184   41.641   5.9107   46.449   5.9205 -4.808235 8.365870 
1 1 1    1  -12    9 o  101.573   4.2384  135.025   11.243   0.0000   0.0000  135.025   11.243  ?   ?   101.573   4.2384 0.000000 4.238388 
1 1 1    1  -12   11 o  147.973   2.9690  286.331   11.473  284.879   15.884  287.914   16.590  147.497   4.1238  148.264   4.2847 -0.7670746 5.946801 
1 1 1    1  -12   12 o  195.673   3.2710  500.979   16.715  496.751   23.260  505.492   24.036  194.654   4.5757  196.339   4.6876 -1.685623 6.550672 
1 1 1    1  -12   13 o  117.081   2.8167  179.305   8.6123  173.590   11.788  185.847   12.613  115.107   3.9215  119.087   4.0556 -3.980293 5.641409 
1 1 1    1  -12   14 o  256.297   3.8034  860.714   25.457  846.339   35.229  876.424   36.827  253.729   5.3166  258.151   5.4626 -4.421768 7.622761 
1 1 1    1  -12   15 o   64.230   2.9837   53.992   5.0047   56.527   7.0720   51.448   7.0836   65.521   4.1545   62.466   4.3697 3.054222 6.029493 
1 1 1    1  -12   16 f  133.872   2.8669  234.556   10.023  226.974   13.829  242.945   14.547  131.544   4.0256  136.083   4.0933 -4.539063 5.741127 
1 1 1    1  -12   17 o  123.349   2.8521  199.153   9.1875  198.791   13.021  199.511   12.965  123.085   4.0510  123.311   4.0260 -0.2262878 5.711275 
1 1 1    1  -12   18 o   34.726   3.8820   16.015   3.4603   13.415   4.8283   18.762   4.9617   31.345   6.1181   37.393   5.2235 -6.048903 8.044593 
1 1 1    1  -12   19 o  124.974   2.8425  204.494   9.2771  209.651   13.268  199.561   12.977  126.368   4.0204  123.288   4.0304 3.080215 5.692729 
1 1 1    1  -12   20 o   84.830   2.8103   94.244   6.2257  101.969   9.0483   87.299   8.5794   88.113   3.9322   81.517   4.0301 6.596130 5.630599 
1 1 1    1  -12   21 o   75.915   2.8588   75.519   5.6677   72.879   7.9941   78.186   8.0366   74.321   4.1351   77.010   4.0099 -2.689537 5.760082 
1 1 1    1  -12   22 o  105.609   2.8129  146.217   7.7581  154.523   11.405  139.062   10.585  108.341   4.0308  102.797   3.9427 5.544701 5.638498 
1 1 1    1  -12   23 o   91.046   2.7998  108.760   6.6569  120.880   10.053   99.295   8.8838   95.741   4.0206   86.795   3.9193 8.946793 5.614861 
1 1 1    1  -12   24 o   82.261   2.8055   88.922   6.0270   90.456   8.7062   87.511   8.3518   82.690   4.0317   81.358   3.9308 1.331245 5.630786 
1 1 1    1  -12   25 o   88.553   2.7743  103.190   6.4157  104.060   9.2458  102.383   8.9098   88.557   3.9979   87.881   3.8822 0.6766815 5.572643 
1 1 1    1  -12   26 o   45.103   3.1437   27.011   3.6797   23.773   5.0514   30.670   5.3710   41.863   4.7018   47.727   4.3573 -5.863491 6.410369 
1 1 1    1  -12   27 o   38.282   3.2711   19.586   3.2389   18.835   4.5556   20.353   4.6058   37.046   4.8232   38.588   4.6652 -1.541851 6.710292 
1 1 1    1  -12   28 o   21.459   4.8172   6.5017   2.6335   7.8832   3.6382   4.9812   3.8168   23.373   5.9462   19.158   6.4480 4.215189 8.771177 
1 1 1    1  -12   29 o   51.871   4.2625   36.744   5.7230   0.0000   0.0000   36.744   5.7230  ?   ?    51.871   4.2625 0.000000 4.262488 
1 1 1    1  -11    0 f  353.020   4.7760  1629.70   44.031  1566.93   59.099  1708.02   66.010  345.930   6.5418  361.095   6.9999 -15.16547 9.580954 
1 1 1    1  -11    1 o  182.618   3.2109  435.748   15.313  452.032   21.401  418.663   21.921  185.946   4.4071  178.936   4.6910 7.009415 6.436454 
1 1 1    1  -11    2 o  239.156   3.6651  747.464   22.891  738.389   31.696  757.358   33.094  237.606   5.1080  240.627   5.2664 -3.020432 7.336714 
1 1 1    1  -11    3 o  283.881   4.0633  1053.38   30.124  1056.27   42.430  1050.43   42.775  284.128   5.7182  283.335   5.7808 0.7929382 8.131184 
1 1 1    1  -11    4 o  174.678   3.1451  398.670   14.347  385.240   19.474  414.613   21.218  171.662   4.3439  178.076   4.5624 -6.413193 6.299670 
1 1 1    1  -11    5 o  119.028   2.8995  185.098   9.0131  193.507   12.606  176.302   12.892  121.673   3.9671  116.130   4.2510 5.543541 5.814526 
1 1 1    1  -11    6 o  127.616   2.9113  212.775   9.7027  207.556   13.272  218.767   14.221  126.008   4.0331  129.360   4.2095 -3.352081 5.829682 
1 1 1    1  -11    7 o  262.198   3.8305  898.635   26.229  903.540   37.017  893.690   37.170  262.777   5.3942  261.335   5.4463 1.441681 7.665440 
1 1 1    1  -11    8 o  268.170   3.8851  940.154   27.209  924.798   37.614  957.009   39.407  265.822   5.4183  270.393   5.5807 -4.570740 7.778291 
1 1 1    1  -11    9 o  251.169   5.2349  825.753   34.338  825.753   34.338   0.0000   0.0000  251.169   5.2349  ?   ?  0.000000 5.234930 
1 1 1    1  -11   10 o  136.290   2.8872  242.758   10.276  237.301   14.080  248.977   15.032  134.696   4.0028  137.960   4.1721 -3.264114 5.781795 
1 1 1    1  -11   11 o  113.371   2.8100  167.995   8.3196  170.730   11.638  165.137   11.897  114.239   3.9011  112.343   4.0552 1.895546 5.626983 
1 1 1    1  -11   25 o   43.530   3.6450   25.207   4.1056   29.015   5.3194   19.598   6.4567   46.530   4.4312   37.437   6.8569 9.093212 8.164048 
1 1 1    1  -11   26 o   63.093   2.7740   52.420   4.5706   53.585   6.4982   51.280   6.4301   63.402   3.9441   62.002   3.9924 1.399921 5.612056 
1 1 1    1  -11   27 o   39.267   3.1615   20.532   3.2145   19.983   4.4721   21.119   4.6238   38.340   4.5556   39.420   4.5766 -1.080486 6.457473 
1 1 1    1  -11   28 o   32.386   3.5885   14.153   2.9840   16.112   4.4350   12.534   4.0334   34.039   5.1500   29.865   5.3688 4.173683 7.439581 
1 1 1    1  -11   29 o   30.870   3.6904   12.957   2.9162   12.248   3.9958   13.764   4.2656   29.365   5.4098   31.157   5.4402 -1.792500 7.672180 
1 1 1    1  -11   30 f   58.351   4.3695   46.741   6.6102   0.0000   0.0000   46.741   6.6102  ?   ?    58.351   4.3695 0.000000 4.369538 
1 1 1    1  -10    0 o   89.091   2.7892  103.686   6.4894   93.418   8.3675  119.182   10.279   84.550   3.7896   95.493   4.1220 -10.94344 5.599227 
1 1 1    1  -10    1 o  236.456   3.5806  730.570   22.111  727.077   30.882  734.244   31.671  235.813   5.0147  236.966   5.1179 -1.152863 7.165183 
1 1 1    1  -10    2 o  314.037   4.3130  1288.99   35.371  1272.85   49.083  1306.44   51.018  311.918   6.0256  315.992   6.1824 -4.073456 8.633043 
1 1 1    1  -10    3 o  198.335   3.2181  513.923   16.668  519.706   23.499  508.068   23.646  199.395   4.5128  197.146   4.5927 2.248962 6.438863 
1 1 1    1  -10    4 o  258.924   3.7479  876.061   25.343  900.030   36.497  853.744   35.217  262.343   5.3272  255.512   5.2777 6.831161 7.498904 
1 1 1    1  -10    5 o  153.815   2.8849  309.070   11.589  313.438   16.351  304.662   16.426  154.865   4.0431  152.678   4.1197 2.186035 5.772216 
1 1 1    1  -10    6 o  248.878   3.6593  809.397   23.784  819.193   33.779  799.766   33.494  250.287   5.1679  247.300   5.1862 2.986832 7.321436 
1 1 1    1  -10   11 o  157.804   2.9341  325.417   12.092  338.206   17.439  313.576   16.780  160.812   4.1525  154.846   4.1496 5.966049 5.870429 
1 1 1    1  -10   12 o   15.036   5.6869   2.1097   3.0599   4.2882   4.2102  -0.3294   4.4549   19.271   6.7621   14.878   6.3866 4.393002 9.301322 
1 1 1    1  -10   13 o  229.239   4.9563  688.519   29.672   0.0000   0.0000  688.519   29.672  ?   ?   229.239   4.9563 0.000000 4.956296 
1 1 1    1  -10   14 o   19.485   5.2921   5.1434   2.7626   2.6864   3.6961   8.2537   4.1585   16.669   6.2620   24.605   6.4082 -7.936045 8.959792 
1 1 1    1  -10   15 o  160.107   2.9203  335.298   12.210  323.423   16.860  348.397   17.708  157.113   4.1090  163.060   4.1583 -5.946701 5.846014 
1 1 1    1  -10   16 o  165.686   2.9768  359.189   12.881  364.661   18.455  353.991   17.986  166.769   4.2374  164.318   4.1913 2.450745 5.960128 
1 1 1    1  -10   17 o  237.083   3.5981  736.324   22.277  721.193   30.959  752.571   32.081  234.266   5.0604  239.286   5.1337 -5.019867 7.208511 
1 1 1    1  -10   18 o  112.081   2.6725  164.357   7.8223  162.955   10.977  165.803   11.150  111.493   3.7701  112.460   3.7964 -0.9670715 5.350318 
1 1 1    1  -10   19 o  151.108   2.9005  298.895   11.446  305.828   16.499  292.462   15.893  152.654   4.1386  149.292   4.0763 3.361908 5.808980 
1 1 1    1  -10   20 o  128.382   2.7798  215.744   9.3198  219.395   13.430  212.352   12.944  129.299   3.9772  127.219   3.8961 2.079407 5.567534 
1 1 1    1  -10   21 o  129.592   4.2664  220.689   14.439  230.101   21.315  212.707   19.629  131.865   6.1895  126.853   5.9251 5.011742 8.568348 
1 1 1    1  -10   26 o   84.792   2.7323   94.582   6.0503   95.623   8.6926   93.604   8.4264   84.924   3.9195   84.048   3.8390 0.8755493 5.486370 
1 1 1    1  -10   27 o   33.884   3.4961   15.372   3.0492   16.351   4.3747   14.446   4.2524   34.537   4.9955   32.359   5.2088 2.177223 7.217136 
1 1 1    1  -10   28 o   63.482   2.7724   53.256   4.5961   47.024   6.4044   59.874   6.5999   59.071   4.1785   66.864   3.7953 -7.792389 5.644803 
1 1 1    1  -10   29 o   45.050   3.0972   27.106   3.6217   23.532   4.8336   31.680   5.4686   41.425   4.5425   48.199   4.3927 -6.773773 6.319036 
1 1 1    1  -10   30 o   21.713   4.7022   6.6860   2.5892   7.1549   3.4306   6.0653   3.9467   22.165   5.8435   20.545   6.5364 1.620020 8.767641 
1 1 1    1   -9    0 o  231.480   3.5296  700.114   21.337  750.376   31.918  659.505   28.689  239.561   5.1018  224.600   4.8912 14.96124 7.067666 
1 1 1    1   -9    1 o  383.250   5.0355  1920.45   50.398  1943.95   72.002  1897.87   70.567  385.330   7.1552  380.744   7.0970 4.586304 10.07789 
1 1 1    1   -9    2 o  303.751   4.1754  1205.85   33.122  1181.01   45.636  1233.50   48.147  300.478   5.8157  307.065   6.0040 -6.587128 8.358853 
1 1 1    1   -9    5 o   53.778   4.3152   38.042   6.0093   34.474   8.1574   42.276   8.8862   50.952   6.2624   56.519   6.1181 -5.567608 8.754920 
1 1 1    1   -9    6 o  144.301   2.7291  271.997   10.285  276.698   14.564  267.322   14.526  145.517   3.8323  143.029   3.8888 2.488281 5.459782 
1 1 1    1   -9    7 o  160.334   2.8328  335.809   11.861  327.707   16.359  344.789   17.223  158.358   3.9558  162.429   4.0601 -4.071274 5.668612 
1 1 1    1   -9    8 o  207.909   3.2418  564.747   17.602  566.808   24.851  562.673   24.933  208.231   4.5699  207.468   4.6019 0.7626343 6.485506 
1 1 1    1   -9    9 o  174.874   2.9776  399.512   13.598  395.951   19.044  403.216   19.423  174.050   4.1898  175.637   4.2346 -1.587524 5.956990 
1 1 1    1   -9   10 o  309.537   6.0003  1253.89   48.504  1253.89   48.504   0.0000   0.0000  309.537   6.0003  ?   ?  0.000000 6.000317 
1 1 1    1   -9   11 f  193.164   3.1394  487.552   15.837  493.051   22.530  482.181   22.266  194.183   4.4427  192.030   4.4399 2.152237 6.280969 
1 1 1    1   -9   12 o  136.241   2.7489  242.525   9.7805  231.926   13.441  254.454   14.259  133.189   3.8643  139.505   3.9137 -6.316620 5.500027 
1 1 1    1   -9   13 o  269.302   5.4627  950.046   38.419  950.046   38.419   0.0000   0.0000  269.302   5.4627  ?   ?  0.000000 5.462694 
1 1 1    1   -9   14 o  190.860   4.4250  476.930   22.056   0.0000   0.0000  476.930   22.056  ?   ?   190.860   4.4250 0.000000 4.424967 
1 1 1    1   -9   15 o   84.187   2.5729   92.649   5.6567   92.199   8.0464   93.090   7.9540   83.933   3.6709   84.341   3.6112 -0.4078369 5.149443 
1 1 1    1   -9   16 o   40.859   3.0841   21.965   3.2666   20.836   4.6793   23.039   4.5622   39.595   4.6117   41.714   4.2472 -2.118938 6.269494 
1 1 1    1   -9   17 o  317.515   4.3685  1322.26   36.223  1343.49   52.124  1302.43   50.376  319.315   6.2506  314.450   6.1345 4.865326 8.757963 
1 1 1    1   -9   18 o   69.996   2.5917   64.085   4.7376   61.764   6.7259   66.371   6.6744   68.548   3.7717   71.085   3.6071 -2.537430 5.218898 
1 1 1    1   -9   19 o  135.663   2.7631  240.831   9.7892  244.184   14.042  237.660   13.655  136.454   3.9404  134.626   3.8838 1.827057 5.532638 
1 1 1    1   -9   20 o  123.334   2.7294  199.068   8.7912  196.090   12.489  201.992   12.377  122.263   3.9116  124.103   3.8188 -1.839775 5.466578 
1 1 1    1   -9   21 o  155.708   2.9238  317.463   11.889  327.570   17.315  308.447   16.354  157.934   4.1982  153.278   4.0855 4.655960 5.857947 
1 1 1    1   -9   22 o   27.608   4.1150   10.231   2.8762   13.593   4.1860   7.2252   3.9587   31.695   5.2404   23.002   6.3713 8.692730 8.249550 
1 1 1    1   -9   26 o   71.010   2.7254   66.294   5.0542   71.197   7.4572   62.127   6.8739   73.225   3.9138   68.403   3.8637 4.821899 5.499636 
1 1 1    1   -9   27 o   57.532   3.9757   44.190   5.9367   0.0000   0.0000   44.190   5.9367  ?   ?    57.532   3.9757 0.000000 3.975688 
1 1 1    1   -9   28 o   22.989   4.4201   7.3151   2.5573   6.9738   3.4938   7.7090   3.7533   22.167   5.9226   23.260   6.1026 -1.092930 8.504025 
1 1 1    1   -9   29 o   39.423   3.1560   20.782   3.2220   22.006   4.4146   19.386   4.7132   40.195   4.2710   37.439   4.9413 2.756355 6.531271 
1 1 1    1   -9   30 o   19.235   4.9077   5.2671   2.4733   5.8636   3.2932   4.4955   3.7457   20.194   5.8846   18.364   6.3819 1.829647 8.680833 
1 1 1    1   -9   31 o   16.690   6.9687   1.8968   5.0650   1.8968   5.0650   0.0000   0.0000   16.690   6.9687  ?   ?  0.000000 6.968732 
1 1 1    1   -8    3 o  174.703   2.8997  398.768   13.230  427.936   19.634  374.512   17.905  180.923   4.1554  169.259   4.0506 11.66451 5.803027 
1 1 1    1   -8    4 o  196.486   3.0828  504.423   15.819  493.932   21.867  515.941   22.912  194.375   4.3078  198.652   4.4165 -4.277176 6.169487 
1 1 1    1   -8    5 o  173.841   2.8766  394.803   13.060  383.342   17.941  407.720   19.046  171.260   4.0115  176.617   4.1294 -5.356522 5.757075 
1 1 1    1   -8    6 o  120.392   3.6031  189.389   11.328   0.0000   0.0000  189.389   11.328  ?   ?   120.392   3.6031 0.000000 3.603056 
1 1 1    1   -8    7 o  263.714   3.7220  908.708   25.633  892.361   35.488  926.539   37.065  261.247   5.2016  266.194   5.3318 -4.947021 7.448797 
1 1 1    1   -8    8 o  241.995   3.5153  765.130   22.216  783.640   32.082  748.076   30.794  244.829   5.0177  239.214   4.9294 5.614883 7.033876 
1 1 1    1   -8    9 o  321.128   4.3395  1347.82   36.393  1343.11   51.339  1352.58   51.596  320.414   6.1354  321.541   6.1445 -1.127197 8.683220 
1 1 1    1   -8   13 o   45.443   4.3060   27.249   5.0492   0.0000   0.0000   27.249   5.0492  ?   ?    45.443   4.3060 0.000000 4.306045 
1 1 1    1   -8   14 o  291.306   4.0516  1110.09   30.822  1117.44   43.904  1102.94   43.281  291.997   5.7575  290.104   5.7128 1.893005 8.110785 
1 1 1    1   -8   15 o  147.296   3.9340  283.925   15.133   0.0000   0.0000  283.925   15.133  ?   ?   147.296   3.9340 0.000000 3.933967 
1 1 1    1   -8   16 o  192.154   3.1302  482.982   15.708  496.146   22.750  470.988   21.715  194.576   4.4770  189.592   4.3859 4.983459 6.267329 
1 1 1    1   -8   17 o  253.514   3.6996  841.688   24.494  834.754   34.444  848.781   34.838  252.096   5.2318  254.200   5.2479 -2.104660 7.410271 
1 1 1    1   -8   18 o  274.284   3.9210  985.967   28.086  964.809   38.951  1008.88   40.535  270.843   5.5069  276.923   5.6050 -6.080688 7.857637 
1 1 1    1   -8   19 o  149.415   2.8180  292.132   10.996  283.205   15.325  301.603   15.786  146.958   3.9932  151.657   3.9857 -4.699432 5.641955 
1 1 1    1   -8   20 o  198.468   4.5769  517.452   23.722  517.452   23.722   0.0000   0.0000  198.468   4.5769  ?   ?  0.000000 4.576936 
1 1 1    1   -8   21 o  153.789   2.8830  309.631   11.579  304.095   16.307  315.260   16.444  152.206   4.1024  154.983   4.0627 -2.776886 5.773691 
1 1 1    1   -8   22 o  164.794   2.9753  355.703   12.805  367.787   18.741  345.122   17.536  167.291   4.2896  162.089   4.1428 5.201889 5.963537 
1 1 1    1   -8   25 o   72.846   3.6790   70.049   6.9763   78.374   9.9162   61.890   9.8167   76.730   4.9755   67.974   5.5792 8.755287 7.475467 
1 1 1    1   -8   26 o   91.512   2.7196  110.041   6.4995  116.736   9.5338  104.227   8.8840   93.948   3.8858   88.787   3.8315 5.160721 5.457113 
1 1 1    1   -8   27 o   49.167   2.9504   31.971   3.7708   35.046   5.5773   29.383   5.1177   51.159   4.2119   46.810   4.2322 4.349674 5.970937 
1 1 1    1   -8   28 o   46.462   3.0215   28.647   3.6462   30.933   5.1874   26.414   5.1263   47.946   4.1848   44.172   4.5070 3.773750 6.150220 
1 1 1    1   -8   29 o   92.462   3.9125  114.535   9.4474   0.0000   0.0000  114.535   9.4474  ?   ?    92.462   3.9125 0.000000 3.912479 
1 1 1    1   -8   30 o   40.660   3.2805   22.201   3.4538   15.931   4.5377   30.836   5.3249   33.606   5.3498   47.504   4.3403 -13.89755 6.888989 
1 1 1    1   -8   31 o   20.054   5.3161   5.8213   2.8292   8.4983   3.9937   3.1243   4.0086   23.911   6.3054   16.773   6.4683 7.137869 9.033104 
1 1 1    1   -7    0 o  136.558   2.5743  243.670   9.1808  258.746   13.358  230.172   12.639  140.671   3.6361  132.676   3.6478 7.995148 5.150510 
1 1 1    1   -7    1 o  129.005   2.5054  217.454   8.4406  216.430   11.777  218.537   12.103  128.659   3.5051  129.280   3.5849 -0.6209564 5.013717 
1 1 1    1   -7    2 o  228.830   3.3437  684.554   19.982  709.089   29.119  662.721   27.469  232.749   4.7907  225.024   4.6744 7.725311 6.693315 
1 1 1    1   -7    3 o  122.882   2.4620  197.294   7.9009  211.520   11.553  184.796   10.829  127.196   3.4781  118.890   3.4878 8.306892 4.925604 
1 1 1    1   -7    4 o  125.209   2.4686  204.826   8.0720  219.978   11.845  191.688   11.030  129.719   3.4965  121.091   3.4878 8.627548 4.938670 
1 1 1    1   -7    5 o  111.194   3.3845  161.604   9.8281   0.0000   0.0000  161.604   9.8281  ?   ?   111.194   3.3845 0.000000 3.384477 
1 1 1    1   -7    6 o  174.984   2.8508  400.052   13.027  398.603   18.348  401.525   18.500  174.616   4.0235  175.254   4.0422 -0.6379395 5.703337 
1 1 1    1   -7    7 o  246.520   3.5247  794.125   22.692  793.166   32.039  795.091   32.143  246.281   4.9814  246.579   4.9916 -0.2978821 7.051992 
1 1 1    1   -7    8 o  181.227   4.1472  429.227   19.628   0.0000   0.0000  429.227   19.628  ?   ?   181.227   4.1472 0.000000 4.147224 
1 1 1    1   -7    9 o  376.886   4.9266  1856.89   48.490  1878.99   69.419  1835.83   67.763  378.897   7.0155  374.532   6.9280 4.365845 9.859742 
1 1 1    1   -7   11 o  182.574   4.2249  435.669   20.144   0.0000   0.0000  435.669   20.144  ?   ?   182.574   4.2249 0.000000 4.224904 
1 1 1    1   -7   12 o  189.814   3.0668  470.721   15.202  500.387   22.582  446.135   20.558  195.644   4.4198  184.742   4.2611 10.90242 6.139352 
1 1 1    1   -7   13 f  204.959   3.2113  548.931   17.189  556.406   24.627  541.830   24.002  206.272   4.5717  203.556   4.5151 2.715897 6.425506 
1 1 1    1   -7   14 o  242.615   3.5485  769.490   22.483  771.169   31.868  767.825   31.724  242.739   5.0272  242.213   5.0152 0.5255890 7.101056 
1 1 1    1   -7   15 o   60.256   2.6126   47.449   4.1111   44.436   5.7932   50.506   5.8350   58.158   3.8359   62.038   3.6172 -3.880188 5.272436 
1 1 1    1   -7   16 o  185.368   3.0595  449.336   14.811  443.563   20.827  455.243   21.067  184.037   4.3333  186.445   4.3267 -2.408096 6.123560 
1 1 1    1   -7   17 o   89.546   3.5386  104.960   8.2752   0.0000   0.0000  104.960   8.2752  ?   ?    89.546   3.5386 0.000000 3.538649 
1 1 1    1   -7   18 o   83.150   2.5193   90.409   5.4705   91.098   7.8528   89.760   7.6253   83.403   3.6054   82.793   3.5267 0.6096954 5.043428 
1 1 1    1   -7   19 o  134.148   2.7149  235.419   9.5110  235.837   13.611  235.020   13.296  134.135   3.8855  133.914   3.8018 0.2217560 5.436106 
1 1 1    1   -7   20 o   27.949   3.6428   10.409   2.5957   16.975   4.0184   5.7080   3.4002   35.693   4.4043   20.597   5.9729 15.09587 7.421173 
1 1 1    1   -7   21 o   82.760   2.5629   89.612   5.5392   91.189   7.9159   88.099   7.7540   83.402   3.6344   81.978   3.6219 1.424377 5.130944 
1 1 1    1   -7   22 o   43.964   3.0476   25.436   3.4775   23.462   4.9574   27.348   4.8794   41.997   4.5950   45.449   4.1571 -3.451141 6.196365 
1 1 1    1   -7   25 o   19.255   4.9355   5.0949   2.4933   7.4589   3.4966   2.6495   3.5564   23.227   5.7859   16.309   6.1394 6.918203 8.436206 
1 1 1    1   -7   26 o   45.219   3.0088   27.007   3.5328   29.272   4.9364   24.630   5.0580   46.869   4.0736   42.841   4.5926 4.028385 6.138841 
1 1 1    1   -7   27 o   47.267   3.0232   29.562   3.7122   35.068   5.4712   24.865   5.0534   51.223   4.1250   42.954   4.5753 8.268684 6.160306 
1 1 1    1   -7   28 o   84.620   3.9485   95.355   8.7257   0.0000   0.0000   95.355   8.7257  ?   ?    84.620   3.9485 0.000000 3.948504 
1 1 1    1   -7   29 o   19.407   5.0573   5.3092   2.5890   7.0563   3.5403   3.3006   3.7959   22.219   5.9726   17.059   6.3582 5.160376 8.723437 
1 1 1    1   -7   30 o   73.936   4.1129   74.013   7.9100   0.0000   0.0000   74.013   7.9100  ?   ?    73.936   4.1129 0.000000 4.112886 
1 1 1    1   -7   31 o   10.889   4.7475  -0.2414   2.5393  -1.4710   3.5241   1.0863   3.6619   11.787   5.3348   14.219   5.9302 -2.431672 7.976693 
1 1 1    1   -6    0 o  238.966   3.4253  746.567   21.376  725.434   29.314  770.568   31.239  235.424   4.7679  242.618   4.9304 -7.193268 6.858687 
1 1 1    1   -6    1 o  324.751   4.3199  1379.75   36.637  1436.21   53.970  1331.49   49.894  330.984   6.2439  318.739   5.9941 12.24506 8.655335 
1 1 1    1   -6    3 o   92.013   2.2282  110.610   5.3542  110.255   7.5034  110.977   7.6426   91.842   3.1284   92.141   3.1761 -0.2988815 4.458043 
1 1 1    1   -6    4 o  143.428   2.5372  268.804   9.5033  276.996   13.666  261.132   13.225  145.545   3.5953  141.316   3.5834 4.228607 5.076142 
1 1 1    1   -6    5 o   16.473   3.7196   3.6902   1.5623   2.9600   2.0983   4.5985   2.3403   15.141   4.7602   18.409   4.8137 -3.267313 6.769817 
1 1 1    1   -6    6 o   51.738   2.2550   34.970   3.0468   39.567   4.4040   30.749   4.2197   54.936   3.0821   48.384   3.3604 6.551762 4.559830 
1 1 1    1   -6    7 o   49.666   2.2938   32.223   2.9752   31.126   4.2017   33.326   4.2134   48.689   3.3244   50.396   3.2182 -1.707203 4.626925 
1 1 1    1   -6    8 o  230.826   3.3560  696.210   20.230  692.582   28.451  699.920   28.771  230.143   4.7338  231.357   4.7618 -1.214050 6.714441 
1 1 1    1   -6    9 o  180.581   2.9048  425.986   13.699  441.847   19.890  411.675   18.894  183.872   4.1422  177.485   4.0762 6.386490 5.811497 
1 1 1    1   -6   10 o  264.090   3.7132  911.276   25.609  879.632   34.936  948.026   37.650  259.386   5.1575  269.268   5.3541 -9.882080 7.434067 
1 1 1    1   -6   11 o   41.732   3.8755   22.953   4.1754   22.953   4.1754   0.0000   0.0000   41.732   3.8755  ?   ?  0.000000 3.875468 
1 1 1    1   -6   12 o  369.232   4.8497  1782.46   46.763  1802.27   66.986  1763.64   65.313  371.033   6.9131  367.048   6.8137 3.984619 9.706582 
1 1 1    1   -6   13 o  271.325   3.8359  962.159   27.180  1022.54   40.839  914.153   36.416  279.562   5.5938  264.360   5.2748 15.20193 7.688543 
1 1 1    1   -6   14 o   97.434   2.4634  124.019   6.2681  135.731   9.2643  114.132   8.5123  101.907   3.4811   93.447   3.4881 8.459747 4.927937 
1 1 1    1   -6   15 o   81.071   2.4454   85.875   5.1773   84.186   7.3654   87.524   7.2791   80.243   3.5148   81.821   3.4066 -1.578491 4.894705 
1 1 1    1   -6   16 o   59.995   2.5121   47.041   3.9360   44.660   5.5252   49.495   5.6083   58.315   3.6464   61.414   3.5113 -3.099102 5.062174 
1 1 1    1   -6   17 f   46.966   3.8194   29.069   4.6441   0.0000   0.0000   29.069   4.6441  ?   ?    46.966   3.8194 0.000000 3.819442 
1 1 1    1   -6   18 o  172.210   2.9481  387.975   13.259  393.995   19.070  382.341   18.447  173.370   4.2119  170.799   4.1357 2.571564 5.902846 
1 1 1    1   -6   19 o  124.671   2.6458  203.296   8.6142  203.349   12.283  203.245   12.084  124.578   3.7754  124.553   3.7151 0.2491760E-01 5.296790 
1 1 1    1   -6   20 o   66.658   2.5668   58.122   4.4682   57.816   6.4092   58.412   6.2326   66.314   3.7158   66.671   3.5929 -0.3566208 5.168783 
1 1 1    1   -6   21 o   61.537   2.6425   49.549   4.2467   51.237   6.1117   47.972   5.9050   62.398   3.7682   60.371   3.7642 2.027332 5.326224 
1 1 1    1   -6   24 o   89.731   2.6930  105.470   6.3106  100.757   8.7531  110.572   9.1064   87.561   3.8279   91.731   3.8013 -4.170021 5.394691 
1 1 1    1   -6   25 o   44.878   3.0603   26.555   3.5653   23.507   4.8669   30.086   5.2376   41.962   4.5121   47.579   4.2604 -5.617592 6.205634 
1 1 1    1   -6   26 o   34.767   3.4688   16.079   3.1075   18.156   4.4084   14.028   4.3810   36.700   4.7081   32.010   5.4351 4.690434 7.190722 
1 1 1    1   -6   27 o  119.431   2.8055  187.693   8.7501  177.020   11.988  199.864   12.802  115.541   3.9729  122.760   3.9931 -7.219467 5.632811 
1 1 1    1   -6   28 o   39.181   3.2424   20.438   3.2879   18.784   4.4285   22.470   4.9079   37.167   4.6654   40.684   4.7062 -3.517220 6.626756 
1 1 1    1   -6   29 o   34.788   3.5395   16.273   3.1709   13.233   4.0777   20.922   5.0431   30.788   5.2606   38.951   5.0785 -8.163799 7.311982 
1 1 1    1   -6   30 o   25.458   4.3400   8.9920   2.7820   6.4360   3.6838   12.385   4.2440   21.154   6.2408   29.438   5.7266 -8.284576 8.470004 
1 1 1    1   -6   31 o   45.352   3.2572   27.660   3.8321   27.473   5.4192   27.846   5.4195   44.495   4.7365   44.819   4.7002 -0.3237686 6.672771 
1 1 1    1   -6   32 o   25.870   8.7194   10.813   6.9795   10.813   6.9795   0.0000   0.0000   25.870   8.7194  ?   ?  0.000000 8.719359 
1 1 1    1   -5    0 o  504.125   6.3280  3328.07   83.310  3350.09  118.805  3306.77  116.855  505.045   9.0077  501.798   8.9171 3.246613 12.67488 
1 1 1    1   -5    1 o   24.275   2.6712   7.7917   1.6654   8.4474   2.3301   7.1069   2.3812   25.162   3.6527   22.968   4.1213 2.193373 5.507033 
1 1 1    1   -5    2 o  194.160   2.9453  492.555   14.934  500.277   21.377  485.194   20.872  195.614   4.1846  192.644   4.1487 2.969208 5.892563 
1 1 1    1   -5    3 o  235.374   3.3441  724.031   20.556  721.098   28.906  727.031   29.236  234.797   4.7142  235.758   4.7486 -0.9609833 6.691240 
1 1 1    1   -5    4 o  134.398   2.4374  235.978   8.5548  240.353   12.207  231.756   11.993  135.603   3.4469  133.156   3.4488 2.447342 4.876025 
1 1 1    1   -5    5 o  174.098   2.7732  396.084   12.608  391.289   17.657  401.074   18.010  172.974   3.9088  175.121   3.9381 -2.147324 5.548622 
1 1 1    1   -5    6 o  216.731   3.1813  614.026   18.006  614.735   25.477  613.318   25.452  216.736   4.5011  216.486   4.5019 0.2500000 6.366108 
1 1 1    1   -5    7 o   71.941   2.1717   67.613   4.0800   70.011   5.8391   65.325   5.7034   73.189   3.0550   70.696   3.0891 2.492569 4.344630 
1 1 1    1   -5    8 o  252.242   3.5628  831.657   23.470  806.313   32.216  860.322   34.261  248.249   4.9692  256.413   5.1165 -8.164139 7.132396 
1 1 1    1   -5    9 o  207.236   3.1232  561.111   16.903  558.018   23.806  564.255   24.003  206.604   4.4123  207.755   4.4241 -1.150879 6.248225 
1 1 1    1   -5   10 o  365.058   4.7788  1742.09   45.559  1722.84   63.650  1762.32   65.241  362.839   6.7172  366.961   6.8078 -4.122192 9.563849 
1 1 1    1   -5   11 o  244.832   4.9779  783.623   31.828   0.0000   0.0000  783.623   31.828  ?   ?   244.832   4.9779 0.000000 4.977872 
1 1 1    1   -5   12 o  179.745   4.1314  422.240   19.393   0.0000   0.0000  422.240   19.393  ?   ?   179.745   4.1314 0.000000 4.131389 
1 1 1    1   -5   13 o  261.636   3.7228  894.558   25.437  901.787   36.378  887.642   35.582  262.582   5.3049  260.521   5.2299 2.061462 7.449446 
1 1 1    1   -5   14 o  128.769   3.6347  216.717   12.223   0.0000   0.0000  216.717   12.223  ?   ?   128.769   3.6347 0.000000 3.634723 
1 1 1    1   -5   15 o  154.009   2.7773  309.935   11.170  300.905   15.575  319.500   16.029  151.693   3.9315  156.311   3.9266 -4.617310 5.556528 
1 1 1    1   -5   16 o   79.417   2.4496   82.418   5.0805   79.245   7.1750   85.609   7.1947   77.841   3.5295   80.911   3.4050 -3.069405 4.904231 
1 1 1    1   -5   17 o  183.377   4.2662  440.431   20.430   0.0000   0.0000  440.431   20.430  ?   ?   183.377   4.2662 0.000000 4.266174 
1 1 1    1   -5   18 o   86.126   2.4676   96.980   5.5502  102.449   8.0804   92.096   7.6367   88.464   3.4976   83.876   3.4864 4.588127 4.938447 
1 1 1    1   -5   19 o   56.617   2.5774   41.921   3.8108   40.894   5.3383   42.989   5.4417   55.752   3.6873   57.171   3.6640 -1.419277 5.198178 
1 1 1    1   -5   20 o   52.030   2.6799   35.510   3.6290   42.440   5.3245   29.498   4.9592   56.798   3.6084   47.254   4.0580 9.544487 5.430265 
1 1 1    1   -5   23 o   37.715   3.1856   18.774   3.1083   17.303   4.2479   20.470   4.5602   35.972   4.6292   39.190   4.5398 -3.217953 6.483743 
1 1 1    1   -5   24 o   23.388   4.3175   7.4242   2.5399   8.8334   3.3404   5.4927   3.9107   25.410   5.2088   20.485   6.5053 4.924562 8.333715 
1 1 1    1   -5   25 o  105.019   2.7424  144.592   7.5212  136.988   10.245  153.480   11.077  102.024   3.8451  107.972   3.9284 -5.948196 5.497017 
1 1 1    1   -5   26 o   83.256   2.7245   90.995   5.9239   90.719   8.2647   91.287   8.4953   82.917   3.8167   83.154   3.9120 -0.2370834 5.465415 
1 1 1    1   -5   27 o   85.823   2.7856   96.894   6.2435   96.814   8.6250   96.982   9.0494   85.496   3.8629   85.510   4.0524 -0.1361847E-01 5.598584 
1 1 1    1   -5   28 o   28.804   3.9005   11.221   2.8586   10.738   3.7313   11.908   4.4478   27.775   5.3380   29.071   6.0552 -1.295708 8.072128 
1 1 1    1   -5   29 o   23.098   4.6262   7.4343   2.6932   10.517   3.6254   3.6377   4.0232   27.382   5.2611   17.716   6.5571 9.666098 8.406829 
1 1 1    1   -5   30 o   8.4573   3.9404  -1.8562   2.1253  -0.5420   2.8514  -3.4991   3.1880   11.311   4.9783   9.8319   4.6569 1.478824 6.816924 
1 1 1    1   -5   31 o   27.193   4.3148   10.288   2.9618   16.148   4.3239   5.1079   4.0653   33.870   5.0420   19.273   6.6514 14.59751 8.346431 
1 1 1    1   -5   32 o   17.065   5.6873   4.0627   2.9694   14.258   4.7521  -2.4686   3.8034   31.035   6.0807   11.535   5.3389 19.50014 8.091911 
1 1 1    1   -4    0 o  241.607   3.4002  762.723   21.454  761.838   30.245  763.620   30.437  241.390   4.7978  241.670   4.8226 -0.2804718 6.802662 
1 1 1    1   -4    1 o  262.838   3.6058  902.724   24.750  894.051   34.646  911.762   35.369  261.480   5.0736  264.053   5.1291 -2.573059 7.214552 
1 1 1    1   -4    2 o  529.478   6.5994  3669.74   91.253  3651.96  128.235  3687.97  129.882  527.550   9.3078  530.124   9.3816 -2.573303 13.21554 
1 1 1    1   -4    3 o  236.886   3.3451  733.221   20.694  720.337   28.745  747.082   29.816  234.720   4.6894  239.031   4.7764 -4.311783 6.693647 
1 1 1    1   -4    4 o  313.602   4.1649  1285.64   34.110  1258.59   47.152  1315.34   49.403  310.116   5.8222  317.012   5.9674 -6.895966 8.337124 
1 1 1    1   -4    5 o  206.436   4.3318  557.275   23.354   0.0000   0.0000  557.275   23.354  ?   ?   206.436   4.3318 0.000000 4.331842 
1 1 1    1   -4    6 o  341.069   4.4816  1521.96   39.918  1528.21   56.614  1515.78   56.294  341.432   6.3493  340.042   6.3392 1.389404 8.972110 
1 1 1    1   -4    7 o  105.672   2.2853  145.890   6.3066  141.813   8.7965  150.202   9.0464  104.155   3.2340  107.192   3.2316 -3.036720 4.571868 
1 1 1    1   -4    8 o  218.380   3.2151  623.331   18.336  650.044   26.950  600.311   25.019  222.891   4.6300  214.210   4.4723 8.681458 6.437244 
1 1 1    1   -4    9 o  353.381   4.6338  1633.13   42.763  1649.04   61.151  1617.90   59.823  354.817   6.5994  351.464   6.5177 3.352783 9.275389 
1 1 1    1   -4   10 o  278.357   3.8390  1012.53   27.907  1018.98   39.700  1006.23   39.238  279.131   5.4461  277.382   5.4167 1.749542 7.681197 
1 1 1    1   -4   11 o  235.848   4.8438  727.118   29.834   0.0000   0.0000  727.118   29.834  ?   ?   235.848   4.8438 0.000000 4.843753 
1 1 1    1   -4   12 o  112.490   3.4685  165.330   10.189  165.330   10.189   0.0000   0.0000  112.490   3.4685  ?   ?  0.000000 3.468482 
1 1 1    1   -4   13 o  205.068   3.1725  549.415   16.990  538.410   23.647  561.158   24.427  202.949   4.4616  207.189   4.5145 -4.240417 6.347181 
1 1 1    1   -4   15 o   97.371   2.4453  123.864   6.2179  125.660   8.9155  122.163   8.6763   98.048   3.4819   96.675   3.4366 1.372856 4.892185 
1 1 1    1   -4   16 o   60.199   2.4948   47.354   3.9221   48.497   5.6091   46.261   5.4862   60.794   3.5484   59.371   3.5547 1.423611 5.022662 
1 1 1    1   -4   17 o  115.200   2.5564  173.469   7.6908  177.570   11.122  169.712   10.647  116.491   3.6558  113.889   3.5796 2.601784 5.116529 
1 1 1    1   -4   18 o   27.546   3.4038   10.081   2.3965   14.937   3.4817   5.7089   3.3036   33.524   4.0597   20.587   5.8623 12.93649 7.130779 
1 1 1    1   -4   19 o   81.442   2.4845   86.732   5.2843   91.417   7.6044   82.358   7.3484   83.554   3.4850   79.302   3.5483 4.252289 4.973454 
1 1 1    1   -4   22 o   67.208   2.6527   59.110   4.6559   61.968   6.6308   56.331   6.5391   68.642   3.7128   65.418   3.8445 3.223778 5.344621 
1 1 1    1   -4   23 o  118.180   2.7398  182.861   8.4559  183.727   11.940  181.990   11.977  118.302   3.8647  117.736   3.8953 0.5654755 5.487201 
1 1 1    1   -4   24 o  144.928   2.9075  275.256   11.004  275.070   15.519  275.444   15.606  144.620   4.1089  144.713   4.1296 -0.9295654E-01 5.825520 
1 1 1    1   -4   25 o  121.946   2.8374  195.002   9.0363  207.646   13.070  183.424   12.507  125.579   3.9853  118.009   4.0583 7.569496 5.687926 
1 1 1    1   -4   26 o   68.459   2.8095   61.539   5.0228   64.772   6.8822   57.854   7.3473   69.977   3.7800   66.000   4.2859 3.976952 5.714684 
1 1 1    1   -4   27 o   45.750   3.1175   27.708   3.7025   26.292   4.9635   29.486   5.5593   44.273   4.3491   46.836   4.6046 -2.563152 6.333767 
1 1 1    1   -4   28 f   36.113   3.4040   17.413   3.1724   16.757   4.2262   18.258   4.8014   35.062   4.7368   36.480   5.1859 -1.417912 7.023645 
1 1 1    1   -4   29 o   70.394   2.8638   65.538   5.2648   73.149   7.4553   57.967   7.4357   73.885   3.8774   65.521   4.3707 8.364395 5.842676 
1 1 1    1   -4   30 o   27.916   4.1373   10.716   2.9249   13.276   4.0541   7.9375   4.2240   30.712   5.2428   23.317   6.6251 7.395084 8.448649 
1 1 1    1   -4   31 o   26.756   4.4937   10.017   3.0286   11.516   4.2441   8.4617   4.3233   28.100   5.9677   23.833   6.6784 4.266235 8.956309 
1 1 1    1   -4   32 o   23.867   5.2914   8.3038   3.2116   9.8997   4.7097   6.9167   4.3908   25.369   6.9181   21.475   6.9009 3.893824 9.771500 
1 1 1    1   -3    0 o  386.576   4.9459  1953.90   49.931  1988.46   71.993  1921.86   69.310  389.715   7.0738  383.155   6.9267 6.560425 9.900359 
1 1 1    1   -3    1 o  137.791   2.3964  247.993   8.6232  233.955   11.713  264.604   12.742  133.815   3.3518  142.308   3.4285 -8.493393 4.794666 
1 1 1    1   -3    2 o  489.191   6.1241  3131.03   78.237  3119.40  110.134  3142.86  111.161  487.801   8.6454  489.621   8.6936 -1.820099 12.26054 
1 1 1    1   -3    3 o  229.638   3.2622  688.964   19.564  722.556   28.936  660.678   26.552  235.098   4.7129  224.816   4.5225 10.28133 6.531808 
1 1 1    1   -3    4 o  465.338   5.8636  2833.00   71.257  2834.28  100.837  2831.71  100.709  464.990   8.3039  464.780   8.2971 0.2094116 11.73872 
1 1 1    1   -3    5 o  188.702   2.8871  465.214   14.228  486.193   20.873  447.008   19.445  192.855   4.1444  184.926   4.0263 7.929108 5.778174 
1 1 1    1   -3    6 o  127.582   2.3862  212.639   7.9503  224.181   11.645  202.563   10.881  130.968   3.4047  124.495   3.3467 6.472816 4.774116 
1 1 1    1   -3    7 o   60.923   2.9857   48.510   4.7503   48.510   4.7503   0.0000   0.0000   60.923   2.9857  ?   ?  0.000000 2.985677 
1 1 1    1   -3    8 o  418.358   5.3565  2292.19   58.522  2272.43   81.920  2312.78   83.632  415.945   7.5416  419.592   7.6323 -3.646790 10.72971 
1 1 1    1   -3    9 o  314.535   4.2174  1293.71   34.642  1249.15   47.082  1346.31   51.154  308.864   5.8370  320.608   6.1095 -11.74405 8.449697 
1 1 1    1   -3   10 o  161.798   2.7222  341.976   11.503  346.648   16.441  337.496   16.098  162.864   3.8656  160.701   3.8358 2.163177 5.445812 
1 1 1    1   -3   11 o  135.109   2.5471  238.431   8.9870  246.735   13.013  230.857   12.427  137.420   3.6260  132.926   3.5797 4.494034 5.095320 
1 1 1    1   -3   12 o   80.246   2.3184   84.106   4.8587   81.380   6.8009   86.947   6.9437   78.925   3.2996   81.580   3.2592 -2.654953 4.637847 
1 1 1    1   -3   14 o  356.194   4.7260  1659.03   43.962  1704.64   64.156  1618.65   60.360  360.783   6.8092  351.600   6.5737 9.183044 9.464574 
1 1 1    1   -3   16 o   28.216   3.4852   10.568   2.5136   11.330   3.4850   9.7422   3.6288   29.043   4.7598   26.797   5.3724 2.245768 7.177656 
1 1 1    1   -3   17 o  288.215   4.0288  1087.39   30.324  1091.91   43.086  1082.95   42.687  288.448   5.7197  287.269   5.6900 1.178650 8.067890 
1 1 1    1   -3   18 o   94.671   2.5102  117.178   6.2060  126.490   9.0341  108.856   8.5401   98.302   3.5191   91.188   3.5862 7.113724 5.024374 
1 1 1    1   -3   21 o  193.395   3.2044  489.821   16.184  478.849   22.473  501.642   23.326  190.943   4.5067  195.418   4.5708 -4.475220 6.418898 
1 1 1    1   -3   22 o  164.540   2.9895  354.504   12.846  351.302   17.967  357.853   18.373  163.572   4.2059  165.078   4.2620 -1.505722 5.987846 
1 1 1    1   -3   23 o  162.523   3.0115  346.024   12.782  346.457   17.893  345.572   18.264  162.370   4.2198  162.139   4.3134 0.2308502 6.034227 
1 1 1    1   -3   24 o   37.397   3.3832   18.499   3.2684   21.279   4.3287   14.813   4.9850   40.002   4.2067   32.933   6.0178 7.068390 7.342385 
1 1 1    1   -3   25 o   99.695   2.7647  130.307   7.1980  126.407   9.7944  134.887   10.614   98.011   3.8266  101.205   4.0159 -3.194778 5.547073 
1 1 1    1   -3   26 o   60.724   2.8648   48.432   4.5431   47.196   6.1245   49.945   6.7745   59.660   3.9533   61.306   4.2577 -1.646763 5.810062 
1 1 1    1   -3   27 o   78.325   2.8083   80.715   5.7444   90.593   8.2155   71.265   8.0350   82.720   3.8030   73.134   4.2250 9.585777 5.684500 
1 1 1    1   -3   28 o   42.642   3.1886   24.167   3.5252   25.297   4.6828   22.688   5.3554   43.366   4.1870   40.740   5.1484 2.625519 6.636045 
1 1 1    1   -3   29 o   88.418   2.8071  103.359   6.4817  109.953   9.0327   96.359   9.3065   90.722   3.8125   84.721   4.2063 6.000755 5.676992 
1 1 1    1   -3   30 o   28.205   4.2142   10.960   3.0088   10.814   3.8725   11.182   4.7795   27.516   5.5801   27.561   6.7044 -0.4597473E-01 8.722756 
1 1 1    1   -3   31 o   56.844   4.6946   44.665   6.9067   0.0000   0.0000   44.665   6.9067  ?   ?    56.844   4.6946 0.000000 4.694577 
1 1 1    1   -3   32 o   41.562   3.7662   23.662   4.0434   25.548   5.8321   21.915   5.6108   42.196   5.4176   38.863   5.6974 3.332745 7.861977 
1 1 1    1   -2    0 o  205.972   2.9838  554.225   16.050  564.426   23.076  544.666   22.338  207.808   4.2521  204.141   4.1900 3.667130 5.969652 
1 1 1    1   -2    1 o  197.136   2.9086  507.681   14.974  501.489   20.946  514.153   21.415  195.887   4.0946  198.343   4.1344 -2.456070 5.818808 
1 1 1    1   -2    2 o  128.256   2.3073  214.853   7.7282  224.724   11.247  206.023   10.637  131.150   3.2837  125.576   3.2436 5.574585 4.615613 
1 1 1    1   -2    3 o  288.236   3.8654  1085.69   29.096  1085.45   41.107  1085.92   41.190  288.091   5.4637  288.153   5.4736 -0.6173706E-01 7.733874 
1 1 1    1   -2    4 o  354.995   4.6035  1647.38   42.678  1655.75   60.704  1639.21   60.014  355.694   6.5350  353.918   6.4931 1.776184 9.212337 
1 1 1    1   -2    5 o   61.306   2.0241   49.088   3.2406   47.493   4.5740   50.695   4.5919   60.294   2.9049   62.294   2.8226 -2.000061 4.050336 
1 1 1    1   -2    6 o   21.375   2.7272   6.0662   1.4877   7.3848   2.0757   4.6733   2.1333   23.517   3.4852   18.535   4.4610 4.981525 5.661069 
1 1 1    1   -2    7 o  116.047   2.3182  175.936   7.0254  165.777   9.6093  187.600   10.297  112.618   3.2673  119.801   3.2913 -7.182518 4.637656 
1 1 1    1   -2    8 o   95.546   2.2363  119.267   5.5801  109.191   7.6104  130.981   8.2060   91.396   3.1885  100.103   3.1390 -8.706711 4.474366 
1 1 1    1   -2    9 o  172.229   2.7897  387.591   12.547  384.327   17.639  390.935   17.853  171.444   3.9396  172.910   3.9536 -1.466736 5.581344 
1 1 1    1   -2   10 o  454.454   5.7771  2702.29   68.564  2606.70   92.887  2816.71  101.628  445.932   7.9762  463.450   8.3968 -17.51819 11.58128 
1 1 1    1   -2   11 o  125.097   3.5007  204.463   11.437  204.463   11.437   0.0000   0.0000  125.097   3.5007  ?   ?  0.000000 3.500706 
1 1 1    1   -2   12 o  350.782   4.6375  1608.36   42.483  1600.98   59.799  1615.88   60.365  349.799   6.5461  351.419   6.5776 -1.620087 9.279854 
1 1 1    1   -2   13 o   59.075   2.4850   45.584   3.8337   46.219   5.3988   44.938   5.4448   59.373   3.4974   58.535   3.5790 0.8372917 5.004076 
1 1 1    1   -2   14 o  348.577   4.6378  1588.72   42.219  1603.19   60.389  1574.90   59.046  349.916   6.6085  346.827   6.5191 3.088745 9.282803 
1 1 1    1   -2   15 o  140.066   2.6889  256.321   9.8355  242.260   13.412  272.682   14.467  136.131   3.7725  144.423   3.8357 -8.291687 5.380039 
1 1 1    1   -2   16 o   22.059   4.2643   6.5837   2.3677   8.3534   3.3700   4.8588   3.3272   24.777   5.3637   19.304   5.9819 5.473335 8.034434 
1 1 1    1   -2   17 o  158.495   2.8496  328.427   11.795  340.236   17.037  317.556   16.345  161.216   4.0466  155.753   4.0185 5.463242 5.702903 
1 1 1    1   -2   19 o  100.737   2.5705  132.712   6.7625  131.823   9.3629  133.680   9.7779  100.328   3.5735  101.021   3.7063 -0.6929932 5.148462 
1 1 1    1   -2   20 o  149.557   4.1111  293.369   16.057   0.0000   0.0000  293.369   16.057  ?   ?   149.557   4.1111 0.000000 4.111092 
1 1 1    1   -2   21 o  169.793   3.0319  377.449   13.444  402.473   19.712  355.688   18.383  175.094   4.3110  164.610   4.2763 10.48410 6.072150 
1 1 1    1   -2   22 f  110.381   2.7120  159.462   7.8175  154.630   10.671  165.059   11.485  108.579   3.7633  112.159   3.9210 -3.580482 5.434810 
1 1 1    1   -2   23 o  138.445   2.8854  251.035   10.432  251.008   14.432  251.065   15.098  138.245   3.9973  138.222   4.1825 0.2246094E-01 5.785495 
1 1 1    1   -2   24 o   35.114   3.4124   16.331   3.0897   16.162   3.9355   16.603   4.9882   34.759   4.4366   34.992   5.6513 -0.2321548 7.184755 
1 1 1    1   -2   25 o   64.310   2.8288   54.238   4.7510   49.203   6.1654   61.599   7.4545   61.014   3.8896   68.232   4.2039 -7.217464 5.727284 
1 1 1    1   -2   26 o   65.152   2.8519   55.761   4.8524   56.707   6.5496   54.611   7.2247   65.432   3.8499   64.083   4.3427 1.348808 5.803475 
1 1 1    1   -2   27 o   67.475   2.8747   59.936   5.0656   61.091   6.7945   58.490   7.6008   67.799   3.8533   66.151   4.4253 1.648186 5.867830 
1 1 1    1   -2   28 f   58.029   2.9359   44.555   4.4347   43.085   5.8370   46.561   6.8203   56.757   3.9629   58.824   4.4732 -2.067497 5.976122 
1 1 1    1   -2   29 o   40.936   3.3596   22.425   3.5600   21.208   4.6500   24.149   5.5337   39.385   4.6080   41.825   5.1768 -2.440269 6.930579 
1 1 1    1   -2   30 o   14.981   5.2253   2.8398   2.5122   3.8137   3.3376   1.5667   3.8158   17.173   6.0210   15.021   6.1376 2.151866 8.597833 
1 1 1    1   -2   31 o   37.881   3.8208   19.582   3.7282   17.948   5.2932   21.191   5.2520   35.200   5.9716   38.665   5.3441 -3.465565 8.013728 
1 1 1    1   -2   32 o   57.848   4.6268   46.749   6.9314   0.0000   0.0000   46.749   6.9314  ?   ?    57.848   4.6268 0.000000 4.626846 
1 1 1    1   -1    0 o  193.833   2.8493  490.801   14.423  497.984   20.660  483.971   20.145  195.203   4.0527  192.439   4.0085 2.764160 5.700160 
1 1 1    1   -1    1 o  122.940   2.2327  197.408   7.1684  191.681   9.9564  203.571   10.329  121.128   3.1475  124.828   3.1685 -3.700035 4.466119 
1 1 1    1   -1    2 o  467.826   5.8686  2863.01   71.699  2867.23  101.626  2858.83  101.170  467.741   8.3197  467.061   8.2944 0.6800842 11.74792 
1 1 1    1   -1    4 o  265.592   3.6313  921.711   25.187  940.003   36.352  904.823   34.929  268.117   5.1917  263.060   5.0844 5.057404 7.266657 
1 1 1    1   -1    5 o   48.611   2.0191   30.863   2.5632   25.216   3.4720   37.628   3.7999   43.826   3.0526   53.601   2.7236 -9.774467 4.091001 
1 1 1    1   -1    6 o  178.311   2.7930  415.389   13.006  417.591   18.474  413.225   18.314  178.735   3.9579  177.799   3.9442 0.9360504 5.587595 
1 1 1    1   -1    7 o   45.722   3.0623   27.443   3.6354   27.443   3.6354   0.0000   0.0000   45.722   3.0623  ?   ?  0.000000 3.062334 
1 1 1    1   -1    8 o  161.024   3.8025  339.091   15.990  339.091   15.990   0.0000   0.0000  161.024   3.8025  ?   ?  0.000000 3.802498 
1 1 1    1   -1    9 o  193.900   2.9928  491.320   15.155  494.789   21.589  487.950   21.279  194.504   4.2501  193.158   4.2184 1.346558 5.988184 
1 1 1    1   -1   10 o  361.639   4.7351  1710.07   44.720  1778.26   66.049  1652.35   60.767  368.500   6.8634  355.260   6.5498 13.23972 9.487139 
1 1 1    1   -1   11 f  247.193   3.5369  798.359   22.833  802.928   32.481  793.896   32.103  247.825   5.0187  246.429   4.9884 1.395996 7.076136 
1 1 1    1   -1   12 o  213.841   3.2384  597.398   18.085  618.951   26.380  578.287   24.841  217.607   4.6420  210.343   4.5222 7.264053 6.480609 
1 1 1    1   -1   14 o  309.253   4.2203  1250.22   34.084  1238.27   47.715  1262.68   48.704  307.600   5.9399  310.610   6.0042 -3.009338 8.445894 
1 1 1    1   -1   15 o  128.350   2.6425  215.234   8.8573  221.198   12.650  209.497   12.406  130.079   3.7237  126.591   3.7527 3.488403 5.286628 
1 1 1    1   -1   16 o  144.218   3.2909  271.930   12.394  255.613   21.050  280.589   15.334  139.640   5.7723  146.451   4.0094 -6.811096 7.028121 
1 1 1    1   -1   18 o   66.371   2.5637   57.597   4.4437   61.130   6.2551   53.997   6.3140   68.245   3.5217   64.101   3.7886 4.144325 5.172599 
1 1 1    1   -1   19 o  188.078   3.1381  462.967   15.413  476.076   22.069  450.484   21.536  190.502   4.4360  185.308   4.4503 5.193924 6.283550 
1 1 1    1   -1   20 o  103.469   2.6418  140.057   7.1384  133.370   9.6250  148.230   10.642  100.883   3.6533  106.336   3.8322 -5.452835 5.294532 
1 1 1    1   -1   21 o  176.600   3.0970  408.385   14.283  406.967   19.900  409.892   20.514  176.058   4.3282  176.662   4.4464 -0.6046600 6.205102 
1 1 1    1   -1   22 o   24.644   4.1916   8.1945   2.6011   9.6532   3.3928   6.1146   4.0512   26.648   5.0603   21.477   6.5918 5.171143 8.310120 
1 1 1    1   -1   23 o  120.224   2.8028  189.289   8.7999  191.591   12.211  186.803   12.693  120.791   3.8711  119.236   4.0761 1.555023 5.621406 
1 1 1    1   -1   24 o   38.115   3.3928   19.216   3.3419   18.699   4.3071   19.997   5.2972   37.412   4.4986   38.521   5.4152 -1.109089 7.039993 
1 1 1    1   -1   25 o  107.810   4.1370  153.233   11.648   0.0000   0.0000  153.233   11.648  ?   ?   107.810   4.1370 0.000000 4.137008 
1 1 1    1   -1   26 o  107.607   2.8525  152.159   8.0159  157.314   11.203  146.751   11.475  109.105   3.9318  105.298   4.1727 3.806236 5.733276 
1 1 1    1   -1   27 f   15.579   5.0981   3.1470   2.3901   3.0328   2.9382   3.3703   4.1095   15.945   5.6439   17.691   6.6113 -1.745740 8.692731 
1 1 1    1   -1   28 o   81.241   2.8928   87.123   6.1374   87.721   8.2132   86.367   9.2357   81.172   3.8745   80.196   4.4270 0.9760742 5.883025 
1 1 1    1   -1   29 o   81.570   2.9088   88.128   6.1965   93.525   8.6539   82.450   8.8766   83.524   3.9674   78.098   4.3698 5.425911 5.902176 
1 1 1    1   -1   30 o   28.131   4.3074   10.952   3.0637   5.8808   3.7807   20.653   5.2288   20.304   6.3905   38.318   5.3729 -18.01390 8.349091 
1 1 1    1   -1   31 o   24.578   5.1165   8.6806   3.1773   14.698   4.8454   4.1413   4.2083   31.673   6.0791   18.088   6.7039 13.58497 9.049770 
1 1 1    1   -1   32 o   51.775   5.0528   38.033   6.7449   0.0000   0.0000   38.033   6.7449  ?   ?    51.775   5.0528 0.000000 5.052775 
1 1 1    1    0    0 o  220.105   3.1083  632.919   17.867  661.366   26.342  608.684   24.314  224.935   4.4844  215.799   4.3143 9.136139 6.222770 
1 1 1    1    0    1 f   87.981   1.9780  101.096   4.5448  107.001   6.5849   95.724   6.2806   90.505   2.7860   85.603   2.8094 4.901993 3.956608 
1 1 1    1    0    2 o  242.905   3.3693  770.902   21.373  759.747   29.788  782.739   30.685  241.071   4.7315  244.688   4.8019 -3.616104 6.741333 
1 1 1    1    0    3 o  260.126   3.5629  884.141   24.204  892.898   34.553  875.704   33.915  261.322   5.0631  258.796   5.0180 2.525146 7.128489 
1 1 1    1    0    4 o  117.567   2.2640  180.532   6.9512  190.479   10.136  171.701   9.5508  120.746   3.2144  114.641   3.1901 6.105743 4.528740 
1 1 1    1    0    5 o  250.237   3.4914  818.220   22.816  832.650   32.796  804.685   31.763  252.343   4.9766  248.075   4.9028 4.268539 6.986042 
1 1 1    1    0    6 o  220.575   3.2065  635.759   18.470  668.048   27.351  608.687   25.044  226.018   4.6337  215.756   4.4447 10.26222 6.420819 
1 1 1    1    0    7 o   84.411   2.1622   93.081   4.7665   95.251   6.8035   90.988   6.6798   85.370   3.0516   83.438   3.0655 1.932388 4.325483 
1 1 1    1    0    8 o   93.192   2.2330  113.462   5.4346  109.861   7.5547  117.324   7.8238   91.677   3.1554   94.740   3.1622 -3.062286 4.467250 
1 1 1    1    0    9 o  102.292   2.3066  136.694   6.1618  140.057   8.7771  133.426   8.6524  103.520   3.2466  101.039   3.2791 2.481316 4.614434 
1 1 1    1    0   10 o  261.703   3.6806  895.008   25.155  902.682   35.792  887.517   35.362  262.717   5.2167  260.503   5.1979 2.214661 7.364251 
1 1 1    1    0   11 o  256.362   3.6410  858.698   24.376  873.773   34.993  844.486   33.976  258.520   5.1831  254.154   5.1190 4.365417 7.284839 
1 1 1    1    0   12 o  366.162   4.8222  1752.67   46.112  1702.43   63.030  1810.53   67.638  360.687   6.6915  371.928   6.9637 -11.24097 9.657591 
1 1 1    1    0   14 o  246.407   5.1041  794.189   32.845   0.0000   0.0000  794.189   32.845  ?   ?   246.407   5.1041 0.000000 5.104051 
1 1 1    1    0   17 o  208.563   3.2914  569.023   17.927  539.731   23.960  606.277   27.021  202.960   4.5205  215.060   4.8111 -12.09947 6.601666 
1 1 1    1    0   18 o  142.497   2.8014  265.585   10.425  249.489   13.871  286.482   15.804  138.010   3.8485  147.858   4.0930 -9.847763 5.618175 
1 1 1    1    0   19 o  118.349   2.6836  183.211   8.2944  173.413   11.079  195.704   12.511  115.052   3.6874  122.197   3.9204 -7.144730 5.382056 
1 1 1    1    0   20 o   66.446   2.6835   57.764   4.6565   56.417   6.2586   59.435   6.9690   65.508   3.6732   67.203   3.9887 -1.694641 5.422417 
1 1 1    1    0   21 o   59.139   2.7760   45.773   4.2874   49.721   5.8389   41.154   6.3156   61.477   3.6533   55.812   4.3679 5.664585 5.694268 
1 1 1    1    0   22 o   27.805   4.1029   10.367   2.8898   9.2417   3.7543   12.002   4.5268   25.969   5.6927   29.613   6.0577 -3.643799 8.312820 
1 1 1    1    0   23 o  102.590   2.7467  137.835   7.3588  146.358   10.417  129.346   10.397  105.575   3.7783   99.215   4.0125 6.360619 5.511462 
1 1 1    1    0   24 f   55.974   2.9478   41.189   4.2938   37.531   5.6093   46.367   6.6732   53.255   4.0639   59.173   4.3488 -5.918053 5.952084 
1 1 1    1    0   25 o  206.958   3.4461  563.260   18.626  541.492   25.053  590.160   27.850  202.281   4.7425  210.985   5.0545 -8.703873 6.931005 
1 1 1    1    0   26 o   47.432   3.1441   29.748   3.8725   30.912   5.0653   28.111   6.0074   48.156   4.0657   45.627   5.1305 2.528782 6.546178 
1 1 1    1    0   27 o   37.335   3.4732   18.593   3.3476   16.465   4.2694   21.989   5.3937   34.763   4.8335   40.120   5.2758 -5.357071 7.155173 
1 1 1    1    0   28 o   69.320   2.9433   63.494   5.3282   65.125   7.1870   61.504   7.9396   69.766   3.9610   67.544   4.5273 2.222672 6.015470 
1 1 1    1    0   29 o   21.837   5.1194   6.7601   2.8687   7.9186   3.8175   5.2573   4.3479   23.418   6.1596   19.857   6.8772 3.560196 9.232397 
1 1 1    1    0   30 o   11.762   4.9239   0.5326   2.5379   3.2790   3.4061  -2.8954   3.8053   16.461   6.0435   11.389   5.2952 5.071863 8.035078 
1 1 1    1    0   32 o   45.267   5.3271   29.449   6.1771   27.417   7.8977   32.651   9.9132   41.900   7.4927   44.410   8.8581 -2.510384 11.60201 
1 1 1    1    1    0 o   96.562   2.0148  121.777   5.0809  115.036   6.9908  129.326   7.3973   93.841   2.8526   99.499   2.8468 -5.657951 4.030119 
1 1 1    1    1    1 o  338.211   4.3933  1495.14   38.804  1564.57   57.640  1437.59   52.477  345.779   6.3831  331.485   6.0620 14.29318 8.802900 
1 1 1    1    1    2 o  164.176   2.6082  352.077   11.183  346.078   15.593  358.431   16.046  162.742   3.6688  165.620   3.7100 -2.877670 5.217661 
1 1 1    1    1    3 f  110.891   2.2127  160.608   6.4077  150.676   8.7488  172.101   9.4113  107.394   3.1194  114.775   3.1398 -7.381233 4.425995 
1 1 1    1    1    4 o  313.074   4.1535  1281.02   33.959  1278.66   47.897  1283.40   48.155  312.645   5.8663  313.222   5.8870 -0.5766602 8.310809 
1 1 1    1    1    5 o  164.389   3.7891  353.172   16.267   0.0000   0.0000  353.172   16.267  ?   ?   164.389   3.7891 0.000000 3.789070 
1 1 1    1    1    6 o  280.099   3.8364  1025.61   28.063  989.829   38.128  1067.90   41.454  275.026   5.3086  285.637   5.5573 -10.61050 7.685314 
1 1 1    1    1    7 o  162.241   2.7014  343.960   11.446  345.946   16.207  341.984   16.167  162.648   3.8155  161.713   3.8281 0.9348755 5.404804 
1 1 1    1    1    8 o  226.598   3.3270  671.230   19.688  640.660   26.554  708.552   29.340  221.264   4.5955  232.666   4.8288 -11.40256 6.666013 
1 1 1    1    1    9 o  207.549   3.1592  562.908   17.124  568.941   24.341  556.997   24.094  208.579   4.4686  206.378   4.4704 2.201141 6.320841 
1 1 1    1    1   10 o  195.829   3.0580  501.001   15.639  510.251   22.335  492.104   21.905  197.579   4.3286  194.034   4.3228 3.544891 6.117452 
1 1 1    1    1   11 o  387.635   5.0571  1964.41   51.194  1923.16   70.540  2010.32   74.413  383.327   7.0465  391.888   7.2710 -8.560425 10.12525 
1 1 1    1    1   12 o  387.563   5.0638  1963.85   51.252  1941.58   71.325  1987.63   73.696  385.121   7.0917  389.639   7.2424 -4.518494 10.13635 
1 1 1    1    1   13 o  292.234   4.0523  1116.19   30.926  1115.67   43.491  1116.71   43.984  292.031   5.7027  292.162   5.7647 -0.1311035 8.108819 
1 1 1    1    1   15 o   84.983   2.5597   94.364   5.6809   89.298   7.5971  100.789   8.5563   82.647   3.5199   87.797   3.7317 -5.150101 5.129859 
1 1 1    1    1   16 o   71.468   3.9372   67.037   7.3201   0.0000   0.0000   67.037   7.3201  ?   ?    71.468   3.9372 0.000000 3.937233 
1 1 1    1    1   17 o  193.497   3.1697  489.784   16.017  483.305   22.069  496.995   23.283  192.051   4.4002  194.723   4.5785 -2.672714 6.350151 
1 1 1    1    1   18 f   83.572   2.5840   91.333   5.6395   89.676   7.6070   93.356   8.4033   82.757   3.5197   84.418   3.8117 -1.660446 5.188250 
1 1 1    1    1   19 o   50.187   2.8246   33.059   3.6870   34.037   4.9295   31.817   5.5547   50.830   3.7398   49.052   4.3824 1.778889 5.761219 
1 1 1    1    1   20 o  155.557   2.9300  316.736   11.903  309.689   16.205  324.992   17.541  153.650   4.0386  157.357   4.2684 -3.708054 5.876147 
1 1 1    1    1   21 o   88.098   2.6814  101.570   6.1691  100.302   8.3307  103.110   9.1799   87.464   3.6472   88.647   3.9653 -1.182823 5.387565 
1 1 1    1    1   22 o   73.403   2.7522   70.538   5.2758   75.605   7.3067   65.018   7.6257   75.915   3.6855   70.231   4.1766 5.684227 5.570172 
1 1 1    1    1   23 o   16.653   5.3098   3.5910   2.6034   3.7910   3.3190   3.2711   4.1973   17.612   6.0124   17.913   6.6841 -0.3013992 8.990289 
1 1 1    1    1   24 o   73.913   2.8528   71.628   5.5066   68.855   7.2169   75.491   8.5191   72.250   3.8387   75.558   4.3355 -3.308342 5.790719 
1 1 1    1    1   25 o   71.025   2.9008   66.232   5.3804   64.127   7.1276   69.020   8.2036   69.620   3.9364   72.126   4.3760 -2.505974 5.885953 
1 1 1    1    1   26 o   88.285   2.8486  102.532   6.5676  101.859   8.8175  103.371   9.8430   87.729   3.8487   88.240   4.2714 -0.5118942 5.749495 
1 1 1    1    1   27 o   21.020   4.8612   6.1545   2.6154   4.0405   3.2024   10.389   4.5322   17.653   5.9064   27.039   6.4989 -9.385654 8.781862 
1 1 1    1    1   28 o   57.718   3.0158   44.207   4.5300   42.438   6.0143   46.526   6.8867   56.156   4.1301   58.638   4.5324 -2.481796 6.131864 
1 1 1    1    1   29 o   60.496   6.1339   51.628   9.5568   68.848   16.063   42.193   11.890   66.775   9.4775   52.500   8.9957 14.27433 13.06697 
1 1 1    1    1   31 o   16.492   5.8400   3.6078   3.1462   7.7728   4.3861  -0.8069   4.5156   22.611   6.8425   13.804   6.1593 8.807073 9.206366 
1 1 1    1    1   32 o   12.345   5.3095   0.2946   3.0897   0.6194   4.4085  -0.0190   4.3315   14.613   6.3136   14.008   6.1514 0.6055031 8.814816 
1 1 1    1    2    0 o  251.215   3.4522  824.577   22.648  796.287   30.896  857.438   33.298  246.796   4.7936  256.085   4.9790 -9.288788 6.911512 
1 1 1    1    2    1 o   81.185   1.9943   86.081   4.2283   81.701   5.8378   90.914   6.1324   79.084   2.8266   83.424   2.8148 -4.340332 3.989072 
1 1 1    1    2    2 o  338.905   4.4231  1501.30   39.147  1508.75   55.612  1493.99   55.115  339.566   6.2712  337.905   6.2457 1.661591 8.850804 
1 1 1    1    2    3 o  186.283   2.8541  453.312   13.885  455.152   19.649  451.477   19.623  186.620   4.0317  185.865   4.0426 0.7553558 5.709450 
1 1 1    1    2    4 o  318.406   4.2213  1325.18   35.101  1347.22   50.494  1304.57   48.828  320.872   6.0258  315.763   5.9213 5.109253 8.448201 
1 1 1    1    2    5 o  258.485   3.6077  873.230   24.353  891.631   35.119  856.185   33.800  261.072   5.1510  255.838   5.0589 5.233597 7.219773 
1 1 1    1    2    6 o  168.548   2.7690  371.208   12.188  369.820   17.094  372.643   17.383  168.174   3.8921  168.812   3.9430 -0.6377106 5.540384 
1 1 1    1    2    7 f  322.428   4.3122  1360.20   36.310  1330.86   50.009  1392.93   52.807  318.629   6.0099  325.933   6.2039 -7.303528 8.637550 
1 1 1    1    2    8 o  146.502   2.6400  280.433   10.101  263.694   13.566  301.256   15.131  142.020   3.6577  151.790   3.8170 -9.770081 5.286550 
1 1 1    1    2    9 o  296.846   4.0674  1151.85   31.532  1196.51   46.089  1112.56   43.233  302.374   5.8366  291.591   5.6774 10.78299 8.142385 
1 1 1    1    2   10 o  120.866   3.6120  190.876   11.401   0.0000   0.0000  190.876   11.401  ?   ?   120.866   3.6120 0.000000 3.612029 
1 1 1    1    2   11 o  554.751   6.9590  4027.77  100.819  3958.93  139.297  4103.52  146.106  549.389   9.7088  559.254   10.004 -9.864990 13.94046 
1 1 1    1    2   14 o  325.210   4.4314  1383.15   37.635  1433.34   55.002  1338.95   51.609  330.785   6.3670  319.737   6.1807 11.04819 8.873590 
1 1 1    1    2   15 o  162.491   2.9405  345.098   12.478  340.045   17.289  350.592   18.027  161.223   4.1063  163.696   4.2170 -2.472794 5.885959 
1 1 1    1    2   16 o  111.493   2.6426  162.489   7.6945  158.122   10.432  167.700   11.395  109.933   3.6335  113.200   3.8547 -3.266464 5.297266 
1 1 1    1    2   17 o   47.618   2.8445   29.760   3.5211   30.194   4.6458   29.176   5.3973   47.875   3.7457   46.968   4.4535 0.9063072 5.819275 
1 1 1    1    2   18 o   25.502   4.0394   8.7321   2.6005   8.2419   3.4005   9.4226   4.0360   24.563   5.4443   26.235   6.0187 -1.672478 8.115710 
1 1 1    1    2   19 o   61.210   2.7317   49.021   4.3668   49.941   5.8901   47.897   6.5069   61.624   3.6767   60.285   4.1585 1.339638 5.550801 
1 1 1    1    2   20 o  120.075   4.0464  189.178   12.689   0.0000   0.0000  189.178   12.689  ?   ?   120.075   4.0464 0.000000 4.046412 
1 1 1    1    2   21 o  125.193   2.7900  205.170   9.1219  199.363   12.316  212.227   13.577  123.273   3.8257  127.145   4.0888 -3.872688 5.599453 
1 1 1    1    2   22 o   91.048   2.7538  108.547   6.5479  115.260   9.1118  101.378   9.4159   93.713   3.7231   87.841   4.1046 5.872459 5.541616 
1 1 1    1    2   23 o   25.980   4.4141   9.1303   2.8877   6.5835   3.5573   14.051   4.9448   21.935   6.0251   32.025   6.1357 -10.09013 8.599365 
1 1 1    1    2   24 o   71.862   2.9396   67.748   5.5167   71.210   7.3847   63.376   8.2988   73.451   3.8634   69.117   4.6243 4.334198 6.025776 
1 1 1    1    2   25 o   14.665   5.1983   2.5009   2.4934   2.9226   3.0320   1.6200   4.3822   15.968   5.7246   16.291   6.6072 -0.3232374 8.742194 
1 1 1    1    2   26 o   25.281   4.3717   8.7333   2.7819   8.9084   3.5251   8.4443   4.5294   25.281   5.4960   24.490   6.8264 0.7908115 8.763927 
1 1 1    1    2   27 f   69.614   2.9640   63.981   5.3885   75.201   7.6516   52.941   7.5896   75.069   3.9166   62.658   4.6718 12.41173 6.096348 
1 1 1    1    2   29 o   50.456   3.3224   34.135   4.3533   33.159   5.7189   35.479   6.7130   49.197   4.5011   50.541   5.1584 -1.343681 6.846107 
1 1 1    1    2   30 o   43.389   5.5127   26.764   6.1055   0.0000   0.0000   26.764   6.1055  ?   ?    43.389   5.5127 0.000000 5.512717 
1 1 1    1    2   31 o   42.137   3.9606   24.487   4.3072   31.904   6.0971   17.097   6.0856   47.434   4.9972   33.145   7.2339 14.28899 8.792072 
1 1 1    1    3    0 o  204.374   2.9946  545.660   15.983  550.120   22.763  541.324   22.447  205.158   4.2486  203.513   4.2235 1.645554 5.990694 
1 1 1    1    3    1 o  338.515   4.4205  1497.86   39.079  1525.57   56.375  1472.22   54.221  341.447   6.3222  335.440   6.1895 6.007843 8.847589 
1 1 1    1    3    2 o  158.273   2.6103  327.219   10.789  314.191   14.779  342.085   15.788  155.064   3.6495  161.798   3.7364 -6.734131 5.222992 
1 1 1    1    3    3 o   98.551   2.2010  126.855   5.6647  128.191   8.0240  125.528   7.9983   99.055   3.1019   98.020   3.1246 1.034851 4.402786 
1 1 1    1    3    4 o  140.953   2.5215  259.540   9.2817  249.335   12.752  271.040   13.536  138.125   3.5350  144.009   3.5993 -5.884308 5.044930 
1 1 1    1    3    5 o   86.762   2.2307   98.336   5.0543   96.596   7.0145  100.214   7.2891   85.973   3.1242   87.567   3.1874 -1.593735 4.463242 
1 1 1    1    3    6 o  108.237   2.3646  153.065   6.6838  158.116   9.5238  148.163   9.3825  109.977   3.3160  106.457   3.3748 3.520103 4.731303 
1 1 1    1    3    7 o   74.257   2.2979   72.039   4.4562   65.401   5.9965   80.225   6.6594   70.734   3.2462   78.341   3.2550 -7.606911 4.597041 
1 1 1    1    3    8 o  233.558   3.4220  712.914   20.872  745.075   30.617  684.990   28.529  238.657   4.9125  228.843   4.7737 9.813568 6.849889 
1 1 1    1    3    9 o  421.517   5.4317  2323.76   59.792  2342.61   85.122  2305.40   84.007  422.879   7.7079  419.514   7.6678 3.364807 10.87229 
1 1 1    1    3   12 o  155.278   2.8238  314.979   11.451  330.578   16.495  300.469   15.909  159.041   3.9715  151.624   4.0177 7.417374 5.649291 
1 1 1    1    3   13 o  476.045   6.0863  2966.75   75.666  2957.84  106.294  2975.91  107.735  474.727   8.5737  476.149   8.6640 -1.422211 12.18913 
1 1 1    1    3   14 o  194.051   3.1801  492.161   16.116  505.360   22.970  479.363   22.617  196.545   4.4751  191.419   4.5243 5.126038 6.363650 
1 1 1    1    3   15 o  113.718   3.9033  169.193   11.592   0.0000   0.0000  169.193   11.592  ?   ?   113.718   3.9033 0.000000 3.903261 
1 1 1    1    3   16 o  236.564   3.5920  732.382   22.191  728.682   30.945  736.299   31.840  235.713   5.0271  236.917   5.1462 -1.203903 7.194084 
1 1 1    1    3   17 o  133.712   2.7706  233.850   9.6746  234.030   13.324  233.649   14.070  133.663   3.8172  133.529   4.0348 0.1337433 5.554308 
1 1 1    1    3   18 o   80.412   2.6407   84.578   5.5454   82.771   7.4700   86.795   8.2767   79.490   3.5985   81.376   3.8946 -1.886719 5.302551 
1 1 1    1    3   19 o  221.232   3.4738  641.263   20.070  633.712   27.783  649.503   29.025  219.573   4.8451  222.244   5.0008 -2.671097 6.962963 
1 1 1    1    3   20 o  187.158   3.2128  458.843   15.703  470.681   22.266  447.130   22.149  189.266   4.5049  184.447   4.5981 4.819839 6.437143 
1 1 1    1    3   21 o   84.452   2.7175   93.362   5.9935   95.729   8.2064   90.656   8.7743   85.427   3.6784   83.093   4.0434 2.333771 5.466275 
1 1 1    1    3   22 o  143.510   2.9846  269.883   11.186  266.517   15.184  273.877   16.541  142.393   4.0832  144.271   4.3902 -1.878052 5.995517 
1 1 1    1    3   23 o   73.623   2.8812   71.056   5.5396   67.204   7.2127   76.597   8.6503   71.382   3.8837   76.124   4.3695 -4.742020 5.846051 
1 1 1    1    3   24 o   98.197   2.8662  126.534   7.3503  121.271   9.6914  133.660   11.278   95.939   3.8681  100.616   4.2920 -4.677177 5.777866 
1 1 1    1    3   25 o   12.275   4.9656   0.8964   2.4683  -0.2864   2.9966   3.3926   4.3532   12.025   5.2003   18.061   6.7937 -6.036304 8.555560 
1 1 1    1    3   27 o   74.095   2.9941   72.582   5.7936   76.897   8.0050   67.835   8.3958   75.774   4.0600   70.925   4.5570 4.849182 6.103227 
1 1 1    1    3   28 o   51.924   3.3521   36.058   4.5212   47.219   6.2417   23.738   6.5579   59.131   4.0667   40.795   6.3632 18.33622 7.551661 
1 1 1    1    3   29 o   15.787   5.5048   3.2163   2.7880   6.8648   3.6530  -1.8739   4.3148   21.687   6.1609   12.928   5.8717 8.758393 8.510764 
1 1 1    1    4    0 o  117.122   2.2660  179.170   6.9309  175.272   9.6656  183.296   9.9438  115.824   3.1955  118.445   3.2147 -2.621330 4.532706 
1 1 1    1    4    1 o  175.619   2.7626  402.906   12.670  412.341   18.261  394.147   17.595  177.622   3.9367  173.662   3.8796 3.960648 5.527070 
1 1 1    1    4    2 o  181.525   2.8403  430.488   13.464  443.359   19.484  418.721   18.628  184.169   4.0510  178.982   3.9854 5.187256 5.682754 
1 1 1    1    4    3 o   56.196   2.1428   41.251   3.1448   36.319   4.2914   46.970   4.6217   52.627   3.1367   59.957   2.9517 -7.329845 4.307135 
1 1 1    1    4    4 o   80.818   2.2400   85.325   4.7277   84.241   6.6027   86.466   6.7724   80.285   3.1492   81.337   3.1883 -1.052101 4.481349 
1 1 1    1    4    5 o  158.338   2.7140  327.624   11.223  325.252   15.767  330.060   15.977  157.701   3.8285  158.861   3.8511 -1.160004 5.430307 
1 1 1    1    4    6 o   9.3287   3.7588   0.4922   1.4082   2.1048   1.9494  -1.2677   2.0365   13.352   4.6060   8.8687   4.0302 4.483643 6.120338 
1 1 1    1    4    7 o  117.335   2.4866  179.859   7.6194  178.634   10.644  181.147   10.912  116.906   3.4863  117.724   3.5493 -0.8174057 4.975165 
1 1 1    1    4    8 o  181.175   2.9659  428.828   14.033  423.416   19.509  434.631   20.201  179.984   4.1505  182.348   4.2420 -2.364075 5.934754 
1 1 1    1    4   10 o  304.852   4.1887  1214.56   33.347  1205.56   46.610  1224.00   47.730  303.593   5.8788  305.898   5.9748 -2.305664 8.382062 
1 1 1    1    4   12 o  494.867   6.2974  3205.92   81.384  3132.98  111.752  3288.29  118.757  488.624   8.7577  500.493   9.0859 -11.86990 12.61941 
1 1 1    1    4   13 o  115.366   2.6929  173.890   8.1132  181.123   11.442  166.577   11.505  117.709   3.7223  112.877   3.9031 4.831703 5.393456 
1 1 1    1    4   16 o  139.270   2.8182  253.671   10.250  246.193   13.899  262.587   15.177  137.105   3.8817  141.571   4.1050 -4.466171 5.649700 
1 1 1    1    4   17 o  205.370   3.3305  552.182   17.862  549.711   24.812  554.841   25.736  204.656   4.6424  205.574   4.7937 -0.9179382 6.673176 
1 1 1    1    4   18 o  106.148   2.6940  147.413   7.4679  149.163   10.351  145.514   10.785  106.683   3.7154  105.348   3.9200 1.334602 5.400943 
1 1 1    1    4   19 o   74.320   2.7177   72.282   5.2747   67.185   6.9016   79.440   8.1791   71.489   3.7095   77.705   4.0445 -6.216087 5.488024 
1 1 1    1    4   20 o  218.982   3.5160  628.677   20.107  652.790   28.936  606.161   27.961  222.695   4.9754  214.589   4.9894 8.105713 7.046226 
1 1 1    1    4   21 o   7.7321   3.6956  -2.8826   2.1018  -1.4931   2.5207  -6.0518   3.8070   9.9024   4.4938   9.9861   4.8241 -0.8371449E-01 6.592875 
1 1 1    1    4   22 o   42.664   3.3364   24.028   3.6877   24.037   4.7357   24.014   5.8778   42.516   4.3255   42.273   5.4513 0.2431984 6.958883 
1 1 1    1    4   23 o   62.041   3.0619   50.511   4.9610   58.950   6.7676   40.709   7.2936   66.809   3.8957   55.225   5.1153 11.58403 6.429861 
1 1 1    1    4   26 o   23.390   4.8791   7.6070   2.8839   7.1201   3.5552   8.5439   4.9314   22.468   5.9609   24.530   7.2161 -2.062365 9.359693 
1 1 1    1    4   27 o   46.508   3.3372   28.879   4.0263   27.931   5.1925   30.308   6.3764   45.353   4.4410   46.892   5.3000 -1.538807 6.914627 
1 1 1    1    4   28 f   18.169   5.5314   4.6345   2.8600   8.2568   3.6954  -0.7760   4.5164   23.866   5.9499   14.073   6.2263 9.792887 8.612075 
1 1 1    1    4   29 o   51.443   4.7462   36.691   6.3043   36.691   6.3043   0.0000   0.0000   51.443   4.7462  ?   ?  0.000000 4.746176 
1 1 1    1    4   30 o   27.537   5.1381   10.958   3.5590   18.179   5.2677   4.8936   4.8275   35.137   5.9533   19.147   7.1637 15.98929 9.314480 
1 1 1    1    4   31 o   57.098   3.5829   44.593   5.3155   63.699   8.1750   30.599   6.9965   67.234   4.6852   45.395   6.0525 21.83866 7.653995 
1 1 1    1    5    0 o  175.733   2.7756  403.472   12.738  395.710   17.718  411.775   18.325  173.987   3.8995  177.480   3.9537 -3.493774 5.553227 
1 1 1    1    5    1 o  139.872   2.5055  255.588   9.1521  243.968   12.547  268.800   13.379  136.623   3.5167  143.405   3.5724 -6.782379 5.012899 
1 1 1    1    5    2 o  232.154   3.3502  704.455   20.312  732.140   29.731  680.225   27.814  236.546   4.8129  228.019   4.6710 8.527161 6.706843 
1 1 1    1    5    3 o   93.709   3.2130  114.787   7.8631   0.0000   0.0000  114.787   7.8631  ?   ?    93.709   3.2130 0.000000 3.213046 
1 1 1    1    5    4 o  192.932   3.0148  486.526   15.190  485.059   21.364  488.026   21.602  192.547   4.2486  193.132   4.2829 -0.5849915 6.032775 
1 1 1    1    5    5 o  150.845   2.6854  297.331   10.579  282.765   14.399  314.414   15.594  147.054   3.7494  155.059   3.8509 -8.005325 5.374657 
1 1 1    1    5    6 o  109.385   2.4508  156.308   7.0009  159.190   9.9337  153.465   9.8681  110.363   3.4466  108.359   3.4872 2.003868 4.903015 
1 1 1    1    5    8 o  117.107   2.5560  179.132   7.8170  182.029   11.051  176.230   11.059  118.032   3.5850  116.135   3.6464 1.896698 5.113574 
1 1 1    1    5    9 o  484.781   6.1795  3074.47   78.233  3027.71  108.543  3125.03  112.861  480.649   8.6473  488.270   8.8509 -7.620972 12.37394 
1 1 1    1    5   10 o  239.298   3.5491  748.233   22.179  752.481   31.311  743.956   31.422  239.896   4.9978  238.530   5.0443 1.365845 7.100932 
1 1 1    1    5   11 o   68.484   3.9657   61.505   7.0621   0.0000   0.0000   61.505   7.0621  ?   ?    68.484   3.9657 0.000000 3.965655 
1 1 1    1    5   12 o  293.808   4.1210  1128.64   31.620  1104.88   43.541  1155.16   45.996  290.522   5.7388  297.034   5.9295 -6.512024 8.251815 
1 1 1    1    5   13 o   50.547   4.4914   33.694   5.8671   0.0000   0.0000   33.694   5.8671  ?   ?    50.547   4.4914 0.000000 4.491411 
1 1 1    1    5   14 o   35.698   3.3518   16.813   3.0881   16.993   4.1698   16.594   4.5958   35.733   4.5732   35.216   5.1494 0.5177689 6.886997 
1 1 1    1    5   15 o  236.474   3.6039  731.937   22.256  754.204   31.958  710.967   31.013  239.756   5.1040  232.783   5.1015 6.973297 7.216410 
1 1 1    1    5   16 o   65.963   4.1387   57.259   7.0934   0.0000   0.0000   57.259   7.0934  ?   ?    65.963   4.1387 0.000000 4.138730 
1 1 1    1    5   17 o  125.592   2.7939  206.374   9.1636  208.663   12.654  203.850   13.287  126.174   3.8404  124.680   4.0808 1.494057 5.603723 
1 1 1    1    5   18 o   60.758   2.8238   48.315   4.4806   45.796   5.9171   51.700   6.8599   58.970   3.8636   62.622   4.2192 -3.652412 5.720973 
1 1 1    1    5   19 o   37.456   3.4184   18.539   3.3070   19.080   4.2781   17.735   5.2127   37.858   4.4098   36.244   5.6950 1.613407 7.202720 
1 1 1    1    5   20 o  107.156   2.8583  150.357   7.9986  138.053   10.466  167.632   12.402  102.552   3.9080  112.959   4.2041 -10.40662 5.739945 
1 1 1    1    5   21 o   35.020   3.6352   16.271   3.2762   19.622   4.1703   10.867   5.2952   38.398   4.2288   28.029   7.1969 10.36960 8.347339 
1 1 1    1    5   22 o   62.790   3.1104   51.720   5.1004   50.594   6.6731   53.300   7.9094   61.855   4.1552   63.361   4.8160 -1.505978 6.360817 
1 1 1    1    5   24 f   26.561   4.4209   9.6002   2.9588   13.796   3.9180   4.0315   4.5137   31.849   4.8649   18.958   6.9575 12.89086 8.489673 
1 1 1    1    5   25 o   52.766   3.2220   36.903   4.4186   37.359   5.6442   36.182   7.1013   52.845   4.1224   51.583   5.3494 1.262115 6.753530 
1 1 1    1    5   26 o   26.112   4.5315   9.3972   2.9781   7.0079   3.7102   13.725   4.9934   22.232   6.1716   31.060   6.3698 -8.827921 8.869216 
1 1 1    1    5   27 o   50.055   3.3347   33.510   4.3341   38.527   5.8551   27.430   6.4461   53.308   4.2408   44.251   5.7114 9.057636 7.113674 
1 1 1    1    5   28 f   9.8763   4.4852  -1.2843   2.5168   0.3346   3.1228  -4.2845   4.2513   12.631   5.3825   11.409   5.3962 1.221511 7.621640 
1 1 1    1    5   29 o   25.703   5.3404   9.5739   3.4676   6.2188   4.6267   13.874   5.2380   20.727   7.0986   30.280   6.7913 -9.553162 9.824055 
1 1 1    1    5   30 o   57.258   3.4893   44.685   5.1927   47.403   7.4204   42.076   7.2690   57.767   4.9670   54.200   5.1993 3.567459 7.190517 
1 1 1    1    6    0 o   47.506   3.1136   29.625   3.8414   0.0000   0.0000   29.625   3.8414  ?   ?    47.506   3.1136 0.000000 3.113560 
1 1 1    1    6    1 o   78.820   2.1973   81.164   4.5229   76.448   6.2469   86.359   6.5570   76.475   3.1279   81.283   3.0890 -4.807243 4.396039 
1 1 1    1    6    2 o  382.958   4.9816  1920.19   49.822  1935.16   71.019  1905.69   69.911  383.916   7.0834  380.998   7.0263 2.917267 9.977189 
1 1 1    1    6    3 f  297.998   4.0662  1161.56   31.645  1139.73   43.854  1185.27   45.708  294.940   5.6936  300.752   5.8195 -5.811646 8.141458 
1 1 1    1    6    4 o  142.221   2.6272  264.277   9.7577  266.276   13.822  262.292   13.777  142.713   3.7086  141.641   3.7246 1.072418 5.256046 
1 1 1    1    6    6 o  282.474   3.9468  1042.80   29.115  1024.10   40.386  1063.04   42.013  279.812   5.5268  285.071   5.6433 -5.259674 7.898873 
1 1 1    1    6    7 o  200.066   3.1743  522.907   16.585  498.455   22.429  552.403   24.635  195.288   4.3979  205.576   4.5886 -10.28799 6.355854 
1 1 1    1    6    8 o   96.173   3.6248  120.851   9.1039   0.0000   0.0000  120.851   9.1039  ?   ?    96.173   3.6248 0.000000 3.624785 
1 1 1    1    6    9 f   73.548   2.5723   70.657   4.9407   72.516   6.8824   68.681   7.0970   74.497   3.5376   72.399   3.7666 2.098000 5.167382 
1 1 1    1    6   10 o  480.642   6.1417  3023.55   77.091  3037.74  109.502  3009.61  108.550  481.204   8.7136  478.979   8.6780 2.224182 12.29776 
1 1 1    1    6   11 o  557.662   7.0458  4075.74  102.611  4013.74  142.257  4142.99  148.151  552.430   9.8605  561.152   10.109 -8.721375 14.12203 
1 1 1    1    6   12 o  238.398   3.6130  743.064   22.494  746.807   31.661  739.248   31.964  238.849   5.0758  237.628   5.1507 1.220749 7.231408 
1 1 1    1    6   13 o  215.670   3.3928  608.285   19.109  580.747   25.686  642.416   28.596  210.589   4.6706  221.449   4.9447 -10.86058 6.801760 
1 1 1    1    6   14 o  120.368   2.7459  189.435   8.6316  186.289   11.795  193.062   12.665  119.294   3.7860  121.427   3.9940 -2.132454 5.503244 
1 1 1    1    6   15 o   31.286   3.5748   12.983   2.8683   15.290   3.9225   10.331   4.2052   33.842   4.5538   27.492   6.0235 6.350119 7.551163 
1 1 1    1    6   16 o   17.917   6.6055   3.3459   4.0750   0.0000   0.0000   3.3459   4.0750  ?   ?    17.917   6.6055 0.000000 6.605492 
1 1 1    1    6   17 o   60.301   2.8547   47.590   4.4954   49.413   6.0689   45.373   6.6916   61.272   3.8116   58.624   4.4030 2.648586 5.823627 
1 1 1    1    6   18 o   73.080   2.7974   69.908   5.3389   63.001   7.0138   79.422   8.2324   69.189   3.8976   77.685   4.0720 -8.495522 5.636708 
1 1 1    1    6   19 o  154.931   3.0577  314.425   12.372  300.289   16.532  332.419   18.652  151.200   4.1868  159.012   4.4916 -7.812698 6.140283 
1 1 1    1    6   20 o   87.775   2.8577  100.917   6.5507  104.304   8.9285   96.969   9.6407   89.124   3.8361   85.763   4.3183 3.361534 5.776068 
1 1 1    1    6   22 o   69.918   2.9946   64.151   5.4678   68.428   7.3973   58.998   8.1183   71.973   3.9506   66.652   4.6940 5.321793 6.135233 
1 1 1    1    6   23 o   80.721   2.9893   85.634   6.3015   81.810   8.3255   90.763   9.6422   78.581   4.0709   82.655   4.4837 -4.074432 6.056079 
1 1 1    1    6   24 o   52.126   3.2027   35.974   4.3386   33.340   5.4557   40.505   7.1558   49.917   4.2248   54.783   5.0588 -4.865715 6.590957 
1 1 1    1    6   25 o   90.846   2.9808  108.970   7.0720  108.888   9.4368  109.074   10.681   90.415   3.9966   90.123   4.5529 0.2921066 6.058198 
1 1 1    1    6   26 o   78.010   3.0458   80.651   6.2050   78.962   8.2288   82.878   9.4472   76.616   4.1279   78.195   4.6472 -1.578972 6.215781 
1 1 1    1    6   27 o   87.091   3.0618  100.947   6.9639  110.472   9.8069   91.260   9.8904   90.392   4.1544   81.686   4.6555 8.705284 6.239660 
1 1 1    1    6   28 o   51.130   3.4767   35.302   4.6147   40.147   6.3979   30.048   6.6626   53.900   4.5889   45.915   5.6774 7.985485 7.300073 
1 1 1    1    6   29 o   46.535   3.7566   29.671   4.5263   37.171   6.6421   23.169   6.1848   51.202   5.0324   39.541   6.1927 11.66100 7.979580 
1 1 1    1    6   30 o   26.351   5.6821   10.393   3.7951   7.9702   5.2530   13.038   5.4890   22.436   7.5644   28.489   7.3341 -6.053349 10.53606 
1 1 1    1    7    1 o  101.431   2.3374  134.409   6.1916  132.295   8.6810  136.599   8.8335  100.604   3.3042  102.227   3.3088 -1.623375 4.676082 
1 1 1    1    7    4 o  297.410   4.0998  1156.15   31.843  1169.08   45.521  1143.76   44.560  298.914   5.8313  295.666   5.7710 3.248413 8.204171 
1 1 1    1    7    5 o  232.693   4.8950  707.898   29.746  707.898   29.746   0.0000   0.0000  232.693   4.8950  ?   ?  0.000000 4.894995 
1 1 1    1    7    6 o  215.561   4.7253  607.411   26.601   0.0000   0.0000  607.411   26.601  ?   ?   215.561   4.7253 0.000000 4.725315 
1 1 1    1    7    7 o  135.078   2.7200  238.340   9.5950  230.036   13.200  247.642   13.971  132.680   3.8096  137.661   3.8863 -4.981705 5.442070 
1 1 1    1    7    8 o  398.877   5.2291  2080.68   54.470  2043.61   75.298  2121.38   78.893  395.022   7.2991  402.433   7.5067 -7.411285 10.47029 
1 1 1    1    7    9 o  359.302   4.8065  1688.17   45.100  1639.08   61.699  1744.49   66.091  353.800   6.6777  364.959   6.9343 -11.15903 9.626828 
1 1 1    1    7   10 o  230.969   3.5132  697.226   21.191  703.817   30.073  690.726   29.866  231.950   4.9646  229.782   4.9770 2.168381 7.029736 
1 1 1    1    7   11 o  313.131   4.3422  1282.68   35.508  1284.22   50.088  1281.11   50.345  313.034   6.1270  312.648   6.1661 0.3860779 8.692596 
1 1 1    1    7   12 o  153.474   2.9385  307.910   11.778  307.372   16.437  308.478   16.884  153.258   4.1069  153.525   4.2111 -0.2666016 5.882129 
1 1 1    1    7   13 o  102.815   2.6972  138.202   7.2423  153.180   10.455  124.383   10.042  108.185   3.7004   97.472   3.9450 10.71325 5.408879 
1 1 1    1    7   14 o  162.571   3.0167  345.775   12.808  354.463   18.117  337.095   18.108  164.449   4.2186  160.354   4.3242 4.094925 6.041133 
1 1 1    1    7   15 o  101.005   2.7371  133.461   7.2198  130.614   9.8288  136.798   10.640   99.838   3.7697  102.153   3.9884 -2.314766 5.487998 
1 1 1    1    7   16 o  126.060   3.9612  208.404   13.041  208.404   13.041   0.0000   0.0000  126.060   3.9612  ?   ?  0.000000 3.961246 
1 1 1    1    7   17 o   90.854   2.7966  108.044   6.6353  112.604   9.2523  103.215   9.5210   92.655   3.8237   88.677   4.1113 3.977997 5.614582 
1 1 1    1    7   18 o  185.551   3.2640  451.163   15.816  443.404   21.667  460.012   23.141  183.650   4.5178  186.995   4.7386 -3.344315 6.547096 
1 1 1    1    7   20 o   69.073   3.0066   62.545   5.4234   60.891   7.1846   64.736   8.2689   67.923   4.0691   69.950   4.5513 -2.027222 6.105038 
1 1 1    1    7   21 o  113.744   2.9900  169.720   8.8816  176.954   12.346  161.959   12.787  115.913   4.0783  110.811   4.4187 5.102226 6.013119 
1 1 1    1    7   22 o   17.467   5.4410   4.0420   2.7486   4.4593   3.5948   3.4548   4.2645   18.728   6.2579   18.109   6.7413 0.6194801 9.198163 
1 1 1    1    7   23 o   23.857   4.9409   7.8624   2.9770   10.041   3.7801   4.3048   4.8307   26.889   5.5664   19.539   7.1937 7.350225 9.095786 
1 1 1    1    7   24 o   20.113   5.3923   5.6501   2.8902   5.8204   3.5055   5.2888   5.1074   20.493   6.0983   20.721   7.4297 -0.2283669 9.611976 
1 1 1    1    7   25 o   52.064   3.2896   36.093   4.4498   40.388   5.9398   30.599   6.7175   54.769   4.1845   47.066   5.5735 7.702560 6.969482 
1 1 1    1    7   26 o   20.197   5.4500   5.8177   2.9411   8.6010   3.7688   1.4824   4.7035   24.400   5.9646   16.183   6.7328 8.216539 8.994857 
1 1 1    1    7   27 o   26.529   4.6871   9.9048   3.1286   9.3293   4.1031   10.704   4.8355   25.130   6.2720   26.690   6.8902 -1.559547 9.317342 
1 1 1    1    7   28 o   46.056   3.8231   29.012   4.5567   26.890   6.1022   31.687   6.8511   43.296   5.5227   46.899   5.7117 -3.603371 7.945055 
1 1 1    1    7   29 o   27.240   7.7455   12.129   5.7712   0.0000   0.0000   12.129   5.7712  ?   ?    27.240   7.7455 0.000000 7.745495 
1 1 1    1    8    2 o  415.691   5.3763  2260.01   58.364  2287.90   83.747  2233.67   81.383  417.896   7.6737  412.937   7.5467 4.959808 10.76281 
1 1 1    1    8    3 o  150.363   2.7623  295.338   10.847  308.963   15.731  282.989   14.976  153.762   3.9174  147.158   3.8970 6.604523 5.525686 
1 1 1    1    8    4 o  571.239   7.1676  4271.73  106.926  4229.46  149.363  4316.17  153.142  567.703   10.075  573.449   10.226 -5.746460 14.35505 
1 1 1    1    8    5 o   62.088   2.6507   50.354   4.2980   53.882   6.0619   46.789   6.0948   64.113   3.6355   59.708   3.9307 4.405399 5.354133 
1 1 1    1    8    6 o   66.565   2.6637   57.879   4.6305   59.495   6.4876   56.200   6.6111   67.374   3.7014   65.463   3.8844 1.910934 5.365535 
1 1 1    1    8    7 o  131.635   2.7715  226.362   9.5274  233.513   13.554  219.380   13.395  133.669   3.8829  129.559   3.9588 4.110474 5.545208 
1 1 1    1    8    8 f  360.798   4.8396  1702.44   45.600  1674.03   63.356  1732.97   65.684  357.506   6.7860  363.724   6.9150 -6.218018 9.688500 
1 1 1    1    8    9 o  142.195   4.0966  264.370   15.212   0.0000   0.0000  264.370   15.212  ?   ?   142.195   4.0966 0.000000 4.096588 
1 1 1    1    8   10 o  183.061   3.1656  438.026   15.134  435.446   21.245  440.682   21.563  182.429   4.4592  183.519   4.4992 -1.090179 6.334616 
1 1 1    1    8   11 o   66.880   2.7939   58.467   4.8798   58.467   6.6871   58.466   7.1369   66.738   3.8532   66.713   4.1165 0.2556610E-01 5.638524 
1 1 1    1    8   12 o  125.247   2.8165  205.109   9.2124  212.033   13.158  198.452   12.902  127.259   3.9593  123.112   4.0129 4.147392 5.637352 
1 1 1    1    8   13 o  170.798   3.0911  381.694   13.788  378.523   19.193  385.077   19.820  169.921   4.3250  171.369   4.4286 -1.448181 6.190227 
1 1 1    1    8   14 o  101.094   2.7591  133.703   7.2843  135.175   10.124  132.123   10.489  101.562   3.8171  100.391   4.0006 1.170982 5.529540 
1 1 1    1    8   15 o  141.898   2.9497  263.549   10.931  272.427   15.479  254.719   15.438  144.105   4.1132  139.322   4.2429 4.782867 5.909391 
1 1 1    1    8   16 o  306.260   4.3642  1231.91   34.905  1219.92   48.615  1244.66   50.147  303.910   6.1254  306.902   6.2568 -2.991211 8.756025 
1 1 1    1    8   18 o   80.798   2.9657   85.517   6.2577   87.772   8.5568   82.925   9.1751   81.748   4.0081   79.283   4.4493 2.465111 5.988447 
1 1 1    1    8   19 o  126.130   2.9800  208.515   9.8158  199.552   13.166  219.731   14.728  123.185   4.0927  129.201   4.3650 -6.015724 5.983613 
1 1 1    1    8   20 o   55.536   3.2569   40.622   4.7029   42.009   6.2744   38.844   7.1044   56.302   4.2998   53.963   5.1018 2.339737 6.672078 
1 1 1    1    8   21 o   46.916   3.5049   29.117   4.2633   25.802   5.4554   34.318   6.8330   43.882   4.8410   50.580   5.2494 -6.698372 7.140861 
1 1 1    1    8   22 o   58.185   3.2860   44.737   4.9728   43.202   6.4854   46.928   7.7466   56.907   4.3981   59.125   5.0659 -2.217850 6.708681 
1 1 1    1    8   23 o   16.621   5.3977   3.6272   2.6812   0.8245   3.3080   8.9933   4.5773   13.694   5.6675   25.179   6.8010 -11.48512 8.852885 
1 1 1    1    8   24 o   56.568   3.2871   42.538   4.8350   41.975   6.2832   43.355   7.5710   55.825   4.3440   56.374   5.2012 -0.5493202 6.776660 
1 1 1    1    8   25 o   7.5702   3.6632  -3.5106   2.2189  -2.0706   2.6167  -7.1962   4.1863   9.5245   4.4154   10.047   4.9004 -0.5225706 6.596169 
1 1 1    1    8   26 o   31.906   4.4883   14.113   3.6364   18.832   4.6756   6.8890   5.7851   36.694   5.0100   22.208   7.9132 14.48623 9.365825 
1 1 1    1    8   27 o   17.262   5.8593   4.0855   3.1520   7.8858   4.1493  -1.0997   4.8467   22.928   6.5834   14.161   6.3455 8.767251 9.143654 
1 1 1    1    8   28 o   19.470   6.1074   5.6364   3.4563   9.3006   4.8588   1.8831   4.9176   24.296   7.1672   16.254   6.8319 8.041779 9.901684 
1 1 1    1    8   29 o   14.992   5.8909   2.4581   3.3744   3.4795   4.4097   1.0148   5.2418   17.081   6.7270   15.773   6.8495 1.307329 9.600417 
1 1 1    1    9    0 o  268.331   3.8088  940.851   26.690  920.180   36.904  963.521   38.648  265.276   5.3270  271.442   5.4520 -6.166382 7.622398 
1 1 1    1    9    1 o  205.554   4.5731  552.290   24.549  552.290   24.549   0.0000   0.0000  205.554   4.5731  ?   ?  0.000000 4.573085 
1 1 1    1    9    2 o  241.225   3.5871  760.305   22.598  794.449   33.206  730.851   30.841  246.497   5.1583  236.435   4.9949 10.06252 7.180319 
1 1 1    1    9    3 o  159.096   2.9005  330.653   12.051  340.883   17.357  321.131   16.745  161.503   4.1153  156.755   4.0905 4.748077 5.802400 
1 1 1    1    9    4 o  225.640   3.4485  665.240   20.321  657.488   28.375  673.401   29.116  224.251   4.8452  226.945   4.9126 -2.693451 6.899987 
1 1 1    1    9    5 o  137.683   4.0271  247.762   14.480   0.0000   0.0000  247.762   14.480  ?   ?   137.683   4.0271 0.000000 4.027146 
1 1 1    1    9    6 o  174.208   3.0567  396.514   13.906  395.693   19.475  397.367   19.863  173.977   4.2864  174.341   4.3628 -0.3638611 6.116121 
1 1 1    1    9    7 o  301.826   4.2293  1191.10   33.336  1186.09   46.966  1196.17   47.325  300.996   5.9749  302.269   5.9952 -1.273315 8.464152 
1 1 1    1    9    8 o  178.124   3.1193  414.647   14.510  420.624   20.611  408.774   20.431  179.327   4.4011  176.781   4.4254 2.545731 6.241364 
1 1 1    1    9    9 o   95.614   2.7502  119.473   6.8672  120.454   9.5603  118.428   9.8706   95.968   3.8146   95.151   3.9723 0.8169785 5.507292 
1 1 1    1    9   10 o  234.395   3.6133  718.738   22.118  710.194   30.842  727.785   31.736  232.788   5.0732  235.639   5.1572 -2.850906 7.234263 
1 1 1    1    9   11 o  237.017   3.6468  735.288   22.573  720.801   31.278  751.035   32.609  234.401   5.1096  239.243   5.2193 -4.841248 7.304029 
1 1 1    1    9   12 f  102.609   2.7608  137.709   7.3981  142.210   10.445  133.177   10.480  104.191   3.8387  100.816   3.9806 3.375313 5.529966 
1 1 1    1    9   13 o   33.785   3.6462   15.127   3.1661   18.896   4.3482   10.873   4.6191   37.680   4.5083   28.158   6.4235 9.521448 7.847710 
1 1 1    1    9   14 o   79.572   2.8031   82.859   5.8250   74.163   7.7146   94.392   8.8841   75.098   3.9475   84.832   4.0101 -9.734589 5.627050 
1 1 1    1    9   16 o  125.762   3.7959  207.523   12.467  204.589   16.872  211.050   18.502  124.609   5.1846  126.466   5.6022 -1.857079 7.633123 
1 1 1    1    9   17 o  137.151   4.3842  247.347   15.703   0.0000   0.0000  247.347   15.703  ?   ?   137.151   4.3842 0.000000 4.384221 
1 1 1    1    9   18 o  118.313   2.9525  183.448   9.1226  183.836   12.472  183.002   13.378  118.250   4.0388  117.919   4.3442 0.3313599 5.931614 
1 1 1    1    9   19 o   67.144   3.0311   59.136   5.3150   53.157   6.9263   67.699   8.2890   63.392   4.2077   71.519   4.4602 -8.127632 6.131775 
1 1 1    1    9   20 o  122.767   3.0276  197.879   9.7066  187.654   12.890  211.271   14.752  119.272   4.1383  126.449   4.4673 -7.176964 6.089537 
1 1 1    1    9   21 o   69.807   3.0683   64.095   5.5936   65.965   7.4118   61.620   8.5257   70.520   4.0414   67.920   4.8382 2.600464 6.304087 
1 1 1    1    9   22 o   27.915   4.7565   10.686   3.3433   9.3400   4.1884   13.051   5.5502   25.723   6.2879   30.247   7.1408 -4.524176 9.514663 
1 1 1    1    9   23 o   97.556   3.0296  125.771   7.7184  123.964   10.279  128.107   11.688   96.385   4.0835   97.712   4.5802 -1.327187 6.136194 
1 1 1    1    9   24 o   79.058   3.0887   82.894   6.3769   85.839   8.6442   79.379   9.4457   79.850   4.1597   76.427   4.7561 3.423744 6.318510 
1 1 1    1    9   25 o   45.053   3.5927   27.379   4.1920   28.852   5.4112   25.168   6.6293   45.809   4.5847   41.875   6.2537 3.934433 7.754282 
1 1 1    1    9   26 o   31.073   4.7768   13.590   3.7521   17.708   4.9903   8.2331   5.6912   35.098   5.6350   23.396   7.8736 11.70189 9.682344 
1 1 1    1    9   27 o   23.319   7.5825   8.5084   5.2902   0.0000   0.0000   8.5084   5.2902  ?   ?    23.319   7.5825 0.000000 7.582469 
1 1 1    1    9   28 f   18.153   6.1238   4.8297   3.4427   6.0387   4.8515   3.6034   4.8862   20.091   7.2372   17.585   7.0310 2.506359 10.09024 
1 1 1    1   10    0 o  280.815   3.9512  1030.55   28.976  1016.82   40.422  1045.05   41.559  278.825   5.5513  282.663   5.6300 -3.837433 7.906536 
1 1 1    1   10    1 o  455.076   5.8370  2709.23   69.370  2676.97   96.755  2743.35   99.510  451.947   8.1977  457.488   8.3290 -5.541748 11.68650 
1 1 1    1   10    2 o  350.489   4.7012  1606.07   43.030  1582.47   59.868  1631.29   61.891  347.691   6.5933  352.998   6.7137 -5.306519 9.409856 
1 1 1    1   10    3 o  218.794   3.4292  625.526   19.594  640.780   28.215  611.317   27.232  221.365   4.8806  216.220   4.8227 5.145416 6.861369 
1 1 1    1   10    4 o  201.787   3.2973  532.062   17.376  548.760   25.104  516.705   24.075  204.854   4.6925  198.784   4.6376 6.069901 6.597503 
1 1 1    1   10    5 o  139.885   2.8976  255.664   10.585  256.528   14.851  254.772   15.092  140.079   4.0596  139.596   4.1398 0.4834900 5.798100 
1 1 1    1   10    6 o  219.203   3.4711  628.054   19.871  613.884   27.482  643.577   28.764  216.611   4.8582  221.778   4.9664 -5.166901 6.947441 
1 1 1    1   10    8 o  168.906   3.0905  372.982   13.632  367.283   19.026  378.995   19.543  167.511   4.3493  170.156   4.3979 -2.645050 6.185254 
1 1 1    1   10    9 o  241.716   3.6772  764.545   23.212  750.655   32.191  779.590   33.502  239.264   5.1518  243.810   5.2617 -4.545837 7.363855 
1 1 1    1   10   10 o  219.149   3.5035  628.608   20.051  620.693   27.926  637.030   28.807  217.514   4.9161  220.338   5.0063 -2.824799 7.016532 
1 1 1    1   10   11 o   65.431   2.9190   56.012   4.9879   63.145   7.1038   49.076   7.0051   69.305   3.9412   61.009   4.4269 8.296040 5.927064 
1 1 1    1   10   12 o  219.345   3.5181  630.258   20.153  611.365   27.680  651.568   29.397  215.702   4.9139  222.641   5.0560 -6.938461 7.050456 
1 1 1    1   10   14 o  159.788   4.1324  335.193   17.244  394.435   26.507  291.726   22.705  172.862   5.8718  148.668   5.8481 24.19373 8.287271 
1 1 1    1   10   15 o   85.447   2.8343   95.598   6.3246   89.386   8.4527  103.500   9.5332   82.520   3.9223   88.773   4.1121 -6.253128 5.682767 
1 1 1    1   10   16 o  169.507   3.1991  376.606   14.162  378.763   19.719  374.308   20.351  169.693   4.4497  168.643   4.6209 1.049088 6.414999 
1 1 1    1   10   17 o   79.316   4.0885   82.939   8.4399   82.939   8.4399   0.0000   0.0000   79.316   4.0885  ?   ?  0.000000 4.088461 
1 1 1    1   10   18 o   94.015   2.9648  115.917   7.2792  102.503   9.3980  136.031   11.508   88.238   4.0784  101.595   4.3375 -13.35711 5.953753 
1 1 1    1   10   19 o   35.448   4.1455   16.793   3.7651   15.611   4.8781   18.534   5.9217   33.809   5.7295   36.736   6.4055 -2.926754 8.593980 
1 1 1    1   10   20 o   95.392   2.9830  119.612   7.4313  127.189   10.320  111.453   10.710   98.100   4.0283   91.703   4.4719 6.396996 6.018736 
1 1 1    1   10   21 f   18.670   5.1894   4.8174   2.6214   3.5967   3.2092   7.2655   4.5446   17.049   5.9081   22.900   6.9729 -5.850544 9.139317 
1 1 1    1   10   22 o   46.586   3.4687   28.926   4.1898   26.598   5.2635   32.952   6.9221   44.312   4.6161   49.023   5.5017 -4.711361 7.181750 
1 1 1    1   10   23 o   53.974   3.3553   38.860   4.7061   44.585   6.4178   32.201   6.9215   57.446   4.3093   48.199   5.6033 9.246712 7.068771 
1 1 1    1   10   24 o   15.722   5.4327   3.1855   2.7125   6.9066   3.6452  -1.4316   4.0604   21.834   6.1374   12.850   5.7790 8.983982 8.429996 
1 1 1    1   10   25 o   47.753   3.5983   30.893   4.4543   29.698   5.9083   32.466   6.7801   46.062   4.9915   47.829   5.5302 -1.766743 7.449673 
1 1 1    1   10   26 o   16.807   6.0985   3.6853   3.4537   2.6546   4.6108   5.0029   5.2132   16.732   6.7804   19.521   7.4133 -2.789019 10.04646 
1 1 1    1   10   28 o   19.693   6.4716   5.9614   3.8499   4.2927   5.1455   8.0836   5.8027   18.280   7.2452   22.261   7.9259 -3.981182 10.73843 
1 1 1    1   11    0 f  185.703   3.2513  450.608   15.768  398.387   20.542  525.515   24.602  174.556   4.5061  200.471   4.6992 -25.91417 6.510616 
1 1 1    1   11    1 o  182.629   3.1081  435.799   14.824  407.920   19.841  471.025   22.303  176.638   4.3011  189.798   4.4995 -13.16057 6.224597 
1 1 1    1   11    2 o  130.291   4.0343  221.924   13.727   0.0000   0.0000  221.924   13.727  ?   ?   130.291   4.0343 0.000000 4.034338 
1 1 1    1   11    3 o   66.655   2.9326   58.053   5.1049   61.184   7.3817   55.184   7.0674   68.279   4.1596   64.829   4.1969 3.450142 5.909008 
1 1 1    1   11    4 o  135.911   2.8781  241.375   10.215  266.854   15.271  220.742   13.742  142.850   4.0936  129.925   4.0502 12.92522 5.758600 
1 1 1    1   11    5 o   33.317   3.9160   14.717   3.3422   21.111   4.8870   9.0984   4.5811   39.876   4.7886   25.859   6.7216 14.01751 8.252904 
1 1 1    1   11    6 o  215.888   4.9238  610.449   27.760   0.0000   0.0000  610.449   27.760  ?   ?   215.888   4.9238 0.000000 4.923767 
1 1 1    1   11    7 o  227.502   3.5539  677.119   21.115  665.949   29.370  689.069   30.378  225.409   4.9892  229.274   5.0735 -3.864716 7.115672 
1 1 1    1   11    8 f  213.936   3.4338  598.909   19.185  606.175   27.300  591.819   26.966  215.000   4.8621  212.439   4.8605 2.560974 6.874938 
1 1 1    1   11    9 o   77.192   2.7893   77.935   5.6228   79.463   7.7695   76.255   8.1477   77.888   3.8197   76.171   4.1111 1.717148 5.611755 
1 1 1    1   11   10 o   96.840   4.0919  122.966   10.348   0.0000   0.0000  122.966   10.348  ?   ?    96.840   4.0919 0.000000 4.091882 
1 1 1    1   11   12 o  215.623   4.0467  610.085   22.787  602.714   28.170  624.039   38.760  214.027   5.0399  217.090   6.8367 -3.062683 8.493556 
1 1 1    1   11   13 o   64.043   3.0044   53.714   5.0249   55.057   6.9301   52.225   7.2965   64.625   4.1278   62.881   4.4724 1.743866 6.086126 
1 1 1    1   11   14 o   97.161   2.8691  123.624   7.2801  131.685   10.291  115.549   10.301  100.152   3.9345   93.779   4.2059 6.372940 5.759358 
1 1 1    1   11   15 o   78.278   2.9115   80.267   5.9517   79.302   8.0138   81.454   8.8879   77.599   3.9677   78.582   4.3479 -0.9826508 5.886136 
1 1 1    1   11   16 o   75.429   3.0576   74.590   6.0229   79.410   8.2980   69.224   8.7559   77.596   4.1095   72.327   4.6604 5.268600 6.213484 
1 1 1    1   11   17 o  153.924   3.1593  310.925   12.700  319.783   17.797  301.734   18.128  155.743   4.3755  151.212   4.5906 4.531708 6.341834 
1 1 1    1   11   18 o   13.218   5.2480   1.2505   2.7041   1.9878   3.6252   0.3260   4.0598   15.612   6.1145   14.622   6.1798 0.9901848 8.693549 
1 1 1    1   11   19 o   36.376   4.0531   17.697   3.7848   16.104   4.9367   19.970   5.8951   34.276   5.7164   38.139   6.1262 -3.862408 8.378969 
1 1 1    1   11   20 o   67.376   3.1455   59.869   5.5346   59.593   7.2914   60.244   8.5015   66.839   4.1986   66.952   4.8962 -0.1134186 6.449867 
1 1 1    1   11   21 o   16.540   5.4262   3.5900   2.7070   4.3613   3.4945   2.4326   4.2805   18.305   6.1697   16.775   6.6210 1.530811 9.049999 
1 1 1    1   11   22 o   53.379   3.3588   38.002   4.6582   33.237   5.9645   45.455   7.4588   49.416   4.6775   57.692   5.0000 -8.276783 6.846828 
1 1 1    1   11   23 o   52.706   3.5585   37.344   4.8694   38.263   6.4791   36.151   7.3814   52.772   4.7523   50.765   5.6643 2.006920 7.393787 
1 1 1    1   11   24 o   15.447   5.4768   3.0342   2.7679   2.6535   3.4900   3.6797   4.5441   15.693   6.0400   17.908   6.8922 -2.214909 9.164279 
1 1 1    1   11   26 o   11.011   5.0479  -1.6736   3.2868   0.7730   4.6386  -4.1405   4.6578   14.944   6.4664   11.908   5.6369 3.036210 8.578391 
1 1 1    1   11   27 o   33.101   5.1226   16.044   4.2851   19.104   6.0278   12.917   6.0928   34.761   6.8835   27.538   7.9982 7.223076 10.55242 
1 1 1    1   12    0 o  164.925   3.0927  355.469   13.320  341.400   18.883  369.405   18.793  161.553   4.4756  168.061   4.2819 -6.508026 6.194034 
1 1 1    1   12    1 o  107.640   3.3608  151.453   9.4473  118.148   16.307  168.279   11.591   94.694   6.6361  113.440   3.9124 -18.74588 7.703567 
1 1 1    1   12    2 o   71.988   3.9899   67.989   7.4716   67.989   7.4716   0.0000   0.0000   71.988   3.9899  ?   ?  0.000000 3.989943 
1 1 1    1   12    3 o  254.065   3.7907  844.304   25.151  835.748   35.151  853.279   36.003  252.564   5.3293  255.187   5.4024 -2.623322 7.588663 
1 1 1    1   12    4 o  106.959   2.7853  149.541   7.7800  143.202   10.763  156.478   11.259  104.612   3.9397  109.354   3.9424 -4.741371 5.573504 
1 1 1    1   12    5 o  107.493   2.7765  151.061   7.7943  154.671   11.091  147.537   10.956  108.705   3.9067  106.166   3.9517 2.539612 5.556783 
1 1 1    1   12    6 o   96.630   2.7700  122.094   6.9902  132.554   10.220  112.898   9.5822  100.616   3.8894   92.852   3.9516 7.763336 5.544632 
1 1 1    1   12    7 o   97.225   2.7834  123.633   7.0672  130.176   10.094  117.343   9.8974   99.688   3.8775   94.636   4.0047 5.051338 5.574255 
1 1 1    1   12    8 o  130.524   2.9229  222.917   9.9632  234.671   14.428  212.203   13.775  133.783   4.1297  127.216   4.1461 6.567375 5.851931 
1 1 1    1   12   10 o  119.068   2.9309  185.579   9.1135  181.464   12.641  190.032   13.151  117.600   4.1162  120.334   4.1846 -2.734535 5.869763 
1 1 1    1   12   11 o  132.583   2.9654  230.173   10.268  227.485   14.179  233.136   14.888  131.636   4.1245  133.233   4.2790 -1.597534 5.943202 
1 1 1    1   12   12 o   53.309   3.2719   37.383   4.5330   37.240   6.1747   37.549   6.6760   53.034   4.5007   53.195   4.8594 -0.1602631 6.623435 
1 1 1    1   12   13 o   31.737   4.2936   13.476   3.4673   9.3853   4.5848   18.942   5.2995   26.106   6.6932   37.480   5.5848 -11.37364 8.717194 
1 1 1    1   12   14 o  147.912   3.1181  286.769   12.044  286.338   16.822  287.223   17.252  147.531   4.3663  147.732   4.4718 -0.2009125 6.249880 
1 1 1    1   12   15 o   15.877   5.4452   3.0553   2.7225   4.4498   3.9929   1.8437   3.7217   19.131   6.5925   15.638   6.1733 3.493272 9.031621 
1 1 1    1   12   16 o   86.116   2.9686   97.279   6.6763   99.565   9.1409   94.665   9.7743   86.956   4.0253   84.601   4.4395 2.355629 5.992667 
1 1 1    1   12   17 o   38.533   3.9369   19.771   3.9060   15.940   5.1272   25.069   6.0298   34.098   5.9756   43.092   5.4822 -8.994053 8.109376 
1 1 1    1   12   18 o   34.688   6.5555   16.712   5.7209   0.0000   0.0000   16.712   5.7209  ?   ?    34.688   6.5555 0.000000 6.555479 
1 1 1    1   12   19 o   65.975   3.2527   57.452   5.6042   53.320   7.1949   63.827   8.9363   63.137   4.3909   68.870   5.0028 -5.732582 6.656415 
1 1 1    1   12   20 o   35.133   3.9435   16.631   3.5557   17.323   4.6014   15.605   5.6021   35.508   5.1092   33.109   6.7089 2.399422 8.432834 
1 1 1    1   12   21 o   38.113   3.7249   19.552   3.6601   16.456   4.6316   24.699   5.9728   34.394   5.3289   42.174   5.5585 -7.779823 7.700308 
1 1 1    1   12   22 o   21.545   5.7761   6.6885   3.3164   8.4984   4.2976   4.0240   5.2146   24.066   6.6274   19.056   7.3694 5.010218 9.911093 
1 1 1    1   12   23 o   49.728   10.180   41.067   12.775   0.0000   0.0000   41.067   12.775  ?   ?    49.728   10.180 0.000000 10.18016 
1 1 1    1   12   24 o   19.162   6.8452   5.0859   4.3315   6.3365   5.2487   2.4153   7.6699   20.994   7.5313   19.412   8.3573 1.581953 11.25012 
1 1 1    1   12   25 o   62.156   3.5983   52.901   5.8157   48.792   8.0288   57.437   8.4357   58.089   5.3527   63.275   5.1496 -5.186672 7.427674 
1 1 1    1   12   26 o   26.300   6.0027   10.648   4.0320   15.659   5.8515   6.1176   5.5636   30.958   7.3478   20.211   7.6624 10.74725 10.61616 
1 1 1    1   13    0 o   25.185   5.3763   8.6315   3.4285   12.265   6.6494   7.3157   4.0014   30.038   8.2321   23.248   6.3920 6.790344 10.42234 
1 1 1    1   13    1 o   98.676   2.9611  127.304   7.6305  141.881   12.236  118.029   9.7608  104.084   4.5017   94.966   3.9357 9.117714 5.979542 
1 1 1    1   13    2 o   91.519   3.0129  109.526   7.2008   92.982   10.646  123.478   9.7766   84.086   4.8688   97.128   3.8543 -13.04190 6.209783 
1 1 1    1   13    3 o   70.225   2.8219   64.485   5.1753   60.847   7.1502   68.488   7.5002   68.046   4.0418   72.211   3.9927 -4.165291 5.681349 
1 1 1    1   13    4 o   49.734   3.1189   32.487   4.0304   33.416   5.6750   31.542   5.7251   50.305   4.3629   48.840   4.5406 1.464924 6.297007 
1 1 1    1   13    5 o   69.326   4.0861   63.206   7.3650   63.206   7.3650   0.0000   0.0000   69.326   4.0861  ?   ?  0.000000 4.086102 
1 1 1    1   13    6 f   48.031   3.2898   30.345   4.1017   29.444   5.7645   31.268   5.8375   47.120   4.7492   48.585   4.6578 -1.464752 6.652081 
1 1 1    1   13    8 f   63.729   2.9898   53.167   4.9759   52.128   6.8805   54.307   7.2045   62.884   4.2141   64.176   4.3239 -1.291714 6.037791 
1 1 1    1   13    9 o  129.485   2.9649  219.532   10.026  237.485   14.627  203.624   13.769  134.496   4.1645  124.528   4.2339 9.968147 5.938786 
1 1 1    1   13   10 o   46.911   3.4243   29.000   4.1661   30.589   5.7971   27.303   5.9911   48.001   4.6842   45.240   5.1635 2.761276 6.971591 
1 1 1    1   13   11 o  182.869   3.3658  438.430   16.074  435.658   22.470  441.335   23.003  181.934   4.7294  183.090   4.8109 -1.156143 6.746257 
1 1 1    1   13   12 o   62.832   3.2156   51.888   5.2587   64.236   7.6494   40.822   7.2413   69.777   4.2176   55.420   5.0591 14.35720 6.586555 
1 1 1    1   13   13 o   64.644   3.1647   54.792   5.3426   53.348   7.3083   56.450   7.8299   63.508   4.4343   65.302   4.6211 -1.793793 6.404489 
1 1 1    1   13   14 o   83.287   3.0608   90.982   6.6574   99.567   9.5239   82.779   9.3097   86.958   4.1938   79.110   4.5250 7.848183 6.169551 
1 1 1    1   13   15 o  102.181   3.0456  137.018   8.1270  127.836   10.870  148.655   12.238   98.470   4.2271  106.140   4.4149 -7.669891 6.112279 
1 1 1    1   13   16 o   57.295   3.3037   43.307   4.9222   44.175   6.8382   42.373   7.0907   57.599   4.5840   56.336   4.8674 1.263721 6.686121 
1 1 1    1   13   17 o  116.698   3.1416  179.236   9.5744  188.187   13.475  170.111   13.606  119.154   4.3305  113.178   4.6034 5.976349 6.320164 
1 1 1    1   13   18 o   84.665   4.2891   95.666   9.4524   95.666   9.4524   0.0000   0.0000   84.665   4.2891  ?   ?  0.000000 4.289071 
1 1 1    1   13   19 o   33.824   4.3621   15.545   3.7634   17.075   5.0005   13.548   5.7152   35.041   5.6570   30.601   7.2609 4.440355 9.204495 
1 1 1    1   13   20 o   24.406   5.4395   8.4372   3.3783   14.821   4.6937   1.5751   4.8664   32.429   5.7530   16.585   6.8699 15.84346 8.960576 
1 1 1    1   13   21 o   22.272   8.8813   5.5156   7.7755   12.686   10.745  -2.3656   11.265   28.800   10.705   20.766   9.4531 8.034117 14.28129 
1 1 1    1   13   23 o   19.024   5.7428   5.2815   3.0923   7.6480   4.0121   1.8184   4.8535   22.509   6.4767   16.278   6.8114 6.231030 9.399146 
1 1 1    1   13   24 o   27.819   5.9059   11.663   4.1580   5.4732   5.5760   19.416   6.2404   19.870   7.6380   35.223   7.0304 -15.35266 10.38103 
1 1 1    1   13   25 o   25.784   5.8402   10.183   3.8413   15.528   5.7218   5.7976   5.1829   30.895   7.2214   19.730   7.4146 11.16473 10.35014 
1 1 1    1   14    0 o  112.085   2.9440  164.330   8.6174  146.955   12.271  181.237   12.105  105.876   4.4379  117.628   3.9405 -11.75214 5.934851 
1 1 1    1   14    1 o  181.929   3.2688  433.169   15.530  446.900   23.167  421.963   20.929  184.545   4.8070  179.382   4.4677 5.162506 6.562549 
1 1 1    1   14    2 o   36.474   4.3072   17.684   4.0235   27.108   7.4917   13.865   4.7697   44.878   6.5884   31.956   5.9338 12.92201 8.866606 
1 1 1    1   14    3 o   69.085   3.1451   62.472   5.6743   76.811   9.7227   55.065   6.9877   76.317   4.9043   64.670   4.1596 11.64705 6.430741 
1 1 1    1   14    6 f  138.637   2.9506  251.610   10.683  242.357   14.655  262.101   15.605  135.898   4.1293  141.308   4.2286 -5.409897 5.910346 
1 1 1    1   14    7 o   86.433   2.8302   97.797   6.3885   98.432   8.9235   97.130   9.1501   86.609   3.9453   86.021   4.0731 0.5885391 5.670583 
1 1 1    1   14    8 o  146.812   3.0590  282.327   11.728  288.525   16.605  276.158   16.567  148.190   4.2908  144.962   4.3763 3.228683 6.128837 
1 1 1    1   14    9 o   47.501   3.4520   29.742   4.2530   29.997   5.8574   29.458   6.1853   47.502   4.7870   47.008   5.1213 0.4937248 7.010204 
1 1 1    1   14   10 o  134.933   3.0672  238.585   10.808  248.066   15.503  229.618   15.077  137.349   4.3221  132.133   4.3692 5.215942 6.145749 
1 1 1    1   14   11 o  124.664   3.0217  203.678   9.8375  207.797   13.841  199.472   13.985  125.699   4.2164  123.128   4.3491 2.571671 6.057453 
1 1 1    1   14   12 o  116.446   3.0305  177.789   9.2159  183.512   13.030  172.061   13.036  118.077   4.2257  114.303   4.3671 3.774239 6.076861 
1 1 1    1   14   13 o   41.232   3.8699   22.564   4.1183   24.791   5.9116   20.463   5.7405   42.930   5.3919   38.838   5.8406 4.091698 7.948929 
1 1 1    1   14   14 o   46.023   3.6748   28.048   4.3799   29.376   5.9842   26.516   6.4279   46.845   4.9673   44.307   5.6864 2.537876 7.550477 
1 1 1    1   14   15 o   42.460   3.9588   23.996   4.3391   26.311   6.1411   21.688   6.1318   44.125   5.4448   39.825   6.0892 4.300186 8.168513 
1 1 1    1   14   16 o   76.967   3.2199   78.054   6.4721   77.993   8.8566   78.124   9.4813   76.502   4.4523   76.452   4.7727 0.4976654E-01 6.526932 
1 1 1    1   14   17 o   31.786   4.5864   13.764   3.6970   12.929   5.0397   14.737   5.4400   30.201   6.5763   32.256   6.6779 -2.055355 9.372375 
1 1 1    1   14   18 o   16.040   5.4258   3.3005   2.7027   2.7471   3.6516   3.9710   4.0192   16.306   6.2015   18.185   6.5818 -1.879551 9.043140 
1 1 1    1   14   19 o  113.464   3.2269  171.034   9.5619  170.193   13.031  172.014   14.074  112.327   4.4423  112.639   4.7844 -0.3117447 6.528756 
1 1 1    1   14   21 o   35.153   4.3099   17.104   3.8737   17.205   5.1487   16.973   5.8803   34.430   5.9410   33.613   6.9291 0.8160706 9.127279 
1 1 1    1   14   22 o   54.279   5.1052   41.707   7.1517   41.707   7.1517   0.0000   0.0000   54.279   5.1052  ?   ?  0.000000 5.105227 
1 1 1    1   14   23 o   49.121   5.7392   35.535   7.2235   0.0000   0.0000   35.535   7.2235  ?   ?    49.121   5.7392 0.000000 5.739204 
1 1 1    1   14   24 f   13.019   5.6523   0.3857   3.5684   1.6350   4.7134  -1.2920   5.4619   15.510   6.6111   14.380   6.5600 1.129977 9.313474 
1 1 1    1   15    0 o  134.411   3.0850  236.502   10.829  196.918   14.611  284.737   16.129  122.463   4.5687  147.325   4.1922 -24.86130 6.200622 
1 1 1    1   15    1 o   83.602   3.1880   91.517   6.9602   69.356   9.7898  114.169   9.8975   72.428   5.2105   93.296   4.0623 -20.86758 6.606958 
1 1 1    1   15    3 o   86.781   3.1195   98.618   7.0697  119.527   12.162   87.946   8.6887   95.214   4.9077   81.869   4.0639 13.34476 6.371818 
1 1 1    1   15    4 o   53.757   3.5130   38.039   4.9046   38.650   8.4801   37.732   6.0122   53.751   6.1520   53.424   4.3469 0.3263435 7.532780 
1 1 1    1   15    5 o   94.730   3.4750  117.644   8.5967  132.942   17.101  112.472   9.9445   99.979   6.5867   92.550   4.1145 7.429001 7.766197 
1 1 1    1   15    6 o   47.477   3.2744   29.681   4.0351   24.582   5.3953   36.153   6.0784   42.940   4.8990   52.247   4.4987 -9.307552 6.651243 
1 1 1    1   15    7 o   63.486   3.0988   52.813   5.1377   57.241   7.2120   48.250   7.3208   65.865   4.2149   60.371   4.6800 5.494732 6.298250 
1 1 1    1   15    8 o   71.368   3.0266   66.741   5.6410   57.733   7.6038   77.766   8.4127   66.101   4.4305   76.800   4.2105 -10.69880 6.112084 
1 1 1    1   15    9 f  107.742   2.9602  152.116   8.3292  146.257   11.389  158.852   12.213  105.469   4.1349  109.895   4.2554 -4.425209 5.933424 
1 1 1    1   15   10 o  183.548   4.8618  444.509   23.305   0.0000   0.0000  444.509   23.305  ?   ?   183.548   4.8618 0.000000 4.861814 
1 1 1    1   15   11 o  101.178   3.0473  134.290   8.0518  136.686   11.244  131.768   11.536  101.861   4.2268   99.971   4.4185 1.890121 6.114645 
1 1 1    1   15   12 o  112.011   3.0478  164.674   8.9153  160.181   12.176  169.867   13.090  110.210   4.2304  113.442   4.4185 -3.232368 6.117162 
1 1 1    1   15   13 o   51.299   3.5852   34.812   4.7728   41.452   6.7001   27.971   6.8005   55.771   4.6424   45.430   5.8692 10.34112 7.483290 
1 1 1    1   15   14 o   27.338   5.0724   10.253   3.4880   5.3057   4.7893   15.840   5.0900   20.711   7.2153   33.908   5.9658 -13.19760 9.362209 
1 1 1    1   15   15 o   49.008   3.6987   31.954   4.6989   27.899   6.3442   36.882   6.9938   45.264   5.4785   52.224   5.1970 -6.960365 7.551377 
1 1 1    1   15   16 o   41.732   3.9842   23.383   4.2894   26.169   5.6774   19.678   6.5477   43.821   5.0536   37.201   6.9965 6.620422 8.630815 
1 1 1    1   15   17 o   63.340   3.5804   53.538   5.8982   52.213   7.7195   55.397   9.1424   62.019   4.8036   63.485   5.5707 -1.466003 7.355762 
1 1 1    1   15   19 o   67.230   4.9717   62.513   8.6671   0.0000   0.0000   62.513   8.6671  ?   ?    67.230   4.9717 0.000000 4.971748 
1 1 1    1   15   20 o   21.624   5.5398   6.8377   3.1424   4.2310   3.8238   12.261   5.5154   17.892   6.4272   28.154   7.4031 -10.26150 9.803843 
1 1 1    1   15   21 o   23.498   5.4985   8.1464   3.3143   4.5001   4.1740   14.368   5.4523   18.291   6.6940   30.483   6.9970 -12.19280 9.683333 
1 1 1    1   15   22 o   12.804   5.4915   0.5176   3.2883  -0.8006   4.3833   2.2143   4.9731   13.398   6.0167   16.416   6.8837 -3.018844 9.142563 
1 1 1    1   15   23 o   47.165   4.2580   31.489   5.1881   36.104   7.4817   27.213   7.2005   48.764   6.0017   41.383   6.9061 7.380913 9.149549 
1 1 1    1   16    0 o  102.567   5.1182  138.508   13.709   0.0000   0.0000  138.508   13.709  ?   ?   102.567   5.1182 0.000000 5.118234 
1 1 1    1   16    1 o   59.162   3.3250   46.013   5.1163   64.806   9.3453   37.969   6.1140   69.961   5.1512   53.575   4.4090 16.38515 6.780448 
1 1 1    1   16    2 o  100.696   3.1270  132.836   8.2229  107.349   11.660  158.055   11.598   90.162   4.9711  109.717   4.0479 -19.55564 6.410745 
1 1 1    1   16    3 o   51.514   3.8756   35.027   5.1757   34.075   8.5709   35.574   6.4932   50.271   6.6950   51.760   4.8606 -1.489277 8.273377 
1 1 1    1   16    4 o   54.631   3.7098   39.344   5.2614   51.231   9.3797   33.886   6.3555   61.986   5.8639   50.495   4.8804 11.49071 7.629135 
1 1 1    1   16    5 o  110.682   3.2585  160.602   9.4186  167.390   14.865  156.049   12.174  112.682   5.0513  108.944   4.2790 3.737442 6.620131 
1 1 1    1   16    6 o   65.085   3.6868   55.785   6.2407   54.665   10.465   56.403   7.7744   63.895   6.3559   65.295   4.5883 -1.400517 7.838979 
1 1 1    1   16    7 o   79.427   3.7192   82.850   7.7147   91.046   15.972   80.356   8.8106   82.222   7.5218   78.024   4.3411 4.198463 8.684649 
1 1 1    1   16    8 o  129.602   3.0241  220.227   10.235  215.420   14.054  225.656   14.936  127.934   4.2064  130.898   4.3694 -2.963371 6.065077 
1 1 1    1   16    9 o  106.661   3.0360  149.235   8.4566  145.318   11.553  153.757   12.412  105.029   4.2121  107.992   4.4010 -2.963211 6.091799 
1 1 1    1   16   10 o   58.989   3.3756   45.871   5.1785   47.583   7.3026   44.140   7.3446   59.820   4.7127   57.550   4.9346 2.269657 6.823490 
1 1 1    1   16   11 o  159.830   3.2964  335.832   13.759  321.236   18.677  353.155   20.347  155.824   4.5897  163.297   4.7712 -7.472580 6.620339 
1 1 1    1   16   12 o   18.959   5.8563   4.8129   3.1918   4.3253   4.4137   5.3474   4.6212   19.250   6.9062   20.653   7.0936 -1.402472 9.900255 
1 1 1    1   16   13 o   23.361   5.5664   7.6046   3.3476   9.5042   4.6627   5.5836   4.8092   25.977   6.7952   20.992   7.2350 4.985680 9.925693 
1 1 1    1   16   14 o   97.300   3.1657  125.014   8.0441  131.970   11.286  117.831   11.469   99.481   4.3441   93.844   4.6796 5.636421 6.385131 
1 1 1    1   16   15 o   27.909   10.060   10.707   9.3760   17.411   13.838   5.0178   12.748   33.913   12.222   26.104   10.988 7.808401 16.43490 
1 1 1    1   16   17 o   84.704   3.1984   95.532   7.0750   86.464   9.3345  107.774   10.846   79.719   4.5021   88.877   4.6894 -9.158310 6.500771 
1 1 1    1   16   18 o   47.183   3.9488   30.320   4.8209   31.860   6.4741   28.404   7.2228   47.615   5.2961   44.205   6.4464 3.410942 8.342933 
1 1 1    1   16   19 o   25.995   8.1549   10.744   6.1621   0.0000   0.0000   10.744   6.1621  ?   ?    25.995   8.1549 0.000000 8.154918 
1 1 1    1   16   20 o   25.195   5.4678   9.3699   3.4944   6.0343   4.3522   15.421   5.8618   20.172   6.8849   31.275   7.3084 -11.10352 10.04068 
1 1 1    1   16   21 o   47.485   4.0711   31.525   4.9996   34.728   7.1308   28.428   7.0117   48.328   5.7636   43.070   6.4308 5.258255 8.635592 
1 1 1    1   16   22 o   23.718   6.3810   8.9735   4.0390   7.4179   5.8399   10.400   5.5922   21.304   7.8970   24.590   7.7760 -3.286121 11.08287 
1 1 1    1   17    0 o   76.158   3.2765   76.033   6.5166   85.427   11.082   71.067   8.0570   80.299   5.3145   73.415   4.2201 6.883965 6.786248 
1 1 1    1   17    1 o  119.897   3.1988  188.430   10.016  172.381   14.830  201.891   13.582  114.369   4.9651  123.935   4.1964 -9.565544 6.500884 
1 1 1    1   17    2 o   10.268   4.7555  -2.5531   3.0243   0.9030   7.9207  -3.1430   3.2722   20.534   8.6528   10.425   4.8680 10.10907 9.928170 
1 1 1    1   17    3 o  139.474   4.4057  255.983   16.047   0.0000   0.0000  255.983   16.047  ?   ?   139.474   4.4057 0.000000 4.405682 
1 1 1    1   17    4 o   23.838   6.3109   7.8106   3.9905   11.824   8.0870   6.5190   4.5880   29.656   9.3482   22.259   7.0438 7.396902 11.70486 
1 1 1    1   17    5 o   38.667   4.6960   19.993   4.6447   17.537   8.7314   20.962   5.4852   35.342   9.3249   39.447   5.4719 -4.104721 10.81180 
1 1 1    1   17    6 o   24.185   6.6626   8.0414   4.3424  -4.7135   8.1590   13.082   5.1293   17.653   8.0396   30.774   6.5814 -13.12103 10.38987 
1 1 1    1   17    7 o   41.331   4.6886   22.840   4.9711   28.054   9.2348   20.713   5.8987   44.944   8.1688   39.042   5.9754 5.901905 10.12104 
1 1 1    1   17    8 o   43.100   4.9654   24.907   5.4867   14.412   9.8925   29.570   6.5939   32.379   10.353   46.884   5.4894 -14.50467 11.71860 
1 1 1    1   17    9 o   17.037   6.3061   3.0824   3.7211   12.719   9.3807   1.2828   4.0537   30.637   10.104   15.504   6.3293 15.13393 11.92233 
1 1 1    1   17   10 o   63.056   4.3365   52.863   7.0976   57.219   15.364   51.681   8.0028   63.569   9.5500   62.170   4.9706 1.398819 10.76612 
1 1 1    1   17   11 o   84.451   3.1470   93.919   6.9406   88.493   9.3984  100.427   10.294   81.525   4.4310   86.816   4.5561 -5.291130 6.355490 
1 1 1    1   17   12 o  101.762   3.1259  136.622   8.3073  124.479   11.002  152.725   12.670   96.667   4.3583  106.986   4.5347 -10.31955 6.289512 
1 1 1    1   17   14 o   84.220   3.8685   94.716   8.5084   88.081   11.187  103.819   13.104   80.243   5.3695   86.809   5.8140 -6.566299 7.914179 
1 1 1    1   17   15 f   96.157   3.1901  122.923   8.0110  112.372   10.616  136.877   12.209   91.168   4.4588  100.465   4.6534 -9.297318 6.444749 
1 1 1    1   17   16 o   24.699   5.8231   8.8547   3.6948   4.7873   4.8683   14.380   5.6742   19.478   7.2122   30.987   7.1562 -11.50985 10.16009 
1 1 1    1   17   17 o   71.574   4.5992   70.764   8.5511   70.764   8.5511   0.0000   0.0000   71.574   4.5992  ?   ?  0.000000 4.599164 
1 1 1    1   17   18 o   14.862   5.7773   2.3526   3.2176   3.9469   4.3388   0.4043   4.7964   17.794   6.7617   15.036   6.5408 2.757074 9.407551 
1 1 1    1   17   19 f   65.144   4.8938   60.280   8.2648   60.280   8.2648   0.0000   0.0000   65.144   4.8938  ?   ?  0.000000 4.893849 
1 1 1    1   17   20 o   48.048   4.1983   32.520   5.2150   38.751   7.4901   26.658   7.2653   50.951   5.7285   40.924   7.0525 10.02638 9.085936 
1 1 1    1   17   21 o   17.190   6.1125   4.3391   3.4501   6.8710   4.7960   1.6235   4.9669   20.582   7.2175   15.613   6.7235 4.969497 9.863953 
1 1 1    1   18    0 o   17.293   6.1788   3.4022   3.5294   15.663   8.3209   0.7123   3.8973   33.501   9.2203   14.756   6.1330 18.74478 11.07371 
1 1 1    1   18    1 o   23.690   6.1455   7.7254   3.8345  -2.9874   8.0306   10.889   4.3641   18.364   8.2027   28.120   6.1167 -9.756046 10.23225 
1 1 1    1   18    2 o   78.245   3.5155   80.397   7.1835   63.790   11.237   91.873   9.3413   68.993   6.3066   83.417   4.3027 -14.42378 7.634538 
1 1 1    1   18    3 o   10.984   5.0341  -2.2817   3.2659   0.1302   8.1689  -2.7405   3.5630   20.262   8.6716   11.295   5.2064 8.967188 10.11450 
1 1 1    1   18    4 o   99.702   3.5227  130.645   9.1723   85.891   12.958  175.581   12.985   80.060   6.2473  115.399   4.3086 -35.33883 7.589035 
1 1 1    1   18    5 o   74.691   3.5764   73.370   6.9760   81.881   11.901   68.914   8.6105   78.226   5.8681   72.079   4.5983 6.147186 7.455165 
1 1 1    1   18    6 o   17.136   6.5791   2.7177   4.1340  -1.3349   9.0702   3.7803   4.6445   20.388   8.9284   18.918   7.0366 1.470160 11.36798 
1 1 1    1   18    7 o   49.115   4.4919   32.182   5.6978   30.498   10.337   32.917   6.8288   46.451   8.8447   49.456   5.3738 -3.004601 10.34923 
1 1 1    1   18    8 o   38.871   5.0684   20.429   5.0226   20.002   9.6465   20.588   5.8828   37.137   9.8027   38.765   6.0052 -1.628078 11.49585 
1 1 1    1   18    9 f   32.345   5.9404   14.490   4.8330   9.7593   9.4204   16.180   5.6305   27.806   10.075   34.036   6.5725 -6.230059 12.02889 
1 1 1    1   18   10 o   54.702   4.3437   40.093   6.1541   17.720   10.370   52.258   7.6463   34.473   10.540   62.355   4.7308 -27.88179 11.55346 
1 1 1    1   18   12 o   40.427   5.4595   22.626   5.6165   18.818   10.770   24.048   6.5823   34.622   10.768   41.330   6.2975 -6.707886 12.47457 
1 1 1    1   18   13 o   21.648   6.9251   6.6068   4.4255 -13.3687   8.7164   13.544   5.1368   14.596   7.1084   30.570   6.6257 -15.97386 9.717434 
1 1 1    1   18   14 o   39.820   5.2295   22.152   5.3067   9.1617   9.2361   28.553   6.4837   25.786   9.8494   45.059   5.6330 -19.27350 11.34645 
1 1 1    1   18   15 o   51.069   4.3976   35.870   5.8077   21.619   8.9448   46.257   7.6362   36.354   9.3642   57.525   5.1371 -21.17044 10.68076 
1 1 1    1   18   16 o   40.635   4.9285   23.299   5.1231   3.7445   7.3391   41.883   7.1547   20.052   8.3820   54.492   5.0864 -34.44018 9.804547 
1 1 1    1   18   18 o   30.894   5.8480   14.383   4.5455   12.508   6.8928   15.826   6.0465   26.763   8.6512   31.128   7.5219 -4.364429 11.46395 
1 1 1    1   18   19 o   34.795   5.5874   18.248   4.9053   13.136   6.8492   23.631   7.0287   26.858   8.6177   37.941   7.3592 -11.08307 11.33241 
1 1 1    1   18   20 o   10.498   5.0495  -4.6570   4.0646  -5.4101   6.1874  -4.0853   5.3910   13.133   6.2939   12.698   6.0264 0.4346304 8.713808 
1 1 1    1   19    0 o   84.777   3.5026   94.476   7.7547   76.465   12.165  106.803   10.065   75.490   6.2264   89.991   4.2825 -14.50107 7.557016 
1 1 1    1   19    1 o   61.860   3.8754   50.583   6.2291   38.307   10.611   57.039   7.6946   52.705   7.9567   65.565   4.5215 -12.85964 9.151647 
1 1 1    1   19    2 o   43.687   8.9460   26.932   9.8630   26.932   9.8630   0.0000   0.0000   43.687   8.9460  ?   ?  0.000000 8.946032 
1 1 1    1   19    3 o  131.189   3.4472  226.400   11.810  226.706   18.770  226.200   15.195  130.531   5.5061  130.810   4.4481 -0.2784119 7.078325 
1 1 1    1   19    4 o  101.733   3.5914  136.330   9.5414  111.795   14.455  155.273   12.701   91.187   6.1054  108.305   4.4907 -17.11731 7.579061 
1 1 1    1   19    5 o   45.051   4.6690   27.206   5.4134   25.274   10.022   28.002   6.4325   41.902   9.3911   45.482   5.5293 -3.579964 10.89798 
1 1 1    1   19    6 f   83.155   3.5954   91.266   7.8077  103.789   13.459   84.915   9.5855   87.700   5.9109   79.806   4.6190 7.894188 7.501602 
1 1 1    1   19    7 f   32.182   5.7646   14.339   4.6668   10.602   8.9923   15.717   5.4596   28.188   9.8830   33.511   6.4729 -5.323156 11.81403 
1 1 1    1   19    8 o   12.080   5.5058  -2.2159   3.8365   1.3193   8.3550  -3.1604   4.3187   20.670   8.8060   12.373   5.7136 8.296294 10.49719 
1 1 1    1   19   10 o   26.878   6.6706   10.437   4.6602  -6.8108   8.8392   17.077   5.4844   16.990   7.9555   34.693   6.2846 -17.70300 10.13833 
1 1 1    1   19   11 o   55.310   4.3472   41.469   6.2286   40.094   10.898   42.137   7.5906   51.996   8.3050   55.257   5.3260 -3.261898 9.866075 
1 1 1    1   19   12 o   54.223   4.3999   40.099   6.1768   25.740   10.141   48.567   7.7880   40.082   9.7758   59.300   5.0779 -19.21835 11.01593 
1 1 1    1   19   13 o   42.879   4.9966   25.703   5.4903   24.668   9.7256   26.188   6.6516   38.742   9.6490   42.591   6.1591 -3.849205 11.44716 
1 1 1    1   19   15 o   41.929   4.6087   24.721   4.9631   10.606   6.9526   39.388   7.0871   25.419   8.7019   52.503   5.2387 -27.08455 10.15709 
1 1 1    1   19   16 o   46.244   4.3242   29.997   5.1615   27.683   7.5800   31.998   7.0480   42.052   7.1588   46.410   5.9523 -4.358540 9.310102 
1 1 1    1   19   17 o   18.860   6.7159   5.3516   4.1663  -0.0272   6.2192   9.7306   5.6115   15.921   7.1571   23.954   7.8103 -8.033204 10.59364 
1 1 1    1   19   18 o   15.620   6.4186   2.5482   4.2031  -1.0494   6.3461   5.3595   5.6098   15.278   7.0078   19.121   7.5694 -3.843047 10.31524 
1 1 1    1   20    0 o   40.331   4.9968   21.926   5.1502   1.9252   9.8288   29.496   6.0467   22.911   9.6459   46.857   5.0195 -23.94574 10.87375 
1 1 1    1   20    1 o   38.875   4.9728   20.407   4.9328   21.218   10.383   20.171   5.6058   38.157   10.216   38.434   5.7627 -0.2768707 11.72951 
1 1 1    1   20    2 o   38.058   5.1453   19.643   4.9828   11.049   10.032   22.458   5.7410   29.239   10.420   40.620   5.5578 -11.38026 11.80978 
1 1 1    1   20    3 o   47.497   4.5643   30.260   5.5917   30.947   11.229   30.034   6.4481   46.108   9.6360   47.090   5.3376 -0.9824486 11.01552 
1 1 1    1   20    4 o   15.100   6.1634   1.3116   3.8431   1.5007   8.9124   1.2684   4.2595   21.475   9.1206   15.687   6.4556 5.788014 11.17412 
1 1 1    1   20    5 o   54.206   4.2836   39.391   6.0144   22.279   9.9361   49.286   7.5558   38.539   9.8387   60.468   4.8249 -21.92893 10.95807 
1 1 1    1   20    7 o   35.052   7.1495   17.726   6.3228   0.0000   0.0000   17.726   6.3228  ?   ?    35.052   7.1495 0.000000 7.149542 
1 1 1    1   20    8 o   75.212   3.9377   75.892   7.7075   65.332   13.071   81.521   9.5431   67.412   7.5547   77.501   4.7378 -10.08918 8.917446 
1 1 1    1   20    9 o   57.590   4.2348   44.923   6.3243   34.129   10.357   51.340   7.9861   47.530   8.6630   61.136   5.0471 -13.60580 10.02605 
1 1 1    1   20   10 o   75.920   3.8265   77.702   7.5622   63.878   12.012   86.779   9.7333   66.391   7.0350   79.613   4.7023 -13.22234 8.461887 
1 1 1    1   20   11 o   81.898   3.7769   90.590   8.0780   71.690   12.324  104.825   10.696   70.053   6.8231   87.188   4.7151 -17.13478 8.293771 
1 1 1    1   20   12 o   17.761   6.4205   4.1592   3.8229   9.1352   6.6550   1.7085   4.6704   24.314   8.5034   16.025   6.6915 8.289179 10.82053 
1 1 1    1   20   13 o   18.123   6.2916   4.6214   3.6401   7.2980   6.3580   3.3163   4.4397   22.166   8.2353   17.155   6.7520 5.010275 10.64936 
1 1 1    1   20   14 o   15.995   6.3295   2.7939   3.9213   5.2212   6.5460   1.4353   4.8971   20.179   8.1133   15.787   6.7343 4.391479 10.54404 
1 1 1    1   20   15 o   18.570   6.5575   5.1265   3.9641   4.4787   6.4970   5.5107   5.0034   19.203   7.9446   19.373   7.2842 -0.1699371 10.77850 
1 1 1    1   20   16 f   30.330   8.8694   17.179   7.4697   17.179   7.4697   0.0000   0.0000   30.330   8.8694  ?   ?  0.000000 8.869378 
1 1 1    1   20   17 o   27.073   6.4988   11.920   4.5365   12.274   6.7407   11.628   6.1333   25.524   8.5691   25.234   8.1611 0.2900982 11.83352 
1 1 1    1   21    0 f   40.757   4.8669   22.529   5.0778   24.002   10.472   22.076   5.8060   40.036   10.035   40.066   5.7106 -0.2919769E-01 11.54605 
1 1 1    1   21    1 o   18.368   6.4400   4.1896   3.8183   5.8528   9.2867   3.8512   4.1887   24.448   9.7196   18.290   6.7039 6.157837 11.80736 
1 1 1    1   21    2 o   24.913   6.4441   8.8382   4.2241  -3.0102   9.3066   11.912   4.7406   19.293   8.7063   28.942   6.4383 -9.648325 10.82827 
1 1 1    1   21    3 o   58.676   6.4833   47.989   9.7686   52.058   12.072   40.272   16.625   60.289   7.8542   49.413   12.786 10.87560 15.00535 
1 1 1    1   21    5 o   21.086   6.6219   6.2357   4.0619   3.2469   9.7506   6.8632   4.4680   22.651   9.5757   22.047   6.9483 0.6042461 11.83101 
1 1 1    1   21    6 o   28.102   5.9037   11.297   4.1950   22.577   9.5743   8.6166   4.6668   37.905   9.6476   24.306   6.9828 13.59928 11.90942 
1 1 1    1   21    7 o   19.043   6.8522   4.6515   4.3479  -6.8829   8.9068   8.2602   4.9819   16.783   7.8988   23.732   7.3142 -6.948982 10.76513 
1 1 1    1   21    8 o   49.531   4.6843   33.852   5.9873   17.757   9.4661   44.585   7.7299   32.720   10.082   56.488   5.3020 -23.76771 11.39094 
1 1 1    1   21    9 o   27.108   6.4069   10.951   4.4639   1.0758   7.9317   15.528   5.4004   19.078   8.3521   32.286   6.6270 -13.20832 10.66189 
1 1 1    1   21   10 o   12.765   5.5343   0.0721   3.4115  -2.5436   6.0935   1.2663   4.1172   14.936   6.8568   14.905   6.2574 0.3129959E-01 9.282837 
1 1 1    1   21   11 o   15.611   6.2268   2.4511   3.8231  -3.8166   6.0228   6.6811   4.9478   14.088   6.5871   21.102   7.3347 -7.013722 9.858360 
1 1 1    1   21   12 o   28.773   8.6223   14.209   6.9897   14.209   6.9897   0.0000   0.0000   28.773   8.6223  ?   ?  0.000000 8.622297 
1 1 1    1   21   13 o   13.444   5.8581   0.3610   3.8610  -3.7846   5.7831   3.6950   5.1862   13.533   6.3678   17.728   7.1885 -4.194513 9.603341 
1 1 1    1   21   14 o   25.718   6.4639   10.630   4.3363   0.9358   6.3514   19.094   5.9348   16.436   7.3214   34.392   6.8484 -17.95685 10.02514 
1 1 1    1   21   15 o   43.312   4.7107   27.427   5.2423   22.079   7.3995   32.817   7.4281   35.180   8.2047   45.451   6.4382 -10.27038 10.42915 
1 1 1    1   22    0 o   34.281   5.6087   16.447   4.8476   21.707   9.8859   14.782   5.5622   37.298   9.9612   31.968   6.8672 5.329906 12.09890 
1 1 1    1   22    2 o   56.586   4.5987   43.596   6.7370   40.222   14.104   44.593   7.6683   49.754   11.133   56.905   5.2182 -7.151363 12.29541 
1 1 1    1   22    3 o   40.666   4.8744   22.828   5.0734   18.143   9.0296   24.989   6.1331   33.776   9.7157   42.163   5.7175 -8.386703 11.27321 
1 1 1    1   22    4 o   13.592   5.7982   0.3840   3.6308   8.6777   8.4154  -1.5130   4.0247   25.076   9.4432   12.730   5.7368 12.34545 11.04921 
1 1 1    1   22    5 o   24.089   6.4380   8.5759   4.1277   5.6468   8.1004   9.6032   4.7973   22.374   9.0150   25.307   7.0152 -2.932274 11.42294 
1 1 1    1   22    6 o   30.725   5.8308   13.714   4.5074   15.875   8.5053   12.870   5.3151   30.904   9.5622   29.113   7.0630 1.790915 11.88787 
1 1 1    1   22    7 f   12.159   5.4506  -1.0279   3.5802  -7.1156   6.2540   1.9396   4.3664   13.140   6.3053   15.867   6.5338 -2.727835 9.080059 
1 1 1    1   22    8 o   40.842   4.4909   23.342   4.7109   15.553   6.9198   30.071   6.4314   30.763   8.3842   45.689   5.5007 -14.92595 10.02757 
1 1 1    1   22    9 o   20.007   6.4515   6.0139   3.8350   2.1419   5.8245   8.9773   5.0954   17.329   7.3669   23.761   7.4093 -6.432207 10.44840 
1 1 1    1   22   10 o   12.092   5.5194  -1.5656   3.8730   3.9411   6.2248  -5.0436   4.9471   18.843   7.7845   11.899   5.6823 6.944393 9.637805 
1 1 1    1   22   11 o   21.490   8.3507   7.3134   6.7209   7.3134   6.7209   0.0000   0.0000   21.490   8.3507  ?   ?  0.000000 8.350666 
1 1 1    1   22   12 o   17.821   6.6390   4.6531   4.1375   5.2284   6.2584   4.2064   5.5146   19.296   7.8695   18.086   7.3828 1.210388 10.79050 
1 1 1    1   22   13 o   30.692   5.8453   14.705   4.5141   15.699   6.6311   13.846   6.1625   29.197   8.3027   27.615   8.0506 1.582413 11.56489 
1 1 1    1   23    0 o   62.840   3.9862   53.533   6.5078   48.796   10.895   56.161   8.1145   57.474   7.4327   63.773   4.9100 -6.298576 8.908046 
1 1 1    1   23    1 o   28.144   6.1601   11.614   4.4020   8.8335   8.3193   12.695   5.1877   24.844   9.3816   29.087   6.9284 -4.243343 11.66262 
1 1 1    1   23    2 o   32.947   5.5179   15.562   4.5799   12.419   8.7321   16.754   5.3791   27.724   9.7379   33.763   6.3333 -6.038910 11.61621 
1 1 1    1   23    3 o   23.362   6.5097   8.1937   4.1197   4.3190   7.4373   9.9089   4.9481   20.646   8.5174   25.420   7.1524 -4.773872 11.12223 
1 1 1    1   23    4 o   42.115   4.5175   24.746   4.8910   15.824   7.3319   31.900   6.5653   30.971   8.7038   47.240   5.4198 -16.26904 10.25328 
1 1 1    1   23    5 o   15.872   6.2099   2.7452   3.7360   4.2139   6.7187   2.0878   4.4951   19.754   8.1161   16.031   6.6185 3.723055 10.47262 
1 1 1    1   23    6 o   19.323   6.4071   5.5305   3.7705  -0.6276   6.1103   9.3172   4.7915   15.805   7.1005   24.287   7.1040 -8.481863 10.04406 
1 1 1    1   23    7 o   37.479   4.7981   20.100   4.5884   17.864   7.1011   21.703   6.0121   32.558   8.3205   37.840   6.3058 -5.281147 10.43999 
1 1 1    1   23    8 o   30.450   5.7802   14.013   4.4283   5.8598   6.0791   23.231   6.4637   20.170   7.9128   38.619   6.6488 -18.44902 10.33533 
1 1 1    1   23    9 o   16.260   6.4222   3.2487   4.0299  -2.6660   5.7056   9.1364   5.6926   13.845   6.4525   23.070   7.8741 -9.225454 10.18022 
1 1 1    1   23   10 f   17.177   6.6033   4.1552   4.1678  -5.3855   5.7031   15.091   6.1058   12.515   6.0099   29.270   7.8333 -16.75456 9.873174 
1 1 1    1   23   11 o   35.773   5.2134   19.306   4.7273   16.456   6.7275   22.086   6.6441   29.791   8.3250   36.121   7.2946 -6.329266 11.06875 
1 1 1    1   24    0 o   19.157   6.2708   5.3447   3.6160   6.7323   6.6051   4.7508   4.3210   21.816   8.3302   18.690   6.8153 3.125835 10.76288 
1 1 1    1   24    1 o   20.760   6.3586   6.4935   3.7718   3.2151   6.5587   8.1136   4.6105   18.843   7.9035   22.874   7.0341 -4.030207 10.58036 
1 1 1    1   24    2 o   29.937   5.9780   13.435   4.5101   1.6130   7.0226   21.734   5.8839   18.057   7.8834   38.165   6.1096 -20.10756 9.973695 
1 1 1    1   24    3 o   23.475   6.6783   8.6144   4.2893   8.8310   7.1521   8.4927   5.3602   23.415   8.7275   23.033   7.6395 0.3817177 11.59874 
1 1 1    1   24    4 o   26.930   6.3987   11.278   4.4336   8.1593   6.6534   13.769   5.9462   22.542   8.4146   28.810   7.7388 -6.267900 11.43218 
1 1 1    1   24    5 o   23.715   6.5434   8.9377   4.1847   3.4725   6.2318   13.426   5.6473   18.275   7.6865   28.422   7.4995 -10.14697 10.73893 
1 1 1    1   24    6 o   22.166   6.7843   8.0032   4.2947  -0.1309   5.8036   17.849   6.3851   15.320   6.8979   32.484   7.6526 -17.16352 10.30260 
1 1 1    1   24    7 o   18.368   6.6323   5.1854   4.0777   4.1659   5.8607   6.1420   5.6771   18.157   7.5316   19.780   7.6780 -1.622103 10.75531 
1 1 1    1   24    8 o   15.065   6.3184   2.1314   4.1913  -0.0775   5.9615   4.2905   5.8938   15.233   6.9120   18.090   7.5323 -2.857583 10.22310 
1 1 1    1   24    9 o   22.319   6.7715   8.4485   4.2915   4.7839   5.9016   12.561   6.2519   18.361   7.5820   25.796   8.2288 -7.435158 11.18930 
1 1 1    1   25    0 o   21.631   6.5485   7.3740   4.0167   1.4347   5.9789   12.260   5.4227   16.683   7.2789   27.246   7.4205 -10.56291 10.39454 
1 1 1    1   25    1 o   8.3147   4.1425  -8.2812   3.5880  -6.0347   5.4403 -10.0106   4.7733   12.074   5.8160   9.7468   4.8431 2.326854 7.568461 
1 1 1    1   25    2 o   18.098   6.4723   4.9051   3.8735   3.9231   5.7007   5.7473   5.2794   18.047   7.4521   19.484   7.4456 -1.436762 10.53430 
1 1 1    1   25    3 o   24.769   6.5789   10.004   4.3274   5.4457   5.9170   15.246   6.3453   19.288   7.7283   29.313   8.0449 -10.02542 11.15561 
1 1 1    1   25    4 o   15.027   6.2571   2.1741   4.0675  -0.6114   5.9944   4.5511   5.5374   15.021   6.8603   18.193   7.4090 -3.171810 10.09742 
1 1 1    1   25    5 o   16.162   6.4429   3.3760   4.0908   9.1892   6.0228  -1.6026   5.5737   22.456   8.0664   13.976   6.4668 8.479891 10.33857 
1 1 1    1   25    6 o   31.859   5.8718   16.010   4.7054   6.3811   6.6789   25.500   6.6303   19.819   8.1115   39.430   6.6772 -19.61104 10.50626 
1 1 1    1   26    0 o   24.003   8.2859   10.753   6.3091   10.753   6.3091   0.0000   0.0000   24.003   8.2859  ?   ?  0.000000 8.285897 
1 1 1    1   26    1 o   24.973   6.6650   10.437   4.4278   4.8187   6.3729   15.679   6.1563   18.637   7.8023   29.537   7.8477 -10.90039 11.06621 
1 1 1    1   26    2 o   12.255   5.5770  -0.9001   3.9177   6.1176   6.0501  -5.9676   5.1412   19.462   7.8088   11.430   5.5418 8.032037 9.575421 
1 1 1    2  -26    0 o   12.305   5.5548  -0.5275   3.7922  -4.5939   5.1745   4.1909   5.5739   11.992   5.7493   17.623   7.3304 -5.631753 9.316080 
1 1 1    2  -26    1 o   13.897   5.8749   1.5486   3.6702   3.0640   5.1029  -0.0754   5.2826   16.496   6.9479   14.447   6.5358 2.048605 9.538823 
1 1 1    2  -26    2 o   13.369   5.8002   0.8082   3.7522   3.3885   5.4145  -1.5759   5.2046   17.033   7.1645   13.549   6.2621 3.483335 9.515419 
1 1 1    2  -26    3 o   17.805   6.4011   4.8937   3.7935   4.9961   5.2881   4.7852   5.4450   18.404   7.3289   18.280   7.3822 0.1236019 10.40234 
1 1 1    2  -26    4 o   29.761   5.3794   13.510   4.0270   13.046   5.6226   13.998   5.7705   27.234   7.6108   28.221   7.6417 -0.9869194 10.78517 
1 1 1    2  -26    5 o   12.732   5.5265   0.5221   3.4096   8.4059   4.8749  -7.0284   4.7707   22.168   7.2822   10.602   5.1839 11.56632 8.938833 
1 1 1    2  -26    6 o   11.343   5.1917  -1.3266   3.4580  -1.3512   4.7166  -1.2980   5.0849   13.184   6.0450   13.678   6.2733 -0.4939556 8.711851 
1 1 1    2  -26    7 o   14.505   5.8845   2.2119   3.4770   4.0954   4.7027  -0.0591   5.1640   17.402   6.9172   14.521   6.5252 2.880733 9.509235 
1 1 1    2  -26    8 o   11.839   5.3180  -0.5868   3.4263   6.0758   4.7967  -7.5279   4.8960   19.489   7.1694   10.618   5.2043 8.871393 8.859171 
1 1 1    2  -26    9 o   21.808   6.2878   7.7011   3.7779   7.7277   5.1367   7.6698   5.5759   21.314   7.4698   21.200   7.7402 0.1139812 10.75675 
1 1 1    2  -26   10 o   11.881   5.3812  -0.8769   3.5936   0.1478   5.1233  -1.8693   5.0420   14.594   6.5329   13.294   6.1511 1.299680 8.972949 
1 1 1    2  -26   11 o   15.306   6.0497   2.8613   3.5783   3.9191   4.8155   1.5571   5.3471   17.276   6.9543   15.766   6.8812 1.509078 9.783312 
1 1 1    2  -26   12 f   13.439   5.7845   0.9100   3.6727   4.8223   5.1339  -3.1908   5.2562   18.286   7.2404   12.883   6.0647 5.402993 9.444818 
1 1 1    2  -26   13 o   12.626   5.5446   0.2297   3.5192   0.6136   4.7667  -0.2304   5.2176   14.498   6.4062   14.437   6.5166 0.6062603E-01 9.138121 
1 1 1    2  -25    0 o   28.361   5.8584   12.353   4.1955   17.355   5.8066   6.8888   6.0686   32.768   6.9981   20.888   7.9827 11.87972 10.61585 
1 1 1    2  -25    1 o   23.865   6.2723   8.9520   3.9604   13.184   5.4321   4.1498   5.7864   28.285   7.3033   18.477   7.5547 9.808006 10.50774 
1 1 1    2  -25    2 f   34.615   6.7201   18.804   5.8559   18.804   5.8559   0.0000   0.0000   34.615   6.7201  ?   ?  0.000000 6.720145 
1 1 1    2  -25    3 o   20.271   6.4702   6.3435   3.8648   8.2736   4.9813   3.4246   6.1258   22.628   7.3577   18.284   7.6517 4.343143 10.61531 
1 1 1    2  -25    4 o   15.603   6.0441   2.8723   3.5122   1.6712   4.4299   4.9052   5.7633   15.362   6.4721   19.312   7.6634 -3.949388 10.03077 
1 1 1    2  -25    5 o   28.239   5.6494   11.936   4.0208   14.347   5.3632   8.8422   6.0757   30.090   6.9630   23.236   8.1249 6.854712 10.70037 
1 1 1    2  -25    6 o   22.688   6.3880   7.9973   3.9456   14.317   5.2923   0.0892   5.9202   30.142   6.8755   15.899   7.0765 14.24235 9.866612 
1 1 1    2  -25    7 o   34.859   4.9541   17.541   4.3830   24.169   5.9667   9.7724   6.4596   40.308   5.8383   24.183   8.3821 16.12453 10.21499 
1 1 1    2  -25    8 o   20.625   6.2991   6.5332   3.7046   8.6407   4.8718   3.6438   5.7045   23.203   7.2465   18.233   7.4833 4.969534 10.41692 
1 1 1    2  -25    9 o   19.026   6.2926   5.4347   3.6378   7.9997   4.7206   1.6843   5.7081   22.399   7.1509   16.707   7.2012 5.692211 10.14852 
1 1 1    2  -25   10 o   42.007   7.8453   28.841   8.2901   28.841   8.2901   0.0000   0.0000   42.007   7.8453  ?   ?  0.000000 7.845336 
1 1 1    2  -25   12 o   16.147   7.6467  -4.6136   8.5891   0.0000   0.0000  -4.6136   8.5891  ?   ?    16.147   7.6467 0.000000 7.646719 
1 1 1    2  -25   13 o   24.669   5.8788   9.4058   3.7335   11.043   5.1553   7.5999   5.4143   25.756   7.3195   21.572   7.6587 4.183458 10.59388 
1 1 1    2  -25   14 o   10.419   4.8558  -2.2094   3.2317  -0.9101   4.4055  -3.7229   4.7549   13.180   5.9649   12.078   5.7109 1.101503 8.258017 
1 1 1    2  -25   15 o   11.196   5.1258  -1.4219   3.3739  -5.4952   4.3857   4.4834   5.2807   10.683   5.1647   18.261   7.3065 -7.578011 8.947583 
1 1 1    2  -25   16 o   27.390   5.8419   11.622   4.0513   15.231   5.8862   8.3740   5.5844   29.949   7.5329   22.175   7.7875 7.774134 10.83465 
1 1 1    2  -25   17 o   22.401   6.0185   7.9412   3.5960   7.0069   4.8928   9.0387   5.3027   20.669   7.2867   22.937   7.5979 -2.268032 10.52733 
1 1 1    2  -24    0 f   53.458   6.1869   42.312   8.4776   0.0000   0.0000   42.312   8.4776  ?   ?    53.458   6.1869 0.000000 6.186855 
1 1 1    2  -24    1 o   50.964   3.9302   35.734   5.1905   47.894   7.0941   21.725   7.6143   58.434   4.6883   36.659   8.1630 21.77453 9.413556 
1 1 1    2  -24    2 o   58.772   3.7439   47.180   5.7164   61.241   7.7252   30.164   8.4983   66.370   4.4833   43.963   7.6817 22.40743 8.894257 
1 1 1    2  -24    3 o   18.723   7.8168   3.0532   6.3716   0.0000   0.0000   3.0532   6.3716  ?   ?    18.723   7.8168 0.000000 7.816796 
1 1 1    2  -24    4 o   42.987   4.3662   25.661   4.8335   29.007   6.1370   20.196   7.8441   45.109   5.3113   35.188   8.6070 9.920792 10.11390 
1 1 1    2  -24    5 o   36.814   4.6693   19.023   4.3881   18.434   5.2749   20.345   7.9073   35.534   5.8906   35.338   8.6404 0.1953354 10.45732 
1 1 1    2  -24    6 o   10.006   4.8377  -5.5032   3.8492  -5.5032   3.8492   0.0000   0.0000   10.006   4.8377  ?   ?  0.000000 4.837711 
1 1 1    2  -24    8 o   14.376   6.4747  -1.2649   5.1183  -0.2594   9.1427  -1.7238   6.1769   19.211   8.6528   15.481   7.0290 3.729291 11.14795 
1 1 1    2  -24    9 o   18.777   6.2254   5.0553   3.5597   5.7247   4.3557   3.7093   6.1769   19.945   6.8847   19.096   7.8063 0.8491154 10.40855 
1 1 1    2  -24   10 o   20.177   6.1790   6.0303   3.5619   8.8583   4.4377   0.9090   5.9719   24.042   6.7766   16.806   7.3044 7.236523 9.963774 
1 1 1    2  -24   11 o   14.057   5.7154   1.5956   3.2885  -1.6232   3.9243   9.1860   6.0263   12.268   5.5826   24.100   8.1022 -11.83193 9.839235 
1 1 1    2  -24   12 o   34.618   4.6266   16.928   4.0780   23.036   5.1566   6.7312   6.6633   40.203   5.0209   21.751   8.3522 18.45215 9.745152 
1 1 1    2  -24   13 o   16.968   6.1137   3.8592   3.4623   5.3631   4.3101   1.1233   5.8132   19.336   6.8366   16.662   7.2243 2.673159 9.946370 
1 1 1    2  -24   14 o   42.457   4.0563   25.033   4.4428   37.111   6.1221   11.595   6.4574   51.328   4.6166   26.355   8.3583 24.97362 9.548504 
1 1 1    2  -24   15 o   28.066   5.3260   11.600   3.7610   8.7138   4.8939   15.765   5.8780   23.359   7.2576   31.397   7.3061 -8.038092 10.29815 
1 1 1    2  -24   16 o   22.862   5.9029   8.0114   3.5486   11.189   4.9006   4.5088   5.1453   26.390   6.9970   18.548   7.2786 7.842724 10.09636 
1 1 1    2  -24   17 o   9.8109   4.6076  -2.5210   3.0032  -6.1642   3.9803   2.2944   4.5761   9.7991   4.7792   15.961   6.6407 -6.161943 8.181662 
1 1 1    2  -24   18 o   12.202   5.3758  -0.1077   3.3323   1.4920   4.5101  -2.0308   4.9450   15.138   6.4600   13.270   6.1229 1.867307 8.900685 
1 1 1    2  -24   19 o   22.822   6.2021   8.2255   3.7930   16.065   5.5125   1.1764   5.2271   31.568   6.8809   15.622   6.8112 15.94651 9.681887 
1 1 1    2  -23    0 o   50.725   4.2136   35.199   5.5313   49.845   7.1021   12.621   8.8182   60.197   4.5514   28.097   9.7904 32.09995 10.79663 
1 1 1    2  -23    1 o   33.003   5.3259   15.419   4.4340   22.204   5.2680  -1.0685   8.2115   39.792   5.1932   18.405   8.2525 21.38648 9.750571 
1 1 1    2  -23    2 o   39.809   4.8451   21.992   4.9333   22.833   5.4178   17.908   11.934   40.366   5.2648   32.491   11.386 7.875607 12.54399 
1 1 1    2  -23    4 o   42.915   12.340   32.801   14.568   0.0000   0.0000   32.801   14.568  ?   ?    42.915   12.340 0.000000 12.33962 
1 1 1    2  -23    5 o   19.445   6.5940   5.1633   3.9918   6.7362   4.5629   0.0330   8.2407   21.711   7.0410   19.158   8.4464 2.552393 10.99626 
1 1 1    2  -23    6 o   35.647   4.8424   17.635   4.3912   20.142   5.0999   10.445   8.6347   37.928   5.2930   26.643   9.6465 11.28481 11.00326 
1 1 1    2  -23    7 o   34.520   5.0863   16.655   4.4479   19.640   5.1024   7.2061   9.0775   37.400   5.3788   24.308   9.6267 13.09273 11.02741 
1 1 1    2  -23    8 o   28.058   10.067   12.036   9.3783   0.0000   0.0000   12.036   9.3783  ?   ?    28.058   10.067 0.000000 10.06702 
1 1 1    2  -23    9 o   43.597   4.4406   26.072   4.9852   32.387   6.0024   12.031   8.9508   48.441   4.8083   27.916   9.8541 20.52487 10.96457 
1 1 1    2  -23   10 o   16.017   7.5647  -6.8044   8.2999   0.0000   0.0000  -6.8044   8.2999  ?   ?    16.017   7.5647 0.000000 7.564664 
1 1 1    2  -23   11 o   43.658   4.2297   26.117   4.7620   31.021   5.6973   14.749   8.6743   47.380   4.6650   30.082   9.7030 17.29754 10.76613 
1 1 1    2  -23   12 o   16.363   5.9517   3.3264   3.2923   5.2797   3.7557  -3.1568   6.8424   19.344   6.3936   15.746   7.2425 3.597688 9.660829 
1 1 1    2  -23   13 o   34.321   4.6279   16.447   4.0422   21.635   5.0177   6.8544   6.8228   39.229   5.0123   22.413   8.4882 16.81604 9.857669 
1 1 1    2  -23   14 o   39.727   4.1448   21.747   4.2368   31.627   5.4387   6.4952   6.7573   47.826   4.4039   21.952   8.4153 25.87398 9.497980 
1 1 1    2  -23   15 o   30.560   4.8518   13.256   3.7428   15.071   4.5378   9.3960   6.6193   32.227   5.5948   24.504   8.4855 7.723253 10.16395 
1 1 1    2  -23   16 o   16.206   5.3819   3.6410   2.6600   3.5527   3.0359   3.9328   5.5186   16.310   5.7409   18.716   7.4761 -2.405975 9.426011 
1 1 1    2  -23   17 o   12.847   5.5237   0.3595   3.3420  -1.4848   4.5439   2.5328   4.9325   13.314   6.0388   16.865   6.9445 -3.550579 9.202862 
1 1 1    2  -23   18 o   27.530   5.4681   11.202   3.7927   13.784   5.7149   9.1702   5.0701   29.267   7.4561   23.950   7.3782 5.317772 10.48962 
1 1 1    2  -23   19 o   33.375   4.6579   15.952   3.9492   16.831   5.7858   15.184   5.4037   32.606   7.0036   31.043   6.8493 1.563679 9.796081 
1 1 1    2  -23   20 o   12.808   5.4798   0.6307   3.2602   1.8824   4.7096  -0.5212   4.5177   15.758   6.6579   13.697   6.1328 2.060635 9.052034 
1 1 1    2  -23   21 o   11.624   5.1986  -0.6348   3.2367  -1.1506   4.6865  -0.1644   4.4754   13.482   6.1216   13.860   6.1616 -0.3782129 8.685638 
1 1 1    2  -22    1 o   46.011   4.2927   28.679   5.0984   27.570   5.9380   31.792   9.9453   44.742   5.1776   46.198   8.5585 -1.455318 10.00278 
1 1 1    2  -22    2 o   55.940   4.0474   42.090   5.8728   50.262   7.0699   23.901   10.548   60.963   4.4719   39.036   10.225 21.92698 11.16032 
1 1 1    2  -22    3 o   45.725   4.4128   28.329   5.2041   32.200   5.9950   16.493   10.483   48.626   4.7828   32.665   10.676 15.96090 11.69853 
1 1 1    2  -22    4 o   38.454   10.712   23.345   11.156   0.0000   0.0000   23.345   11.156  ?   ?    38.454   10.712 0.000000 10.71163 
1 1 1    2  -22    5 o   30.547   5.9817   13.197   4.6011   13.643   5.1627   11.475   10.144   30.846   6.6079   28.644   10.443 2.202089 12.35778 
1 1 1    2  -22    6 o   30.832   5.5608   13.312   4.3127   15.910   4.8034   2.5113   9.7944   33.740   5.6514   22.433   9.5452 11.30698 11.09273 
1 1 1    2  -22    7 o   11.286   5.1409  -1.8731   3.3386  -0.8729   3.5951  -8.1397   8.9990   12.562   5.5564   16.709   7.8868 -4.147333 9.647585 
1 1 1    2  -22    8 o   13.910   5.7339   1.0197   3.3672   0.1632   3.6144   6.6489   9.2657   13.485   5.7697   24.605   9.7318 -11.11920 11.31356 
1 1 1    2  -22    9 o   28.049   5.8847   11.172   4.1731   12.142   4.6336   7.0097   9.6017   29.134   6.2754   25.020   9.9033 4.113388 11.72420 
1 1 1    2  -22   10 o   30.212   5.2039   12.734   3.9577   11.156   4.3639   20.042   9.3942   27.919   6.1512   35.899   9.7626 -7.979322 11.53884 
1 1 1    2  -22   11 o   9.6133   4.5659  -3.6312   3.1064  -3.5327   3.3423  -4.2562   8.4173   10.174   4.8034   17.483   8.0382 -7.309623 9.364049 
1 1 1    2  -22   12 o   27.213   5.5185   10.498   3.7877   10.944   4.3067   8.9730   7.9584   27.584   6.1369   25.467   9.2549 2.116528 11.10468 
1 1 1    2  -22   13 o   44.481   3.5894   26.604   4.1341   26.307   4.6975   27.627   8.7055   44.024   4.1343   43.027   8.0431 0.9966164 9.043411 
1 1 1    2  -22   14 o   32.065   6.6882   15.052   5.4193   19.784   7.3200   9.3129   8.0618   36.149   7.9684   25.518   9.3084 10.63133 12.25327 
1 1 1    2  -22   15 o   44.034   5.0138   26.983   5.6629   26.192   7.4370   28.074   8.7360   42.213   6.9908   42.963   8.0828 -0.7503891 10.68654 
1 1 1    2  -22   16 o   47.833   4.3802   31.440   5.4109   37.633   7.5957   25.060   7.7099   51.487   5.7471   40.767   7.5188 10.71948 9.463665 
1 1 1    2  -22   17 o   13.411   5.6520   0.7400   3.3802   2.4606   4.4813  -1.5310   5.1485   16.574   6.6956   14.349   6.4754 2.224209 9.314619 
1 1 1    2  -22   18 o   16.509   6.1176   3.3741   3.5040   5.4800   5.0060   1.3513   4.9064   20.016   7.3300   16.003   6.7804 4.012623 9.985106 
1 1 1    2  -22   19 o   16.301   6.0267   3.3295   3.3969  -1.5270   4.8437   8.0295   4.7651   13.791   6.2469   22.876   7.1703 -9.084625 9.509814 
1 1 1    2  -22   20 o   27.411   5.2793   10.976   3.6420   10.424   5.3431   11.455   4.9776   25.527   7.5118   27.037   6.9961 -1.509327 10.26509 
1 1 1    2  -22   21 o   14.239   5.7136   1.9257   3.2393   4.5925   4.7911  -0.3199   4.3965   18.540   7.0911   13.787   6.1193 4.753004 9.366361 
1 1 1    2  -22   22 o   13.242   5.5141   1.1765   3.1591   4.8074   4.7391  -1.7273   4.2381   18.614   7.0683   12.533   5.7404 6.081279 9.105686 
1 1 1    2  -22   23 o   32.849   4.7441   15.584   3.9519   13.640   5.6474   17.450   5.5319   28.737   7.4597   33.420   6.5725 -4.682842 9.942045 
1 1 1    2  -21    0 o   23.407   6.2630   7.7353   3.9036   8.9804   4.3538   2.6314   8.8149   25.149   6.5603   21.930   9.1781 3.219582 11.28163 
1 1 1    2  -21    1 o   40.253   4.7155   21.936   4.8631   24.504   5.6668   14.759   9.4731   42.409   5.2273   31.798   10.128 10.61073 11.39717 
1 1 1    2  -21    2 o   21.344   6.5165   6.2637   3.9652   7.5997   4.3593  -0.1396   9.5439   23.303   6.7646   21.156   9.2145 2.146717 11.43097 
1 1 1    2  -21    3 o   25.478   6.8155   9.1761   4.6234   13.293   5.3591  -2.8054   9.1429   30.636   6.8680   19.408   8.7047 11.22785 11.08790 
1 1 1    2  -21    4 o   24.306   6.8453   8.3012   4.5301   6.2925   4.7772   26.224   14.270   21.780   7.2115   41.226   12.312 -19.44593 14.26856 
1 1 1    2  -21    5 o   15.324   6.2121   1.4827   3.8719  -0.2305   4.2051   11.027   9.9252   14.282   6.1684   28.928   10.359 -14.64549 12.05626 
1 1 1    2  -21    6 o   47.912   4.3391   30.761   5.3703   32.749   6.1356   24.247   11.104   49.302   4.8273   40.248   10.466 9.054314 11.52585 
1 1 1    2  -21    7 o   29.618   5.6612   12.180   4.2192   10.470   4.7138   19.071   9.4616   27.198   6.6842   35.900   9.8119 -8.702673 11.87229 
1 1 1    2  -21    8 o   52.367   3.8702   36.552   5.2553   39.648   6.1207   27.864   10.252   54.411   4.3437   43.604   9.2873 10.80707 10.25290 
1 1 1    2  -21    9 o   39.601   4.4920   21.175   4.5634   20.288   5.0850   24.849   10.344   38.544   5.1831   40.807   9.8246 -2.262619 11.10800 
1 1 1    2  -21   10 o   28.296   5.7405   11.208   4.0971   9.4320   4.5257   19.273   9.6444   25.746   6.6754   35.797   9.9550 -10.05169 11.98597 
1 1 1    2  -21   11 o   71.544   4.3529   68.620   8.0943   60.585   10.547   80.136   12.626   66.349   6.1570   76.221   6.4024 -9.872139 8.882512 
1 1 1    2  -21   12 o   28.227   7.4959   11.552   5.6186   9.6942   7.0333   14.829   9.3407   26.259   8.7528   31.525   10.058 -5.266155 13.33354 
1 1 1    2  -21   13 o   66.192   4.3731   58.960   7.5168   69.526   10.452   47.638   10.819   71.207   5.6674   57.940   7.3128 13.26709 9.251838 
1 1 1    2  -21   14 o   14.057   6.3268  -1.8565   4.8778  -3.2092   6.4177  -0.0062   7.5057   15.554   7.1016   18.714   8.1606 -3.159462 10.81796 
1 1 1    2  -21   15 o   21.821   7.3159   6.5518   4.9133   13.225   6.4142  -2.9239   7.6430   29.779   8.0537   17.216   7.8175 12.56314 11.22391 
1 1 1    2  -21   16 o   24.969   6.9219   9.1101   4.6704   7.8636   5.7708   11.477   7.9513   23.564   7.9285   27.717   9.3068 -4.153038 12.22611 
1 1 1    2  -21   17 o   42.510   5.0751   25.087   5.5229   27.478   7.1006   21.425   8.7873   43.792   6.3974   36.920   9.1581 6.872063 11.17124 
1 1 1    2  -21   18 o   40.036   4.8720   22.276   4.9890   16.953   6.5756   29.497   7.6586   33.400   7.6967   45.027   6.7186 -11.62639 10.21661 
1 1 1    2  -21   19 o   45.959   6.0500   30.366   7.0849   0.0000   0.0000   30.366   7.0849  ?   ?    45.959   6.0500 0.000000 6.050017 
1 1 1    2  -21   20 o   20.510   6.2767   6.1761   3.6762   10.830   5.0006   0.7021   5.4230   26.601   7.0752   16.172   6.9947 10.42915 9.949074 
1 1 1    2  -21   21 o   12.731   5.4369   0.4254   3.1986   2.4304   4.3038  -2.0485   4.7806   16.224   6.5592   13.394   6.1206 2.830746 8.971358 
1 1 1    2  -21   22 f   38.500   5.9423   21.895   5.7824   0.0000   0.0000   21.895   5.7824  ?   ?    38.500   5.9423 0.000000 5.942307 
1 1 1    2  -21   23 o   15.612   5.8447   3.0619   3.2144   2.7797   4.6813   3.3137   4.4215   16.676   6.8041   16.960   6.7180 -0.2839184 9.561729 
1 1 1    2  -20    0 o   16.225   6.2319   2.4549   3.7103   3.7210   4.0355  -4.4649   9.4342   18.133   6.5902   19.154   8.6927 -1.020973 10.90843 
1 1 1    2  -20    1 o   63.913   3.9022   54.128   6.4820   59.803   7.7569   40.993   11.801   67.048   4.4554   54.002   8.6606 13.04544 9.739426 
1 1 1    2  -20    2 o   45.154   4.4913   27.258   5.2259   31.592   6.1216   15.610   10.035   48.544   4.8956   33.228   10.404 15.31577 11.49811 
1 1 1    2  -20    3 o   15.695   6.2665   1.7522   3.8755  -1.4592   4.1901   20.758   10.193   13.373   5.9526   37.877   10.115 -24.50398 11.73619 
1 1 1    2  -20    4 o   64.878   3.9257   55.736   6.6201   67.122   8.1799   34.122   11.270   71.091   4.4280   49.073   9.1302 22.01761 10.14730 
1 1 1    2  -20    5 o   83.377   5.0237   92.644   10.888  108.225   17.345   82.512   13.987   89.063   7.5277   77.949   6.9435 11.11353 10.24098 
1 1 1    2  -20    6 o   64.789   3.8248   55.544   6.4428   62.447   7.8410   41.195   11.304   68.568   4.4021   54.410   8.2111 14.15811 9.316669 
1 1 1    2  -20    7 o   30.738   5.6102   12.975   4.3376   14.826   4.9114   6.4153   9.2471   32.823   5.9487   25.367   9.8126 7.456022 11.47489 
1 1 1    2  -20    8 o   27.622   5.7074   10.547   3.9809   12.338   4.4067   2.6025   9.2824   29.894   5.8542   22.795   9.4688 7.098753 11.13236 
1 1 1    2  -20    9 o   79.544   4.1386   83.870   8.5675   82.014   11.273   86.408   13.183   78.192   5.5566   79.942   6.3673 -1.750336 8.450915 
1 1 1    2  -20   10 o   22.672   7.9184   6.4181   5.7700   6.5414   7.1670   6.1911   9.7272   23.799   8.7622   25.482   10.005 -1.682961 13.29973 
1 1 1    2  -20   11 o   48.617   5.2229   31.891   6.5273   32.053   8.4711   31.654   10.241   48.170   6.9338   47.196   8.6264 0.9738464 11.06758 
1 1 1    2  -20   12 o   15.783   6.8506  -0.4401   5.2388   1.5752   6.5195  -4.1129   8.8012   18.979   7.9138   18.467   8.3869 0.5114841 11.53123 
1 1 1    2  -20   13 o   36.816   6.1390   18.799   5.6945   20.687   7.4665   16.174   8.8044   38.068   7.7733   33.208   9.6059 4.859627 12.35711 
1 1 1    2  -20   14 o   64.787   4.2550   56.144   7.1592   61.341   9.7129   49.962   10.594   67.168   5.5879   59.953   6.8914 7.214661 8.872258 
1 1 1    2  -20   15 o   27.887   7.4007   11.216   5.4792   7.5198   6.9730   17.182   8.8588   24.174   8.6798   33.858   9.5855 -9.683867 12.93141 
1 1 1    2  -20   16 o   37.953   5.8739   20.071   5.6338   21.027   7.3776   18.735   8.7259   38.082   7.6833   35.220   9.3360 2.862011 12.09106 
1 1 1    2  -20   17 o   50.963   4.6383   35.248   6.1056   38.200   8.1683   31.512   9.1913   52.383   6.0844   46.592   7.8317 5.790516 9.917416 
1 1 1    2  -20   18 o   14.170   6.2731  -0.9500   4.5919   0.7343   5.5210  -4.7296   8.2706   16.737   7.1451   17.100   7.9001 -0.3635235 10.65194 
1 1 1    2  -20   22 o   18.115   8.3927  -3.7654   9.4337   0.0000   0.0000  -3.7654   9.4337  ?   ?    18.115   8.3927 0.000000 8.392700 
1 1 1    2  -20   23 o   16.128   5.8234   3.3623   3.1436   0.2187   4.2202   7.2813   4.7120   14.123   6.1392   21.930   7.1573 -7.807183 9.429611 
1 1 1    2  -20   24 o   11.581   5.0618  -0.1397   2.9024  -2.1397   3.9621   2.1766   4.2637   11.932   5.4967   15.778   6.4720 -3.846011 8.491211 
1 1 1    2  -20   25 o   10.041   4.7436  -3.0876   3.2679  -4.3568   5.7372  -2.4780   3.9759   13.342   6.2974   11.694   5.4288 1.647343 8.314411 
1 1 1    2  -19    0 o   35.184   4.9931   16.709   4.4591   18.578   5.0151   9.6536   9.7439   37.054   5.3366   28.321   10.248 8.732517 11.55462 
1 1 1    2  -19    1 o   60.802   3.9166   48.883   6.1859   51.919   7.4104   41.905   11.235   62.531   4.5695   55.151   8.0367 7.380325 9.244939 
1 1 1    2  -19    2 o  108.630   3.4324  155.072   9.7374  194.655   13.180  107.501   14.449  121.529   4.1528   89.600   6.2133 31.92896 7.473375 
1 1 1    2  -19    3 o   14.714   6.0768   0.8838   3.7914   1.7568   4.2147  -2.8190   8.6804   16.253   6.5189   19.207   8.5572 -2.953136 10.75744 
1 1 1    2  -19    4 o  103.893   3.3159  141.757   8.9966  136.652   10.957  152.319   15.761  101.846   4.1196  106.964   5.6625 -5.118187 7.002474 
1 1 1    2  -19    5 o   42.160   4.4505   23.703   4.8261   22.369   5.4922   28.221   10.110   40.768   5.2828   44.843   8.9469 -4.074913 10.39015 
1 1 1    2  -19    6 o   57.687   4.4613   44.163   6.6688   47.544   8.4132   38.448   10.938   59.636   5.4627   52.779   8.2021 6.856766 9.854750 
1 1 1    2  -19    7 f  116.675   2.9977  178.611   9.1340  175.109   10.901  186.867   16.735  115.400   3.6171  118.705   5.3984 -3.305573 6.498124 
1 1 1    2  -19    8 o  113.525   3.6107  169.485   10.705  156.675   13.911  188.083   16.762  108.829   4.8948  119.076   5.3903 -10.24698 7.281062 
1 1 1    2  -19    9 o  112.258   3.6515  165.771   10.705  182.625   15.025  148.393   15.256  117.482   4.8971  105.564   5.5535 11.91798 7.404244 
1 1 1    2  -19   10 o  100.161   3.7409  132.044   9.7852  136.343   13.225  126.843   14.546  101.465   4.9909   97.488   5.7388 3.977478 7.605474 
1 1 1    2  -19   11 o   77.314   3.9240   78.973   7.8969   78.550   10.325   79.569   12.259   76.775   5.1798   76.960   6.1507 -0.1843719 8.041206 
1 1 1    2  -19   12 o   74.059   4.0751   72.597   7.8512   69.760   10.140   76.845   12.407   72.220   5.4156   75.491   6.3523 -3.270775 8.347463 
1 1 1    2  -19   13 o   74.244   4.5398   73.267   8.7600   69.422   10.407   82.614   16.228   71.938   5.5830   77.410   8.1497 -5.471474 9.878672 
1 1 1    2  -19   17 o   33.430   6.4599   15.745   5.4356   22.652   7.4756   7.9969   7.9176   39.853   7.4568   25.206   9.2202 14.64775 11.85815 
1 1 1    2  -19   18 o   73.241   3.8712   71.590   7.3783   77.603   10.328   65.322   10.545   75.584   5.2650   68.967   5.9117 6.616386 7.916336 
1 1 1    2  -19   19 o   79.344   5.2584   85.830   10.834   0.0000   0.0000   85.830   10.834  ?   ?    79.344   5.2584 0.000000 5.258444 
1 1 1    2  -19   20 o   14.231   5.9841   0.7184   3.7754   2.1588   4.8751  -1.4399   5.9677   17.095   6.9557   15.864   7.0796 1.230734 9.924859 
1 1 1    2  -19   21 o   32.217   5.2206   14.566   4.2421   18.912   5.6931   9.1411   6.3607   36.322   6.2260   24.958   8.3240 11.36371 10.39481 
1 1 1    2  -19   22 o   21.271   6.3380   6.5720   3.7846   12.195   5.1661   0.0579   5.5602   28.556   6.9850   16.072   7.0156 12.48446 9.899976 
1 1 1    2  -19   23 o   44.547   6.1196   28.667   6.9312   0.0000   0.0000   28.667   6.9312  ?   ?    44.547   6.1196 0.000000 6.119598 
1 1 1    2  -19   24 o   19.813   5.7977   5.7513   3.1908   3.4983   4.3545   8.3636   4.6889   17.412   6.7341   23.414   7.0724 -6.001305 9.765619 
1 1 1    2  -19   25 o   18.123   5.6662   4.7824   2.9778   6.8373   4.4425   3.1059   4.0127   21.231   6.9506   16.523   6.4436 4.707914 9.477964 
1 1 1    2  -19   26 o   13.461   5.3629   1.7055   2.8327  -1.0281   3.9781   4.5173   4.0345   12.679   5.7095   18.065   6.5857 -5.386135 8.716089 
1 1 1    2  -18    0 o  103.554   3.3361  140.725   9.0220  149.017   11.543  127.709   14.463  106.416   4.1536   98.031   5.6737 8.384857 7.031580 
1 1 1    2  -18    1 o  120.283   3.3661  189.856   10.574  218.812   14.211  153.946   15.826  128.947   4.2201  107.688   5.6470 21.25987 7.049663 
1 1 1    2  -18    2 o   85.838   3.4680   96.710   7.7742  120.281   10.229   64.475   11.962   95.632   4.0958   69.299   6.6930 26.33226 7.846757 
1 1 1    2  -18    3 o   67.228   3.5099   59.484   6.1408   54.743   7.2227   71.850   11.665   64.352   4.3229   73.347   6.1464 -8.994926 7.514362 
1 1 1    2  -18    4 f   76.567   3.4445   76.933   6.8874   98.437   8.8319   43.558   11.003   86.548   3.9075   56.593   7.6399 29.95486 8.581179 
1 1 1    2  -18    5 o   41.000   4.2400   22.346   4.4743   17.447   5.0296   40.931   9.7961   35.921   5.5397   55.018   6.9745 -19.09761 8.906819 
1 1 1    2  -18    6 o  199.454   5.1770  525.304   26.966  525.304   26.966   0.0000   0.0000  199.454   5.1770  ?   ?  0.000000 5.177009 
1 1 1    2  -18    7 o   94.426   4.8429  117.878   11.902  117.878   11.902   0.0000   0.0000   94.426   4.8429  ?   ?  0.000000 4.842873 
1 1 1    2  -18    8 o   65.529   4.0857   56.687   6.9571   61.209   9.2376   50.760   10.575   67.869   5.2527   61.417   6.7022 6.452335 8.515335 
1 1 1    2  -18   12 o   45.360   5.2577   27.595   6.1127   38.996   8.3430   14.380   8.9818   53.830   6.0388   32.219   9.8010 21.61093 11.51201 
1 1 1    2  -18   13 o   44.479   5.2237   26.551   5.9523   30.417   7.7203   20.885   9.3463   47.347   6.4084   38.368   9.4014 8.979370 11.37782 
1 1 1    2  -18   14 o   45.854   5.1100   28.198   6.0150   28.759   8.0790   27.501   9.0099   45.812   6.9729   44.446   8.0591 1.365887 10.65696 
1 1 1    2  -18   15 o   42.951   5.2530   24.855   5.7694   26.713   7.6777   22.445   8.7441   44.090   6.8939   39.819   8.6558 4.270912 11.06563 
1 1 1    2  -18   16 o   46.280   4.9065   28.753   5.8396   23.500   7.5478   36.586   9.2169   41.094   7.3006   51.603   7.0217 -10.50888 10.12938 
1 1 1    2  -18   17 o   41.009   5.2640   22.812   5.5074   20.077   7.0036   27.243   8.9150   37.781   7.3629   43.894   8.0747 -6.113052 10.92765 
1 1 1    2  -18   18 o   56.518   4.1638   42.658   6.1025   38.024   8.0480   48.926   9.3604   52.731   5.9481   59.834   6.0745 -7.102993 8.501781 
1 1 1    2  -18   19 o   65.395   3.8520   56.983   6.5495   52.801   8.6641   62.559   10.004   62.353   5.3732   67.743   5.7083 -5.389915 7.839379 
1 1 1    2  -18   20 o   47.064   4.2903   29.846   5.2152   27.335   6.7964   33.443   8.1331   44.366   6.0214   48.902   6.5317 -4.535568 8.883780 
1 1 1    2  -18   21 o   52.044   3.8958   36.364   5.2565   41.235   7.1671   30.693   7.7329   54.943   5.0516   46.646   6.5267 8.296852 8.253272 
1 1 1    2  -18   22 o   33.985   5.0449   16.058   4.3416   8.8881   5.5425   27.445   6.9844   24.654   7.7340   43.984   6.2569 -19.33000 9.948047 
1 1 1    2  -18   23 o   52.452   3.6422   37.069   4.9581   31.982   6.4107   44.640   7.8216   47.935   5.2046   56.612   5.3540 -8.676907 7.466830 
1 1 1    2  -18   24 o   36.376   4.2290   18.213   3.9424   14.612   5.0898   23.613   6.2331   31.516   6.4026   40.466   6.0867 -8.950218 8.834060 
1 1 1    2  -18   25 o   12.931   5.2895   1.1329   2.8382   3.3650   3.9657  -1.2110   4.0637   16.953   6.4591   12.871   5.7856 4.082211 8.671374 
1 1 1    2  -18   26 o   9.8514   4.5568  -1.8972   2.7643  -0.3462   3.8052  -3.6304   4.0224   13.006   5.7367   11.207   5.2847 1.799268 7.799860 
1 1 1    2  -18   27 o   14.678   5.4716   2.6241   2.8113  -1.6733   3.8697   7.4273   4.0911   12.072   5.5128   21.952   6.6006 -9.880117 8.599920 
1 1 1    2  -17    0 o   39.932   4.6223   21.267   4.7311   24.144   5.5539   13.658   9.0324   42.490   5.1076   31.737   9.8596 10.75219 11.10402 
1 1 1    2  -17    1 o   86.994   3.3009   99.230   7.4992  105.323   9.5720   89.548   12.067   89.526   4.0941   82.125   5.6610 7.401024 6.986347 
1 1 1    2  -17    2 o  148.563   3.2378  289.327   12.562  297.443   16.782  278.986   18.944  150.414   4.2723  145.493   4.9858 4.920410 6.565897 
1 1 1    2  -17    3 o  144.700   3.1868  274.432   12.043  274.701   15.667  274.043   18.826  144.582   4.1493  144.202   4.9992 0.3797760 6.496830 
1 1 1    2  -17    4 o   21.182   5.7112   6.1283   3.2313   4.1163   3.5116   17.245   8.2544   18.273   6.1847   35.161   8.9626 -16.88827 10.88939 
1 1 1    2  -17    7 o   80.254   8.5246   87.236   17.593   0.0000   0.0000   87.236   17.593  ?   ?    80.254   8.5246 0.000000 8.524617 
1 1 1    2  -17    8 o  138.824   3.3366  252.690   12.097  265.461   16.758  238.794   17.480  142.046   4.5174  134.615   4.9721 7.430313 6.717816 
1 1 1    2  -17    9 o  184.682   3.5084  447.427   16.921  440.320   22.920  455.940   25.086  182.841   4.8001  185.929   5.1663 -3.087891 7.052110 
1 1 1    2  -17   10 o   27.678   6.7830   10.578   4.8647   10.155   6.0905   11.324   8.0852   27.299   8.0162   29.211   9.3620 -1.912085 12.32510 
1 1 1    2  -17   11 o   74.908   3.6373   73.650   7.1155   78.519   9.4598   67.306   10.798   77.067   4.7230   71.083   5.8693 5.984108 7.533679 
1 1 1    2  -17   12 o   37.999   5.3424   19.435   5.1551   19.047   6.5575   20.063   8.3410   37.244   6.9989   37.906   8.6206 -0.6623459 11.10407 
1 1 1    2  -17   13 o   83.676   3.5941   91.943   7.8540   85.935   10.470   99.675   11.877   80.534   5.0028   86.689   5.2715 -6.155510 7.267460 
1 1 1    2  -17   14 o   89.540   3.5215  105.302   8.2346  113.379   11.199   95.795   12.150   92.714   4.6252   84.873   5.5116 7.841385 7.195172 
1 1 1    2  -17   15 f   61.099   3.9792   49.339   6.3147   55.100   8.5628   42.470   9.3495   64.333   5.1396   56.082   6.5045 8.251713 8.289952 
1 1 1    2  -17   16 o   72.237   3.7733   68.861   7.0935   67.740   9.5226   70.259   10.632   71.324   5.1470   72.500   5.6606 -1.175888 7.650731 
1 1 1    2  -17   17 o   13.096   5.9522  -2.5557   4.4440  -5.5715   5.6948   2.1409   7.1067   13.584   6.3684   20.258   8.3380 -6.674440 10.49180 
1 1 1    2  -17   18 o   20.921   7.0514   5.5997   4.5646   10.478   6.0656  -0.7708   6.9313   27.384   7.9881   18.007   7.8475 9.377344 11.19784 
1 1 1    2  -17   19 o   48.317   4.3717   31.241   5.4565   36.510   7.6848   25.883   7.7489   51.822   5.7766   43.060   7.1410 8.762489 9.184995 
1 1 1    2  -17   20 o   17.648   6.5680   3.4007   4.0475   3.7083   5.2437   2.9472   6.3663   19.251   7.4053   19.766   7.9822 -0.5149498 10.88825 
1 1 1    2  -17   21 o   35.076   5.2820   16.942   4.6884   13.563   6.1381   21.675   7.2641   30.567   7.6946   38.913   7.4190 -8.345778 10.68871 
1 1 1    2  -17   22 o   25.295   6.2161   9.1414   4.0771   7.6180   5.3848   11.188   6.2412   23.377   7.6523   27.636   8.1147 -4.258682 11.15377 
1 1 1    2  -17   23 o   78.405   3.2716   81.731   6.6988   76.346   9.0308   88.319   9.9886   74.980   4.6347   80.575   4.7681 -5.594521 6.649466 
1 1 1    2  -17   24 o   28.818   5.0931   11.686   3.6929   9.2648   4.6148   15.998   6.1579   25.056   6.8543   32.741   7.3786 -7.685072 10.07102 
1 1 1    2  -17   25 o   72.309   4.5932   71.816   8.6286   0.0000   0.0000   71.816   8.6286  ?   ?    72.309   4.5932 0.000000 4.593214 
1 1 1    2  -17   26 o   19.729   5.4369   5.6540   2.8911   4.6348   3.9490   6.8313   4.2441   18.497   6.5436   21.483   6.7721 -2.985992 9.417006 
1 1 1    2  -17   27 o   10.574   4.6631  -0.4234   2.5136   1.0590   3.5336  -1.9419   3.5764   13.846   5.8041   11.440   5.2522 2.406311 7.827723 
1 1 1    2  -16    0 o   35.157   4.6260   16.530   4.1442   16.877   4.8278   15.557   8.0786   35.386   5.3948   33.490   9.0305 1.896191 10.51924 
1 1 1    2  -16    1 o  132.701   3.5948  230.911   12.458  225.769   14.293  247.164   25.410  131.118   4.1742  136.261   7.1658 -5.142563 8.292906 
1 1 1    2  -16    4 o  138.348   3.2726  250.770   11.824  249.226   16.204  252.527   17.292  137.714   4.5057  138.568   4.7783 -0.8540649 6.567589 
1 1 1    2  -16    5 o   69.339   3.6606   63.219   6.6051   67.880   8.8952   57.491   9.8615   71.686   4.7788   65.757   5.8020 5.928993 7.516675 
1 1 1    2  -16    6 o   39.987   5.0002   21.365   5.1075   21.431   6.5971   21.267   8.0697   39.732   6.5888   39.251   8.1395 0.4808693 10.47202 
1 1 1    2  -16    7 o   50.879   5.4753   34.512   7.1606   34.512   7.1606   0.0000   0.0000   50.879   5.4753  ?   ?  0.000000 5.475333 
1 1 1    2  -16    8 o   80.952   3.4409   85.903   7.2744   93.754   9.9217   76.778   10.697   84.334   4.5214   76.128   5.4158 8.205826 7.055108 
1 1 1    2  -16    9 o  213.307   3.6532  596.760   20.350  605.122   28.563  588.140   29.002  214.346   5.1027  211.261   5.2566 3.084641 7.325927 
1 1 1    2  -16   10 o   74.403   3.5056   72.588   6.8115   85.153   9.5574   59.619   9.7103   80.340   4.5742   66.986   5.6022 13.35433 7.232441 
1 1 1    2  -16   11 o   98.632   3.3022  127.512   8.5059  137.509   11.764  116.562   12.313  102.275   4.4045   93.935   5.0376 8.339920 6.691586 
1 1 1    2  -16   12 o   19.112   6.9147   4.0517   4.4355   6.5370   5.9483   0.9390   6.6569   23.213   8.0436   19.013   7.9679 4.200153 11.32197 
1 1 1    2  -16   13 o   41.308   4.6415   22.734   4.9204   23.414   6.4467   21.785   7.6155   41.636   6.1108   39.794   7.6052 1.841454 9.756105 
1 1 1    2  -16   14 o   72.750   3.5803   69.451   6.8021   65.755   9.0480   74.256   10.315   70.461   4.9485   74.820   5.3137 -4.359085 7.261091 
1 1 1    2  -16   15 o   60.911   3.8633   48.942   6.1136   48.108   8.3411   49.910   8.9868   60.104   5.3706   61.156   5.6923 -1.051403 7.825958 
1 1 1    2  -16   16 o  127.821   3.2455  214.382   10.834  211.195   14.829  218.031   15.866  126.588   4.4856  128.554   4.7260 -1.966644 6.515792 
1 1 1    2  -16   17 o   25.121   6.4687   8.7275   4.2693   9.5907   5.7349   7.6542   6.3944   26.454   7.7817   24.579   8.3456 1.874874 11.41064 
1 1 1    2  -16   18 o   12.384   5.6513  -2.5609   4.0570  -1.2664   5.4721  -4.1411   6.0458   15.687   6.9007   14.875   6.8292 0.8118200 9.708657 
1 1 1    2  -16   19 o   54.481   3.9433   39.355   5.5726   33.807   7.5968   45.818   8.1993   49.977   5.9367   58.429   5.4358 -8.452633 8.049336 
1 1 1    2  -16   20 o   36.874   5.0253   18.430   4.7132   19.103   6.2995   17.574   7.1038   37.046   6.7604   35.160   7.9260 1.885960 10.41753 
1 1 1    2  -16   21 o   43.019   4.3095   24.846   4.7764   24.527   6.4210   25.240   7.1467   42.214   5.9927   42.596   6.6412 -0.3819160 8.945255 
1 1 1    2  -16   22 o   44.806   3.9938   26.904   4.6242   26.545   6.4120   27.293   6.6752   43.924   5.7259   44.483   5.8911 -0.5584373 8.215305 
1 1 1    2  -16   23 o  106.737   3.1139  150.745   8.6798  145.151   11.973  156.942   12.601  104.055   4.4060  108.163   4.4611 -4.108406 6.270098 
1 1 1    2  -16   24 o   20.195   6.0127   5.7535   3.4071   7.8839   4.4654   2.7852   5.2709   23.378   6.8636   18.112   7.2811 5.265892 10.00622 
1 1 1    2  -16   25 o   27.083   4.8717   10.286   3.3190   9.5777   4.3584   11.264   5.1208   25.566   6.5103   27.539   7.0808 -1.972889 9.618784 
1 1 1    2  -16   26 o   25.196   4.8204   8.9752   3.0563   7.5719   3.9866   10.976   4.7601   22.677   6.4338   27.129   6.7469 -4.451996 9.322827 
1 1 1    2  -16   27 o   19.949   5.1892   5.7625   2.7291   4.3412   3.6548   7.5538   4.1031   17.932   6.2999   22.482   6.5734 -4.549355 9.104809 
1 1 1    2  -16   28 o   38.933   3.3743   20.617   3.3968   23.101   4.7526   18.023   4.8568   40.583   4.5635   35.287   5.4456 5.296101 7.104941 
1 1 1    2  -15    0 o  154.519   3.1639  312.643   12.767  331.094   17.666  292.466   18.473  158.832   4.2589  149.189   4.7414 9.643311 6.373337 
1 1 1    2  -15    1 o  151.059   4.7483  299.806   18.732   0.0000   0.0000  299.806   18.732  ?   ?   151.059   4.7483 0.000000 4.748309 
1 1 1    2  -15    2 o   94.224   3.3010  116.269   8.1227  125.729   11.384  106.457   11.593   97.865   4.4542   89.862   4.9594 8.003494 6.665991 
1 1 1    2  -15    3 o   65.621   3.6420   56.598   6.2168   54.657   8.4779   58.856   9.1436   64.279   5.0920   66.683   5.2941 -2.404457 7.345496 
1 1 1    2  -15    4 o   50.729   4.2416   33.996   5.5678   30.558   7.2266   39.018   8.7337   47.801   5.9153   54.024   6.3093 -6.223087 8.648592 
1 1 1    2  -15    5 o   52.635   4.0870   36.553   5.5738   45.750   7.8696   27.296   7.8956   58.758   5.1816   44.925   6.9545 13.83256 8.672590 
1 1 1    2  -15    6 o   63.888   3.7123   53.674   6.1671   60.820   8.3491   45.094   9.1488   67.880   4.7396   58.162   6.1148 9.717628 7.736543 
1 1 1    2  -15    7 o  115.806   3.1596  175.593   9.5557  171.540   12.782  180.729   14.388  114.331   4.2809  117.294   4.6971 -2.962898 6.355182 
1 1 1    2  -15    8 o   68.699   5.4193   62.507   9.6437   0.0000   0.0000   62.507   9.6437  ?   ?    68.699   5.4193 0.000000 5.419276 
1 1 1    2  -15    9 o   85.758   3.2122   96.315   7.1939   85.673   9.3730  111.571   11.222   80.649   4.4677   92.031   4.6849 -11.38160 6.473675 
1 1 1    2  -15   10 o   17.430   6.4978   3.0635   3.9648   4.3880   5.0746   0.9880   6.3524   20.182   7.3817   18.686   7.8034 1.496222 10.74162 
1 1 1    2  -15   11 o  119.569   3.0827  187.235   9.6259  174.876   12.762  203.543   14.660  115.405   4.2346  124.459   4.5104 -9.053818 6.186782 
1 1 1    2  -15   12 o  136.089   3.1156  242.585   11.073  235.236   15.091  251.154   16.297  133.821   4.3182  138.237   4.5144 -4.415359 6.247178 
1 1 1    2  -15   13 o  129.294   4.2988  219.626   14.515  219.626   14.515   0.0000   0.0000  129.294   4.2988  ?   ?  0.000000 4.298809 
1 1 1    2  -15   14 o   48.115   4.1484   30.629   5.1616   33.762   7.0067   26.911   7.6325   50.313   5.4180   44.566   6.7710 5.747055 8.671855 
1 1 1    2  -15   15 o  102.633   3.1236  138.025   8.3720  145.880   11.822  130.121   11.858  105.348   4.2969   99.453   4.5657 5.895203 6.269666 
1 1 1    2  -15   16 o  138.927   3.1561  252.990   11.451  258.517   16.214  247.491   16.174  140.177   4.4291  137.134   4.5162 3.042496 6.325589 
1 1 1    2  -15   17 o   55.130   3.9137   40.143   5.5982   50.136   8.0027   30.567   7.8340   61.434   5.0322   47.545   6.4779 13.88904 8.202793 
1 1 1    2  -15   18 o   78.963   3.3051   81.838   6.8156   78.919   9.3776   85.106   9.9230   77.208   4.6729   80.167   4.7611 -2.959244 6.671133 
1 1 1    2  -15   19 o   61.904   3.5932   50.550   5.7839   55.177   8.3845   46.349   7.9892   64.382   5.0266   58.922   5.2469 5.460289 7.266078 
1 1 1    2  -15   20 o   24.785   6.1119   8.5267   3.9312   11.648   5.5091   5.2883   5.6115   28.842   7.3058   21.452   7.7751 7.390745 10.66895 
1 1 1    2  -15   21 o   70.617   3.3270   65.674   6.1356   62.064   8.5298   69.545   8.8321   68.169   4.8225   72.215   4.7090 -4.046227 6.740263 
1 1 1    2  -15   22 o   22.588   6.0795   7.1378   3.6654   7.7629   4.9474   6.3772   5.4572   23.686   7.2870   22.285   7.7055 1.401402 10.60540 
1 1 1    2  -15   23 o   28.340   5.1642   11.116   3.6812   10.568   5.0874   11.719   5.3334   27.171   7.0933   28.585   7.1598 -1.413916 10.07859 
1 1 1    2  -15   24 o   18.979   5.9677   4.9209   3.2978   6.6836   4.4429   2.7584   4.9211   21.925   6.9309   17.832   7.0798 4.093283 9.907597 
1 1 1    2  -15   25 o   41.832   3.6751   23.534   3.9742   26.553   5.4682   20.153   5.7861   44.007   4.8380   37.748   6.0757 6.258968 7.766563 
1 1 1    2  -15   26 o   37.097   3.5104   18.559   3.3604   12.696   4.3008   27.747   5.3842   29.806   5.7335   44.934   4.6559 -15.12784 7.385808 
1 1 1    2  -15   27 o   54.381   4.6002   40.722   6.4718   0.0000   0.0000   40.722   6.4718  ?   ?    54.381   4.6002 0.000000 4.600218 
1 1 1    2  -15   28 o   40.483   3.3141   22.170   3.4731   20.231   4.6290   24.668   5.2535   37.965   4.7744   41.897   4.8936 -3.932617 6.836875 
1 1 1    2  -14    0 o   82.385   3.0350   88.802   6.5298   88.147   8.2818   89.878   10.616   82.030   3.8660   82.602   4.9440 -0.5721283 6.276058 
1 1 1    2  -14    1 o  163.955   3.2853  351.787   14.067  362.387   19.897  341.195   19.890  166.232   4.5833  161.277   4.7225 4.955002 6.580939 
1 1 1    2  -14    2 o  108.400   3.1715  153.744   8.9781  161.230   12.496  145.755   12.908  110.912   4.3140  105.420   4.6888 5.492760 6.371454 
1 1 1    2  -14    3 o  134.866   3.1443  237.969   11.074  250.887   15.433  224.257   15.900  138.363   4.2711  130.770   4.6559 7.593521 6.318228 
1 1 1    2  -14    4 o  163.262   3.2317  348.771   13.779  343.804   18.765  354.582   20.297  161.946   4.4369  164.421   4.7269 -2.475128 6.483080 
1 1 1    2  -14    5 o  135.709   3.1019  240.954   10.993  234.580   14.855  248.671   16.345  133.786   4.2518  137.710   4.5448 -3.923401 6.223609 
1 1 1    2  -14    6 o   66.098   3.4613   57.348   5.9539   59.550   7.9021   54.456   9.0556   67.236   4.5267   64.150   5.4572 3.086716 7.090278 
1 1 1    2  -14    7 o  114.790   3.0584  172.414   9.1686  175.934   12.617  168.476   13.347  115.853   4.1700  113.335   4.5094 2.518814 6.141984 
1 1 1    2  -14    8 o   41.704   5.8703   23.332   6.2165   23.332   6.2165   0.0000   0.0000   41.704   5.8703  ?   ?  0.000000 5.870276 
1 1 1    2  -14    9 o   68.309   3.2775   61.090   5.8467   55.621   7.7687   68.234   8.8792   64.935   4.6111   71.934   4.7534 -6.998459 6.622455 
1 1 1    2  -14   10 o  166.023   3.2272  360.884   13.992  346.764   18.878  378.097   20.843  162.548   4.4472  169.681   4.7037 -7.133820 6.473243 
1 1 1    2  -14   11 o   24.276   6.2718   8.0675   4.0045   4.1238   5.1830   13.908   6.3074   20.031   7.4368   31.762   7.6870 -11.73086 10.69560 
1 1 1    2  -14   12 o   91.325   3.0531  109.191   7.2817  129.894   10.661   91.085   9.9696   99.503   4.1026   83.146   4.6094 16.35703 6.170734 
1 1 1    2  -14   13 o  118.177   3.0138  182.858   9.3014  182.018   12.894  183.769   13.431  117.756   4.1929  118.298   4.3473 -0.5418701 6.039866 
1 1 1    2  -14   14 o  134.202   3.0513  235.856   10.694  232.684   14.851  239.271   15.412  133.111   4.2721  134.964   4.3726 -1.852844 6.113121 
1 1 1    2  -14   15 o   89.161   3.0431  104.119   7.0858  113.066   10.165   95.663   9.8824   92.787   4.1950   85.203   4.4569 7.584564 6.120594 
1 1 1    2  -14   17 o   53.746   3.5772   38.059   4.9922   39.550   7.0828   36.587   7.0376   54.561   5.0274   52.425   5.2093 2.135647 7.239616 
1 1 1    2  -14   18 o  105.785   3.0693  146.678   8.4793  150.615   12.172  142.966   11.819  106.989   4.3562  104.239   4.3418 2.749702 6.150451 
1 1 1    2  -14   19 o   98.221   3.1195  126.531   8.0017  136.792   11.753  117.665   10.925  101.900   4.4165   94.506   4.4264 7.394058 6.252878 
1 1 1    2  -14   20 o  123.831   3.1107  201.232   10.060  209.040   14.540  194.063   13.933  125.889   4.4226  121.302   4.3982 4.587105 6.237245 
1 1 1    2  -14   21 o  129.802   3.1065  221.302   10.530  231.910   15.243  211.617   14.565  132.483   4.4058  126.554   4.4068 5.929298 6.231465 
1 1 1    2  -14   22 o   98.070   3.0381  126.484   7.7810  124.154   11.024  128.797   10.984   96.799   4.3609   98.624   4.2647 -1.824615 6.099592 
1 1 1    2  -14   23 f   97.544   3.0099  125.345   7.6674  132.329   11.137  119.051   10.572   99.780   4.2739   94.640   4.2775 5.139832 6.046743 
1 1 1    2  -14   24 o   37.169   4.1163   18.607   3.9286   19.233   5.5133   17.962   5.5994   37.242   5.8625   35.844   6.2066 1.398479 8.537574 
1 1 1    2  -14   25 o   61.050   3.1010   49.441   4.9278   53.195   7.2053   46.142   6.7545   62.834   4.4191   58.484   4.4560 4.349430 6.275688 
1 1 1    2  -14   26 o   51.332   3.2813   35.179   4.3757   33.934   5.9557   36.639   6.4503   49.878   4.6248   51.744   4.8292 -1.866165 6.686554 
1 1 1    2  -14   27 o   65.151   4.4090   57.859   7.4573   0.0000   0.0000   57.859   7.4573  ?   ?    65.151   4.4090 0.000000 4.408958 
1 1 1    2  -14   28 o   40.774   3.3912   22.440   3.5783   21.114   4.6786   24.308   5.5543   38.974   4.6909   41.557   5.2340 -2.583450 7.028448 
1 1 1    2  -14   29 o   18.706   5.1185   5.0728   2.5730   3.6493   3.3735   7.0526   3.9785   16.736   6.0341   21.688   6.5065 -4.952036 8.873814 
1 1 1    2  -13    0 o  218.483   3.6261  624.506   20.690  668.890   30.647  587.340   28.045  225.885   5.1952  211.687   5.0730 14.19763 7.261247 
1 1 1    2  -13    1 o  125.373   3.1614  205.533   10.351  228.155   14.924  184.565   14.368  132.012   4.3289  118.711   4.6347 13.30112 6.341880 
1 1 1    2  -13    2 o  184.135   4.7893  444.111   23.030   0.0000   0.0000  444.111   23.030  ?   ?   184.135   4.7893 0.000000 4.789272 
1 1 1    2  -13    3 o  138.613   3.0639  251.203   11.091  253.983   15.236  248.068   16.177  139.301   4.1880  137.644   4.5004 1.657059 6.147579 
1 1 1    2  -13    4 o   22.616   6.9887   6.6996   4.5450   8.7568   5.7989   3.4233   7.3181   25.766   7.8829   21.843   8.6458 3.922930 11.69998 
1 1 1    2  -13    5 o   88.160   3.1499  101.630   7.2522  119.497   10.386   84.628   10.131   95.546   4.1622   80.225   4.8586 15.32112 6.397661 
1 1 1    2  -13    6 o  161.185   3.1286  339.742   13.170  346.399   18.574  333.012   18.676  162.644   4.3730  159.458   4.4847 3.185684 6.263806 
1 1 1    2  -13    7 o   92.734   3.0419  112.457   7.3669  117.443   10.191  106.998   10.662   94.710   4.1201   90.375   4.5175 4.334229 6.114163 
1 1 1    2  -13    8 o  145.125   3.0628  275.456   11.608  278.408   16.171  272.318   16.673  145.791   4.2472  144.169   4.4285 1.622879 6.136018 
1 1 1    2  -13    9 o  103.163   4.3423  139.466   11.699   0.0000   0.0000  139.466   11.699  ?   ?   103.163   4.3423 0.000000 4.342288 
1 1 1    2  -13   10 o  152.161   3.1023  302.935   12.328  291.924   16.728  316.021   18.237  149.233   4.2923  155.241   4.4985 -6.007706 6.217729 
1 1 1    2  -13   11 o  154.937   3.0986  314.147   12.538  312.236   17.322  316.250   18.170  154.307   4.2986  155.268   4.4811 -0.9603119 6.209484 
1 1 1    2  -13   12 o  206.580   3.4534  558.885   18.631  521.709   24.628  608.630   28.488  199.333   4.7310  215.211   5.0688 -15.87802 6.933581 
1 1 1    2  -13   13 f   98.521   2.9180  127.024   7.5078  120.909   10.309  133.932   10.956   96.015   4.1113  101.049   4.1516 -5.034088 5.842820 
1 1 1    2  -13   14 o  127.548   2.9605  212.951   9.8612  216.713   13.979  209.224   13.913  128.516   4.1651  126.268   4.2192 2.248291 5.928711 
1 1 1    2  -13   15 o  138.727   3.0089  251.972   10.901  264.780   15.863  240.512   15.005  142.014   4.2772  135.355   4.2448 6.658737 6.026053 
1 1 1    2  -13   16 o  123.077   2.9659  198.342   9.5330  200.251   13.454  196.417   13.510  123.502   4.1715  122.305   4.2296 1.197266 5.940610 
1 1 1    2  -13   17 o  139.161   3.0303  253.639   11.013  267.695   16.110  241.308   15.089  142.742   4.3217  135.536   4.2631 7.206390 6.070482 
1 1 1    2  -13   18 o  108.806   2.9540  155.060   8.3938  148.587   11.865  161.546   11.876  106.333   4.2728  110.901   4.1006 -4.567940 5.922154 
1 1 1    2  -13   19 o   81.418   3.0312   86.872   6.4451   89.529   9.3034   84.420   8.9371   82.386   4.3394   80.003   4.2932 2.382851 6.104296 
1 1 1    2  -13   20 o  114.136   2.9882  170.783   8.9070  163.852   12.437  178.081   12.762  111.565   4.2687  116.323   4.2011 -4.758049 5.989215 
1 1 1    2  -13   21 o   60.562   3.2531   48.291   5.1263   47.808   7.2711   48.768   7.2285   59.994   4.6778   60.613   4.6008 -0.6189804 6.561209 
1 1 1    2  -13   22 o  109.174   2.9960  156.503   8.5420  155.987   12.259  156.991   11.909  108.668   4.3196  109.057   4.1816 -0.3885651 6.012043 
1 1 1    2  -13   23 o   23.800   5.6198   7.8782   3.4370   10.575   4.8774   5.2178   4.8440   27.423   6.8349   20.630   7.2525 6.792545 9.965638 
1 1 1    2  -13   24 o   27.758   4.9551   10.597   3.4603   6.3955   4.6209   15.959   5.2209   21.812   7.0863   33.859   6.1301 -12.04739 9.369837 
1 1 1    2  -13   25 o   89.290   2.9032  105.162   6.7697  100.408   9.4982  110.071   9.6512   86.776   4.1913   90.911   4.0651 -4.135742 5.838801 
1 1 1    2  -13   26 o   57.949   3.0779   44.587   4.6413   47.106   6.6127   42.141   6.5160   59.105   4.3139   55.806   4.5096 3.299881 6.240651 
1 1 1    2  -13   27 o   84.465   4.1623   96.093   9.1814   0.0000   0.0000   96.093   9.1814  ?   ?    84.465   4.1623 0.000000 4.162329 
1 1 1    2  -13   28 o   67.480   4.3359   62.086   7.6004   0.0000   0.0000   62.086   7.6004  ?   ?    67.480   4.3359 0.000000 4.335852 
1 1 1    2  -13   29 o   23.796   4.9439   8.0996   2.9720   6.5273   3.9240   10.215   4.5515   21.073   6.4907   26.061   6.6620 -4.988079 9.301154 
1 1 1    2  -12    0 o  205.628   3.4838  552.752   18.708  537.842   25.499  570.135   27.532  202.730   4.8163  208.704   5.0514 -5.974518 6.979462 
1 1 1    2  -12    1 o  236.349   5.3583  731.309   33.073   0.0000   0.0000  731.309   33.073  ?   ?   236.349   5.3583 0.000000 5.358264 
1 1 1    2  -12    2 o  138.093   3.0836  249.213   11.120  245.595   15.042  253.574   16.515  137.037   4.2031  139.227   4.5421 -2.190262 6.188382 
1 1 1    2  -12    3 o  128.049   3.0631  214.278   10.243  212.829   14.178  215.860   14.815  127.566   4.2557  128.464   4.4160 -0.8972397 6.132876 
1 1 1    2  -12    4 o  229.283   3.6251  687.263   21.706  708.190   31.113  667.421   30.297  232.611   5.1218  225.814   5.1375 6.796280 7.254438 
1 1 1    2  -12    5 o  349.442   4.7550  1597.86   43.393  1611.33   61.611  1584.61   61.125  350.538   6.7302  347.618   6.7332 2.919769 9.520048 
1 1 1    2  -12    6 o  278.400   4.0408  1013.72   29.379  1018.03   41.431  1009.37   41.665  278.765   5.6911  277.568   5.7479 1.197144 8.088666 
1 1 1    2  -12    7 o  142.872   3.0127  266.804   11.241  263.425   15.502  270.551   16.324  141.898   4.1832  143.794   4.3470 -1.895355 6.032917 
1 1 1    2  -12    8 o  278.674   4.0523  1016.10   29.491  995.617   40.579  1039.03   42.935  275.591   5.6382  281.495   5.8405 -5.904510 8.117886 
1 1 1    2  -12   10 o  235.186   3.6626  723.775   22.495  708.753   30.940  740.621   32.765  232.504   5.0956  237.638   5.2796 -5.134048 7.337528 
1 1 1    2  -12   11 o  189.667   3.2812  470.643   16.253  463.362   22.576  478.477   23.417  188.018   4.5977  191.045   4.6935 -3.026672 6.570247 
1 1 1    2  -12   12 o   51.133   3.3822   34.369   4.4910   36.403   6.2753   32.234   6.4298   52.484   4.6257   49.300   5.0662 3.184158 6.860322 
1 1 1    2  -12   13 o  157.073   3.0562  322.850   12.536  322.911   17.626  322.789   17.834  156.922   4.3011  156.884   4.3530 0.3778076E-01 6.119444 
1 1 1    2  -12   14 o  149.613   3.0168  292.944   11.787  292.555   16.664  293.333   16.675  149.344   4.2727  149.544   4.2699 -0.1989746 6.040489 
1 1 1    2  -12   15 o   27.102   5.0379   9.9615   3.4345   15.140   5.1005   5.6659   4.6454   33.383   6.0744   21.293   7.1139 12.08944 9.354391 
1 1 1    2  -12   16 o   89.650   2.8404  105.190   6.6499  100.437   9.3660  110.022   9.4434   87.491   4.0992   91.587   3.9482 -4.095367 5.691358 
1 1 1    2  -12   17 o   89.099   2.8676  103.920   6.6724  110.299   9.7610   98.324   9.1417   91.676   4.0771   86.560   4.0440 5.115929 5.742539 
1 1 1    2  -12   18 o   59.325   3.1878   46.239   4.9208   42.619   6.9393   49.901   6.9789   56.733   4.7267   61.476   4.3755 -4.742611 6.441003 
1 1 1    2  -12   19 o  113.502   2.8995  168.710   8.5946  165.526   12.100  171.951   12.210  112.259   4.1275  114.423   4.0859 -2.164459 5.807824 
1 1 1    2  -12   20 o   50.243   3.3446   33.253   4.3635   26.816   5.8279   41.465   6.5826   44.813   5.0690   55.944   4.5448 -11.13105 6.808091 
1 1 1    2  -12   21 o  173.605   3.2149  395.367   14.575  386.677   20.333  404.552   20.905  171.292   4.5454  175.198   4.5690 -3.906052 6.444843 
1 1 1    2  -12   22 o   31.528   4.2861   13.339   3.4376   10.061   4.6860   17.159   5.0582   26.920   6.6938   35.537   5.6386 -8.616549 8.752151 
1 1 1    2  -12   23 o   56.494   3.1817   42.083   4.6750   45.906   6.9488   38.921   6.3188   58.720   4.5673   54.052   4.5178 4.667812 6.424225 
1 1 1    2  -12   24 o   44.078   3.3934   25.771   3.8761   22.253   5.2673   29.926   5.7244   40.531   5.0885   47.198   4.7070 -6.666931 6.931680 
1 1 1    2  -12   25 o   26.300   4.8745   9.5358   3.2246   7.6761   4.3689   11.761   4.7793   23.388   6.7671   28.837   6.5016 -5.448519 9.384257 
1 1 1    2  -12   26 o   32.396   3.9935   14.183   3.3070   14.700   4.6903   13.673   4.6635   32.440   5.7466   31.195   5.9414 1.245737 8.265866 
1 1 1    2  -12   27 o   70.871   2.9076   66.485   5.3814   60.928   7.3564   72.883   7.8929   67.225   4.2115   73.594   4.1234 -6.368492 5.893966 
1 1 1    2  -12   28 o   55.968   2.9944   41.732   4.3608   42.919   6.1238   40.510   6.2113   56.228   4.2007   54.519   4.4000 1.709461 6.083223 
1 1 1    2  -12   29 o   89.653   4.0441  108.885   9.4684   0.0000   0.0000  108.885   9.4684  ?   ?    89.653   4.0441 0.000000 4.044051 
1 1 1    2  -12   30 o   27.052   6.1025   10.880   4.2086   10.880   4.2086   0.0000   0.0000   27.052   6.1025  ?   ?  0.000000 6.102483 
1 1 1    2  -11    0 o  165.008   3.3249  355.799   14.328  353.099   19.692  358.837   20.885  164.324   4.5888  165.641   4.8281 -1.317062 6.660843 
1 1 1    2  -11    1 o  198.406   3.4545  514.422   17.899  510.079   24.663  519.257   26.018  197.495   4.7818  199.249   5.0002 -1.754730 6.918663 
1 1 1    2  -11    2 o  386.979   5.1611  1958.84   52.158  2057.41   77.366  1876.71   70.620  396.216   7.4769  378.477   7.1449 17.73895 10.34182 
1 1 1    2  -11    3 o   90.885   3.2569  107.933   7.7303  112.192   10.895  103.616   10.970   92.632   4.5039   88.888   4.7427 3.743385 6.540535 
1 1 1    2  -11    4 o  163.479   3.1168  349.198   13.306  371.879   19.394  329.023   18.291  168.650   4.4033  158.635   4.4151 10.01559 6.235578 
1 1 1    2  -11    5 o  283.531   4.0696  1050.90   30.133  1066.46   43.031  1035.93   42.210  285.458   5.7723  281.346   5.7448 4.112213 8.143839 
1 1 1    2  -11    6 o  277.141   4.0033  1004.08   28.975  1014.63   41.171  993.724   40.784  278.433   5.6621  275.549   5.6676 2.884644 8.011324 
1 1 1    2  -11    7 o  178.224   3.1732  415.084   14.769  424.199   20.881  405.958   20.893  180.104   4.4396  176.183   4.5409 3.921127 6.350558 
1 1 1    2  -11    8 o  346.573   4.7215  1571.36   42.734  1555.67   59.573  1588.00   61.335  344.523   6.6212  348.060   6.7477 -3.536957 9.453668 
1 1 1    2  -11    9 o   12.228   5.4439  -1.3972   3.5057  -0.3369   4.6340  -2.8162   5.3607   15.182   6.5154   14.682   6.6183 0.4998474 9.287189 
1 1 1    2  -11   10 o  273.693   5.6442  981.704   40.342   0.0000   0.0000  981.704   40.342  ?   ?   273.693   5.6442 0.000000 5.644185 
1 1 1    2  -11   11 o   79.589   2.9136   82.807   6.0560   85.934   8.6391   79.786   8.4917   80.928   4.1010   77.964   4.1860 2.964371 5.860099 
1 1 1    2  -11   12 o  155.644   3.0073  316.780   12.224  310.686   17.055  323.217   17.529  154.030   4.2399  157.102   4.2724 -3.071930 6.019177 
1 1 1    2  -11   13 o  150.679   2.9716  296.959   11.693  299.193   16.693  294.808   16.385  151.114   4.2300  150.009   4.1824 1.105713 5.948606 
1 1 1    2  -11   14 o   54.440   3.2064   38.920   4.5385   38.870   6.3912   38.972   6.4459   54.248   4.5534   54.316   4.5872 -0.6711578E-01 6.463440 
1 1 1    2  -11   15 o  118.441   4.0709  183.908   12.592  183.908   12.592   0.0000   0.0000  118.441   4.0709  ?   ?  0.000000 4.070947 
1 1 1    2  -11   16 o  175.162   4.4860  402.728   20.521  402.728   20.521   0.0000   0.0000  175.162   4.4860  ?   ?  0.000000 4.485968 
1 1 1    2  -11   17 o  122.818   2.8545  197.422   9.1556  194.624   12.839  200.316   13.059  121.804   4.0363  123.572   4.0468 -1.767113 5.715593 
1 1 1    2  -11   18 o  110.717   2.8403  160.453   8.2125  156.260   11.558  164.729   11.672  109.123   4.0557  112.050   3.9886 -2.927017 5.688371 
1 1 1    2  -11   19 o   62.099   2.9921   50.500   4.8524   54.674   7.0576   46.757   6.6824   64.388   4.2205   59.506   4.3298 4.881950 6.046493 
1 1 1    2  -11   20 o  100.435   2.8636  132.095   7.5109  128.232   10.508  136.132   10.740   98.810   4.0722  101.813   4.0392 -3.003052 5.735660 
1 1 1    2  -11   21 o   11.578   4.9984  -0.2984   2.7589  -3.0481   3.7520   2.9383   4.0708   11.497   5.3147   17.376   6.5624 -5.879616 8.444570 
1 1 1    2  -11   22 o   64.471   3.0131   54.503   5.0731   55.136   7.2731   53.903   7.0798   64.558   4.3392   63.842   4.2711 0.7162781 6.088547 
1 1 1    2  -11   23 o  101.729   2.8623  135.754   7.6042  142.403   11.068  129.809   10.465  103.945   4.0773   99.251   4.0375 4.693794 5.738107 
1 1 1    2  -11   24 o  104.437   2.8477  143.267   7.7669  136.455   10.860  150.399   11.112  101.604   4.0928  106.702   3.9879 -5.097748 5.714406 
1 1 1    2  -11   25 o   17.055   5.3878   3.8640   2.6851   4.5973   3.7918   3.1265   3.8029   18.967   6.4267   17.083   6.3647 1.883419 9.044972 
1 1 1    2  -11   26 o   77.856   2.8516   79.893   5.7980   86.174   8.4923   74.408   7.9352   80.381   4.0587   74.668   4.0849 5.713020 5.758436 
1 1 1    2  -11   27 o   66.201   2.9371   57.937   5.0778   46.988   6.9136   70.762   7.4822   58.966   4.5241   72.699   3.9559 -13.73312 6.009665 
1 1 1    2  -11   28 o   60.616   2.9601   48.730   4.6859   52.813   6.8455   45.130   6.4278   62.481   4.2200   57.702   4.2964 4.779770 6.022274 
1 1 1    2  -11   29 o   62.690   2.9734   52.283   4.8680   49.047   6.7630   55.762   7.0125   59.954   4.3490   64.025   4.2177 -4.070057 6.058228 
1 1 1    2  -11   30 o   49.200   4.7127   33.655   5.9811   0.0000   0.0000   33.655   5.9811  ?   ?    49.200   4.7127 0.000000 4.712708 
1 1 1    2  -10    0 o   58.252   3.6003   44.511   5.4502   42.342   7.2454   47.338   8.2717   56.691   4.9434   59.926   5.3416 -3.234665 7.277992 
1 1 1    2  -10    1 o   66.675   4.8705   58.434   8.4220   0.0000   0.0000   58.434   8.4220  ?   ?    66.675   4.8705 0.000000 4.870512 
1 1 1    2  -10    2 o  358.734   4.8112  1682.52   45.074  1719.13   65.020  1648.64   62.540  362.378   6.8705  354.887   6.7480 7.491211 9.630124 
1 1 1    2  -10    3 o   97.198   2.8364  123.416   7.1997  130.177   10.112  116.463   10.254   99.806   3.8794   94.397   4.1595 5.409370 5.687805 
1 1 1    2  -10    4 o  192.975   3.1946  486.530   16.099  510.571   23.495  465.249   22.105  197.627   4.5523  188.655   4.4867 8.972244 6.391675 
1 1 1    2  -10    5 o  209.404   3.3340  572.938   18.232  576.752   25.786  569.125   25.782  210.035   4.7012  208.640   4.7319 1.395157 6.670204 
1 1 1    2  -10    6 o   55.616   3.1264   40.540   4.5224   40.038   6.1766   41.120   6.6397   55.175   4.3211   55.895   4.5891 -0.7202072 6.303357 
1 1 1    2  -10    7 o  219.777   3.4301  631.159   19.687  615.161   27.039  649.207   28.720  216.901   4.7735  222.811   4.9358 -5.910645 6.866426 
1 1 1    2  -10    8 o  253.953   3.7535  842.893   24.894  837.204   34.810  848.848   35.614  252.981   5.2690  254.726   5.3536 -1.745712 7.511532 
1 1 1    2  -10    9 o  196.698   3.2497  505.588   16.693  514.933   23.871  496.643   23.354  198.430   4.6064  194.876   4.5889 3.554733 6.502033 
1 1 1    2  -10   10 o   76.124   4.0797   75.989   8.0810   75.989   8.0810   0.0000   0.0000   76.124   4.0797  ?   ?  0.000000 4.079708 
1 1 1    2  -10   11 o  189.877   3.2043  471.261   15.889  471.998   22.464  470.523   22.478  189.928   4.5291  189.630   4.5389 0.2977905 6.412024 
1 1 1    2  -10   12 o  163.289   3.0416  348.558   12.970  379.444   19.403  323.608   17.439  170.267   4.3637  157.251   4.2466 13.01593 6.088959 
1 1 1    2  -10   14 o   51.683   3.1183   35.067   4.1891   33.096   5.9166   37.048   5.9319   50.043   4.5781   53.001   4.3233 -2.958229 6.296799 
1 1 1    2  -10   15 o   92.862   2.7440  112.782   6.6544  113.975   9.5263  111.645   9.2993   93.274   3.9109   92.320   3.8571 0.9540405 5.492915 
1 1 1    2  -10   16 o  154.206   2.9851  311.165   12.021  325.811   17.532  298.167   16.516  157.621   4.2590  150.796   4.1938 6.825302 5.977259 
1 1 1    2  -10   17 o   49.559   3.1608   32.283   4.0695   34.565   5.8601   30.159   5.6555   51.130   4.4326   47.711   4.5958 3.419056 6.385082 
1 1 1    2  -10   18 o  163.645   3.0454  350.595   13.015  345.931   18.277  355.394   18.538  162.339   4.3110  164.544   4.3141 -2.204727 6.098867 
1 1 1    2  -10   19 o  118.401   2.8114  183.491   8.6929  191.640   12.651  176.202   11.965  120.852   4.0083  115.890   3.9535 4.962074 5.630001 
1 1 1    2  -10   20 o  125.466   2.8533  206.093   9.3490  221.245   13.827  193.333   12.689  129.817   4.0785  121.364   4.0035 8.452866 5.715126 
1 1 1    2  -10   21 o   76.342   2.8436   76.325   5.6692   72.184   8.0913   80.319   7.9455   73.995   4.2045   78.213   3.8900 -4.217873 5.728007 
1 1 1    2  -10   22 o   91.631   4.1386  110.437   9.9035  110.437   9.9035   0.0000   0.0000   91.631   4.1386  ?   ?  0.000000 4.138585 
1 1 1    2  -10   23 o  151.647   3.0509  301.696   12.083  297.864   17.138  305.482   17.037  150.314   4.3659  152.250   4.2849 -1.936615 6.117310 
1 1 1    2  -10   24 o   50.660   3.1072   33.840   4.0910   30.526   5.7671   37.196   5.8042   47.803   4.6797   52.910   4.2361 -5.106533 6.312212 
1 1 1    2  -10   25 o   25.119   4.8411   8.6725   3.0606   5.0579   4.4518   11.912   4.2145   20.111   6.9592   29.332   5.7073 -9.220545 9.000231 
1 1 1    2  -10   26 o   29.999   3.9847   12.147   3.0445   13.708   4.2943   10.568   4.3170   31.511   5.4134   27.393   6.1814 4.118088 8.216753 
1 1 1    2  -10   27 o   20.990   5.0371   6.1698   2.7259   8.3140   3.8322   3.9738   3.8782   24.202   6.0730   18.093   6.4756 6.109726 8.877754 
1 1 1    2  -10   28 o   89.656   2.8397  106.350   6.6489  101.937   9.3207  110.923   9.4874   87.162   4.0947   90.983   3.9929 -3.820923 5.719302 
1 1 1    2  -10   29 o   31.242   3.9451   13.328   3.1470   10.789   4.1623   16.715   4.8084   27.314   5.9992   34.383   5.5437 -7.068283 8.168375 
1 1 1    2  -10   30 o   45.958   3.3053   28.426   3.9405   28.643   5.3797   28.174   5.7882   45.520   4.5880   44.901   5.0222 0.6184502 6.802387 
1 1 1    2   -9    0 f   94.439   3.0154  116.510   7.4367  120.915   10.168  111.444   10.905   96.189   4.0478   92.336   4.5222 3.853539 6.069196 
1 1 1    2   -9    1 o  133.827   2.9394  233.961   10.273  235.834   14.295  231.960   14.773  134.335   4.0749  133.222   4.2462 1.112854 5.885117 
1 1 1    2   -9    2 o  188.249   3.1761  462.968   15.614  457.852   21.735  468.424   22.446  187.160   4.4468  189.304   4.5403 -2.144470 6.355166 
1 1 1    2   -9    3 o  141.449   2.8128  261.360   10.390  270.650   14.870  252.497   14.524  143.913   3.9567  139.002   4.0010 4.911011 5.627022 
1 1 1    2   -9    4 o   26.447   5.1410   9.4600   3.4229   12.588   4.7374   6.0429   4.9512   30.474   6.1645   22.101   7.3427 8.372950 9.587301 
1 1 1    2   -9   19 o   72.315   2.7684   68.436   5.2281   73.671   7.5938   63.718   7.2087   74.848   3.8984   69.583   3.9835 5.265320 5.573670 
1 1 1    2   -9   20 o  165.917   3.0568  360.494   13.245  371.482   19.235  350.586   18.265  168.172   4.3797  163.395   4.2805 4.776688 6.124075 
1 1 1    2   -9   21 o   49.164   3.1217   31.791   3.9873   37.028   5.8554   27.264   5.4447   52.920   4.2733   45.293   4.6701 7.626385 6.330179 
1 1 1    2   -9   22 o   70.090   2.8624   64.354   5.2394   67.630   7.5927   61.375   7.2392   71.620   4.0763   68.216   4.0824 3.404182 5.769049 
1 1 1    2   -9   23 o   84.763   2.7807   94.145   6.1553   92.181   8.6895   96.123   8.7205   83.721   3.9743   85.503   3.9054 -1.781868 5.571993 
1 1 1    2   -9   24 o  125.105   2.8793  205.319   9.4071  208.858   13.663  202.130   12.971  125.862   4.1569  123.860   4.0100 2.002640 5.775794 
1 1 1    2   -9   25 o   59.948   2.9343   47.229   4.5938   45.246   6.4957   49.212   6.4975   58.311   4.2958   60.872   4.1113 -2.561264 5.946217 
1 1 1    2   -9   26 o   21.637   5.1675   6.5142   2.8798   5.5038   4.2127   7.4005   3.9456   20.456   6.7720   22.996   6.3573 -2.540838 9.288459 
1 1 1    2   -9   27 f   60.788   2.9094   48.740   4.6187   55.432   6.9110   43.338   6.2088   64.374   4.1327   56.863   4.2110 7.511211 5.900123 
1 1 1    2   -9   28 o   32.336   3.7445   14.119   3.1036   17.780   4.4871   10.761   4.2973   35.949   4.9077   27.434   6.1500 8.515097 7.868182 
1 1 1    2   -9   29 o   9.8628   4.4369  -1.0234   2.3953  -1.8691   3.1889   0.0715   3.6285   10.920   4.9935   13.339   5.7455 -2.419261 7.612229 
1 1 1    2   -9   30 o   40.385   5.0082   22.761   5.1687   0.0000   0.0000   22.761   5.1687  ?   ?    40.385   5.0082 0.000000 5.008226 
1 1 1    2   -9   31 f   33.050   4.0145   15.076   3.3938   12.773   4.7422   17.493   4.8592   29.235   6.3896   34.860   5.5215 -5.624681 8.444754 
1 1 1    2   -8    0 o  107.521   3.7096  151.088   10.416  146.625   14.265  156.184   15.245  105.878   5.1592  109.268   5.3424 -3.389923 7.426896 
1 1 1    2   -8    4 o  218.478   3.3087  623.677   18.878  643.757   27.363  605.438   26.078  221.894   4.7219  215.193   4.6404 6.700455 6.620436 
1 1 1    2   -8    5 o  123.572   2.5852  199.462   8.3429  197.454   11.657  201.569   11.945  122.927   3.6312  124.200   3.6828 -1.272987 5.171939 
1 1 1    2   -8    6 o  146.197   2.7498  279.193   10.499  282.854   14.941  275.622   14.755  147.124   3.8888  145.231   3.8903 1.893127 5.500634 
1 1 1    2   -8    7 o  245.233   3.5873  785.769   22.974  788.213   32.624  783.365   32.359  245.536   5.0877  244.781   5.0620 0.7546692 7.176976 
1 1 1    2   -8    8 o  210.783   3.2631  580.448   17.962  555.715   24.431  609.549   26.500  206.192   4.5371  215.941   4.6991 -9.748352 6.531984 
1 1 1    2   -8    9 o  420.126   5.4439  2308.34   59.729  2283.65   83.314  2334.46   85.676  417.558   7.6402  422.155   7.7713 -4.597015 10.89795 
1 1 1    2   -8   10 o  160.763   2.9140  337.634   12.234  322.576   16.728  354.952   17.939  157.101   4.0772  164.793   4.1684 -7.691895 5.830874 
1 1 1    2   -8   11 o  130.707   3.9679  223.305   13.544  223.305   13.544   0.0000   0.0000  130.707   3.9679  ?   ?  0.000000 3.967923 
1 1 1    2   -8   12 o  242.805   3.6290  770.565   23.011  741.151   31.346  804.942   33.887  238.016   5.0429  248.030   5.2316 -10.01353 7.266438 
1 1 1    2   -8   13 o  107.749   2.6866  151.702   7.5598  155.064   10.765  148.430   10.619  108.900   3.7851  106.544   3.8165 2.356033 5.375189 
1 1 1    2   -8   14 o  235.909   3.5652  727.832   21.965  756.464   32.185  702.872   30.050  240.304   5.1287  231.658   4.9672 8.645355 7.139729 
1 1 1    2   -8   15 o   90.804   2.6310  107.781   6.2391  111.664   8.9750  104.149   8.6793   92.376   3.7203   89.213   3.7253 3.163040 5.264850 
1 1 1    2   -8   16 o  164.400   3.0019  353.529   12.888  349.302   18.127  357.851   18.328  163.272   4.2513  165.258   4.2469 -1.986435 6.009099 
1 1 1    2   -8   20 o  258.148   3.8369  873.967   25.867  887.980   37.291  860.973   35.911  259.614   5.5003  255.686   5.3780 3.928391 7.692593 
1 1 1    2   -8   21 o   94.141   2.7101  115.997   6.6628  119.822   9.6444  112.504   9.2156   95.565   3.8644   92.607   3.8105 2.957985 5.427114 
1 1 1    2   -8   22 o  113.237   2.7691  167.903   8.1887  172.981   11.993  163.468   11.208  114.762   4.0016  111.587   3.8460 3.175476 5.550247 
1 1 1    2   -8   23 o   78.321   2.7730   80.361   5.6718   77.939   8.0192   82.786   8.0231   76.892   4.0074   79.370   3.8707 -2.478355 5.571468 
1 1 1    2   -8   24 o   59.170   2.9460   45.921   4.5523   54.120   6.8316   39.373   6.1052   63.971   4.1110   54.482   4.3265 9.488930 5.968175 
1 1 1    2   -8   25 o   38.998   3.4096   20.163   3.4376   22.245   5.0040   18.303   4.7306   40.691   4.8014   36.798   5.0562 3.892975 6.972723 
1 1 1    2   -8   26 o   16.381   5.3120   3.4981   2.5972   6.5018   3.7511   0.7320   3.5996   21.676   6.2700   14.144   5.8876 7.531832 8.600970 
1 1 1    2   -8   27 o   43.893   3.2446   25.587   3.6929   24.656   5.2049   26.532   5.2404   42.675   4.7510   44.336   4.5926 -1.661057 6.607833 
1 1 1    2   -8   28 o   59.051   2.9873   46.222   4.5918   48.615   6.6305   44.017   6.3652   60.112   4.2511   57.167   4.2949 2.944332 6.043038 
1 1 1    2   -8   29 o  117.605   4.1407  186.130   12.717   0.0000   0.0000  186.130   12.717  ?   ?   117.605   4.1407 0.000000 4.140668 
1 1 1    2   -8   30 o   49.361   3.2465   32.659   4.1616   42.573   6.0817   23.929   5.7069   55.923   4.1949   41.249   5.4298 14.67404 6.861475 
1 1 1    2   -8   31 o   40.183   5.2912   22.920   5.4175   0.0000   0.0000   22.920   5.4175  ?   ?    40.183   5.2912 0.000000 5.291181 
1 1 1    2   -7    0 o  417.259   5.3779  2279.75   58.602  2280.67   82.778  2278.83   82.973  416.763   7.6056  416.588   7.6267 0.1748047 10.77087 
1 1 1    2   -7    1 o   71.626   2.3567   67.026   4.4083   66.027   6.1697   68.068   6.3010   71.071   3.3241   72.161   3.3436 -1.089409 4.714822 
1 1 1    2   -7    2 o   56.754   2.3992   42.083   3.5560   39.438   4.8681   45.109   5.2070   54.820   3.4174   58.643   3.4148 -3.823334 4.831030 
1 1 1    2   -7    3 o   54.712   2.4315   39.108   3.4741   36.944   4.8251   41.438   5.0062   53.045   3.5028   56.199   3.4274 -3.153183 4.900693 
1 1 1    2   -7    4 o   80.006   2.3687   83.621   4.9492   81.032   6.8597   86.432   7.1476   78.739   3.3360   81.320   3.3657 -2.580681 4.738816 
1 1 1    2   -7    5 o  103.679   2.4188  140.421   6.5491  135.413   9.0626  145.895   9.4746  101.791   3.4092  105.657   3.4338 -3.865646 4.838731 
1 1 1    2   -7    6 o   53.882   2.5436   37.926   3.5792   36.812   5.0063   39.090   5.1192   52.949   3.6426   54.573   3.6124 -1.623901 5.130144 
1 1 1    2   -7    7 o   76.380   3.4003   76.224   6.7826   76.224   6.7826   0.0000   0.0000   76.380   3.4003  ?   ?  0.000000 3.400344 
1 1 1    2   -7    8 o  124.574   2.5795  202.703   8.3918  193.109   11.515  213.568   12.255  121.571   3.6270  127.848   3.6704 -6.276833 5.160156 
1 1 1    2   -7    9 o  184.450   3.0224  444.440   14.559  435.022   20.236  454.545   20.962  182.446   4.2472  186.493   4.3040 -4.046890 6.046744 
1 1 1    2   -7   10 o  215.146   3.3120  604.749   18.609  612.514   26.603  597.309   26.041  216.461   4.7060  213.759   4.6648 2.701538 6.626198 
1 1 1    2   -7   11 o  277.437   5.5562  1006.80   40.257  1006.80   40.257   0.0000   0.0000  277.437   5.5562  ?   ?  0.000000 5.556187 
1 1 1    2   -7   12 o  415.211   5.4039  2255.37   58.597  2274.44   83.686  2237.03   82.075  416.563   7.6927  413.140   7.6071 3.423248 10.81873 
1 1 1    2   -7   13 o  170.272   4.2268  379.099   18.795   0.0000   0.0000  379.099   18.795  ?   ?   170.272   4.2268 0.000000 4.226769 
1 1 1    2   -7   14 o  270.780   3.8777  958.878   27.421  957.129   38.728  960.637   38.829  270.325   5.4859  270.819   5.4902 -0.4943237 7.761277 
1 1 1    2   -7   15 o  184.437   3.1015  444.755   14.939  447.366   21.251  442.205   21.005  184.857   4.4019  183.791   4.3763 1.066528 6.207161 
1 1 1    2   -7   16 o  206.834   3.3055  559.655   17.855  566.788   25.531  552.828   24.979  207.949   4.7013  205.380   4.6572 2.569611 6.617583 
1 1 1    2   -7   17 o  133.383   2.7900  232.687   9.7186  234.611   13.881  230.836   13.612  133.822   3.9718  132.746   3.9265 1.075821 5.585006 
1 1 1    2   -7   20 o   50.611   2.9373   33.642   3.8656   30.316   5.3303   37.332   5.6142   47.866   4.3104   53.190   4.0727 -5.323547 5.930120 
1 1 1    2   -7   21 o  105.575   2.7109  145.873   7.4744  143.752   10.624  147.952   10.518  104.679   3.8862  106.210   3.7919 -1.530388 5.429673 
1 1 1    2   -7   22 o   61.232   2.8204   49.092   4.5101   53.979   6.5773   44.755   6.1962   64.003   3.9545   58.234   4.1005 5.768742 5.696681 
1 1 1    2   -7   23 o   95.303   2.7656  118.971   6.8833  117.103   9.7538  120.824   9.7152   94.398   3.9566   95.897   3.8793 -1.499641 5.541059 
1 1 1    2   -7   24 f   82.615   2.7741   89.457   5.9852   86.158   8.3291   92.979   8.6064   80.924   3.9412   84.069   3.9200 -3.145531 5.558763 
1 1 1    2   -7   25 o   76.214   2.7744   76.208   5.5221   76.600   7.7887   75.812   7.8303   76.129   3.9310   75.725   3.9734 0.4033279 5.589354 
1 1 1    2   -7   26 o   24.142   4.5537   7.9874   2.7657   3.3776   3.5750   14.859   4.3648   17.173   6.2087   32.970   5.2450 -15.79697 8.127620 
1 1 1    2   -7   27 o   72.780   2.8178   69.754   5.3556   70.746   7.5377   68.743   7.6109   72.889   3.9749   71.811   4.0751 1.077644 5.692692 
1 1 1    2   -7   28 o   45.550   4.8977   28.250   5.7345   0.0000   0.0000   28.250   5.7345  ?   ?    45.550   4.8977 0.000000 4.897678 
1 1 1    2   -7   29 o   35.856   3.6643   17.338   3.3831   14.390   4.6459   20.666   4.9361   31.877   5.7942   38.686   5.0030 -6.808811 7.655227 
1 1 1    2   -7   30 f   75.065   4.2355   76.533   8.2692   0.0000   0.0000   76.533   8.2692  ?   ?    75.065   4.2355 0.000000 4.235525 
1 1 1    2   -7   31 o   26.589   4.9775   10.072   3.3293   14.715   4.8825   6.0374   4.5515   31.684   6.1223   20.567   7.0407 11.11780 9.330279 
1 1 1    2   -7   32 o   37.547   8.3331   22.745   7.9578   22.745   7.9578   0.0000   0.0000   37.547   8.3331  ?   ?  0.000000 8.333121 
1 1 1    2   -6    0 o  484.535   6.1284  3078.38   77.547  3103.46  110.690  3054.20  108.674  485.469   8.7308  481.642   8.6398 3.826416 12.28306 
1 1 1    2   -6    1 o  310.549   4.1783  1261.70   33.886  1295.20   49.208  1231.48   46.732  314.329   5.9945  306.530   5.8378 7.798859 8.367455 
1 1 1    2   -6    2 o  209.005   3.1548  571.022   17.220  590.375   25.053  553.691   23.708  212.395   4.5167  205.701   4.4133 6.694229 6.314853 
1 1 1    2   -6    3 o   25.945   3.0581   8.9206   2.0322   8.9104   2.7917   8.9322   2.9640   25.751   4.3032   25.742   4.5767 0.8825302E-02 6.281965 
1 1 1    2   -6    4 o  115.039   2.4323  172.914   7.3074  165.118   10.064  181.608   10.628  112.380   3.4291  117.857   3.4529 -5.477135 4.866325 
1 1 1    2   -6    5 o  200.517   3.0974  525.516   16.220  534.857   23.291  516.721   22.601  202.190   4.4109  198.738   4.3546 3.452652 6.198299 
1 1 1    2   -6    6 o  348.171   4.6123  1585.83   41.938  1529.26   56.888  1653.18   62.067  341.615   6.3766  355.123   6.6925 -13.50784 9.243981 
1 1 1    2   -6    7 o  240.574   3.4988  756.363   21.982  745.689   30.669  767.640   31.523  238.771   4.9184  242.254   4.9826 -3.483521 7.001212 
1 1 1    2   -6    9 o  191.977   4.3426  481.676   21.772  481.676   21.772   0.0000   0.0000  191.977   4.3426  ?   ?  0.000000 4.342619 
1 1 1    2   -6   10 o  256.873   3.6902  862.151   24.755  852.180   34.601  872.607   35.432  255.302   5.1896  258.339   5.2518 -3.037582 7.383349 
1 1 1    2   -6   11 o  305.883   4.2047  1222.84   33.588  1229.71   47.825  1216.16   47.183  306.598   5.9730  304.908   5.9255 1.690155 8.413560 
1 1 1    2   -6   12 o  193.389   4.4281  488.895   22.364   0.0000   0.0000  488.895   22.364  ?   ?   193.389   4.4281 0.000000 4.428121 
1 1 1    2   -6   13 o  164.566   2.9241  353.834   12.567  356.969   17.967  350.831   17.584  165.244   4.1634  163.820   4.1100 1.424255 5.850364 
1 1 1    2   -6   14 o   73.274   2.6111   70.149   4.9965   80.694   7.4829   61.664   6.7121   78.566   3.6470   68.575   3.7624 9.991600 5.239858 
1 1 1    2   -6   15 o  398.515   5.2417  2080.40   54.552  2123.15   79.066  2041.56   75.363  401.903   7.5331  394.177   7.3210 7.725586 10.50452 
1 1 1    2   -6   16 o   67.490   2.6363   59.539   4.6465   61.935   6.6548   57.259   6.4906   68.698   3.7233   66.041   3.7791 2.657188 5.305106 
1 1 1    2   -6   17 o  162.579   2.9453  345.720   12.505  348.895   17.904  342.696   17.473  163.182   4.2014  161.735   4.1369 1.447693 5.896268 
1 1 1    2   -6   20 o  115.859   2.7037  175.635   8.1807  183.881   11.958  168.379   11.216  118.423   3.8665  113.330   3.7897 5.092453 5.414054 
1 1 1    2   -6   21 f  153.533   2.9522  308.606   11.837  306.910   16.833  310.265   16.649  152.903   4.2155  153.750   4.1464 -0.8468628 5.912919 
1 1 1    2   -6   22 o   92.977   2.7093  113.155   6.5785  122.608   9.6884  105.068   8.9609   96.665   3.8378   89.484   3.8345 7.180855 5.425155 
1 1 1    2   -6   23 o   13.078   4.9670   1.5916   2.3404   1.6115   3.1051   1.5656   3.5612   14.405   5.6540   15.093   6.0131 -0.6880474 8.253790 
1 1 1    2   -6   24 o  101.203   2.7747  134.214   7.3333  129.695   10.243  138.966   10.503   99.303   3.9499  102.798   3.9124 -3.494820 5.559570 
1 1 1    2   -6   25 o  104.391   2.8113  142.956   7.6641  144.689   10.872  141.244   10.806  104.781   3.9730  103.520   3.9971 1.260750 5.635764 
1 1 1    2   -6   26 o   90.467   3.9882  108.248   9.4225  108.248   9.4225   0.0000   0.0000   90.467   3.9882  ?   ?  0.000000 3.988240 
1 1 1    2   -6   27 o  100.011   2.8525  131.708   7.4502  133.797   10.627  129.689   10.448  100.373   4.0539   98.823   4.0484 1.550606 5.729255 
1 1 1    2   -6   28 o   41.873   3.2610   23.344   3.5379   19.925   4.6668   27.963   5.4250   38.233   4.7783   45.432   4.6374 -7.199291 6.658638 
1 1 1    2   -6   29 o   55.744   3.0861   41.337   4.4751   44.889   6.2370   37.568   6.4248   57.668   4.1695   52.479   4.7390 5.189041 6.312113 
1 1 1    2   -6   30 f   59.955   3.0309   47.932   4.7302   47.907   6.5486   47.960   6.8400   59.348   4.2534   59.269   4.4516 0.7920837E-01 6.156987 
1 1 1    2   -6   31 o   56.531   4.6813   44.236   6.8490   0.0000   0.0000   44.236   6.8490  ?   ?    56.531   4.6813 0.000000 4.681315 
1 1 1    2   -6   32 o   36.981   3.9509   18.861   3.7566   14.657   5.1517   23.634   5.4897   31.154   6.5403   40.636   5.2991 -9.481428 8.417622 
1 1 1    2   -5    0 o   90.137   2.2347  106.134   5.2605  104.972   7.3694  107.341   7.5115   89.624   3.1486   90.629   3.1737 -1.005035 4.470547 
1 1 1    2   -5    1 o   79.825   2.2032   83.237   4.5928   88.980   6.6367   77.959   6.3624   82.518   3.0797   77.237   3.1543 5.280869 4.408446 
1 1 1    2   -5    2 o  207.682   3.1186  563.662   16.914  564.886   23.900  562.434   23.941  207.824   4.4036  207.371   4.4209 0.4528961 6.239865 
1 1 1    2   -5    3 o   94.227   2.2667  115.990   5.5777  111.118   7.7401  121.253   8.0449   92.205   3.2144   96.319   3.1983 -4.113724 4.534434 
1 1 1    2   -5    4 o   80.700   2.2444   85.082   4.7300   97.192   7.0442   75.139   6.3831   86.231   3.1280   75.818   3.2238 10.41363 4.491936 
1 1 1    2   -5    6 o  176.043   2.8837  405.026   13.258  395.900   18.386  414.911   19.135  173.975   4.0467  178.098   4.1141 -4.122971 5.770748 
1 1 1    2   -5    8 o  289.636   3.9966  1096.60   30.230  1101.33   42.996  1091.97   42.510  290.098   5.6754  288.867   5.6351 1.230652 7.997766 
1 1 1    2   -5    9 o  230.097   3.4049  691.760   20.460  673.224   28.229  712.277   29.698  226.926   4.7633  233.409   4.8721 -6.482513 6.813695 
1 1 1    2   -5   10 o  422.215   5.4504  2330.98   60.097  2310.38   84.103  2352.46   85.906  420.059   7.6667  423.852   7.7609 -3.793365 10.90918 
1 1 1    2   -5   11 o  242.873   3.5614  770.707   22.589  766.794   31.780  774.703   32.112  242.181   5.0249  243.426   5.0514 -1.244263 7.125026 
1 1 1    2   -5   12 o  116.487   3.6670  177.310   11.155  177.310   11.155   0.0000   0.0000  116.487   3.6670  ?   ?  0.000000 3.666967 
1 1 1    2   -5   13 o  252.360   3.6790  832.280   24.246  835.939   34.532  828.722   34.052  252.805   5.2305  251.716   5.1801 1.089645 7.361441 
1 1 1    2   -5   14 o  320.947   4.3847  1347.01   36.751  1388.75   53.714  1310.28   50.393  325.623   6.3165  316.321   6.1003 9.301758 8.781282 
1 1 1    2   -5   16 o  209.975   3.3117  576.587   18.160  581.220   25.891  572.101   25.478  210.652   4.7064  208.999   4.6680 1.653656 6.628798 
1 1 1    2   -5   17 o  202.321   3.2556  535.526   17.201  546.809   24.866  525.172   23.820  204.236   4.6621  200.172   4.5567 4.064041 6.519150 
1 1 1    2   -5   19 o  118.749   3.7949  184.776   11.769  173.943   15.670  198.791   17.824  115.037   5.2160  122.926   5.5521 -7.889038 7.617908 
1 1 1    2   -5   20 o  171.021   3.0506  382.881   13.625  395.004   19.835  372.053   18.747  173.475   4.3783  168.383   4.2632 5.092407 6.111030 
1 1 1    2   -5   21 o  101.172   2.6786  133.938   7.0771  132.886   9.9826  135.001   10.035  100.666   3.7972  101.465   3.7870 -0.7989502 5.362835 
1 1 1    2   -5   22 o   39.926   3.2294   21.021   3.3384   21.475   4.7702   20.585   4.6738   40.153   4.6341   39.300   4.6437 0.8532982 6.560397 
1 1 1    2   -5   23 o  117.476   2.8095  180.745   8.6194  184.493   12.307  177.136   12.076  118.509   3.9764  116.121   3.9821 2.388115 5.627554 
1 1 1    2   -5   24 o   58.294   2.8772   44.537   4.3801   46.108   6.0933   42.857   6.3007   59.084   3.9721   56.901   4.2713 2.183186 5.832783 
1 1 1    2   -5   25 o   46.929   3.1759   29.053   3.8694   28.359   5.4041   29.782   5.5427   46.118   4.5462   47.271   4.5459 -1.153664 6.429118 
1 1 1    2   -5   26 f   74.546   2.8478   73.023   5.5441   73.560   7.7865   72.470   7.8957   74.483   4.0179   73.902   4.1073 0.5810318 5.745731 
1 1 1    2   -5   27 f   44.255   3.2903   25.993   3.7756   28.114   5.2706   23.756   5.4110   45.735   4.4701   41.835   5.0553 3.899765 6.748158 
1 1 1    2   -5   28 o   15.694   5.1694   3.2071   2.4559   5.2800   3.1876   0.1797   3.8523   19.527   5.8162   13.960   5.9643 5.566801 8.330726 
1 1 1    2   -5   29 o   39.482   3.3999   20.884   3.4714   16.584   4.4865   27.299   5.4797   34.578   5.1235   44.674   4.7707 -10.09586 7.000679 
1 1 1    2   -5   30 o   24.638   4.8235   8.5504   2.9926   6.4515   3.9200   11.482   4.6331   21.178   6.4815   27.999   6.4666 -6.821161 9.155713 
1 1 1    2   -5   31 o   15.296   5.4877   2.9224   2.7867   1.7050   3.7757   4.3791   4.1301   14.993   6.1133   18.364   6.6681 -3.371284 9.046333 
1 1 1    2   -5   32 o   46.005   5.1745   30.098   6.1089   0.0000   0.0000   30.098   6.1089  ?   ?    46.005   5.1745 0.000000 5.174527 
1 1 1    2   -4    0 o  265.001   3.6616  917.744   25.340  913.404   35.700  922.151   35.975  264.264   5.1730  265.525   5.1880 -1.260925 7.326279 
1 1 1    2   -4    1 o  335.180   4.4153  1468.74   38.649  1422.48   52.674  1522.69   56.884  329.677   6.1180  341.057   6.3866 -11.37997 8.844184 
1 1 1    2   -4    2 o  106.425   2.2746  147.944   6.3219  147.105   8.9219  148.790   8.9592  106.106   3.2198  106.712   3.2149 -0.6056747 4.549973 
1 1 1    2   -4    3 o  106.232   2.2934  147.413   6.3626  132.243   8.4977  166.768   9.5986  100.600   3.2345  112.971   3.2535 -12.37080 4.587718 
1 1 1    2   -4    4 o  239.194   3.4277  747.756   21.412  720.523   29.150  779.668   31.554  234.699   4.7559  244.124   4.9494 -9.425110 6.864023 
1 1 1    2   -4    6 o  243.941   3.4991  778.029   22.291  772.426   31.296  783.799   31.758  242.905   4.9336  244.682   4.9700 -1.777039 7.002923 
1 1 1    2   -4    7 o  159.686   2.7374  333.223   11.415  355.263   16.927  314.839   15.460  164.814   3.9328  155.162   3.8153 9.652740 5.479363 
1 1 1    2   -4    8 o  392.148   5.0958  2012.39   52.186  1972.71   72.235  2055.70   75.476  387.858   7.1315  395.892   7.3002 -8.034088 10.20548 
1 1 1    2   -4    9 o  286.828   3.9654  1075.29   29.703  1065.02   41.618  1085.95   42.406  285.320   5.5853  288.105   5.6361 -2.785370 7.934869 
1 1 1    2   -4   10 o  238.654   4.9364  744.589   30.766   0.0000   0.0000  744.589   30.766  ?   ?   238.654   4.9364 0.000000 4.936362 
1 1 1    2   -4   11 o  168.209   2.8927  369.600   12.707  377.957   18.321  361.852   17.640  170.065   4.1250  166.405   4.0592 3.660660 5.787314 
1 1 1    2   -4   12 f   69.029   2.5102   62.240   4.5252   60.786   6.3522   63.738   6.4480   68.112   3.5837   69.754   3.5514 -1.641068 5.045342 
1 1 1    2   -4   13 o  211.690   4.6610  585.889   25.768   0.0000   0.0000  585.889   25.768  ?   ?   211.690   4.6610 0.000000 4.661023 
1 1 1    2   -4   14 o  131.007   2.6965  224.224   9.2257  234.217   13.437  215.311   12.689  133.859   3.8437  128.345   3.7859 5.514114 5.395113 
1 1 1    2   -4   15 o  161.836   2.8962  342.267   12.241  342.458   17.370  342.079   17.252  161.814   4.1105  161.726   4.0847 0.8784485E-01 5.794899 
1 1 1    2   -4   16 o  266.435   3.8477  928.734   26.772  910.730   37.260  947.949   38.493  263.589   5.4128  268.908   5.4814 -5.319000 7.703461 
1 1 1    2   -4   19 o   96.860   3.6908  122.903   9.3359   0.0000   0.0000  122.903   9.3359  ?   ?    96.860   3.6908 0.000000 3.690774 
1 1 1    2   -4   20 o  108.570   2.6891  154.217   7.6245  154.629   10.856  153.817   10.711  108.607   3.8275  108.326   3.7861 0.2808990 5.383731 
1 1 1    2   -4   21 o  115.249   2.7207  173.812   8.1887  175.061   11.686  172.608   11.478  115.533   3.8731  114.727   3.8310 0.8065567 5.447726 
1 1 1    2   -4   22 o   42.058   3.1227   23.296   3.4054   22.491   4.7007   24.186   4.9400   41.136   4.4464   42.667   4.5014 -1.530144 6.327189 
1 1 1    2   -4   23 o  147.636   2.9820  285.561   11.497  286.207   16.285  284.920   16.233  147.555   4.2262  147.224   4.2222 0.3311615 5.973925 
1 1 1    2   -4   24 o   91.176   2.7952  108.924   6.6555  111.947   9.4904  105.999   9.3361   92.276   3.9382   89.784   3.9817 2.491730 5.600359 
1 1 1    2   -4   25 o   99.202   2.8100  129.070   7.2799  132.951   10.233  125.093   10.359  100.478   3.8999   97.427   4.0712 3.051437 5.637720 
1 1 1    2   -4   26 o   89.856   2.8049  106.069   6.5820  108.118   9.2097  103.930   9.4102   90.466   3.8982   88.651   4.0646 1.814316 5.631789 
1 1 1    2   -4   27 o   66.501   4.2391   59.019   7.3236   0.0000   0.0000   59.019   7.3236  ?   ?    66.501   4.2391 0.000000 4.239069 
1 1 1    2   -4   28 o   69.529   2.9659   63.828   5.3854   64.158   7.3915   63.456   7.8624   69.246   4.1057   68.741   4.4029 0.5049667 6.020138 
1 1 1    2   -4   29 o   19.229   5.1021   5.2113   2.6044   4.2071   3.2726   6.9459   4.3010   17.810   5.9707   22.104   6.7933 -4.294695 9.044245 
1 1 1    2   -4   30 o   22.157   5.2515   7.0181   2.9924   4.9856   3.9827   9.6528   4.5345   19.194   6.5857   25.577   6.7063 -6.382942 9.399275 
1 1 1    2   -4   31 o   39.240   3.9241   21.045   3.9673   25.580   5.6964   16.773   5.5287   42.605   5.2296   33.704   6.5170 8.900776 8.355832 
1 1 1    2   -4   32 o   15.158   5.6870   2.7237   3.0466   9.0223   4.5913  -2.2315   4.0723   24.201   6.9180   12.134   5.5834 12.06609 8.890079 
1 1 1    2   -3    0 o   78.940   2.0866   81.388   4.3017   79.142   6.0042   83.757   6.1660   77.834   2.9539   80.071   2.9487 -2.237137 4.173767 
1 1 1    2   -3    1 o  490.618   6.1617  3149.42   78.948  3223.72  114.851  3082.86  108.701  495.834   8.8696  484.945   8.5832 10.88910 12.34265 
1 1 1    2   -3    2 o  421.723   5.3751  2325.95   59.198  2348.47   84.636  2304.38   82.830  423.419   7.6540  419.441   7.5617 3.977692 10.75937 
1 1 1    2   -3    3 o  276.187   3.7873  996.852   27.316  1043.75   40.465  957.583   37.026  282.481   5.4852  270.590   5.2397 11.89108 7.585618 
1 1 1    2   -3    4 o  140.692   2.5275  258.572   9.2867  266.319   13.388  251.389   12.892  142.754   3.5912  138.696   3.5594 4.058167 5.056280 
1 1 1    2   -3    5 o   83.376   3.1367   90.838   6.8297   0.0000   0.0000   90.838   6.8297  ?   ?    83.376   3.1367 0.000000 3.136682 
1 1 1    2   -3    6 o  119.437   2.4111  186.374   7.5206  184.433   10.578  188.357   10.694  118.780   3.4102  120.036   3.4114 -1.256729 4.823626 
1 1 1    2   -3    7 o  171.957   2.8272  386.436   12.696  383.674   17.855  389.261   18.057  171.268   3.9919  172.509   4.0081 -1.241196 5.656901 
1 1 1    2   -3    8 o   82.023   2.3038   87.893   4.9348   83.096   6.8134   93.186   7.1569   79.733   3.2721   84.436   3.2457 -4.702866 4.608828 
1 1 1    2   -3    9 o  434.824   5.5762  2474.15   63.320  2494.82   90.426  2454.26   88.695  436.155   7.9389  432.616   7.8506 3.539215 11.16505 
1 1 1    2   -3   10 o  169.725   4.0672  376.466   18.027  376.466   18.027   0.0000   0.0000  169.725   4.0672  ?   ?  0.000000 4.067159 
1 1 1    2   -3   11 o  250.633   3.6226  820.744   23.712  802.719   32.821  840.422   34.293  247.793   5.0719  253.539   5.1793 -5.746017 7.249100 
1 1 1    2   -3   12 o  564.877   7.0819  4176.94  104.472  4200.29  148.775  4154.22  146.737  565.732   10.070  562.644   9.9865 3.087402 14.18214 
1 1 1    2   -3   13 o  299.776   5.8743  1175.71   45.988  1175.71   45.988   0.0000   0.0000  299.776   5.8743  ?   ?  0.000000 5.874312 
1 1 1    2   -3   14 o   73.378   3.5784   70.369   6.8572   0.0000   0.0000   70.369   6.8572  ?   ?    73.378   3.5784 0.000000 3.578366 
1 1 1    2   -3   15 o  199.767   3.2031  521.584   16.711  510.154   23.238  533.824   24.047  197.475   4.5061  202.000   4.5585 -4.524963 6.409733 
1 1 1    2   -3   18 o  254.805   3.7500  850.283   24.954  834.775   34.747  866.798   35.859  252.105   5.2776  256.876   5.3453 -4.770706 7.511734 
1 1 1    2   -3   19 o  158.741   2.9379  329.712   12.179  330.915   17.265  328.520   17.184  158.867   4.1614  158.292   4.1568 0.5752563 5.881855 
1 1 1    2   -3   20 o   79.968   2.6222   83.657   5.4762   84.281   7.7396   83.032   7.7494   80.193   3.6956   79.594   3.7281 0.5987015 5.249438 
1 1 1    2   -3   21 o   81.618   2.6881   87.167   5.7295   86.291   8.0457   88.068   8.1610   81.121   3.7978   81.951   3.8133 -0.8295670 5.381874 
1 1 1    2   -3   22 o   69.733   2.7548   63.649   5.0168   58.592   6.8414   69.532   7.3786   66.705   3.9448   72.692   3.9010 -5.987206 5.547917 
1 1 1    2   -3   23 o   42.707   3.2482   24.047   3.5956   24.552   4.8244   23.416   5.3927   42.994   4.3570   41.856   5.0345 1.137676 6.658059 
1 1 1    2   -3   24 o   30.160   3.9069   12.153   3.0048   12.164   4.0326   12.140   4.5057   29.893   5.3626   29.740   6.0082 0.1535072 8.053266 
1 1 1    2   -3   25 f   60.062   2.9690   47.339   4.6569   45.654   6.2484   49.444   6.9848   58.714   4.1008   61.049   4.4108 -2.335258 6.022605 
1 1 1    2   -3   26 o   86.924   4.1260   99.970   9.3662   0.0000   0.0000   99.970   9.3662  ?   ?    86.924   4.1260 0.000000 4.126004 
1 1 1    2   -3   27 o   31.775   3.9358   13.585   3.1960   14.036   4.2169   12.976   4.8992   31.962   5.2332   30.380   6.3782 1.581799 8.250314 
1 1 1    2   -3   28 o   45.432   3.2554   27.452   3.8369   32.252   5.3012   22.171   5.5605   48.986   4.1840   40.127   5.4469 8.858841 6.868421 
1 1 1    2   -3   29 o   54.377   3.2156   39.401   4.5461   46.277   6.3853   32.333   6.4739   58.543   4.2045   48.449   5.1979 10.09422 6.685488 
1 1 1    2   -3   30 o   51.398   3.2594   35.380   4.3524   35.123   5.9944   35.667   6.3297   50.601   4.5861   50.867   4.8225 -0.2660141 6.654942 
1 1 1    2   -3   31 o   19.922   5.8212   5.7654   3.2188   3.7346   4.4076   8.0859   4.7115   17.824   6.8051   23.203   7.1067 -5.378286 9.839429 
1 1 1    2   -3   32 o   24.829   5.4841   9.0560   3.4610   8.9831   4.9760   9.1242   4.8171   24.022   7.2923   24.245   7.1319 -0.2226028 10.20011 
1 1 1    2   -2    0 o  304.640   4.0556  1212.88   32.266  1232.58   46.424  1194.48   44.877  306.964   5.7910  302.192   5.6865 4.771881 8.116198 
1 1 1    2   -2    1 o  192.945   2.9224  486.328   14.725  492.017   21.057  480.885   20.599  194.025   4.1558  191.820   4.1121 2.205536 5.846365 
1 1 1    2   -2    2 o  308.834   4.1206  1246.54   33.234  1212.91   45.609  1284.61   48.527  304.512   5.7352  313.364   5.9298 -8.851868 8.249505 
1 1 1    2   -2    3 o  306.458   4.1024  1227.42   32.832  1236.03   46.785  1219.06   46.086  307.392   5.8280  305.279   5.7807 2.113800 8.208665 
1 1 1    2   -2    4 o  176.827   2.8141  408.472   12.995  396.178   17.926  422.088   18.866  174.108   3.9425  179.708   4.0198 -5.599838 5.630523 
1 1 1    2   -2    5 o  115.849   2.3565  175.311   7.1294  171.702   9.9780  179.075   10.190  114.628   3.3332  117.064   3.3332 -2.435303 4.713861 
1 1 1    2   -2    6 o   89.925   2.2588  105.637   5.3047  108.299   7.5604  103.056   7.4449   91.032   3.1802   88.800   3.2104 2.231819 4.518866 
1 1 1    2   -2    7 o  186.971   2.9523  456.888   14.415  451.906   20.216  462.041   20.561  185.865   4.1649  187.935   4.1893 -2.070618 5.907331 
1 1 1    2   -2    8 o  163.238   2.7662  348.206   11.792  360.236   17.111  337.326   16.274  165.968   3.9479  160.608   3.8799 5.359955 5.535351 
1 1 1    2   -2    9 o   38.665   2.5830   19.618   2.5931   20.283   3.7705   19.020   3.5720   39.216   3.7264   37.973   3.6469 1.243603 5.213993 
1 1 1    2   -2   10 o  120.187   2.5101  188.680   7.8785  194.695   11.352  183.090   10.943  122.067   3.5612  118.374   3.5398 3.693245 5.021147 
1 1 1    2   -2   11 o  216.142   3.2925  610.326   18.585  593.305   25.686  629.028   26.924  213.055   4.6165  219.371   4.6997 -6.316391 6.587755 
1 1 1    2   -2   12 o  270.030   3.8334  952.803   27.033  936.326   37.666  970.307   38.821  267.590   5.3899  272.397   5.4572 -4.807434 7.670260 
1 1 1    2   -2   13 o  349.919   4.6757  1600.77   42.727  1653.55   62.611  1554.75   58.454  355.408   6.7457  344.659   6.4942 10.74960 9.363752 
1 1 1    2   -2   14 o   21.837   4.5567   6.4690   2.5146   5.5708   3.4921   7.4361   3.6238   20.501   6.0834   23.387   5.9260 -2.885414 8.492702 
1 1 1    2   -2   17 o   92.061   2.5935  110.791   6.2352  108.538   8.6965  113.174   8.9446   91.069   3.6566   92.992   3.6832 -1.923096 5.190074 
1 1 1    2   -2   18 o   71.419   2.6385   66.700   4.9211   69.208   7.0199   64.277   6.9005   72.603   3.7148   69.953   3.7915 2.649719 5.308031 
1 1 1    2   -2   19 o   59.443   2.7099   46.220   4.2068   43.230   5.7543   49.653   6.1658   57.307   3.8675   61.436   3.8627 -4.128571 5.466082 
1 1 1    2   -2   20 o  169.698   3.0554  376.976   13.541  388.500   19.468  366.177   18.846  172.054   4.3327  167.040   4.3203 5.013733 6.118628 
1 1 1    2   -2   21 o   58.305   2.8306   44.493   4.3100   43.636   5.9247   45.457   6.2814   57.540   3.9670   58.713   4.1228 -1.172756 5.721412 
1 1 1    2   -2   22 o   21.499   4.9298   6.3239   2.7089   8.9851   3.6608   3.1037   4.0271   25.611   5.6272   17.546   6.5471 8.064951 8.633066 
1 1 1    2   -2   23 o   48.194   3.0541   30.557   3.8240   32.655   5.2427   28.172   5.5899   49.688   4.0762   46.019   4.7180 3.668610 6.234976 
1 1 1    2   -2   24 o   39.779   3.3484   20.911   3.4461   18.299   4.4975   24.626   5.3630   36.949   4.7726   42.932   4.8695 -5.983295 6.818296 
1 1 1    2   -2   25 o   47.561   3.1776   29.839   3.9241   33.153   5.2838   25.764   5.8597   49.987   4.0832   43.781   5.2286 6.206604 6.634032 
1 1 1    2   -2   26 f  103.805   2.9082  141.659   7.8839  147.300   11.001  135.703   11.304  105.538   3.9914  101.203   4.2772 4.334396 5.850250 
1 1 1    2   -2   27 o   22.713   4.8137   7.1467   2.7666   9.7963   3.6710   3.6632   4.2092   26.523   5.4812   18.135   6.7080 8.387934 8.662593 
1 1 1    2   -2   28 o   87.004   2.9600   99.980   6.7256  103.073   9.3094   96.604   9.7273   87.902   4.0553   84.832   4.4059 3.069313 5.988137 
1 1 1    2   -2   29 o   57.744   3.0787   44.360   4.6259   46.496   6.3864   42.002   6.7095   58.665   4.1963   55.521   4.6709 3.144005 6.278981 
1 1 1    2   -2   30 o   47.605   3.4162   30.460   4.2188   30.488   5.7222   30.427   6.2446   47.029   4.7230   46.722   5.2064 0.3063812 7.029434 
1 1 1    2   -2   31 o   62.932   3.3259   53.323   5.4466   55.871   7.9688   51.089   7.4615   63.364   4.8525   60.658   4.7481 2.706123 6.789106 
1 1 1    2   -1    0 o  222.392   3.1931  646.155   18.545  621.884   25.270  674.487   27.301  218.120   4.4362  227.149   4.6024 -9.028671 6.392313 
1 1 1    2   -1    1 o  558.632   6.9461  4085.32  101.336  3976.19  138.535  4210.90  148.616  550.472   9.6367  566.364   10.048 -15.89246 13.92216 
1 1 1    2   -1    2 o  227.509   3.2647  676.250   19.397  675.753   27.404  676.750   27.459  227.362   4.6154  227.529   4.6211 -0.1673737 6.531195 
1 1 1    2   -1    3 o  102.288   3.1465  136.692   8.4053   0.0000   0.0000  136.692   8.4053  ?   ?   102.288   3.1465 0.000000 3.146535 
1 1 1    2   -1    4 o  105.869   2.2721  146.395   6.2820  157.777   9.2251  136.553   8.5782  109.892   3.2145  102.234   3.2130 7.658096 4.544928 
1 1 1    2   -1    5 o  105.130   2.2901  144.366   6.2875  151.631   9.1280  137.807   8.6730  107.725   3.2447  102.697   3.2339 5.027657 4.581001 
1 1 1    2   -1    6 o  107.282   2.3361  150.352   6.5451  135.850   8.7908  168.391   9.8043  101.954   3.3017  113.509   3.3074 -11.55556 4.673323 
1 1 1    2   -1    7 o   42.024   2.4061   23.149   2.6297   21.395   3.6673   25.006   3.7728   40.299   3.5199   43.609   3.3382 -3.309200 4.851112 
1 1 1    2   -1    8 o   50.969   2.3463   33.941   3.1231   33.165   4.3656   34.754   4.4698   50.258   3.3453   51.453   3.3446 -1.194592 4.730474 
1 1 1    2   -1    9 o  107.271   3.4177  150.387   9.5745   0.0000   0.0000  150.387   9.5745  ?   ?   107.271   3.4177 0.000000 3.417749 
1 1 1    2   -1   10 o  168.070   2.8481  369.007   12.501  362.588   17.459  375.761   17.908  166.566   4.0135  169.564   4.0441 -2.997711 5.697679 
1 1 1    2   -1   11 o  323.778   4.3822  1370.08   37.054  1316.30   50.173  1434.62   54.956  317.230   6.0563  331.153   6.3547 -13.92236 8.778409 
1 1 1    2   -1   12 o  114.498   3.6117  171.294   10.800   0.0000   0.0000  171.294   10.800  ?   ?   114.498   3.6117 0.000000 3.611710 
1 1 1    2   -1   13 o  490.607   6.2425  3149.79   79.981  3204.43  115.274  3099.07  111.065  494.279   8.9303  486.129   8.7485 8.149872 12.50141 
1 1 1    2   -1   16 o  113.690   2.6565  168.930   7.8871  173.273   11.284  164.781   11.029  115.090   3.7542  112.234   3.7628 2.855988 5.315353 
1 1 1    2   -1   17 o  182.123   3.0973  433.826   14.731  428.699   20.632  439.157   21.040  180.895   4.3673  183.084   4.4006 -2.188614 6.199879 
1 1 1    2   -1   18 o  160.742   2.9584  338.018   12.419  322.496   16.966  355.936   18.228  156.866   4.1415  164.785   4.2357 -7.918411 5.923965 
1 1 1    2   -1   19 o   67.065   2.6767   58.832   4.6880   56.125   6.3836   62.001   6.9070   65.342   3.7567   68.676   3.8669 -3.333282 5.391282 
1 1 1    2   -1   20 o  239.765   3.6613  753.401   22.925  732.178   31.332  777.855   33.633  235.965   5.0845  243.141   5.2968 -7.176117 7.342229 
1 1 1    2   -1   21 o  131.584   2.8396  226.628   9.7579  227.408   13.560  225.790   14.052  131.663   3.9437  131.169   4.1023 0.4940948 5.690499 
1 1 1    2   -1   22 o   52.770   2.9303   36.576   4.0224   40.083   5.6747   33.035   5.7024   55.122   3.9687   49.946   4.4173 5.175255 5.938284 
1 1 1    2   -1   23 o   61.408   2.8665   49.398   4.5970   42.662   5.9870   59.074   7.1755   56.834   4.0605   66.913   4.1264 -10.07962 5.789182 
1 1 1    2   -1   24 o   69.288   2.8956   62.933   5.2395   65.728   7.1129   59.618   7.7472   70.597   3.8728   67.117   4.4451 3.479660 5.895589 
1 1 1    2   -1   25 o  131.656   2.9907  227.550   10.283  226.673   14.117  228.541   15.009  131.086   4.1236  131.543   4.3689 -0.4571686 6.007667 
1 1 1    2   -1   26 o   87.019   2.9234   99.590   6.6435   97.614   9.0137  101.940   9.8301   85.878   4.0191   87.677   4.2931 -1.799210 5.880816 
1 1 1    2   -1   27 o   22.178   5.0076   6.8459   2.8317   8.3186   3.6118   4.4967   4.5618   24.339   5.7702   19.425   7.0148 4.914101 9.083105 
1 1 1    2   -1   28 o   32.607   3.9778   14.379   3.3170   15.977   4.3198   12.082   5.1779   34.076   5.0031   28.941   6.9405 5.135656 8.555792 
1 1 1    2   -1   29 f   54.202   3.2168   39.194   4.5330   37.077   6.0623   41.879   6.8271   52.191   4.4916   55.348   4.7698 -3.157471 6.551712 
1 1 1    2   -1   30 o   19.616   5.4494   5.5161   2.8916   7.8622   3.8326   2.4164   4.4055   23.176   6.2078   16.584   6.6602 6.592087 9.104609 
1 1 1    2   -1   32 o   10.742   4.8872  -1.3857   3.0054  -0.2921   4.5972  -2.2019   3.9716   14.226   6.2883   11.954   5.5055 2.271516 8.357839 
1 1 1    2    0    0 o  194.311   2.9174  493.234   14.804  530.604   22.287  463.723   19.805  201.487   4.2356  188.370   4.0260 13.11729 5.843706 
1 1 1    2    0    1 o  235.560   3.3380  724.975   20.534  715.285   28.696  735.145   29.397  233.913   4.6975  237.135   4.7469 -3.222168 6.678319 
1 1 1    2    0    2 o  124.980   2.3487  204.019   7.6658  201.615   10.767  206.491   10.917  124.223   3.3189  125.716   3.3251 -1.493088 4.698017 
1 1 1    2    0    3 o  218.337   3.1914  622.806   18.197  639.107   26.354  607.953   25.157  221.114   4.5639  215.663   4.4667 5.451553 6.385935 
1 1 1    2    0    4 o   78.735   2.1427   80.968   4.4057   89.480   6.4759   73.634   6.0113   82.760   2.9963   75.075   3.0660 7.685516 4.286991 
1 1 1    2    0    5 o  143.208   2.5573  267.907   9.5641  258.101   13.203  278.733   13.873  140.533   3.5975  146.041   3.6375 -5.507492 5.116018 
1 1 1    2    0    6 f  166.833   2.7677  363.672   12.058  365.772   17.133  361.611   16.975  167.260   3.9223  166.307   3.9085 0.9534302 5.537174 
1 1 1    2    0    7 o  174.924   2.8588  399.888   13.060  423.087   19.290  380.255   17.746  179.845   4.1070  170.507   3.9852 9.337692 5.722735 
1 1 1    2    0    8 o  275.143   3.8316  989.932   27.531  1022.82   40.223  960.940   37.764  279.462   5.5114  270.901   5.3379 8.561096 7.672585 
1 1 1    2    0    9 o  217.615   3.2771  618.833   18.624  630.417   26.732  607.907   25.962  219.556   4.6621  215.605   4.6109 3.951630 6.557127 
1 1 1    2    0   10 o  148.046   2.7035  286.302   10.453  283.577   14.705  289.085   14.861  147.312   3.8224  148.736   3.8258 -1.423920 5.408097 
1 1 1    2    0   12 o  353.742   4.7080  1635.78   43.493  1644.38   61.826  1627.36   61.196  354.470   6.6788  352.635   6.6451 1.834808 9.421449 
1 1 1    2    0   15 o  374.360   4.9825  1834.49   48.712  1938.11   72.899  1750.90   65.475  384.255   7.2645  365.328   6.8628 18.92764 9.993573 
1 1 1    2    0   16 o   90.105   3.7875  106.223   8.9125   0.0000   0.0000  106.223   8.9125  ?   ?    90.105   3.7875 0.000000 3.787516 
1 1 1    2    0   17 o  191.954   3.1878  482.014   15.980  456.027   21.465  514.325   23.935  186.552   4.4060  198.082   4.6269 -11.52988 6.389157 
1 1 1    2    0   18 o  254.691   3.7709  849.693   25.082  829.469   34.456  872.488   36.581  251.270   5.2509  257.647   5.4367 -6.376892 7.558414 
1 1 1    2    0   19 o  160.866   3.0045  338.666   12.622  358.340   18.398  321.170   17.349  165.285   4.2622  156.481   4.2455 8.804138 6.015856 
1 1 1    2    0   20 o  173.162   3.0999  392.584   14.018  378.635   19.097  408.881   20.642  169.846   4.3055  176.462   4.4793 -6.616043 6.213020 
1 1 1    2    0   21 o  126.421   2.8493  209.207   9.4070  206.875   12.989  211.779   13.642  125.570   3.9609  127.026   4.1124 -1.456215 5.709683 
1 1 1    2    0   22 o   31.381   3.7515   13.102   3.0135   13.909   3.9836   12.021   4.6075   32.149   4.8996   29.616   6.1580 2.532539 7.869401 
1 1 1    2    0   23 o   39.364   3.5101   20.494   3.5704   20.137   4.6936   20.985   5.5006   38.813   4.7283   39.483   5.4826 -0.6696472 7.239890 
1 1 1    2    0   24 o  158.370   3.1286  329.083   12.939  310.645   17.146  353.474   19.720  153.548   4.2759  163.671   4.6137 -10.12277 6.290451 
1 1 1    2    0   25 o  140.269   3.0372  258.435   11.126  261.495   15.430  255.121   16.057  140.720   4.1987  138.908   4.4262 1.812073 6.100872 
1 1 1    2    0   26 o   64.482   3.0443   54.744   5.1264   59.957   6.9700   48.602   7.5663   67.170   3.9914   60.193   4.8546 6.977058 6.284790 
1 1 1    2    0   27 o   73.390   2.9705   71.035   5.6933   71.632   7.6212   70.281   8.5642   73.301   3.9963   72.383   4.5538 0.9175034 6.058687 
1 1 1    2    0   28 o   20.747   5.0174   6.0495   2.6887   6.3880   3.3721   5.4589   4.4549   21.246   5.8787   20.319   6.9656 0.9268703 9.114732 
1 1 1    2    0   30 o   25.232   7.3243   9.5950   5.1106   9.5950   5.1106   0.0000   0.0000   25.232   7.3243  ?   ?  0.000000 7.324251 
1 1 1    2    0   31 o   24.814   5.7381   9.0805   3.6442   15.411   5.7492   4.8282   4.7117   31.680   7.1221   19.107   7.0912 12.57382 10.05036 
1 1 1    2    0   32 o   26.084   5.6683   10.089   3.7509   15.092   5.4295   5.5219   5.1878   31.300   6.8339   19.927   7.4320 11.37287 10.09635 
1 1 1    2    1    0 o  452.345   5.7057  2676.40   67.402  2744.84   98.186  2615.41   92.692  457.670   8.2149  446.801   7.9439 10.86945 11.42758 
1 1 1    2    1    1 f  194.133   2.9259  492.336   14.834  484.497   20.695  500.618   21.272  192.539   4.1159  195.714   4.1620 -3.175064 5.853422 
1 1 1    2    1    2 o  137.417   2.4413  246.650   8.7609  258.145   12.764  236.411   12.047  140.560   3.4772  134.514   3.4294 6.046005 4.883782 
1 1 1    2    1    3 o  114.840   3.2767  172.303   9.8271   0.0000   0.0000  172.303   9.8271  ?   ?   114.840   3.2767 0.000000 3.276721 
1 1 1    2    1    4 o  275.402   3.7810  991.208   27.194  976.974   37.880  1006.34   39.063  273.306   5.3072  277.377   5.3926 -4.070313 7.566123 
1 1 1    2    1    5 o  155.786   2.6646  317.061   10.841  326.927   15.634  307.924   15.045  158.151   3.7853  153.487   3.7534 4.663971 5.330763 
1 1 1    2    1    6 o  202.614   3.1028  536.531   16.418  560.661   24.046  515.459   22.471  207.021   4.4477  198.510   4.3346 8.511383 6.210486 
1 1 1    2    1    7 o   63.083   2.2921   51.992   3.7760   47.952   5.2338   56.378   5.4532   60.473   3.3269   65.673   3.1796 -5.200310 4.601923 
1 1 1    2    1    8 o  206.729   3.1630  558.549   17.076  559.362   24.129  557.734   24.170  206.786   4.4682  206.484   4.4822 0.3022919 6.328869 
1 1 1    2    1    9 o  166.309   2.8285  361.342   12.285  370.000   17.592  353.102   17.161  168.247   4.0039  164.360   3.9982 3.886673 5.658359 
1 1 1    2    1   10 o  138.068   2.6404  248.998   9.5203  250.415   13.445  247.573   13.483  138.437   3.7188  137.648   3.7508 0.7884827 5.281859 
1 1 1    2    1   11 o  199.436   3.1558  519.607   16.436  519.213   23.115  520.009   23.376  199.314   4.4408  199.465   4.4875 -0.1507416 6.313391 
1 1 1    2    1   13 f  466.690   5.9773  2850.19   72.850  2883.26  104.306  2818.70  101.791  468.859   8.5187  463.608   8.4074 5.251892 11.96882 
1 1 1    2    1   14 o  189.588   3.1372  469.699   15.533  467.332   21.724  472.176   22.218  189.040   4.4004  190.012   4.4774 -0.9722595 6.277787 
1 1 1    2    1   15 o  184.385   4.4501  444.891   21.429   0.0000   0.0000  444.891   21.429  ?   ?   184.385   4.4501 0.000000 4.450143 
1 1 1    2    1   16 o   71.551   2.6677   66.920   4.9848   67.737   6.8928   66.025   7.2177   71.858   3.6854   70.921   3.9121 0.9372025 5.374677 
1 1 1    2    1   17 o   98.949   2.6454  128.019   6.8358  125.117   9.3365  131.371   10.036   97.760   3.6570  100.161   3.8368 -2.400414 5.300434 
1 1 1    2    1   18 o  159.772   2.9857  334.007   12.458  325.763   17.036  343.483   18.264  157.639   4.1382  161.841   4.3213 -4.201797 5.983183 
1 1 1    2    1   19 o  130.478   2.8194  222.759   9.6069  205.381   12.636  246.569   14.790  125.171   3.8654  137.111   4.1304 -11.94027 5.657013 
1 1 1    2    1   20 o  188.393   3.2351  464.843   15.916  487.478   22.973  443.950   22.072  192.636   4.5666  183.827   4.5977 8.809097 6.480152 
1 1 1    2    1   21 o  143.457   2.9388  269.456   11.010  259.821   14.931  280.940   16.300  140.695   4.0635  146.262   4.2674 -5.567459 5.892581 
1 1 1    2    1   22 o  168.271   3.1474  371.043   13.831  364.379   19.001  378.553   20.172  166.480   4.3705  169.638   4.5533 -3.157806 6.311393 
1 1 1    2    1   23 o   23.161   4.8859   7.3385   2.8623   6.9715   3.6827   7.8984   4.5489   22.552   6.1040   24.057   6.8889 -1.505527 9.204152 
1 1 1    2    1   24 o   52.903   3.1360   36.861   4.3133   35.332   5.5583   39.175   6.8387   51.621   4.1583   54.223   4.8818 -2.601997 6.412774 
1 1 1    2    1   25 o   48.735   3.2374   31.376   4.0969   27.398   5.2290   37.701   6.5929   45.276   4.4812   53.096   4.8068 -7.820763 6.571662 
1 1 1    2    1   26 o  110.897   2.9872  161.963   8.6512  166.882   11.961  156.568   12.527  112.154   4.0839  108.485   4.4217 3.668564 6.019141 
1 1 1    2    1   27 o   61.096   3.2211   49.486   5.1213   56.571   6.9834   41.243   7.5328   65.027   4.1337   55.039   5.3065 9.987648 6.726536 
1 1 1    2    1   29 o   52.933   3.3642   37.548   4.6265   38.531   6.2274   36.337   6.9116   53.079   4.5361   51.149   5.2486 1.929554 6.937122 
1 1 1    2    1   30 o   10.565   4.7587  -1.1056   2.7653  -3.3350   3.5021   2.5866   4.5068   10.512   4.9490   16.775   6.7365 -6.263274 8.359029 
1 1 1    2    1   31 o   23.895   6.0205   8.5485   3.7553   8.0328   5.5093   8.9961   5.1323   22.872   7.7466   24.027   7.4269 -1.154661 10.73164 
1 1 1    2    1   32 o   25.916   5.7212   10.015   3.7686   9.8869   5.1953   10.157   5.4748   24.901   7.4272   25.129   7.6537 -0.2275448 10.66500 
1 1 1    2    2    0 o  449.840   5.6790  2646.79   66.715  2624.78   93.454  2669.66   95.271  447.592   7.9950  451.386   8.0820 -3.794067 11.36837 
1 1 1    2    2    1 o  107.519   2.2183  150.988   6.2287  145.028   8.6194  157.502   9.0111  105.361   3.1326  109.799   3.1426 -4.437553 4.437206 
1 1 1    2    2    2 o  152.326   2.5777  303.085   10.254  290.353   14.047  317.609   15.003  149.067   3.6084  155.904   3.6849 -6.837280 5.157439 
1 1 1    2    2    3 o  207.075   3.1009  560.219   16.769  536.053   22.763  588.898   24.797  202.508   4.3042  212.246   4.4737 -9.738068 6.208063 
1 1 1    2    2    4 o  245.948   4.9503  791.143   31.796  791.143   31.796   0.0000   0.0000  245.948   4.9503  ?   ?  0.000000 4.950313 
1 1 1    2    2    5 o  121.526   2.4436  192.937   7.7553  201.916   11.192  184.644   10.756  124.291   3.4481  118.855   3.4653 5.435387 4.888526 
1 1 1    2    2    6 o  116.219   2.4361  176.476   7.3936  167.679   10.137  186.478   10.808  113.251   3.4273  119.429   3.4653 -6.178299 4.873900 
1 1 1    2    2    7 o  168.809   2.8373  372.405   12.508  365.459   17.385  379.861   18.010  167.161   3.9824  170.418   4.0467 -3.257401 5.677592 
1 1 1    2    2    8 o   89.986   2.3652  105.780   5.5582  109.651   7.9117  102.007   7.8103   91.599   3.3074   88.347   3.3852 3.252174 4.732692 
1 1 1    2    2    9 o  153.921   3.9290  309.621   15.793   0.0000   0.0000  309.621   15.793  ?   ?   153.921   3.9290 0.000000 3.929009 
1 1 1    2    2   12 f   70.296   2.5741   64.547   4.7255   60.916   6.3901   68.930   7.0200   68.182   3.6015   72.533   3.7185 -4.350822 5.176667 
1 1 1    2    2   13 o  298.908   4.1574  1167.99   32.452  1149.11   44.923  1188.60   46.932  296.319   5.8052  301.349   5.9636 -5.030487 8.322532 
1 1 1    2    2   14 o  116.767   2.7010  178.150   8.2365  170.531   11.111  187.443   12.271  114.210   3.7253  119.731   3.9246 -5.521309 5.411118 
1 1 1    2    2   15 o   54.565   3.2856   39.069   4.6601   32.290   5.4372   57.832   9.0456   49.492   4.2479   66.229   5.2737 -16.73681 6.771694 
1 1 1    2    2   16 o  154.437   2.9339  311.880   11.833  298.699   15.920  328.150   17.687  151.042   4.0360  158.287   4.2787 -7.244781 5.881923 
1 1 1    2    2   17 o   73.561   2.6642   70.764   5.1182   66.959   6.7817   75.799   7.8013   71.417   3.6483   75.965   3.9460 -4.547348 5.374154 
1 1 1    2    2   18 o   56.998   2.7869   42.501   4.1484   45.561   5.6161   38.826   6.1541   58.861   3.6718   54.229   4.3830 4.632027 5.717749 
1 1 1    2    2   19 o  130.569   4.1281  223.649   14.076   0.0000   0.0000  223.649   14.076  ?   ?   130.569   4.1281 0.000000 4.128127 
1 1 1    2    2   20 o  196.042   3.3115  503.486   16.954  503.245   23.583  503.744   24.391  195.694   4.6145  195.748   4.7713 -0.5416870E-01 6.637681 
1 1 1    2    2   21 o  105.011   2.8035  144.362   7.6882  146.636   10.594  141.831   11.175  105.716   3.8372  103.932   4.1172 1.784294 5.628102 
1 1 1    2    2   22 o  138.277   4.3777  251.502   15.808   0.0000   0.0000  251.502   15.808  ?   ?   138.277   4.3777 0.000000 4.377695 
1 1 1    2    2   23 o   63.085   3.0263   52.182   4.9858   46.430   6.4885   60.474   7.7909   59.245   4.2213   67.611   4.4370 -8.365944 6.124259 
1 1 1    2    2   24 o   12.492   5.1016   0.7741   2.6348   0.9832   3.1812   0.3174   4.7019   13.759   5.6108   15.665   6.6373 -1.906064 8.691129 
1 1 1    2    2   25 o   42.309   3.4306   23.742   3.7578   23.977   4.9927   23.434   5.7075   42.263   4.5978   41.568   5.3842 0.6953163 7.080224 
1 1 1    2    2   27 o   63.458   4.8823   54.527   8.0289   0.0000   0.0000   54.527   8.0289  ?   ?    63.458   4.8823 0.000000 4.882255 
1 1 1    2    2   28 o   36.101   3.8657   17.636   3.5878   18.346   4.7171   16.662   5.5263   36.372   5.1067   34.066   6.4479 2.305790 8.225254 
1 1 1    2    2   29 o   51.847   3.3426   36.077   4.5018   42.401   6.2750   29.371   6.4622   55.721   4.3466   45.692   5.5280 10.02920 7.032235 
1 1 1    2    2   31 o   53.717   5.4558   41.508   7.5474   0.0000   0.0000   41.508   7.5474  ?   ?    53.717   5.4558 0.000000 5.455821 
1 1 1    2    3    0 o   65.226   2.0283   55.566   3.4550   54.327   4.8231   56.871   4.9517   64.489   2.8638   65.981   2.8737 -1.492020 4.057046 
1 1 1    2    3    1 o  194.777   2.9604  495.622   15.058  514.474   21.993  478.984   20.661  198.396   4.2448  191.436   4.1327 6.960175 5.924321 
1 1 1    2    3    2 o  547.781   6.8318  3928.99   97.733  3929.46  138.223  3928.51  138.206  547.054   9.6751  546.988   9.6751 0.6597900E-01 13.68267 
1 1 1    2    3    3 o  239.507   3.4280  749.624   21.441  739.618   29.900  760.215   30.763  237.811   4.8145  241.094   4.8859 -3.283035 6.859405 
1 1 1    2    3    4 o  189.974   2.9866  471.597   14.817  469.438   20.809  473.817   21.102  189.471   4.2056  190.350   4.2451 -0.8790131 5.975567 
1 1 1    2    3    5 o   78.709   2.2786   80.935   4.6837   84.904   6.6833   77.105   6.5656   80.595   3.1753   76.802   3.2735 3.793221 4.560519 
1 1 1    2    3    6 o  217.049   3.2641  615.838   18.502  611.357   25.925  620.489   26.413  216.139   4.5929  217.741   4.6450 -1.602768 6.532320 
1 1 1    2    3    7 o  322.092   4.3491  1356.90   36.583  1418.95   54.068  1304.51   49.681  329.075   6.2915  315.570   6.0284 13.50443 8.713450 
1 1 1    2    3    8 o   76.535   2.3921   76.514   4.7811   76.187   6.6090   76.872   6.9252   76.359   3.3142   76.699   3.4574 -0.3401794 4.789323 
1 1 1    2    3   10 o  292.573   4.0849  1118.61   31.212  1146.95   45.013  1092.37   43.315  296.135   5.8205  289.009   5.7390 7.126099 8.173953 
1 1 1    2    3   11 o   92.865   2.5542  112.646   6.1945  105.731   8.3973  120.902   9.1748   89.954   3.5746   96.191   3.6523 -6.236038 5.110497 
1 1 1    2    3   12 o  250.477   3.6792  819.892   24.067  844.179   34.734  797.465   33.377  254.053   5.2352  246.928   5.1759 7.124649 7.361889 
1 1 1    2    3   13 o   91.785   2.6358  110.062   6.3179  109.621   8.6621  110.564   9.2352   91.580   3.6218   91.967   3.8452 -0.3872223 5.282369 
1 1 1    2    3   14 o  177.104   3.0868  409.968   14.277  406.237   19.770  414.034   20.639  176.214   4.2961  177.885   4.4427 -1.671143 6.180175 
1 1 1    2    3   15 o  158.428   4.0997  328.524   16.962  328.524   16.962   0.0000   0.0000  158.428   4.0997  ?   ?  0.000000 4.099678 
1 1 1    2    3   16 o  119.924   2.7766  188.062   8.6959  186.996   11.909  189.280   12.728  119.507   3.8158  120.214   4.0542 -0.7065659 5.567445 
1 1 1    2    3   17 o   50.977   2.9007   34.107   3.8457   33.352   5.1287   35.076   5.8125   50.298   3.9358   51.536   4.3597 -1.237850 5.873456 
1 1 1    2    3   18 o   77.319   2.7156   78.208   5.4833   77.059   7.4170   79.593   8.1426   76.687   3.7035   77.811   4.0208 -1.123863 5.466559 
1 1 1    2    3   19 o  126.089   2.8372  208.073   9.3425  199.322   12.522  219.060   14.031  123.284   3.8893  129.205   4.1582 -5.920311 5.693658 
1 1 1    2    3   20 o  174.304   3.1673  397.959   14.418  387.739   19.633  409.923   21.242  171.808   4.3756  176.598   4.6059 -4.789795 6.352975 
1 1 1    2    3   21 o   86.188   2.8148   97.263   6.3356   97.092   8.5116   97.474   9.4874   86.016   3.7891   86.134   4.2177 -0.1180191 5.669786 
1 1 1    2    3   22 o  153.372   3.0907  308.375   12.379  298.425   16.733  320.406   18.400  150.610   4.2543  155.984   4.5169 -5.373932 6.204935 
1 1 1    2    3   23 o   97.857   2.9136  125.572   7.4459  116.521   9.7613  138.167   11.515   94.094   3.9724  102.391   4.3062 -8.297615 5.858638 
1 1 1    2    3   24 o   53.290   3.2809   37.476   4.5437   38.704   5.9886   35.810   6.9752   53.962   4.2848   51.662   5.2426 2.299549 6.770835 
1 1 1    2    3   26 o   40.643   3.5451   22.039   3.7251   23.973   4.8848   19.351   5.7585   42.135   4.5092   37.274   6.1289 4.860641 7.608946 
1 1 1    2    3   27 o   54.046   3.1972   38.839   4.4926   38.979   5.9823   38.657   6.8035   53.759   4.2970   53.262   4.9478 0.4963799 6.553243 
1 1 1    2    3   28 o   65.298   3.1979   56.748   5.4534   64.520   7.5309   48.180   7.9074   69.043   4.1966   59.079   5.1774 9.964607 6.664585 
1 1 1    2    3   30 o   77.785   3.3416   81.518   6.7880  104.939   10.619   65.333   8.8272   86.854   4.6990   68.213   4.9898 18.64076 6.854094 
1 1 1    2    3   31 o   47.362   3.9303   30.952   4.8173   36.911   7.0767   25.807   6.5763   50.556   5.4460   41.587   6.2485 8.969139 8.288655 
1 1 1    2    4    0 o  130.546   2.4181  222.613   8.2440  216.037   11.391  229.844   11.946  128.580   3.3924  132.624   3.4491 -4.043671 4.837842 
1 1 1    2    4    2 o  180.039   2.8731  423.512   13.508  415.999   18.748  431.623   19.481  178.382   4.0245  181.696   4.1055 -3.314560 5.749034 
1 1 1    2    4    3 o   86.101   2.2680   96.846   5.0998   87.639   6.8905  107.999   7.5836   81.887   3.2221   90.904   3.1945 -9.016525 4.537240 
1 1 1    2    4    4 o  200.048   4.4225  523.622   23.104   0.0000   0.0000  523.622   23.104  ?   ?   200.048   4.4225 0.000000 4.422487 
1 1 1    2    4    5 o  353.327   4.6762  1633.89   43.148  1613.75   60.047  1655.39   62.044  350.752   6.5554  355.215   6.6883 -4.463104 9.365155 
1 1 1    2    4    6 o   78.038   2.3782   79.561   4.8468   78.728   6.6915   80.481   7.0299   77.610   3.3015   78.466   3.4306 -0.8563080 4.761208 
1 1 1    2    4    9 o  234.662   3.5035  719.455   21.470  693.763   29.151  749.919   31.742  230.373   4.8453  239.502   5.0749 -9.129303 7.016532 
1 1 1    2    4   10 o  238.131   3.5544  740.929   22.104  726.613   30.480  756.810   32.104  235.748   4.9508  240.587   5.1096 -4.839050 7.114697 
1 1 1    2    4   11 f  284.541   4.0213  1058.17   29.882  1094.23   43.475  1025.88   41.140  289.208   5.7562  280.042   5.6253 9.166382 8.048495 
1 1 1    2    4   13 o  235.386   3.5785  724.326   21.998  719.010   30.667  729.959   31.571  234.389   5.0101  236.156   5.1191 -1.766144 7.162845 
1 1 1    2    4   15 o  193.167   4.6446  488.986   23.430   0.0000   0.0000  488.986   23.430  ?   ?   193.167   4.6446 0.000000 4.644613 
1 1 1    2    4   16 o  104.930   3.9957  144.254   10.949   0.0000   0.0000  144.254   10.949  ?   ?   104.930   3.9957 0.000000 3.995677 
1 1 1    2    4   17 o  137.471   2.8786  247.262   10.334  255.734   14.553  238.644   14.678  139.676   3.9896  134.905   4.1662 4.771301 5.768377 
1 1 1    2    4   18 o   47.458   3.0449   29.605   3.7539   28.523   4.9822   31.026   5.7092   46.445   4.1514   48.394   4.5716 -1.949169 6.175260 
1 1 1    2    4   19 o   38.990   3.3984   20.069   3.4258   22.936   4.6191   16.565   5.1071   41.574   4.3175   34.991   5.7914 6.582726 7.223647 
1 1 1    2    4   20 o   86.524   4.2508   98.337   9.6051   0.0000   0.0000   98.337   9.6051  ?   ?    86.524   4.2508 0.000000 4.250823 
1 1 1    2    4   21 o   80.859   2.8632   85.639   6.0461   87.962   8.2208   82.902   8.9232   81.847   3.8461   79.284   4.3260 2.562553 5.788496 
1 1 1    2    4   22 o  136.434   4.4102  245.191   15.713   0.0000   0.0000  245.191   15.713  ?   ?   136.434   4.4102 0.000000 4.410173 
1 1 1    2    4   24 o   28.317   4.3321   10.851   3.1018   11.216   3.9831   10.289   4.9442   28.520   5.5475   27.078   6.9552 1.442070 8.896596 
1 1 1    2    4   25 o   36.215   3.7053   17.536   3.4550   19.635   4.5083   14.549   5.3783   38.107   4.6249   32.140   6.6278 5.966991 8.081967 
1 1 1    2    4   26 o   35.404   3.7846   16.844   3.4449   12.119   4.2121   26.393   5.9871   29.413   5.6892   43.881   5.3343 -14.46739 7.798789 
1 1 1    2    4   27 o   40.722   3.5957   22.280   3.7846   24.806   4.9238   18.632   5.9163   42.664   4.4864   36.068   6.5210 6.595936 7.915257 
1 1 1    2    4   28 o   57.038   5.1032   45.070   7.5213   0.0000   0.0000   45.070   7.5213  ?   ?    57.038   5.1032 0.000000 5.103243 
1 1 1    2    4   29 o   64.769   4.8075   58.215   8.0737   0.0000   0.0000   58.215   8.0737  ?   ?    64.769   4.8075 0.000000 4.807495 
1 1 1    2    4   30 o   53.418   3.6719   38.974   5.0913   43.437   7.3307   34.815   7.0763   55.282   5.1364   49.063   5.6244 6.218750 7.616851 
1 1 1    2    4   31 o   33.536   7.5321   18.009   6.4354   0.0000   0.0000   18.009   6.4354  ?   ?    33.536   7.5321 0.000000 7.532126 
1 1 1    2    5    0 o  191.906   4.2044  481.607   21.071   0.0000   0.0000  481.607   21.071  ?   ?   191.906   4.2044 0.000000 4.204390 
1 1 1    2    5    1 o  101.217   2.3148  133.840   6.1188  142.217   8.8844  126.281   8.4393  104.311   3.2614   98.292   3.2877 6.018539 4.630989 
1 1 1    2    5    2 o   94.013   2.3142  115.474   5.6819  123.930   8.2847  107.964   7.8073   97.369   3.2581   90.879   3.2896 6.489090 4.629972 
1 1 1    2    5    3 o   60.363   2.3178   47.606   3.6538   53.378   5.2864   42.327   5.0557   63.901   3.1678   56.795   3.4247 7.106297 4.665089 
1 1 1    2    5    4 o  225.259   3.3484  663.338   19.698  673.138   28.126  653.906   27.595  226.783   4.7490  223.523   4.7273 3.260818 6.700747 
1 1 1    2    5    5 o   82.007   2.3943   87.857   5.1277   91.064   7.2525   84.652   7.2510   83.470   3.3271   80.475   3.4502 2.995010 4.793012 
1 1 1    2    5    7 o  548.419   6.8973  3936.98   98.784  3954.07  140.307  3920.18  139.104  548.922   9.7875  546.576   9.7453 2.345642 13.81182 
1 1 1    2    5    8 o  328.370   4.4554  1409.30   38.207  1410.02   53.867  1408.56   54.201  328.300   6.2829  328.126   6.3252 0.1741028 8.915326 
1 1 1    2    5    9 f  230.399   4.9607  694.011   29.848   0.0000   0.0000  694.011   29.848  ?   ?   230.399   4.9607 0.000000 4.960740 
1 1 1    2    5   10 o  109.599   2.6492  156.909   7.5824  148.224   10.303  167.171   11.199  106.503   3.7044  113.103   3.7916 -6.600159 5.300805 
1 1 1    2    5   11 f   65.668   4.0054   56.577   6.8361   0.0000   0.0000   56.577   6.8361  ?   ?    65.668   4.0054 0.000000 4.005351 
1 1 1    2    5   12 o  133.305   2.8032  232.189   9.7588  228.068   13.363  236.897   14.285  132.077   3.8743  134.601   4.0638 -2.523727 5.614683 
1 1 1    2    5   13 o  247.848   3.7117  803.382   24.024  795.265   33.477  812.001   34.497  246.405   5.2024  248.969   5.3058 -2.563873 7.430746 
1 1 1    2    5   14 o  326.693   4.5141  1397.95   38.513  1432.46   55.627  1366.17   53.374  330.169   6.4514  322.474   6.3378 7.695068 9.043683 
1 1 1    2    5   15 o   51.704   2.9639   35.082   3.9854   37.374   5.3924   32.324   5.9165   53.278   3.9027   49.435   4.6370 3.843689 6.060806 
1 1 1    2    5   17 o  178.129   3.1962  415.432   14.868  431.415   21.365  400.422   20.704  181.282   4.5130  174.643   4.5396 6.638550 6.401157 
1 1 1    2    5   18 f   21.914   4.9181   6.5634   2.7455   5.3233   3.6171   8.2490   4.2170   20.119   6.2376   24.546   6.4823 -4.427372 8.996006 
1 1 1    2    5   19 o   70.733   2.8599   65.500   5.2828   64.671   7.1184   66.518   7.8818   70.098   3.9040   71.041   4.2682 -0.9432526 5.784359 
1 1 1    2    5   20 o  160.620   3.1253  338.037   13.110  352.224   18.604  324.044   18.476  163.692   4.3520  156.969   4.5072 6.722672 6.265364 
1 1 1    2    5   23 o  117.021   3.0125  179.855   9.2064  190.261   12.775  168.613   13.279  120.069   4.0742  112.900   4.5038 7.169701 6.073159 
1 1 1    2    5   24 o   84.909   2.9920   94.896   6.6346   95.457   8.8509   94.177   10.024   84.896   3.9922   84.018   4.5857 0.8779602 6.079949 
1 1 1    2    5   25 o   76.959   3.0097   78.142   6.0490   79.765   8.0579   76.047   9.1560   77.350   4.0027   75.237   4.6832 2.113533 6.160683 
1 1 1    2    5   26 o   75.717   3.0527   75.870   6.0363   78.861   8.2614   72.443   8.8414   76.665   4.1417   73.215   4.6482 3.449280 6.225657 
1 1 1    2    5   27 o   55.722   3.2802   41.493   4.7523   39.380   6.2489   44.391   7.3187   53.746   4.4933   56.815   4.9829 -3.069145 6.709610 
1 1 1    2    5   28 o   68.451   4.3112   64.015   7.6673   64.015   7.6673   0.0000   0.0000   68.451   4.3112  ?   ?  0.000000 4.311171 
1 1 1    2    5   29 o   41.363   4.0983   23.594   4.3688   27.289   6.0421   19.546   6.3244   43.694   5.4108   35.865   7.0035 7.828598 8.850194 
1 1 1    2    5   30 o   61.880   5.3167   55.006   8.5085   0.0000   0.0000   55.006   8.5085  ?   ?    61.880   5.3167 0.000000 5.316730 
1 1 1    2    6    0 o  217.417   3.2322  617.945   18.352  609.716   25.561  626.700   26.365  215.844   4.5347  218.821   4.6136 -2.976883 6.469051 
1 1 1    2    6    1 o  281.603   3.8925  1037.17   28.626  1019.86   39.716  1055.88   41.296  279.026   5.4504  283.891   5.5701 -4.864990 7.793135 
1 1 1    2    6    2 o  122.382   2.4915  195.693   7.9629  205.797   11.576  186.620   10.970  125.460   3.5333  119.473   3.5161 5.987503 4.984676 
1 1 1    2    6    3 o   71.084   2.3565   66.013   4.3746   61.179   6.0137   71.445   6.3752   68.414   3.3659   73.933   3.3019 -5.519089 4.715089 
1 1 1    2    6    5 o   87.886   2.4461  100.892   5.6142   94.340   7.7180  108.255   8.1817   84.969   3.4782   91.020   3.4420 -6.051620 4.893363 
1 1 1    2    6    6 o  153.622   2.8147  308.282   11.292  310.489   15.918  306.047   16.022  154.141   3.9543  153.033   4.0090 1.108139 5.631091 
1 1 1    2    6    7 o  334.966   4.5287  1466.55   39.615  1480.22   56.421  1453.25   55.637  336.356   6.4231  333.281   6.3923 3.075043 9.061897 
1 1 1    2    6    8 o  250.663   3.6939  821.013   24.181  794.477   33.017  851.715   35.514  246.500   5.1289  255.211   5.3286 -8.711380 7.395863 
1 1 1    2    6    9 o   68.804   2.6842   61.840   4.8231   64.633   6.7235   58.879   6.9228   70.232   3.6785   67.003   3.9741 3.229355 5.415239 
1 1 1    2    6   10 o  298.636   4.1831  1165.86   32.624  1115.31   43.789  1228.92   48.907  291.942   5.7435  306.407   6.1120 -14.46545 8.387152 
1 1 1    2    6   11 o   82.059   2.6791   87.977   5.7413   91.006   7.9887   84.741   8.2567   83.439   3.6662   80.509   3.9270 2.929352 5.372401 
1 1 1    2    6   12 o  138.944   4.1004  252.544   14.879   0.0000   0.0000  252.544   14.879  ?   ?   138.944   4.1004 0.000000 4.100439 
1 1 1    2    6   13 o  147.928   2.9066  286.085   11.229  295.807   15.934  276.493   15.827  150.333   4.0586  145.333   4.1699 5.000336 5.818965 
1 1 1    2    6   15 o   56.070   4.4358   41.490   6.4422   0.0000   0.0000   41.490   6.4422  ?   ?    56.070   4.4358 0.000000 4.435769 
1 1 1    2    6   16 o  161.995   3.1198  343.517   13.198  329.085   17.659  361.783   19.866  158.384   4.2693  166.008   4.5824 -7.623566 6.263032 
1 1 1    2    6   17 o   49.819   3.1120   32.625   4.0285   28.492   5.2350   38.625   6.3084   46.382   4.3735   54.045   4.5108 -7.662807 6.282929 
1 1 1    2    6   18 o  129.739   2.9381  220.385   9.9548  229.132   13.937  211.275   14.224  132.129   4.0390  126.834   4.2942 5.295120 5.895229 
1 1 1    2    6   19 o   56.218   3.0439   41.519   4.4522   44.110   6.0094   38.367   6.6288   57.827   4.0039   53.790   4.7683 4.036453 6.226403 
1 1 1    2    6   21 o   48.463   3.4170   30.986   4.2969   25.972   5.4834   38.963   6.9164   44.101   4.8407   54.097   4.9505 -9.996548 6.923914 
1 1 1    2    6   22 o   29.959   4.5154   12.113   3.4230   10.870   4.3530   14.127   5.5411   28.027   6.1188   31.882   6.8587 -3.854729 9.191350 
1 1 1    2    6   23 o   50.920   3.2853   34.279   4.3454   33.571   5.5120   35.441   7.0634   50.182   4.2458   51.270   5.3544 -1.087902 6.833433 
1 1 1    2    6   24 o   40.115   3.7070   21.486   3.8395   23.428   4.9154   18.447   6.1495   41.666   4.5936   36.225   6.7486 5.441147 8.163588 
1 1 1    2    6   25 o   47.412   3.4277   29.951   4.2155   29.705   5.4854   30.307   6.5882   46.866   4.5387   46.984   5.4718 -0.1186218 7.109209 
1 1 1    2    6   26 o   77.184   3.0340   79.012   6.1156   77.414   8.2440   80.967   9.1198   75.769   4.1825   77.278   4.5388 -1.508736 6.172060 
1 1 1    2    6   27 o   36.039   4.1059   17.764   3.7953   22.412   5.2139   12.526   5.5352   40.074   5.0974   28.842   7.3326 11.23141 8.930268 
1 1 1    2    6   28 o   20.926   5.8774   6.4183   3.3444   6.9339   4.3902   5.7053   5.1622   21.661   6.8942   20.451   7.4504 1.210320 10.15078 
1 1 1    2    6   29 o   17.611   6.0790   4.3407   3.3958   5.5182   4.5692   2.8879   5.0753   19.659   7.0297   17.328   7.0790 2.330719 9.976414 
1 1 1    2    6   30 o   32.322   5.1680   15.189   4.2153   23.084   6.0103   7.5468   5.9136   39.293   6.0514   22.020   7.9815 17.27315 10.01619 
1 1 1    2    7    0 o  168.004   2.8088  368.816   12.323  367.857   17.357  369.791   17.500  167.726   3.9627  168.165   3.9847 -0.4389648 5.619677 
1 1 1    2    7    1 o  106.344   2.4148  147.741   6.7065  145.529   9.3555  150.079   9.6189  105.521   3.3950  107.156   3.4373 -1.635597 4.831213 
1 1 1    2    7    3 o  252.233   3.6429  831.426   23.996  820.927   33.437  842.575   34.457  250.536   5.1105  253.811   5.1985 -3.274643 7.289798 
1 1 1    2    7    4 o  171.633   2.9451  384.830   13.200  369.036   18.015  403.143   19.398  168.038   4.1052  175.627   4.2294 -7.588806 5.894088 
1 1 1    2    7    5 o  253.614   3.6992  840.427   24.501  815.496   33.557  868.891   35.856  249.746   5.1450  257.781   5.3262 -8.034622 7.405385 
1 1 1    2    7    6 o  264.297   3.8188  912.771   26.358  923.727   37.620  902.207   36.941  265.782   5.4200  262.670   5.3853 3.111816 7.640553 
1 1 1    2    7    7 o  296.561   4.1466  1149.44   32.115  1139.26   44.838  1160.17   46.018  295.115   5.8179  297.802   5.9171 -2.686737 8.298158 
1 1 1    2    7    8 o   89.703   2.6635  105.114   6.2396  105.190   8.5627  105.028   9.1110   89.719   3.6545   89.646   3.8917 0.7373810E-01 5.338633 
1 1 1    2    7    9 o  187.290   3.1587  458.335   15.450  443.982   21.019  475.203   22.786  184.278   4.3675  190.635   4.5770 -6.357285 6.326479 
1 1 1    2    7   10 o   13.101   5.1545   1.2573   2.5866   5.4197   3.4791  -3.8865   3.8676   20.261   6.0858   11.274   5.2736 8.986740 8.052790 
1 1 1    2    7   11 o   47.833   3.0837   30.030   3.8315   33.791   5.2182   25.630   5.6440   50.673   3.9752   43.962   5.0052 6.710026 6.391696 
1 1 1    2    7   12 o   51.689   3.0054   35.050   4.0394   33.984   5.3686   36.440   6.1326   50.793   4.0817   52.559   4.5116 -1.766315 6.084030 
1 1 1    2    7   13 o  410.211   5.4231  2209.07   58.096  2257.08   83.850  2164.75   80.569  413.484   7.7652  405.021   7.6172 8.462585 10.87746 
1 1 1    2    7   14 o  195.378   3.2959  499.660   16.817  509.795   23.820  489.588   23.746  197.118   4.6272  193.155   4.7075 3.962280 6.600873 
1 1 1    2    7   15 f  174.708   3.1752  399.576   14.487  401.590   20.150  397.421   20.843  174.941   4.4105  173.996   4.5869 0.9454346 6.363374 
1 1 1    2    7   16 o   78.443   2.8398   80.534   5.8175   80.162   7.8109   80.996   8.7180   78.189   3.8253   78.440   4.2720 -0.2509766 5.734306 
1 1 1    2    7   17 o   14.055   6.1644  -1.0367   4.3378   0.0000   0.0000  -1.0367   4.3378  ?   ?    14.055   6.1644 0.000000 6.164409 
1 1 1    2    7   19 o   43.262   3.4710   24.707   3.8885   22.037   5.0599   28.558   6.0774   40.616   4.8673   46.263   5.1159 -5.646637 7.061334 
1 1 1    2    7   20 o   28.550   4.4993   10.995   3.2435   14.802   4.2893   5.9106   4.9567   33.097   5.1285   21.720   7.3479 11.37664 8.960598 
1 1 1    2    7   21 o   59.841   3.1905   47.149   4.9681   47.606   6.4863   46.501   7.7273   59.957   4.1684   59.058   5.0590 0.8989410 6.555094 
1 1 1    2    7   22 o   39.525   3.7176   20.772   3.7922   21.877   4.9825   19.250   5.8466   40.333   4.8262   37.441   6.1962 2.891834 7.853955 
1 1 1    2    7   23 o   24.618   5.0098   8.3816   3.1112   5.2083   3.8174   14.659   5.3692   19.818   6.4409   32.305   6.5875 -12.48684 9.213078 
1 1 1    2    7   24 o   72.290   3.0208   68.996   5.7028   70.833   7.6165   66.651   8.6034   72.835   4.0198   70.356   4.7097 2.478874 6.191905 
1 1 1    2    7   25 o   49.350   3.4910   32.546   4.4702   32.924   5.8268   32.004   6.9690   49.237   4.5843   48.062   5.6609 1.174625 7.284276 
1 1 1    2    7   26 f   21.539   5.2234   6.6190   2.9079   2.6150   3.4654   16.147   5.3457   15.752   6.0293   33.422   6.3569 -17.67000 8.761426 
1 1 1    2    7   27 o   16.998   5.6228   3.9631   2.9045   6.3790   4.0484   1.4006   4.1694   20.939   6.6156   15.237   6.3390 5.702567 9.162387 
1 1 1    2    7   28 o   27.230   5.3793   10.791   3.6897   8.4674   5.0075   13.551   5.4576   23.405   7.3527   29.563   7.1477 -6.157902 10.25440 
1 1 1    2    7   29 o   18.901   6.1632   5.2915   3.4942   5.9911   4.6647   4.3969   5.2743   20.092   7.1114   18.712   7.3611 1.379480 10.23509 
1 1 1    2    8    1 o   79.381   3.4774   82.335   7.2088   0.0000   0.0000   82.335   7.2088  ?   ?    79.381   3.4774 0.000000 3.477376 
1 1 1    2    8    2 o  518.063   6.5431  3512.23   88.523  3547.42  126.619  3478.59  123.810  520.065   9.3228  515.023   9.2052 5.041443 13.10158 
1 1 1    2    8    3 o  377.673   4.9806  1864.76   49.124  1868.99   69.573  1860.55   69.371  377.871   7.0502  377.017   7.0457 0.8537903 9.967330 
1 1 1    2    8    4 o  139.337   2.7721  253.607   10.087  252.785   14.072  254.475   14.467  139.086   3.8742  139.548   3.9697 -0.4615631 5.546895 
1 1 1    2    8    5 o  279.702   3.9837  1022.38   29.099  1001.05   40.154  1045.97   42.230  276.662   5.5575  282.788   5.7183 -6.125946 7.974005 
1 1 1    2    8    6 f  191.392   3.1887  478.582   15.938  481.003   22.474  476.133   22.605  191.822   4.4864  190.846   4.5356 0.9758759 6.379553 
1 1 1    2    8    8 o  237.212   3.5930  735.418   22.258  726.022   30.941  745.496   32.043  235.588   5.0290  238.717   5.1400 -3.129059 7.190972 
1 1 1    2    8    9 o  111.519   2.7763  162.499   8.0856  162.995   11.163  161.952   11.727  111.655   3.8283  111.290   4.0351 0.3657608 5.562204 
1 1 1    2    8   10 o  244.428   3.6899  781.325   23.554  764.420   32.380  800.322   34.325  241.596   5.1321  247.177   5.3176 -5.581314 7.390174 
1 1 1    2    8   11 o  152.851   2.9843  305.466   11.912  302.088   16.470  309.171   17.251  151.911   4.1515  153.668   4.2987 -1.756729 5.976044 
1 1 1    2    8   12 o  185.301   3.2001  449.201   15.486  461.625   22.064  437.137   21.741  187.673   4.5018  182.619   4.5587 5.054245 6.406856 
1 1 1    2    8   13 o   83.642   2.7908   91.511   6.0960   91.696   8.3826   91.303   8.8812   83.662   3.8367   83.464   4.0745 0.1971741 5.596598 
1 1 1    2    8   14 o  106.018   2.7680  147.050   7.6638  143.878   10.488  150.683   11.226  104.775   3.8331  107.205   4.0097 -2.430420 5.547107 
1 1 1    2    8   15 o   46.603   3.1946   28.574   3.8646   31.490   5.1195   24.712   5.8924   48.829   4.0513   43.003   5.3635 5.826130 6.721641 
1 1 1    2    8   17 o   36.431   4.8620   17.770   4.5102   17.770   4.5102   0.0000   0.0000   36.431   4.8620  ?   ?  0.000000 4.861969 
1 1 1    2    8   18 o   30.642   4.3650   12.590   3.3942   11.076   4.4123   14.784   5.3124   28.395   6.1297   32.852   6.4221 -4.456863 8.877868 
1 1 1    2    8   19 o   96.801   2.9453  122.822   7.4456  128.288   10.277  116.784   10.802   98.775   3.9839   94.172   4.3923 4.603302 5.929933 
1 1 1    2    8   20 o   91.660   2.9702  110.205   7.1100  112.672   9.7453  107.398   10.396   92.503   4.0341   90.239   4.4115 2.264404 5.977896 
1 1 1    2    8   21 o   37.139   3.8139   18.366   3.6466   20.403   4.7232   15.360   5.7375   38.973   4.7382   33.228   6.8398 5.744320 8.320658 
1 1 1    2    8   22 o   41.964   3.7184   23.451   4.0328   29.836   5.4004   15.402   6.0637   47.195   4.4336   33.000   7.2354 14.19473 8.485712 
1 1 1    2    8   23 o   68.186   3.1153   61.386   5.5474   51.697   6.8758   79.452   9.3893   62.140   4.2628   76.905   4.6976 -14.76443 6.343397 
1 1 1    2    8   24 o   68.408   3.1598   61.977   5.6449   66.330   7.6840   56.873   8.3201   70.273   4.2063   64.697   4.9621 5.575264 6.505076 
1 1 1    2    8   25 o   65.409   3.2471   56.952   5.5466   57.933   7.3479   55.651   8.4564   65.361   4.3293   63.578   5.1370 1.782173 6.718015 
1 1 1    2    8   26 o   40.837   4.0079   22.761   4.2193   18.139   5.4088   29.943   6.7433   35.442   6.0615   45.918   5.7494 -10.47585 8.354483 
1 1 1    2    8   27 o   39.129   4.1079   21.107   4.1351   23.009   5.7803   19.114   5.9179   39.948   5.7024   35.817   6.5689 4.131828 8.698757 
1 1 1    2    8   28 o   44.841   3.9683   27.816   4.5990   31.726   6.7292   24.389   6.3001   46.645   5.6385   40.442   6.1597 6.203442 8.350749 
1 1 1    2    8   29 o   38.430   4.6218   21.034   4.5455   24.936   6.5367   17.380   6.3252   40.453   6.4004   32.708   7.5570 7.745697 9.903218 
1 1 1    2    9    0 f  361.862   4.7901  1711.75   45.267  1665.50   62.002  1764.54   66.242  356.754   6.6549  367.176   6.9081 -10.42270 9.592215 
1 1 1    2    9    1 o  121.853   2.6273  193.949   8.3608  192.338   11.670  195.649   11.984  121.326   3.6832  122.365   3.7503 -1.038445 5.256449 
1 1 1    2    9    2 o   34.939   3.2192   16.084   2.9043   14.459   4.0313   17.837   4.1877   32.908   4.8349   36.670   4.4650 -3.762409 6.581272 
1 1 1    2    9    3 o  314.910   4.3314  1296.19   35.621  1314.01   50.960  1279.16   49.812  316.907   6.1575  312.682   6.1001 4.224609 8.667495 
1 1 1    2    9    4 o  212.222   4.7914  588.848   26.555   0.0000   0.0000  588.848   26.555  ?   ?   212.222   4.7914 0.000000 4.791393 
1 1 1    2    9    5 o  151.438   4.1872  299.775   16.560   0.0000   0.0000  299.775   16.560  ?   ?   151.438   4.1872 0.000000 4.187225 
1 1 1    2    9    6 o  204.741   3.3248  547.771   17.777  554.104   25.254  541.549   25.029  205.845   4.6978  203.499   4.7096 2.346146 6.652033 
1 1 1    2    9    7 o  106.140   2.7627  147.191   7.6579  152.137   10.799  142.188   10.861  107.879   3.8332  104.287   3.9879 3.591919 5.531410 
1 1 1    2    9    8 o   46.309   3.2056   28.163   3.8528   25.106   5.2146   31.840   5.7175   43.556   4.6565   49.126   4.5068 -5.570385 6.480326 
1 1 1    2    9    9 o  178.725   3.1706  417.610   14.798  415.920   20.762  419.354   21.098  178.255   4.4599  178.984   4.5138 -0.7290649 6.345497 
1 1 1    2    9   10 o  449.281   5.8698  2649.76   68.871  2673.48   98.076  2626.67   96.736  450.073   8.3442  446.139   8.3028 3.933990 11.77121 
1 1 1    2    9   11 o   33.852   3.6721   15.178   3.1943   15.414   4.2415   14.868   4.8552   33.930   4.9311   33.158   5.8191 0.7715416 7.627466 
1 1 1    2    9   12 o   47.595   3.1951   29.781   3.9483   29.117   5.2747   30.628   5.9542   46.920   4.3543   48.067   4.8078 -1.146854 6.486522 
1 1 1    2    9   13 o   49.046   3.1061   31.614   3.9579   31.291   5.3432   32.007   5.8916   48.657   4.2475   49.158   4.6443 -0.5004005 6.293771 
1 1 1    2    9   16 o   98.006   2.8809  125.774   7.3735  129.281   10.063  121.709   10.836   99.250   3.8823   96.242   4.3112 3.007309 5.801577 
1 1 1    2    9   17 o   46.223   3.4020   28.169   4.0779   29.575   5.3032   26.134   6.3785   47.230   4.3484   44.127   5.6659 3.103191 7.142205 
1 1 1    2    9   18 f   93.694   2.9855  115.070   7.3049  113.192   9.8226  117.395   10.927   92.776   4.0541   94.417   4.4315 -1.641708 6.006194 
1 1 1    2    9   19 o  196.625   3.4759  507.899   17.848  512.998   24.960  502.563   25.533  197.045   4.8504  194.952   5.0151 2.093262 6.976987 
1 1 1    2    9   20 o   36.276   3.8382   17.529   3.5810   18.087   4.7284   16.780   5.4835   36.591   5.0857   34.936   6.2392 1.655102 8.049299 
1 1 1    2    9   21 o   20.246   5.4247   5.6718   2.9262   3.7484   3.7072   8.8502   4.7657   17.806   6.3357   25.143   7.0001 -7.336779 9.441501 
1 1 1    2    9   22 o   27.489   4.6691   10.362   3.2320   12.819   4.1670   6.6520   5.1202   30.424   5.4444   22.330   7.4685 8.093838 9.242321 
1 1 1    2    9   23 o   38.979   3.8282   20.415   3.8466   20.099   4.9607   20.891   6.0917   38.268   5.0901   38.570   6.2625 -0.3025627 8.070220 
1 1 1    2    9   24 f   74.223   3.1572   73.181   6.1198   68.800   7.9065   79.729   9.6653   71.354   4.2625   76.448   4.8666 -5.093216 6.469302 
1 1 1    2    9   25 f   23.548   5.4764   7.9870   3.3041   9.2386   4.3913   6.3538   5.0163   24.981   6.6234   21.317   7.3867 3.664225 9.921351 
1 1 1    2    9   26 o   50.369   5.6244   36.159   7.2720   0.0000   0.0000   36.159   7.2720  ?   ?    50.369   5.6244 0.000000 5.624438 
1 1 1    2   10    0 o  402.426   5.2584  2117.85   55.263  2125.56   78.410  2110.24   77.901  402.850   7.4530  401.399   7.4315 1.450500 10.52493 
1 1 1    2   10    1 o  497.597   6.3310  3240.46   82.270  3243.41  116.376  3237.50  116.318  497.257   8.9617  496.804   8.9654 0.4535217 12.67634 
1 1 1    2   10    2 f  357.337   4.7865  1669.58   44.667  1644.61   61.986  1696.56   64.422  354.425   6.6969  359.956   6.8532 -5.531586 9.581991 
1 1 1    2   10    3 o  227.844   3.5227  678.392   20.961  690.510   29.972  666.794   29.324  229.779   4.9948  225.800   4.9728 3.978882 7.048153 
1 1 1    2   10    4 o   92.085   2.7541  110.781   6.6230  111.410   9.2149  110.109   9.5256   92.323   3.8219   91.779   3.9742 0.5446701 5.513776 
1 1 1    2   10    5 o  381.812   5.0772  1907.37   50.626  1923.88   72.153  1891.36   71.051  383.070   7.2124  379.830   7.1628 3.240448 10.16492 
1 1 1    2   10    6 o   96.651   2.7923  122.064   7.0480  123.431   9.8370  120.623   10.103   97.158   3.8769   96.041   4.0281 1.116943 5.590751 
1 1 1    2   10    7 o  236.302   5.2257  731.373   32.248   0.0000   0.0000  731.373   32.248  ?   ?   236.302   5.2257 0.000000 5.225659 
1 1 1    2   10    9 o   66.318   4.0586   57.804   6.9954   57.804   6.9954   0.0000   0.0000   66.318   4.0586  ?   ?  0.000000 4.058641 
1 1 1    2   10   10 o   89.202   2.8357  104.072   6.6057  106.601   9.2267  101.412   9.4616   90.212   3.9164   87.974   4.1183 2.237709 5.683194 
1 1 1    2   10   11 o  258.586   3.8937  876.313   26.294  885.112   37.430  867.740   36.946  259.402   5.5252  256.849   5.5080 2.552551 7.801657 
1 1 1    2   10   14 o  128.814   2.9497  217.272   9.9229  217.390   13.743  217.144   14.343  128.684   4.0893  128.580   4.2714 0.1040192 5.913282 
1 1 1    2   10   15 o   46.007   3.2709   27.878   3.9042   25.379   5.1428   31.277   5.9982   43.696   4.5746   48.519   4.7966 -4.823185 6.628300 
1 1 1    2   10   16 o   75.037   3.0016   73.771   5.8820   76.573   7.9069   70.298   8.8016   76.249   3.9846   72.934   4.6451 3.314560 6.120021 
1 1 1    2   10   17 o   87.425   2.9814  100.187   6.8069   91.647   8.8645  112.460   10.626   83.478   4.0662   92.415   4.4029 -8.937569 5.993265 
1 1 1    2   10   18 o   14.636   6.1745   0.3484   4.0406   0.0000   0.0000   0.3484   4.0406  ?   ?    14.636   6.1745 0.000000 6.174466 
1 1 1    2   10   19 o  142.037   3.1716  265.058   11.765  259.879   15.956  271.227   17.416  140.261   4.3559  143.173   4.6578 -2.911484 6.377246 
1 1 1    2   10   20 o  107.982   3.0443  153.380   8.5848  149.709   11.500  158.002   12.903  106.350   4.1405  109.111   4.5281 -2.761307 6.135761 
1 1 1    2   10   21 o   88.903   3.0379  104.225   7.0533  107.107   9.5547  100.774   10.456   89.774   4.0754   86.744   4.6323 3.029762 6.169865 
1 1 1    2   10   22 o   9.2710   4.2107  -1.2505   2.2189  -0.5181   2.6762  -2.8615   3.9690   11.049   4.8441   11.874   5.4810 -0.8246841 7.314803 
1 1 1    2   10   23 f   55.050   3.4114   40.478   4.8802   40.564   6.4006   40.358   7.5422   54.649   4.5255   54.068   5.4143 0.5813332 7.056519 
1 1 1    2   10   24 o   26.007   5.3014   9.6406   3.4785   10.519   4.5238   8.3704   5.4407   26.723   6.5363   23.829   7.6844 2.893484 10.08826 
1 1 1    2   10   25 o   25.222   5.2648   9.1671   3.3558   7.3618   4.2706   12.081   5.4257   22.236   6.7570   28.048   7.3270 -5.811640 9.967025 
1 1 1    2   10   27 o   17.253   6.0588   4.2039   3.3803   5.0081   4.4709   3.1307   5.1646   18.791   6.9202   17.393   7.1274 1.398169 9.934238 
1 1 1    2   11    0 o  276.656   5.6028  1001.53   40.480   0.0000   0.0000  1001.53   40.480  ?   ?   276.656   5.6028 0.000000 5.602812 
1 1 1    2   11    1 o  170.762   3.0275  381.006   13.501  406.168   19.837  359.289   18.428  176.252   4.3096  165.771   4.2568 10.48042 6.057491 
1 1 1    2   11    2 o  245.566   3.6656  788.217   23.508  797.274   33.472  779.401   33.022  246.845   5.1924  244.064   5.1809 2.781509 7.335013 
1 1 1    2   11    3 o   49.754   3.1851   32.483   4.1168   33.566   5.6040   31.214   6.0675   50.480   4.2917   48.605   4.8447 1.875111 6.472187 
1 1 1    2   11    4 o  367.095   4.9272  1763.78   47.236  1792.76   67.909  1736.62   65.747  369.645   7.0348  363.841   6.9194 5.804413 9.867400 
1 1 1    2   11    5 o  100.093   3.9813  131.059   10.407   0.0000   0.0000  131.059   10.407  ?   ?   100.093   3.9813 0.000000 3.981288 
1 1 1    2   11    6 o   83.811   2.8195   91.821   6.1711   98.359   8.7327   85.299   8.7219   86.703   3.8567   80.622   4.1567 6.081070 5.670287 
1 1 1    2   11    7 o  149.405   2.9803  291.891   11.629  296.981   16.435  286.788   16.455  150.598   4.1790  147.983   4.2579 2.614914 5.966014 
1 1 1    2   11    8 o  281.406   4.0917  1037.39   30.070  1038.67   42.461  1036.09   42.589  281.127   5.7835  280.770   5.8084 0.3572083 8.196752 
1 1 1    2   11    9 o  274.571   4.0427  988.052   28.988  1031.13   42.549  950.739   39.600  279.939   5.8201  268.868   5.6398 11.07126 8.104402 
1 1 1    2   11   12 o   85.810   2.9179   96.399   6.5389   99.089   9.0893   93.514   9.4142   86.899   4.0052   84.281   4.2914 2.617859 5.870050 
1 1 1    2   11   13 f   84.594   2.9094   93.703   6.4275   92.976   8.7734   94.545   9.4432   84.161   3.9917   84.729   4.2815 -0.5676193 5.853685 
1 1 1    2   11   14 o   55.732   3.2110   40.839   4.6536   35.249   6.0914   48.676   7.2121   51.568   4.5705   60.661   4.5865 -9.093090 6.474946 
1 1 1    2   11   15 o   49.743   3.3946   32.602   4.3834   34.338   5.9830   30.591   6.4404   50.880   4.5508   47.874   5.2367 3.006180 6.937788 
1 1 1    2   11   16 o   63.749   3.1276   53.296   5.2068   47.810   6.8037   61.052   8.0892   60.101   4.3645   67.910   4.5881 -7.809166 6.332416 
1 1 1    2   11   17 o   84.131   3.0310   92.856   6.6593  100.252   9.2084   84.748   9.6421   87.258   4.0409   79.994   4.6354 7.264496 6.149448 
1 1 1    2   11   18 o   21.242   5.6708   6.2183   3.2048   6.5342   4.1628   5.7587   5.0217   21.977   6.6695   21.496   7.3939 0.4809875 9.957532 
1 1 1    2   11   19 o   35.703   3.9571   17.050   3.6275   21.197   4.9152   12.090   5.3759   39.644   4.8486   29.285   7.1023 10.35879 8.599555 
1 1 1    2   11   20 o   54.735   3.2937   39.708   4.6861   40.330   6.1268   38.831   7.2743   54.877   4.3098   53.512   5.2739 1.365276 6.810873 
1 1 1    2   11   21 o  104.699   3.1209  144.968   8.5332  141.650   11.290  149.388   13.033  102.968   4.1984  105.420   4.7339 -2.451591 6.327432 
1 1 1    2   11   22 o   31.352   4.4809   13.491   3.5645   15.065   4.6025   11.130   5.6347   32.761   5.5794   27.469   7.5987 5.292732 9.427019 
1 1 1    2   11   23 o   61.227   3.3725   50.232   5.3717   51.992   7.1594   47.966   8.1253   61.705   4.4733   58.702   5.3592 3.002430 6.980807 
1 1 1    2   11   24 o   44.071   12.319   36.495   14.730   0.0000   0.0000   36.495   14.730  ?   ?    44.071   12.319 0.000000 12.31935 
1 1 1    2   11   25 o   26.094   7.0801   10.580   4.9476   9.5205   6.2968   12.289   7.9986   24.501   8.2818   27.073   9.3305 -2.572428 12.47585 
1 1 1    2   11   26 o   10.762   4.9241  -1.5280   3.1064  -3.8460   4.1370   1.4683   4.7035   11.199   5.3046   15.551   6.6158 -4.352019 8.479872 
1 1 1    2   12    0 o   38.419   3.6217   19.468   3.5909   14.054   5.0424   25.038   5.1148   32.207   6.2203   43.508   4.5698 -11.30133 7.718545 
1 1 1    2   12    1 o  125.761   2.7914  206.685   9.1678  196.677   12.471  218.452   13.523  122.632   3.8942  129.236   4.0067 -6.604584 5.587348 
1 1 1    2   12    2 f  106.686   2.7757  148.751   7.7336  154.022   10.939  143.483   10.935  108.515   3.8601  104.730   3.9980 3.784935 5.557356 
1 1 1    2   12    3 o   90.622   2.7836  107.341   6.5877  104.422   9.1078  110.543   9.5401   89.339   3.9037   91.916   3.9744 -2.577698 5.570888 
1 1 1    2   12    4 o   99.337   2.7705  128.997   7.1874  124.380   9.8423  134.272   10.521   97.492   3.8658  101.288   3.9773 -3.796082 5.546422 
1 1 1    2   12    5 o   89.580   2.7808  104.919   6.5054  106.997   9.0611  102.708   9.3454   90.410   3.8377   88.568   4.0404 1.842407 5.572527 
1 1 1    2   12    6 o   91.784   2.7864  110.167   6.6789  113.605   9.3394  106.570   9.5550   93.141   3.8396   90.197   4.0564 2.944992 5.585421 
1 1 1    2   12    7 o   61.753   4.3272   50.245   6.9344   0.0000   0.0000   50.245   6.9344  ?   ?    61.753   4.3272 0.000000 4.327232 
1 1 1    2   12   10 o  179.815   3.2638  423.524   15.326  432.306   21.806  414.950   21.546  181.389   4.6033  177.701   4.6429 3.687836 6.538074 
1 1 1    2   12   11 o   57.344   3.1725   43.206   4.7324   46.601   6.5922   39.596   6.7979   59.416   4.2771   54.659   4.8114 4.756592 6.437627 
1 1 1    2   12   12 o  104.050   2.9508  141.788   8.0182  145.140   11.135  138.178   11.555  105.134   4.0558  102.543   4.3149 2.590538 5.921806 
1 1 1    2   12   13 o   32.450   4.2168   14.067   3.4890   11.563   4.5128   17.790   5.5012   29.024   6.1452   36.204   6.0305 -7.180334 8.609925 
1 1 1    2   12   14 o   54.020   3.3872   38.428   4.7543   43.673   6.5256   32.495   6.9408   57.448   4.3827   49.297   5.4843 8.151649 7.020392 
1 1 1    2   12   15 o  137.758   4.5809  250.203   16.480   0.0000   0.0000  250.203   16.480  ?   ?   137.758   4.5809 0.000000 4.580913 
1 1 1    2   12   16 o   49.820   3.3905   32.754   4.3850   32.614   5.8986   32.928   6.5559   49.491   4.6171   49.619   5.1336 -0.1272278 6.904424 
1 1 1    2   12   17 o   13.834   5.2748   1.7870   2.6460   1.6189   3.2519   2.1163   4.5518   14.598   5.7680   17.048   6.7963 -2.450802 8.913986 
1 1 1    2   12   18 o   89.058   4.2714  105.102   9.9343  105.102   9.9343   0.0000   0.0000   89.058   4.2714  ?   ?  0.000000 4.271431 
1 1 1    2   12   19 o   80.859   3.1142   86.266   6.5761   80.094   8.5787   95.061   10.240   77.455   4.2574   84.216   4.6745 -6.760979 6.322730 
1 1 1    2   12   20 o   49.478   4.5827   33.111   5.8543   33.111   5.8543   0.0000   0.0000   49.478   4.5827  ?   ?  0.000000 4.582731 
1 1 1    2   12   21 o   38.420   4.0579   19.990   4.0099   22.865   5.3077   16.167   6.1206   40.718   5.1036   33.251   7.2527 7.467075 8.868394 
1 1 1    2   12   22 o   16.704   5.6258   3.7191   2.9055   3.4316   3.8666   4.0921   4.4035   17.145   6.4118   18.399   6.8501 -1.254421 9.382726 
1 1 1    2   12   24 o   13.029   5.4138   0.9854   3.0360   1.9855   3.9185  -0.5165   4.8019   15.312   6.2337   14.397   6.3923 0.9147158 8.928643 
1 1 1    2   12   25 o   37.117   4.6868   19.629   4.4417   29.335   6.4791   11.022   6.1010   44.653   5.6851   25.694   8.1218 18.95868 9.913792 
1 1 1    2   12   26 o   40.948   4.3737   23.767   4.6048   24.024   6.2504   23.462   6.8098   39.655   6.2419   38.448   7.0416 1.206741 9.409847 
1 1 1    2   13    0 o  217.970   3.4568  621.464   19.678  602.623   27.178  642.223   28.528  214.460   4.8526  221.381   4.9344 -6.921234 6.920687 
1 1 1    2   13    1 o  201.673   3.3222  532.000   17.497  508.694   23.806  559.384   25.805  197.047   4.6262  206.608   4.7825 -9.560852 6.653893 
1 1 1    2   13    2 o   74.085   2.8160   71.765   5.4482   71.871   7.6365   71.655   7.7753   73.985   3.9668   73.866   4.0461 0.1197815 5.666219 
1 1 1    2   13    3 o  120.398   2.8372  189.568   8.9207  192.442   12.532  186.616   12.701  121.221   3.9588  119.361   4.0745 1.859634 5.681005 
1 1 1    2   13    4 o   79.980   2.7850   83.663   5.8169   86.668   8.1906   80.604   8.2627   81.343   3.8557   78.329   4.0531 3.013710 5.594111 
1 1 1    2   13    5 o   74.738   4.2278   73.472   8.2179   0.0000   0.0000   73.472   8.2179  ?   ?    74.738   4.2278 0.000000 4.227752 
1 1 1    2   13    7 o  167.592   4.1788  368.490   18.289  377.041   25.894  359.978   25.836  169.139   5.8623  165.234   5.9873 3.904434 8.379348 
1 1 1    2   13    8 o   52.355   3.1317   36.021   4.2622   34.471   5.6993   37.988   6.4202   51.062   4.3143   53.574   4.6345 -2.511417 6.331778 
1 1 1    2   13    9 o   82.081   2.9143   88.211   6.2470   95.479   8.7661   80.712   8.9047   85.302   3.9351   78.263   4.3743 7.038681 5.883818 
1 1 1    2   13   10 f  128.594   2.9908  216.581   10.044  213.856   13.845  219.609   14.593  127.604   4.1545  129.277   4.3225 -1.673920 5.995370 
1 1 1    2   13   11 o   23.050   5.1966   7.2788   3.0534   11.289   4.1808   2.6953   4.4699   28.733   5.7720   17.642   6.8228 11.09131 8.936804 
1 1 1    2   13   12 o   55.104   3.3030   39.956   4.7313   40.593   6.4582   39.218   6.9509   55.362   4.5060   54.330   4.9535 1.031944 6.696341 
1 1 1    2   13   13 o  163.109   3.2180  348.924   13.708  336.585   18.552  363.759   20.342  159.881   4.4432  166.131   4.6887 -6.250137 6.459593 
1 1 1    2   13   14 o   64.002   3.2243   53.896   5.3719   55.533   7.2091   51.851   8.0550   64.785   4.2852   62.444   4.9809 2.340412 6.570601 
1 1 1    2   13   15 o   21.039   5.7889   6.0716   3.2806   8.2702   4.3689   3.2296   4.9674   24.464   6.6596   18.720   7.2057 5.743950 9.811860 
1 1 1    2   13   16 o   54.893   3.6009   39.853   5.1334   41.805   6.9035   37.438   7.6775   55.964   4.7691   52.697   5.6679 3.266544 7.407367 
1 1 1    2   13   17 o   29.928   4.8166   12.209   3.6368   13.546   4.8660   10.517   5.4740   31.196   6.1913   27.284   7.4657 3.911919 9.698918 
1 1 1    2   13   18 o   70.374   3.2177   65.417   5.9135   61.434   7.7230   71.061   9.1940   67.733   4.3897   72.661   4.8733 -4.928345 6.558891 
1 1 1    2   13   19 o   30.653   4.5307   12.858   3.5176   16.281   4.5533   7.7910   5.5397   34.325   5.2461   23.670   7.7622 10.65428 9.368788 
1 1 1    2   13   20 o   47.462   3.5147   30.170   4.3254   28.852   5.5826   32.149   6.8417   45.951   4.7191   48.141   5.5432 -2.189602 7.279918 
1 1 1    2   13   22 o   42.617   3.7839   24.741   4.1675   26.138   5.4917   22.843   6.3993   43.194   4.9583   39.466   6.4304 3.727955 8.120009 
1 1 1    2   13   23 o   36.267   6.4203   19.641   5.8582   19.641   5.8582   0.0000   0.0000   36.267   6.4203  ?   ?  0.000000 6.420321 
1 1 1    2   13   24 o   32.648   5.1775   15.521   4.2670   16.032   6.0498   15.016   6.0193   31.523   7.4642   30.362   7.6071 1.161518 10.65746 
1 1 1    2   13   25 o   27.614   5.8953   11.657   4.1221   5.4418   5.5668   19.202   6.1333   19.551   7.5992   34.692   7.0109 -15.14126 10.33926 
1 1 1    2   14    0 o  117.808   2.7620  181.514   8.4975  172.727   11.654  191.489   12.417  114.830   3.8863  120.902   3.9325 -6.071510 5.528845 
1 1 1    2   14    1 o   23.703   4.7501   7.6340   2.8379   11.219   3.9983   3.9945   4.0287   28.738   5.5283   18.672   6.6089 10.06544 8.616225 
1 1 1    2   14    2 o  102.587   2.8084  137.678   7.5240  131.247   10.336  144.926   10.973  100.071   3.9552  105.152   3.9959 -5.081505 5.622376 
1 1 1    2   14    3 o   31.106   3.9891   12.891   3.1659   11.905   4.3993   13.951   4.5595   29.551   5.9070   32.095   5.6459 -2.544098 8.171221 
1 1 1    2   14    5 o  149.320   3.0520  291.900   11.901  285.774   16.516  298.516   17.165  147.558   4.2861  150.798   4.3586 -3.240540 6.112919 
1 1 1    2   14    6 o   80.816   4.1925   85.957   8.8180   0.0000   0.0000   85.957   8.8180  ?   ?    80.816   4.1925 0.000000 4.192499 
1 1 1    2   14    7 o  114.913   2.9084  172.895   8.7281  172.811   12.080  172.986   12.625  114.742   4.0313  114.773   4.2121 -0.3077698E-01 5.830353 
1 1 1    2   14    8 o   57.011   3.2061   42.722   4.7540   42.765   6.4840   42.671   6.9909   56.875   4.3997   56.752   4.7609 0.1231232 6.482554 
1 1 1    2   14    9 o   73.831   3.0299   71.412   5.8421   68.002   7.9718   75.367   8.5862   71.806   4.2703   75.591   4.3681 -3.784927 6.108668 
1 1 1    2   14   10 o   38.535   3.8107   19.684   3.7846   22.509   5.3436   16.841   5.3610   41.011   5.0994   35.191   6.0514 5.819279 7.913530 
1 1 1    2   14   11 o  105.510   3.0039  145.897   8.2769  137.897   11.191  155.558   12.298  102.399   4.1848  108.732   4.3310 -6.332306 6.022430 
1 1 1    2   14   12 o  138.753   3.1289  252.527   11.338  252.474   15.757  252.584   16.326  138.446   4.3581  138.432   4.5160 0.1419067E-01 6.275932 
1 1 1    2   14   13 o   82.966   3.0868   90.330   6.6881   95.167   9.2497   85.032   9.6821   84.984   4.1677   80.114   4.6477 4.870522 6.242635 
1 1 1    2   14   14 o   23.188   5.6612   7.4367   3.3983   6.5337   4.4236   8.7371   5.3084   22.098   6.9057   25.235   7.5032 -3.136957 10.19742 
1 1 1    2   14   15 o   45.515   3.8993   27.541   4.5901   25.091   6.0552   30.852   7.0379   43.037   5.5144   47.716   5.7647 -4.679558 7.977470 
1 1 1    2   14   16 o   24.381   5.6816   8.2997   3.5506   12.669   4.6798   2.3732   5.4503   30.118   6.1578   18.313   7.3891 11.80420 9.618594 
1 1 1    2   14   17 f   60.252   3.4808   48.236   5.4537   49.734   7.2169   46.242   8.3270   60.807   4.5783   58.226   5.5431 2.580666 7.189344 
1 1 1    2   14   18 o   9.3534   4.4114  -2.9935   2.8053  -6.6091   3.4684   3.8466   4.7705   8.9403   4.3818   18.740   7.0976 -9.800012 8.341222 
1 1 1    2   14   20 o   44.743   3.7966   27.125   4.3944   27.967   5.7448   25.939   6.8223   44.863   4.9878   42.421   6.3538 2.441753 8.077655 
1 1 1    2   14   21 o   32.554   4.4672   14.775   3.6977   10.788   4.5104   22.948   6.4573   26.832   6.5044   39.472   6.4899 -12.63976 9.188339 
1 1 1    2   14   22 o   49.444   3.9831   33.639   5.0995   40.653   7.1225   26.263   7.3044   53.489   5.1631   41.553   6.9784 11.93547 8.680754 
1 1 1    2   14   23 o   38.033   6.3870   22.041   6.1190   22.041   6.1190   0.0000   0.0000   38.033   6.3870  ?   ?  0.000000 6.387034 
1 1 1    2   14   24 o   32.628   5.4862   15.891   4.5088   15.881   6.4668   15.901   6.2898   30.482   8.0166   30.688   7.8243 -0.2059307 11.20206 
1 1 1    2   15    0 o   72.814   3.1455   69.413   5.9814   58.832   8.9683   77.892   8.0276   66.685   5.1907   76.966   4.0077 -10.28079 6.557828 
1 1 1    2   15    3 o  131.181   2.9649  225.295   10.157  222.380   14.188  228.360   14.548  130.162   4.1740  131.892   4.2236 -1.730179 5.938058 
1 1 1    2   15    4 o   74.277   2.9064   72.234   5.6377   83.563   8.1794   61.982   7.7813   79.802   3.9248   68.552   4.3692 11.24971 5.873166 
1 1 1    2   15    5 o   32.450   4.0617   14.037   3.3666   19.336   4.7323   8.6070   4.7904   38.029   4.8775   25.112   7.0276 12.91639 8.554345 
1 1 1    2   15    6 o   70.048   3.0870   64.283   5.6472   64.210   7.8162   64.363   8.1681   69.768   4.3110   69.820   4.5037 -0.5172729E-01 6.234457 
1 1 1    2   15    7 o   61.150   3.1985   49.141   5.0900   41.346   6.8246   58.913   7.6412   55.849   4.7234   66.791   4.4055 -10.94193 6.459018 
1 1 1    2   15    8 o   27.214   4.9859   10.062   3.4129   7.8292   4.6893   12.577   4.9766   24.031   7.0274   30.231   6.4971 -6.199331 9.570660 
1 1 1    2   15    9 o   63.404   3.3502   52.879   5.5276   52.777   7.4963   53.000   8.1831   63.145   4.5769   63.197   4.9991 -0.5198288E-01 6.777837 
1 1 1    2   15   10 o  105.998   3.0153  147.312   8.3468  135.092   11.130  163.016   12.617  101.310   4.2069  111.261   4.3424 -9.950447 6.045993 
1 1 1    2   15   11 o  123.746   3.0958  200.937   10.005  202.890   13.952  198.870   14.354  124.063   4.3064  122.781   4.4765 1.281876 6.211609 
1 1 1    2   15   12 o  119.461   3.1543  187.397   9.8405  202.289   14.216  173.696   13.635  123.790   4.3974  114.664   4.5535 9.126656 6.330222 
1 1 1    2   15   13 o   41.562   3.9818   22.995   4.2689   19.602   5.6331   27.573   6.5429   37.896   5.8826   45.140   5.6758 -7.243271 8.174353 
1 1 1    2   15   14 f   42.638   3.9331   24.232   4.3302   24.263   5.8430   24.193   6.4493   42.289   5.4152   42.036   6.0490 0.2525558 8.118776 
1 1 1    2   15   15 o   9.2586   4.3845  -3.2648   2.8232  -5.0089   3.6168  -0.5445   4.5169   10.014   4.8025   14.528   6.3331 -4.514912 7.948114 
1 1 1    2   15   16 o   77.889   3.2563   80.282   6.6237   78.229   8.7495   83.039   10.138   76.349   4.4069   78.380   4.9785 -2.031212 6.648746 
1 1 1    2   15   18 o   64.412   3.4190   55.484   5.7306   66.505   8.1590   44.753   8.0508   69.954   4.4898   56.765   5.4998 13.18883 7.099722 
1 1 1    2   15   19 o   60.105   4.8472   49.942   7.5438   49.942   7.5438   0.0000   0.0000   60.105   4.8472  ?   ?  0.000000 4.847178 
1 1 1    2   15   20 o   49.733   3.8096   33.735   4.9102   28.296   6.2203   42.728   7.9982   44.538   5.4624   54.644   5.6881 -10.10593 7.886246 
1 1 1    2   15   21 f   57.299   5.2611   46.888   7.7847   46.888   7.7847   0.0000   0.0000   57.299   5.2611  ?   ?  0.000000 5.261090 
1 1 1    2   15   22 o   33.473   5.1139   16.327   4.3285   20.024   6.2501   12.919   6.0005   35.671   6.9591   27.764   7.8990 7.906773 10.52729 
1 1 1    2   15   23 o   16.874   6.3006   3.9000   3.7307   6.9088   5.0427   0.2618   5.5451   20.815   7.3911   15.387   6.8487 5.427620 10.07635 
1 1 1    2   16    0 o   99.114   3.5638  128.795   9.2244  105.492   17.133  138.309   10.947   88.797   7.4571  102.644   4.0837 -13.84637 8.502010 
1 1 1    2   16    1 o   50.370   3.7297   33.460   4.8712   33.124   8.3490   33.633   5.9980   49.593   6.6110   50.370   4.6109 -0.7762146 8.060159 
1 1 1    2   16    2 o  121.494   2.9236  193.299   9.2761  184.429   12.646  203.632   13.648  118.511   4.0861  124.509   4.1973 -5.997711 5.857768 
1 1 1    2   16    3 o  158.490   3.1489  329.138   13.033  313.799   17.638  347.586   19.344  154.504   4.3714  162.563   4.5564 -8.058304 6.314255 
1 1 1    2   16    4 o  107.943   2.9393  152.622   8.2858  162.878   11.929  143.062   11.517  111.346   4.1024  104.334   4.2271 7.012543 5.890495 
1 1 1    2   16    5 o   69.815   3.1011   63.876   5.6541   57.268   7.6233   71.956   8.4294   65.831   4.4606   73.837   4.3913 -8.006645 6.259396 
1 1 1    2   16    6 o   47.715   3.5633   30.042   4.4081   29.914   6.0743   30.183   6.4070   47.378   4.9841   47.541   5.2480 -0.1628799 7.237544 
1 1 1    2   16    7 o   97.416   2.9691  124.372   7.5534  119.818   10.367  129.524   11.028   95.447   4.1592   99.221   4.2558 -3.773842 5.950717 
1 1 1    2   16    8 o   54.863   3.3913   39.659   4.8352   32.584   6.4323   48.850   7.3315   49.416   5.0555   60.689   4.6614 -11.27259 6.876537 
1 1 1    2   16   10 o  140.410   3.2130  258.922   11.781  248.816   16.113  270.530   17.270  137.264   4.4950  143.083   4.6217 -5.818573 6.447129 
1 1 1    2   16   11 o  117.605   3.1345  181.749   9.6269  172.880   13.183  191.882   14.091  114.345   4.4147  120.443   4.4799 -6.098228 6.289637 
1 1 1    2   16   12 o   32.892   4.6526   14.627   3.8850   13.444   5.3530   15.944   5.6473   30.984   6.8020   33.848   6.6259 -2.864557 9.495766 
1 1 1    2   16   13 o   62.978   3.3867   52.492   5.5496   58.356   7.7976   46.472   7.9001   66.068   4.5470   58.704   5.2072 7.363487 6.913050 
1 1 1    2   16   14 o   40.181   4.2481   21.752   4.3902   24.521   6.0395   18.650   6.3928   42.232   5.6152   36.233   7.0095 5.998749 8.981291 
1 1 1    2   16   16 o   13.030   5.3941   0.8180   2.9978  -0.3132   3.8938   2.4643   4.6974   13.510   5.8850   17.168   6.8834 -3.657793 9.056205 
1 1 1    2   16   17 o  114.145   3.2617  173.772   9.7228  187.574   13.796  160.151   13.705  117.487   4.4964  108.215   4.8494 9.272255 6.613199 
1 1 1    2   16   18 o   18.387   6.2248   4.6652   3.5573   10.204   4.5727  -3.8246   5.6614   26.100   6.6806   13.844   6.4440 12.25553 9.281997 
1 1 1    2   16   19 o   12.246   5.3145  -0.0021   3.1518   2.9874   3.9958  -4.9246   5.1275   16.489   6.4301   12.411   5.8863 4.077905 8.717469 
1 1 1    2   16   20 f   36.448   4.7970   18.909   4.4551   25.057   6.4131   13.175   6.1936   41.000   6.1815   28.319   8.0142 12.68116 10.12119 
1 1 1    2   16   21 o   28.520   5.6621   12.246   4.0684   21.562   6.1627   5.0500   5.4164   37.290   6.5683   19.170   7.4834 18.11991 9.957097 
1 1 1    2   16   22 o   9.3197   4.5114  -4.6672   3.3728  -2.6488   4.8151  -6.6114   4.7259   12.729   5.9310   10.793   5.2516 1.935881 7.921843 
1 1 1    2   17    0 o  125.902   3.1931  207.754   10.499  217.185   16.305  201.074   13.722  128.412   4.8621  123.684   4.2482 4.728493 6.456526 
1 1 1    2   17    1 o   86.117   3.2728   97.226   7.3604  102.676   11.985   93.926   9.3264   88.073   5.2343   84.530   4.2248 3.542778 6.726624 
1 1 1    2   17    2 o  197.525   3.5942  512.011   18.540  519.411   27.611  505.935   25.020  198.356   5.3303  195.935   4.8896 2.421066 7.233289 
1 1 1    2   17    3 o   86.384   3.4065   97.890   7.6849   85.876   11.966  106.326   10.026   80.372   5.7385   89.910   4.2700 -9.537796 7.152885 
1 1 1    2   17    4 o  108.651   2.9999  154.726   8.5121  141.866   11.252  171.930   13.015  103.860   4.1486  114.294   4.3604 -10.43382 6.018636 
1 1 1    2   17    5 o   86.530   2.9778   98.157   6.7291   94.646   9.0880  102.419   10.012   84.818   4.1029   88.191   4.3470 -3.373589 5.977443 
1 1 1    2   17    6 o   47.466   5.2468   30.160   6.3950   0.0000   0.0000   30.160   6.3950  ?   ?    47.466   5.2468 0.000000 5.246778 
1 1 1    2   17    7 o   74.482   3.1437   72.821   6.1148   68.226   8.3172   78.228   9.0209   71.769   4.4596   76.855   4.5143 -5.085785 6.345658 
1 1 1    2   17    8 o   32.276   4.5771   14.030   3.7499   12.537   5.0957   15.794   5.5384   30.040   6.6693   33.835   6.5042 -3.794409 9.315803 
1 1 1    2   17    9 o   67.326   3.2517   59.597   5.7172   53.499   7.6297   67.406   8.6339   63.401   4.6403   71.195   4.6695 -7.794094 6.583054 
1 1 1    2   17   10 o   76.758   3.2329   77.536   6.4805   86.860   9.3045   68.751   9.0312   80.854   4.4233   71.778   4.8463 9.075798 6.561465 
1 1 1    2   17   11 o   19.489   5.8689   5.1732   3.2325   1.3772   4.3011   10.101   4.9003   15.882   6.5058   26.742   6.9522 -10.86008 9.521453 
1 1 1    2   17   12 o   58.292   3.4389   45.108   5.2119   45.221   7.1588   44.981   7.6028   57.931   4.7744   57.651   5.1025 0.2799873 6.987848 
1 1 1    2   17   14 o   93.419   3.2046  115.763   7.8182  119.099   10.854  112.166   11.271   94.096   4.4169   90.991   4.7598 3.104591 6.493393 
1 1 1    2   17   15 o   88.033   3.2623  103.164   7.5000  112.942   10.646   93.527   10.568   91.354   4.4622   82.698   4.9155 8.656349 6.638763 
1 1 1    2   17   16 o   32.337   4.9455   14.668   4.0437   17.004   5.4294   11.759   6.0598   34.182   6.3147   27.646   7.9612 6.535933 10.16153 
1 1 1    2   17   17 o   36.409   4.5267   18.468   4.2112   22.353   5.6160   13.476   6.3652   39.488   5.6030   29.173   8.0785 10.31569 9.831333 
1 1 1    2   17   18 o   41.148   4.2892   23.546   4.5414   23.011   6.0889   24.217   6.8178   39.507   6.0980   40.047   6.7597 -0.5399399 9.103795 
1 1 1    2   17   19 o   61.327   5.3817   54.449   8.5320   54.449   8.5320   0.0000   0.0000   61.327   5.3817  ?   ?  0.000000 5.381698 
1 1 1    2   17   20 o   11.143   5.4330  -7.3876   5.1315   0.0000   0.0000  -7.3876   5.1315  ?   ?    11.143   5.4330 0.000000 5.432990 
1 1 1    2   17   21 o   15.898   6.2412   3.1165   3.7844   3.7047   5.8236   2.6866   4.9789   17.939   7.4798   16.489   6.8992 1.449759 10.17580 
1 1 1    2   18    0 o   88.629   3.3176  103.051   7.6789  101.250   12.288  104.205   9.8358   87.351   5.4135   88.993   4.2321 -1.642365 6.871409 
1 1 1    2   18    1 o   81.646   3.4357   87.501   7.3256   65.055   10.873  106.159   9.9132   69.775   6.0261   89.810   4.2266 -20.03506 7.360588 
1 1 1    2   18    2 o  127.244   3.3427  212.523   11.108  199.161   16.493  223.615   15.027  122.742   5.1454  130.269   4.4170 -7.527344 6.781291 
1 1 1    2   18    3 o   65.402   3.8469   56.454   6.5415   62.191   11.268   53.539   8.0339   68.035   6.4179   63.475   4.8840 4.559418 8.064864 
1 1 1    2   18    4 o   37.439   5.2157   18.910   4.9610   10.175   9.5120   22.174   5.8145   28.674   10.154   40.493   5.6526 -11.81902 11.62162 
1 1 1    2   18    5 f   26.243   6.5696   9.5661   4.4921   2.4445   9.1468   11.830   5.1568   22.702   9.4122   29.145   6.8848 -6.443449 11.66144 
1 1 1    2   18    6 o   66.502   3.2472   58.126   5.6395   53.094   7.6523   64.107   8.3433   63.175   4.6714   69.461   4.6259 -6.286839 6.574241 
1 1 1    2   18    7 o   26.158   5.2167   9.4095   3.4387   9.2312   4.5451   9.6482   5.2586   25.720   6.6998   26.303   7.3637 -0.5827942 9.955483 
1 1 1    2   18    8 o   45.835   3.6673   27.893   4.3530   22.280   5.8040   35.111   6.5812   40.444   5.6494   51.128   4.9926 -10.68447 7.539315 
1 1 1    2   18    9 o  119.913   3.1502  189.484   9.8651  182.118   13.404  198.188   14.572  117.060   4.3846  122.022   4.5728 -4.961868 6.335214 
1 1 1    2   18   10 f   18.743   7.0420   3.8103   4.6745   5.4665   4.9617  -9.2653   13.941   20.837   7.3387   21.604   10.075 -0.7675037 12.46422 
1 1 1    2   18   12 o   28.329   5.0066   11.163   3.5685   15.212   4.8667   6.4547   5.2480   32.851   5.8891   21.915   7.5575 10.93511 9.581108 
1 1 1    2   18   13 o   78.851   3.2574   82.706   6.7076   91.915   9.5085   73.584   9.4637   82.374   4.4364   73.340   4.9705 9.034210 6.662363 
1 1 1    2   18   14 o   62.590   3.4567   52.586   5.6283   49.616   7.5116   56.388   8.4989   60.020   4.8332   63.789   5.1455 -3.769424 7.059490 
1 1 1    2   18   15 o   32.340   6.6193   15.541   5.4021   15.541   5.4021   0.0000   0.0000   32.340   6.6193  ?   ?  0.000000 6.619254 
1 1 1    2   18   16 o   63.840   4.8040   57.015   7.9506   57.015   7.9506   0.0000   0.0000   63.840   4.8040  ?   ?  0.000000 4.804035 
1 1 1    2   18   17 o   19.508   6.1748   5.6582   3.5256   5.5322   4.4829   5.8625   5.7080   19.582   6.9671   20.459   7.7601 -0.8770084 10.42873 
1 1 1    2   18   18 o   36.596   4.8917   19.345   4.5581   20.318   6.4306   18.362   6.4617   35.704   7.1461   33.518   7.5619 2.186111 10.40426 
1 1 1    2   18   19 o   17.051   6.5057   3.9557   4.0267  -2.2554   5.1834   13.409   6.3946   13.416   6.2177   27.472   8.2503 -14.05611 10.33095 
1 1 1    2   18   20 o   25.994   8.4375   12.413   6.5517   0.0000   0.0000   12.413   6.5517  ?   ?    25.994   8.4375 0.000000 8.437524 
1 1 1    2   19    0 o   27.663   5.9721   10.565   4.1881   14.894   8.5789   9.2098   4.7987   32.596   9.4975   25.782   6.9633 6.814262 11.77667 
1 1 1    2   19    1 o  105.604   3.4670  146.614   9.5614  114.646   13.882  175.470   13.189   92.663   5.7650  115.297   4.3802 -22.63397 7.240223 
1 1 1    2   19    2 o  109.696   3.3940  158.203   9.7230  154.461   15.283  160.747   12.602  107.681   5.4526  110.326   4.3739 -2.644638 6.990121 
1 1 1    2   19    3 o   67.901   3.8878   60.982   6.8655   37.703   10.973   75.959   8.8011   52.010   8.3617   75.656   4.4744 -23.64598 9.483529 
1 1 1    2   19    4 o   75.113   3.7891   74.592   7.4087   89.787   12.786   66.912   9.0900   81.685   6.0367   70.819   4.9460 10.86594 7.804135 
1 1 1    2   19    5 o   55.916   4.3287   41.649   6.2718   21.913   10.120   53.956   7.9915   38.800   9.9424   63.535   4.8531 -24.73547 11.06364 
1 1 1    2   19    6 o   45.395   4.7213   27.706   5.5152   16.088   9.9860   32.805   6.6156   33.369   10.367   49.287   5.2192 -15.91737 11.60677 
1 1 1    2   19    7 o   80.062   3.7180   84.874   7.7738   80.485   12.965   87.337   9.7135   76.620   6.5423   80.788   4.6232 -4.168213 8.010968 
1 1 1    2   19    9 o   67.472   6.2073   62.984   10.815   0.0000   0.0000   62.984   10.815  ?   ?    67.472   6.2073 0.000000 6.207286 
1 1 1    2   19   10 o   17.679   5.7931   4.1845   3.0858   3.4583   4.1244   5.1079   4.6507   17.615   6.6153   19.987   7.0979 -2.372574 9.702742 
1 1 1    2   19   11 o  101.265   3.1973  136.321   8.4555  127.536   11.452  146.851   12.538   97.094   4.5163  104.110   4.6114 -7.016068 6.454592 
1 1 1    2   19   12 o   47.381   3.7333   30.325   4.5820   29.285   6.0286   31.749   7.0506   45.897   5.1168   47.404   5.8174 -1.507496 7.747441 
1 1 1    2   19   13 o   61.524   3.5111   51.048   5.6179   46.470   7.4623   57.036   8.5352   57.762   4.9961   63.899   5.1588 -6.137039 7.181526 
1 1 1    2   19   14 o   11.006   4.9652  -1.1583   3.0245   2.4971   4.0265  -5.8912   4.5816   16.016   6.3898   11.122   5.3526 4.893909 8.335420 
1 1 1    2   19   15 o   44.062   3.9517   26.783   4.4989   27.693   5.9839   25.601   6.8232   43.886   5.3305   41.257   6.5519 2.629795 8.446415 
1 1 1    2   19   16 o   18.444   6.3715   4.9641   3.7308   6.3291   5.0378   3.3064   5.5518   20.489   7.3755   17.869   7.3639 2.620184 10.42235 
1 1 1    2   19   17 o   16.890   6.3644   3.8657   3.8237   1.1377   5.0685   7.4691   5.8252   15.479   6.7284   21.471   7.9003 -5.992537 10.37722 
1 1 1    2   19   18 o   32.005   5.6553   15.628   4.5539   18.714   6.4953   12.645   6.3865   33.167   7.6545   26.434   8.3036 6.732279 11.29338 
1 1 1    2   20    0 o  103.314   3.5294  140.636   9.5226  126.900   14.714  150.534   12.491   97.230   5.8217  106.593   4.4872 -9.363007 7.350268 
1 1 1    2   20    1 o   25.235   6.4519   8.9037   4.2684   5.5713   8.6953   9.9616   4.8994   24.213   9.4734   26.639   6.9642 -2.426502 11.75782 
1 1 1    2   20    2 o   75.278   3.7894   75.065   7.4257   63.747   12.106   81.891   9.4022   68.226   6.8889   78.369   4.6143 -10.14391 8.291468 
1 1 1    2   20    3 o   81.788   3.6706   88.435   7.8400   84.252   12.969   90.844   9.8418   78.636   6.3702   82.491   4.5866 -3.854965 7.849636 
1 1 1    2   20    4 o   49.245   4.3018   32.505   5.4768   42.114   10.525   28.936   6.4136   54.767   7.5602   46.085   5.4335 8.682747 9.310217 
1 1 1    2   20    5 o   15.841   6.2630   2.0782   3.8360   3.7683   8.3223   1.6223   4.3226   22.199   9.0665   16.052   6.5426 6.146811 11.18060 
1 1 1    2   20    7 o   58.599   4.2341   46.236   6.4360   44.690   11.919   46.873   7.6466   55.177   8.5480   58.637   5.0425 -3.459705 9.924501 
1 1 1    2   20    8 o   70.819   4.0577   67.445   7.4733   52.527   12.159   76.503   9.4741   60.053   7.9483   74.972   4.8652 -14.91845 9.319112 
1 1 1    2   20    9 o   71.261   3.9624   68.421   7.3449   55.466   11.827   76.554   9.3710   61.750   7.4872   74.845   4.8199 -13.09550 8.904452 
1 1 1    2   20   10 o   66.865   4.1131   60.681   7.1474   41.562   11.155   73.997   9.3093   52.197   8.4742   73.298   4.8914 -21.10144 9.784574 
1 1 1    2   20   11 o   31.311   5.7771   14.182   4.5499   15.704   8.3030   13.530   5.4392   30.886   9.4296   29.893   7.0770 0.9925365 11.78991 
1 1 1    2   20   12 o   43.822   4.2271   26.531   4.7777   19.061   7.0005   33.044   6.5366   34.790   7.8871   48.246   5.2739 -13.45608 9.487866 
1 1 1    2   20   13 o   54.159   11.967   56.258   16.475   56.258   16.475   0.0000   0.0000   54.159   11.967  ?   ?  0.000000 11.96699 
1 1 1    2   20   14 o   37.504   5.8594   20.912   5.5511   22.861   12.247   20.408   6.2276   33.056   11.537   36.287   6.8221 -3.230709 13.40280 
1 1 1    2   20   15 o   28.592   5.7391   12.415   4.1364   10.374   5.4951   15.083   6.2832   24.804   7.6878   29.745   7.9401 -4.940580 11.05205 
1 1 1    2   20   16 o   22.785   6.4693   8.3923   4.0291   11.969   5.5528   4.4156   5.8553   26.321   7.6328   18.465   7.5805 7.855713 10.75751 
1 1 1    2   20   17 f   16.583   6.4702   3.6851   4.0474   4.7987   5.4786   2.3470   6.0055   18.445   7.4202   16.879   7.3306 1.565893 10.43061 
1 1 1    2   21    0 o   50.843   4.3084   34.681   5.6668   29.808   10.294   36.800   6.7880   45.128   9.0492   52.130   5.0494 -7.001678 10.36268 
1 1 1    2   21    1 o   19.054   6.8210   4.4161   4.3031   1.6453   8.8016   5.2865   4.9328   21.268   9.0490   20.573   7.3096 0.6942539 11.63245 
1 1 1    2   21    2 o   72.741   3.8551   70.600   7.2972   60.839   12.131   76.135   9.1346   65.799   7.1761   75.174   4.6761 -9.374702 8.565192 
1 1 1    2   21    3 f   26.870   11.868   1.6781   16.343   1.6781   16.343   0.0000   0.0000   26.870   11.868  ?   ?  0.000000 11.86808 
1 1 1    2   21    5 o   42.664   4.9745   25.017   5.4384   7.8948   9.6592   32.963   6.5805   25.541   9.9870   48.921   5.2318 -23.38078 11.27442 
1 1 1    2   21    6 o   20.011   6.6725   5.4941   4.0872  -2.2126   8.5625   7.7682   4.6513   18.479   8.3437   23.165   7.0545 -4.686029 10.92623 
1 1 1    2   21    7 o   64.499   4.0358   56.291   6.7637   53.001   11.418   58.070   8.3953   60.171   7.4235   64.923   4.9898 -4.752285 8.944586 
1 1 1    2   21    8 o   41.966   5.0583   24.633   5.4319   13.423   9.3645   30.317   6.6684   28.825   10.087   46.256   5.6368 -17.43147 11.55478 
1 1 1    2   21    9 o   11.353   5.2648  -2.6131   3.7254  -5.2300   7.0151  -1.5852   4.3965   14.943   7.0255   13.173   5.9607 1.769402 9.213454 
1 1 1    2   21   10 o   39.799   7.6415   24.626   7.6535   24.626   7.6535   0.0000   0.0000   39.799   7.6415  ?   ?  0.000000 7.641453 
1 1 1    2   21   11 o   35.154   5.1182   17.764   4.5609   16.748   7.2752   18.421   5.8541   31.614   8.5888   34.746   6.6944 -3.132063 10.88953 
1 1 1    2   21   12 f   22.561   6.7804   7.9802   4.3178   2.3069   6.6076   12.208   5.7041   18.019   7.7572   27.271   7.6816 -9.251991 10.91701 
1 1 1    2   21   13 o   23.065   6.7739   8.5498   4.3487   7.3943   6.7745   9.3596   5.6715   21.623   8.3891   23.564   7.8602 -1.941147 11.49610 
1 1 1    2   21   14 o   25.964   6.8467   11.090   4.7088   12.894   7.1299   9.6952   6.2710   26.228   8.8130   23.386   8.2488 2.842339 12.07108 
1 1 1    2   21   15 o   14.926   6.2619   1.9668   4.1185   3.8045   6.3238   0.6131   5.4274   18.108   7.6864   15.230   6.7774 2.877744 10.24761 
1 1 1    2   22    0 o   18.964   6.7154   4.5676   4.1601   13.246   9.2643   2.3755   4.6560   29.697   10.045   17.063   6.8489 12.63425 12.15807 
1 1 1    2   22    2 o   44.382   4.8770   27.082   5.5595   12.052   9.6347   34.584   6.8070   28.479   10.205   49.999   5.2937 -21.51962 11.49652 
1 1 1    2   22    3 o   15.576   6.2501   1.9880   3.8761   8.6743   8.4720   0.2179   4.3591   25.231   9.4801   14.624   6.2982 10.60643 11.38159 
1 1 1    2   22    4 o   15.544   6.1919   2.1297   3.7756  -4.1516   8.2976   3.7698   4.2400   17.135   7.9148   17.879   6.7088 -0.7439823 10.37554 
1 1 1    2   22    5 o   23.287   6.6068   8.0436   4.2039   20.581   8.4864   3.9666   4.8393   35.787   9.0690   18.512   7.1156 17.27538 11.52730 
1 1 1    2   22    6 o   15.229   6.1248   2.0118   3.7315  -0.4701   7.2692   2.8998   4.3481   17.556   7.8257   16.868   6.6681 0.6887360 10.28136 
1 1 1    2   22    7 o   14.059   5.8965   1.0434   3.6505  -0.9690   6.2964   2.0623   4.4803   16.065   7.2131   16.098   6.6225 -0.3370285E-01 9.792130 
1 1 1    2   22    8 o   38.960   4.7434   21.441   4.7266   22.353   7.5259   20.847   6.0740   37.427   7.9455   37.262   6.4769 0.1645927 10.25091 
1 1 1    2   22    9 o   26.619   6.1112   10.742   4.1585   3.8928   6.3785   15.806   5.4843   19.104   7.8852   31.978   6.7776 -12.87413 10.39771 
1 1 1    2   22   10 o   26.859   6.1950   11.105   4.2567   11.299   6.2982   10.941   5.7755   25.776   8.2631   25.604   7.8726 0.1715565 11.41302 
1 1 1    2   22   11 o   16.391   6.4232   3.3227   4.0020   1.3970   6.0892   4.7870   5.3100   16.646   7.3020   18.706   7.3772 -2.060680 10.37986 
1 1 1    2   22   12 o   24.462   6.8925   9.9274   4.5916   5.9779   6.7629   13.305   6.2539   20.046   8.1786   27.225   8.1553 -7.178869 11.54978 
1 1 1    2   22   13 o   15.128   6.2314   2.3584   3.9733   5.1205   6.2960   0.5302   5.1221   19.024   7.8411   14.834   6.5935 4.189524 10.24484 
1 1 1    2   23    0 o   35.998   5.0556   18.165   4.6218   26.495   9.4255   15.528   5.3031   40.898   9.0632   32.554   6.4658 8.343933 11.13321 
1 1 1    2   23    1 o   42.825   4.7368   25.475   5.2089   16.228   8.8317   30.407   6.4502   31.307   9.7533   46.415   5.4236 -15.10727 11.15987 
1 1 1    2   23    2 o   31.271   5.6165   14.102   4.4182   14.351   8.0960   13.997   5.2725   29.549   9.3576   30.532   6.7883 -0.9833736 11.56047 
1 1 1    2   23    3 o   45.318   4.3633   28.410   5.1001   16.679   8.0115   36.404   6.6132   31.674   9.1634   50.885   5.0430 -19.21095 10.45947 
1 1 1    2   23    4 o   18.459   6.3898   4.7710   3.7532   8.8267   6.4689   2.7131   4.6081   23.853   8.3813   16.811   6.7903 7.042435 10.78678 
1 1 1    2   23    5 o   20.962   6.2745   6.6163   3.7030   5.9228   6.1485   7.0111   4.6386   20.800   8.0138   21.484   7.1057 -0.6835003 10.71038 
1 1 1    2   23    6 f   11.522   5.2549  -1.5518   3.5021  -0.0955   5.6957  -2.4371   4.4408   15.660   6.9570   12.523   5.7865 3.137133 9.048932 
1 1 1    2   23    7 o   22.579   6.7158   8.0021   4.2522  -1.4503   5.6733   20.119   6.4232   14.714   6.7021   35.681   7.1423 -20.96741 9.794441 
1 1 1    2   23    8 o   18.744   7.7957   4.0223   6.3031   4.0223   6.3031   0.0000   0.0000   18.744   7.7957  ?   ?  0.000000 7.795706 
1 1 1    2   23    9 o   21.384   6.7292   7.4015   4.1923   10.891   6.2277   4.5096   5.6691   24.754   8.2356   18.517   7.5132 6.237148 11.14783 
1 1 1    2   23   10 o   14.131   6.0637   1.1962   4.0134   2.2566   6.0456   0.3607   5.3665   16.859   7.3384   15.012   6.7055 1.846906 9.940620 
1 1 1    2   23   11 f   22.522   6.8521   8.5418   4.3898   11.297   6.7957   6.5689   5.7506   24.363   8.5877   20.022   7.7400 4.341681 11.56097 
1 1 1    2   24    0 f   14.978   6.0501   1.9975   3.6583   1.7531   6.9168   2.0925   4.3106   18.237   7.8936   15.848   6.5048 2.389369 10.22847 
1 1 1    2   24    1 o   40.881   4.6302   23.556   4.8561   16.584   7.3674   28.912   6.4575   31.384   8.6913   44.556   5.6788 -13.17141 10.38203 
1 1 1    2   24    2 o   40.981   4.6822   23.777   4.9211   15.044   7.4563   30.517   6.5504   29.543   8.9173   45.759   5.5982 -16.21619 10.52893 
1 1 1    2   24    3 o   15.869   7.0736  -0.0853   5.9385  -0.0853   5.9385   0.0000   0.0000   15.869   7.0736  ?   ?  0.000000 7.073585 
1 1 1    2   24    4 o   13.503   5.8601   0.4150   3.8320  -2.5159   5.8291   2.6455   5.0852   14.277   6.6086   16.838   7.0026 -2.560869 9.628586 
1 1 1    2   24    5 o   14.383   6.0542   1.4438   3.8706   4.1899   5.8196  -0.7346   5.1832   18.516   7.5742   14.371   6.4900 4.145306 9.974363 
1 1 1    2   24    6 o   10.956   5.1654  -3.0891   3.8401  -8.8083   5.5789   2.0603   5.2937   11.227   5.5136   16.272   6.9728 -5.044723 8.889320 
1 1 1    2   24    7 o   13.587   5.9644   0.4393   4.0692  -6.7763   5.9754   6.6797   5.5569   12.345   5.9828   20.256   7.6630 -7.911412 9.721928 
1 1 1    2   24    8 o   20.364   6.7774   6.8531   4.2174   2.4292   5.9277   11.388   6.0015   16.791   7.2875   24.934   8.0738 -8.143253 10.87636 
1 1 1    2   24    9 o   21.699   6.9456   8.0333   4.4512   8.3937   6.6972   7.7481   5.9574   21.537   8.3452   20.997   7.9365 0.5399017 11.51655 
1 1 1    2   25    0 o   13.485   6.3715  -4.2257   5.9007  -4.2257   5.9007   0.0000   0.0000   13.485   6.3715  ?   ?  0.000000 6.371518 
1 1 1    2   25    1 o   12.601   5.7130  -1.0792   4.0623  -0.1497   5.9434  -1.8942   5.5653   15.537   6.9892   14.132   6.5116 1.404894 9.552532 
1 1 1    2   25    2 o   29.868   6.1054   13.915   4.6015   8.0349   6.5419   19.672   6.4736   21.854   8.3032   34.381   7.4270 -12.52737 11.14018 
1 1 1    2   25    3 o   22.727   6.5502   8.4269   4.1005   8.8710   6.0236   8.0433   5.5979   22.500   8.0685   21.710   7.7789 0.7908325 11.20769 
1 1 1    2   25    4 o   10.635   5.0806  -3.9326   3.9611  -0.4776   5.7709  -7.0105   5.4469   14.883   6.7715   11.550   5.6236 3.333447 8.802156 
1 1 1    2   25    5 o   20.060   6.8678   6.6621   4.3307  -2.6285   6.0529   16.406   6.1987   14.024   6.5719   30.439   7.7710 -16.41532 10.17733 
1 1 1    2   25    6 o   27.520   6.4123   12.420   4.5230   15.748   6.8969   9.9089   5.9912   28.619   8.5623   23.116   8.0691 5.502535 11.76534 
1 1 1    2   26    0 o   21.474   8.1888   8.1046   6.3774   8.1046   6.3774   0.0000   0.0000   21.474   8.1888  ?   ?  0.000000 8.188758 
1 1 1    2   26    1 o   16.888   7.2802   2.7514   5.8356   0.0000   0.0000   2.7514   5.8356  ?   ?    16.888   7.2802 0.000000 7.280232 
1 1 1    2   26    2 o   10.309   4.9663  -4.5242   3.9686 -10.9642   5.8222   1.0651   5.4240   10.757   5.3458   15.338   6.8026 -4.580319 8.651749 
1 1 1    3  -26    0 o   17.862   6.5408   5.1086   3.9860   7.2626   5.6520   2.9773   5.6222   20.231   7.7104   16.619   7.1552 3.611761 10.51887 
1 1 1    3  -26    1 o   12.229   5.4794  -0.2618   3.6137  -0.8505   5.0116   0.3759   5.2155   13.623   6.2408   14.582   6.5548 -0.9592571 9.050530 
1 1 1    3  -26    2 o   21.908   8.0598   8.8887   6.0625   11.394   8.0483   5.6026   9.2175   23.503   9.1368   19.902   8.8455 3.600870 12.71708 
1 1 1    3  -26    3 o   16.895   6.2812   4.2679   3.7000   7.5550   5.1305   0.7057   5.3409   20.823   7.4486   15.001   6.6958 5.821272 10.01578 
1 1 1    3  -26    4 o   20.628   6.4680   7.0397   3.8769   8.2680   5.3029   5.6295   5.6822   21.635   7.5892   19.016   7.5893 2.619425 10.73286 
1 1 1    3  -26    5 o   13.787   5.7877   1.5556   3.5219   11.853   5.0530  -8.1737   4.9116   26.213   7.1730   10.370   5.1084 15.84274 8.806130 
1 1 1    3  -26    6 o   14.805   6.0247   2.4006   3.6579  -0.4785   4.8257   6.2889   5.6081   13.777   6.2382   19.678   7.6333 -5.901595 9.858128 
1 1 1    3  -26    7 o   10.463   4.9142  -2.5010   3.4165   1.2074   4.6993  -6.6587   4.9759   14.807   6.4570   10.998   5.3593 3.809366 8.391346 
1 1 1    3  -26    8 o   11.825   5.3701  -0.9277   3.6077   2.3039   5.0023  -4.4305   5.2079   15.935   6.8020   12.204   5.8285 3.731758 8.957604 
1 1 1    3  -26    9 o   11.126   5.1533  -1.8251   3.5528  -4.8697   4.6861   2.2906   5.4484   11.296   5.4304   16.297   7.0299 -5.000810 8.883054 
1 1 1    3  -26   10 o   17.048   6.3181   4.2961   3.7377   4.2266   5.0800   4.3781   5.5190   17.623   7.1256   17.981   7.3680 -0.3578243 10.24997 
1 1 1    3  -26   11 o   14.375   5.9659   1.9394   3.6802   5.9957   5.0704  -2.5767   5.3501   19.332   7.3183   13.253   6.2002 6.079057 9.591678 
1 1 1    3  -26   12 o   14.767   6.0096   2.3721   3.6399   6.9728   5.1375  -2.2654   5.1579   20.348   7.4295   13.167   6.1362 7.180564 9.635911 
1 1 1    3  -25    0 o   17.075   6.2948   4.1751   3.7006   7.1381   5.0428   0.7174   5.4475   20.870   7.3932   15.444   6.8351 5.425913 10.06868 
1 1 1    3  -25    1 o   37.526   4.6659   20.357   4.4739   32.499   6.3583   8.4509   6.2962   46.908   5.2823   22.337   8.2143 24.57098 9.766179 
1 1 1    3  -25    2 o   28.195   5.7956   12.147   4.1248   19.023   5.5451   3.6298   6.1720   35.040   6.2908   18.267   7.6646 16.77343 9.915664 
1 1 1    3  -25    3 o   13.758   6.0659   0.0958   4.2511   7.7777   6.5965  -5.3606   5.5595   21.935   8.3369   12.537   5.9972 9.398262 10.26985 
1 1 1    3  -25    4 o   13.182   5.7310   0.3519   3.6782   1.3046   4.7802  -1.0310   5.7592   15.366   6.6065   14.927   6.7810 0.4398680 9.467183 
1 1 1    3  -25    5 o   13.879   5.8231   1.2726   3.5619   6.2113   4.6550  -5.7031   5.5324   20.110   7.1055   12.399   5.9448 7.710644 9.264373 
1 1 1    3  -25    6 o   26.588   5.8632   10.776   3.9616   12.858   5.3208   8.1875   5.9345   28.129   7.2098   22.409   8.0115 5.719843 10.77797 
1 1 1    3  -25    7 f   18.773   6.4581   5.2676   3.8310   10.426   5.0054  -2.0284   5.9526   25.283   7.2217   14.642   6.7420 10.64142 9.879705 
1 1 1    3  -25    8 o   20.147   6.4221   6.2773   3.8085   4.4813   4.9004   9.0169   6.0523   18.328   7.1282   23.242   8.1103 -4.914280 10.79758 
1 1 1    3  -25    9 o   13.714   5.7498   1.2418   3.4692   0.5648   4.4434   2.2988   5.5524   14.399   6.2789   16.906   7.1900 -2.506927 9.545699 
1 1 1    3  -25   10 o   21.353   6.2617   7.1354   3.7185   6.3879   5.0132   8.0496   5.5443   20.304   7.3504   22.156   7.7606 -1.852098 10.68907 
1 1 1    3  -25   11 o   35.601   5.1992   18.685   4.6913   24.435   5.8729   8.5480   7.7980   40.301   5.7425   22.637   8.9360 17.66423 10.62202 
1 1 1    3  -25   14 o   16.875   7.7912  -0.8619   8.0271   0.0000   0.0000  -0.8619   8.0271  ?   ?    16.875   7.7912 0.000000 7.791201 
1 1 1    3  -25   15 o   28.489   5.6541   12.464   4.0582   28.371   6.1645   0.2983   5.3911   43.338   5.5762   15.070   6.7267 28.26800 8.737419 
1 1 1    3  -25   16 o   8.8746   4.3553  -5.9664   3.4625  -7.6352   5.1202  -4.5602   4.7001   10.930   5.3497   11.527   5.5143 -0.5978947 7.682869 
1 1 1    3  -24    0 o   37.885   8.0664   23.433   7.7361   0.0000   0.0000   23.433   7.7361  ?   ?    37.885   8.0664 0.000000 8.066413 
1 1 1    3  -24    1 o   18.447   6.2965   4.9062   3.6400   10.071   4.5034  -4.8272   6.1820   25.473   6.6853   13.803   6.5218 11.67053 9.339553 
1 1 1    3  -24    2 o   15.565   5.9417   2.8356   3.3598   6.4010   4.0215  -5.4052   6.1139   20.619   6.6020   13.503   6.4110 7.116468 9.202600 
1 1 1    3  -24    3 o   35.961   5.9367   19.067   5.3808   19.067   5.3808   0.0000   0.0000   35.961   5.9367  ?   ?  0.000000 5.936699 
1 1 1    3  -24    4 o   13.081   5.6606   0.2090   3.5554   2.4956   4.2940  -4.7770   6.3408   16.217   6.5532   14.113   6.6489 2.103600 9.335584 
1 1 1    3  -24    5 o   13.847   5.8565   0.8760   3.6501   0.9882   4.5188   0.6653   6.1918   15.136   6.4630   16.849   7.3780 -1.713038 9.808427 
1 1 1    3  -24    6 o   19.299   6.3704   5.4177   3.7289   6.2452   4.5181   3.6499   6.6038   20.587   7.0150   19.315   8.0018 1.271729 10.64141 
1 1 1    3  -24    7 o   22.021   6.8115   7.3692   4.3162   8.1280   4.6824   3.0796   11.133   22.981   7.0923   22.001   9.7525 0.9803123 12.05872 
1 1 1    3  -24    9 o   14.928   7.2461 -10.7281   8.8548   0.0000   0.0000 -10.7281   8.8548  ?   ?    14.928   7.2461 0.000000 7.246093 
1 1 1    3  -24   10 o   12.786   5.4547   0.5077   3.2138   1.0776   3.7984  -0.9281   6.0291   14.216   5.9914   15.632   7.0350 -1.415257 9.240556 
1 1 1    3  -24   11 o   22.304   5.8991   7.4816   3.4889   8.6982   4.2022   4.7825   6.2594   23.775   6.5560   19.820   7.9461 3.955381 10.30157 
1 1 1    3  -24   12 o   22.889   5.6959   7.8391   3.3911   5.4377   4.2294   12.162   5.6745   19.361   6.7784   27.455   7.6364 -8.093451 10.21090 
1 1 1    3  -24   13 o   38.869   4.5449   21.341   4.5263   26.214   6.7249   17.306   6.1202   41.716   6.3753   33.077   7.2823 8.639210 9.678659 
1 1 1    3  -24   14 o   15.776   6.1175   2.9073   3.6010   2.7852   5.1584   3.0234   5.0293   17.115   7.0797   17.207   7.0403 -0.9273529E-01 9.984406 
1 1 1    3  -24   15 o   12.556   5.5586  -0.3063   3.6051   0.0199   5.2647  -0.5943   4.9468   15.054   6.6883   14.262   6.3992 0.7924738 9.256541 
1 1 1    3  -24   16 o   12.649   5.5194   0.1721   3.4381  -2.0792   4.9634   2.2487   4.7669   13.317   6.1409   16.101   6.7449 -2.784255 9.121638 
1 1 1    3  -24   17 o   15.278   6.0954   2.5939   3.6642   4.9213   5.3668   0.5616   5.0150   18.827   7.4192   14.977   6.5968 3.850193 9.927834 
1 1 1    3  -24   18 o   14.765   5.9738   2.2340   3.5729   2.2518   5.1265   2.2172   4.9824   16.310   6.9217   16.152   6.8375 0.1576653 9.729440 
1 1 1    3  -24   19 o   18.424   6.3538   5.1919   3.7093   2.1878   5.4487   7.7869   5.0640   16.499   7.0723   21.645   7.4262 -5.145174 10.25501 
1 1 1    3  -23    0 o   39.089   4.8102   21.367   4.8068   24.853   5.6986   12.770   8.9491   41.894   5.3292   27.992   9.8561 13.90191 11.20465 
1 1 1    3  -23    1 o   18.022   6.3543   4.3158   3.7209   5.4417   4.1195  -0.6734   8.6716   19.714   6.6985   18.936   8.4863 0.7774334 10.81138 
1 1 1    3  -23    2 o   40.988   4.6407   23.258   4.8800   28.572   5.8282   10.798   8.9254   45.270   5.0140   26.654   9.7834 18.61639 10.99344 
1 1 1    3  -23    3 o   57.785   4.2396   45.543   6.3532   51.259   7.2042   25.545   13.475   61.129   4.5453   37.554   12.092 23.57457 12.91762 
1 1 1    3  -23    5 o   24.940   11.021   3.4407   14.111   0.0000   0.0000   3.4407   14.111  ?   ?    24.940   11.021 0.000000 11.02109 
1 1 1    3  -23    6 o   10.736   4.9732  -2.4287   3.3098  -2.1157   3.6160  -4.0453   8.2181   11.549   5.2945   17.063   7.8799 -5.513708 9.493361 
1 1 1    3  -23    7 o   25.146   6.2190   9.2651   4.0613   9.5250   4.6745   8.4650   8.2026   25.297   6.8895   24.691   9.3175 0.6059589 11.58797 
1 1 1    3  -23    8 o   28.927   5.4660   11.955   3.9779   9.2031   4.3936   24.466   9.3684   24.917   6.6342   39.100   9.3087 -14.18347 11.43081 
1 1 1    3  -23    9 o   48.044   4.1344   31.511   5.1369   37.508   6.0468   15.960   9.7371   52.256   4.4740   30.996   10.297 21.26060 11.22715 
1 1 1    3  -23   10 o   14.981   5.9363   2.0673   3.4537   2.2252   3.8350   1.3897   7.9450   15.637   6.2368   19.389   8.4260 -3.751191 10.48311 
1 1 1    3  -23   11 o   25.235   7.3399   9.7002   5.1278   11.729   6.8042   7.0330   7.8012   27.255   8.5724   23.082   8.9892 4.173761 12.42138 
1 1 1    3  -23   12 o   18.608   6.8890   4.4377   4.4413   8.5997   5.9839  -0.6671   6.6271   23.836   8.0733   16.739   7.4661 7.096401 10.99640 
1 1 1    3  -23   13 o   39.635   4.6075   21.918   4.6801   18.999   6.2566   25.627   7.0518   35.444   7.0077   41.497   6.7383 -6.052734 9.721748 
1 1 1    3  -23   14 o   14.479   5.9828   1.4356   3.6778   4.6362   5.1059  -2.0155   5.3020   19.154   7.3216   14.182   6.4672 4.972229 9.768892 
1 1 1    3  -23   15 o   29.354   5.9050   12.756   4.3699   18.812   6.0083   5.9545   6.3674   35.205   6.7810   21.037   8.1411 14.16866 10.59525 
1 1 1    3  -23   16 o   15.943   6.0446   3.0426   3.4624   2.6157   5.0371   3.4251   4.7673   17.057   7.0200   17.553   6.9684 -0.4951496 9.891391 
1 1 1    3  -23   17 o   25.545   5.7118   9.7559   3.7148   9.9457   5.4064   9.5861   5.1130   24.839   7.6135   24.502   7.3818 0.3371086 10.60452 
1 1 1    3  -23   18 o   25.342   7.3518   10.426   5.1504   0.0000   0.0000   10.426   5.1504  ?   ?    25.342   7.3518 0.000000 7.351803 
1 1 1    3  -23   19 o   17.733   6.0433   4.6194   3.3532   2.1451   4.6611   7.2736   4.8275   15.948   6.6742   21.374   7.2514 -5.426447 9.855371 
1 1 1    3  -23   20 o   13.355   5.5998   1.1673   3.2905  -0.7040   4.6357   3.0678   4.6716   13.693   6.1651   16.713   6.8056 -3.019411 9.182851 
1 1 1    3  -23   21 o   15.281   5.9538   2.7927   3.4233   2.8991   4.9334   2.6939   4.7542   16.729   6.9222   16.396   6.7908 0.3325043 9.697002 
1 1 1    3  -22    2 o   48.320   4.4093   31.695   5.5027   31.699   6.2449   31.683   11.637   48.040   5.0534   44.929   10.157 3.111702 11.34443 
1 1 1    3  -22    3 o   17.067   6.4317   3.2046   3.9050   4.0918   4.2094  -2.2739   10.460   18.417   6.7250   20.496   9.2412 -2.078445 11.42912 
1 1 1    3  -22    4 f   43.535   5.2421   26.135   5.8401   26.135   5.8401   0.0000   0.0000   43.535   5.2421  ?   ?  0.000000 5.242091 
1 1 1    3  -22    5 o   61.888   3.9259   51.404   6.3123   53.292   7.4298   46.504   11.968   62.723   4.5672   56.248   8.4052 6.474960 9.565878 
1 1 1    3  -22    6 o   30.886   5.7661   13.461   4.4799   13.073   5.0445   14.910   9.7451   30.122   6.5955   31.202   10.298 -1.079639 12.22931 
1 1 1    3  -22    7 o   22.286   6.2853   7.0927   3.8164   6.5390   4.1832   9.8412   9.3202   21.554   6.7121   26.905   9.9758 -5.350721 12.02374 
1 1 1    3  -22    8 o   45.971   4.1599   28.568   4.9400   32.248   5.6239   16.140   10.336   48.739   4.4681   32.189   10.605 16.55006 11.50809 
1 1 1    3  -22    9 o   65.902   4.7303   59.051   8.0869   51.710   10.582   69.356   12.538   60.371   6.8323   69.899   6.9612 -9.527534 9.753892 
1 1 1    3  -22   10 o   39.881   6.0638   22.448   6.1165   19.198   7.8640   27.425   9.7314   35.589   8.5648   42.397   9.0637 -6.807793 12.47023 
1 1 1    3  -22   11 o   17.834   7.1481   2.7808   5.0637   3.7047   6.6373   1.4941   7.8323   20.184   8.1506   19.774   8.4777 0.4101639 11.76021 
1 1 1    3  -22   12 o   47.063   4.9961   30.549   6.0466   26.213   8.0470   36.173   9.1640   42.146   7.5903   49.892   7.2451 -7.745880 10.49307 
1 1 1    3  -22   13 o   31.041   6.8106   14.174   5.3694   24.711   7.3646   2.2170   7.8450   41.056   7.1273   20.075   8.5424 20.98056 11.12524 
1 1 1    3  -22   14 o   53.873   4.6952   39.964   6.5397   44.032   8.5023   34.071   10.234   55.738   5.9322   46.962   8.6634 8.776203 10.49979 
1 1 1    3  -22   15 o   26.648   6.6695   10.590   4.6305   10.010   5.9268   11.499   7.4185   25.579   7.9933   27.088   8.9875 -1.509573 12.02781 
1 1 1    3  -22   16 o   18.770   6.4970   4.8469   3.8802   2.2600   4.9178   9.1133   6.3156   16.882   6.9408   24.450   8.2941 -7.568043 10.81511 
1 1 1    3  -22   17 o   13.910   5.8370   0.9729   3.5801   3.4271   4.7556  -2.2376   5.4392   17.725   6.9842   14.282   6.5274 3.442762 9.559593 
1 1 1    3  -22   18 o   17.688   6.2763   4.2367   3.6356   3.7811   4.9663   4.7628   5.3368   18.172   7.1447   19.401   7.4685 -1.228491 10.33561 
1 1 1    3  -22   19 o   18.216   6.1706   4.7390   3.4957   11.724   4.9995  -1.9423   4.8896   27.440   6.9648   13.544   6.1897 13.89528 9.317778 
1 1 1    3  -22   20 o   14.693   5.8704   2.1271   3.4034   3.2804   4.9430   1.0875   4.6930   17.412   7.0328   15.273   6.5556 2.138666 9.614411 
1 1 1    3  -22   21 o   11.118   5.0599  -1.3153   3.2247   1.9410   4.9342  -3.7432   4.2605   16.114   6.8118   11.422   5.4023 4.691124 8.694028 
1 1 1    3  -22   22 o   17.062   6.3034   3.9975   3.7145   4.7305   5.3191   3.2997   5.1894   18.788   7.3918   17.413   7.1410 1.375223 10.27776 
1 1 1    3  -21    0 o   53.093   4.4163   37.944   6.0677   42.958   7.1169   24.599   11.611   56.330   4.8863   39.824   10.863 16.50608 11.91162 
1 1 1    3  -21    1 o   58.749   4.1860   46.214   6.3803   55.874   7.8595   27.547   10.926   64.422   4.7042   42.772   9.9664 21.64944 11.02085 
1 1 1    3  -21    2 o   43.864   4.5126   25.950   5.0956   23.761   5.7309   34.213   11.135   41.671   5.3927   48.350   9.1539 -6.679565 10.62428 
1 1 1    3  -21    3 o   84.886   3.6700   95.468   8.1358  114.652   10.289   63.464   13.290   92.798   4.2457   67.224   7.7094 25.57447 8.801150 
1 1 1    3  -21    4 o   16.264   6.3239   2.4024   3.8563   1.9405   4.1754   5.0814   10.057   16.201   6.4918   24.623   10.001 -8.422548 11.92355 
1 1 1    3  -21    5 o   38.894   8.1302   21.798   7.9922   24.037   11.531   19.728   11.087   39.780   10.816   36.181   10.863 3.598446 15.32917 
1 1 1    3  -21    6 o   40.281   4.7625   21.980   4.9130   21.815   5.5464   22.580   10.587   39.905   5.4657   38.731   10.292 1.173904 11.65297 
1 1 1    3  -21    7 o   40.154   6.5154   22.511   6.5980   19.879   8.5238   26.446   10.422   36.758   8.9608   42.175   9.6685 -5.417915 13.18242 
1 1 1    3  -21    8 o   55.549   5.0201   41.754   7.2038   38.798   9.1697   46.521   11.643   52.767   6.8133   57.203   8.0139 -4.436272 10.51876 
1 1 1    3  -21    9 o   40.641   6.2658   23.021   6.4364   27.189   8.3849   17.042   10.043   43.623   7.6384   33.663   10.386 9.960415 12.89268 
1 1 1    3  -21   10 o   67.793   4.4479   61.742   7.8310   76.759   10.801   45.100   11.370   75.054   5.5499   56.150   7.9784 18.90373 9.718922 
1 1 1    3  -21   11 f   49.180   5.1742   33.011   6.5457   38.068   8.7514   26.589   9.8617   52.197   6.5653   42.177   9.2112 10.01984 11.31148 
1 1 1    3  -21   12 o   74.224   4.1383   73.868   7.9896   81.127   10.770   64.982   11.915   77.114   5.3816   68.116   6.7885 8.997971 8.662873 
1 1 1    3  -21   13 o   24.852   7.6460   8.8863   5.4468   5.8833   6.9850   13.546   8.7005   22.480   8.5705   30.045   9.7204 -7.564863 12.95921 
1 1 1    3  -21   14 o   49.895   4.9018   34.026   6.3046   39.441   8.4937   27.382   9.4085   53.046   6.2513   42.713   8.7295 10.33322 10.73695 
1 1 1    3  -21   15 o   16.713   6.7147   2.2918   4.4799   1.0673   5.6914   4.2864   7.2635   17.164   7.2891   21.207   8.5395 -4.043398 11.22735 
1 1 1    3  -21   16 o   15.311   6.4505   0.9565   4.4002  -0.3391   5.4731   3.3245   7.3995   15.802   6.9274   20.481   8.4763 -4.679058 10.94702 
1 1 1    3  -21   17 o   63.270   4.0237   54.260   6.6139   61.753   9.1346   46.002   9.5888   66.646   5.2918   56.508   6.6233 10.13811 8.477736 
1 1 1    3  -21   18 o   45.301   4.4322   28.250   5.1763   23.636   6.8570   34.362   7.8925   40.057   6.7978   48.769   6.3473 -8.711853 9.300446 
1 1 1    3  -21   19 o   20.637   6.4638   6.2293   3.8731   9.1311   5.2046   2.6281   5.7980   24.437   7.4667   18.079   7.4944 6.358255 10.57912 
1 1 1    3  -21   20 o   12.555   5.5114  -0.3070   3.4744   0.5618   4.7567  -1.3007   5.0870   15.185   6.5593   14.333   6.4552 0.8517399 9.202975 
1 1 1    3  -21   21 o   13.812   5.7196   1.2631   3.3720  -3.5402   4.6665   6.5113   4.8779   12.328   5.7750   20.959   7.2828 -8.631324 9.294613 
1 1 1    3  -21   22 o   27.160   5.1984   10.794   3.5528   13.706   5.1532   8.1551   4.9049   29.655   6.7992   22.729   7.2927 6.926105 9.970541 
1 1 1    3  -21   23 o   23.801   5.6868   8.5730   3.4864   9.4844   5.0237   7.7263   4.8423   24.176   7.3246   22.037   7.2587 2.138222 10.31203 
1 1 1    3  -21   24 o   29.057   5.1527   12.422   3.7668   15.623   5.4539   9.5021   5.2088   31.411   6.8423   24.024   7.4912 7.386677 10.14572 
1 1 1    3  -20    0 o   20.449   6.6521   5.5128   4.0715   4.7961   4.4627   9.0709   9.9434   19.817   6.9615   27.656   10.294 -7.839190 12.42701 
1 1 1    3  -20    1 o   38.913   5.2608   20.538   5.2091   26.014   5.9908   3.5679   10.546   43.848   5.3421   24.457   10.121 19.39079 11.44399 
1 1 1    3  -20    2 o   15.715   6.2230   1.9006   3.7928   2.8931   4.1537  -3.0767   9.3023   17.301   6.6061   19.649   8.7986 -2.347107 11.00252 
1 1 1    3  -20    3 o   42.015   4.5667   23.668   4.9301   25.151   5.6001   18.560   10.395   43.203   5.0593   35.807   10.460 7.395477 11.61963 
1 1 1    3  -20    4 o   93.901   3.4242  116.120   8.3971  128.540   10.408   92.963   14.212   98.631   4.0408   82.820   6.6264 15.81121 7.761226 
1 1 1    3  -20    5 o   41.935   6.5903   24.199   6.9793   31.351   9.1188   14.085   10.844   47.492   7.6092   32.115   10.868 15.37746 13.26726 
1 1 1    3  -20    6 o   22.746   8.1773   6.1704   6.1907   8.0018   7.9110   3.2770   9.9436   25.648   9.2414   23.807   9.8373 1.841089 13.49722 
1 1 1    3  -20    7 o   66.954   4.5537   59.693   7.9148   64.692   10.444   52.948   12.131   69.297   5.8250   61.941   7.6630 7.355606 9.625641 
1 1 1    3  -20    8 o   39.062   10.118   22.244   10.404   0.0000   0.0000   22.244   10.404  ?   ?    39.062   10.118 0.000000 10.11779 
1 1 1    3  -20    9 o   31.829   7.5504   14.342   6.1813   13.725   7.7483   15.423   10.251   31.040   9.0208   32.963   10.539 -1.922777 13.87270 
1 1 1    3  -20   10 o   24.233   7.8055   7.9410   5.6149   6.1383   6.8884   11.510   9.6926   23.165   8.5787   29.422   10.264 -6.257408 13.37674 
1 1 1    3  -20   11 o  117.539   3.6604  182.586   11.236  184.771   15.132  179.902   16.774  117.670   4.9243  115.775   5.5480 1.895523 7.418101 
1 1 1    3  -20   12 o   29.243   7.2281   12.185   5.4885   14.507   7.0306   8.5615   8.7823   31.671   8.3729   26.346   9.6995 5.325348 12.81349 
1 1 1    3  -20   13 o   64.072   4.4030   54.995   7.3226   58.827   10.019   50.601   10.728   65.629   5.9093   60.335   6.9349 5.294506 9.111106 
1 1 1    3  -20   14 o   69.817   4.0947   65.152   7.4331   62.740   9.9853   68.150   11.132   67.786   5.6933   70.436   6.1124 -2.650185 8.353206 
1 1 1    3  -20   15 o   38.414   5.7277   20.479   5.5703   20.075   7.2543   21.058   8.6952   37.198   7.7204   37.539   8.9886 -0.3407936 11.84904 
1 1 1    3  -20   16 o   25.145   7.3361   9.1226   5.1155   9.3311   6.7527   8.8417   7.8367   25.669   8.5769   25.604   9.2008 0.6487465E-01 12.57844 
1 1 1    3  -20   17 f   54.743   4.2455   40.474   6.0221   36.667   7.9598   45.570   9.2092   51.216   6.0692   57.027   6.2882 -5.810555 8.739394 
1 1 1    3  -20   18 o   21.087   6.8129   6.2433   4.2752   6.3314   5.5298   6.1125   6.7403   21.766   7.7387   22.276   8.4366 -0.5098305 11.44831 
1 1 1    3  -20   19 o   12.238   5.5311  -1.5759   3.7734   0.5366   5.0279  -4.3004   5.7099   15.783   6.7802   13.796   6.4381 1.986813 9.349872 
1 1 1    3  -20   20 o   40.868   4.4624   23.028   4.6853   24.381   6.1727   21.189   7.1964   41.294   5.8909   37.393   7.6278 3.901115 9.637722 
1 1 1    3  -20   21 o   47.010   4.1483   30.319   5.0405   34.709   6.8013   24.970   7.5077   49.569   5.3382   40.632   7.3458 8.937180 9.080564 
1 1 1    3  -20   22 o   28.750   5.3749   11.952   3.8872   16.335   5.4603   7.4473   5.5352   33.023   6.5628   22.343   7.7583 10.67908 10.16182 
1 1 1    3  -20   23 o   10.045   4.7011  -2.5621   3.0804  -0.1173   4.5666  -4.6033   4.1727   14.288   6.2942   10.954   5.2276 3.334809 8.181927 
1 1 1    3  -20   24 o   15.532   5.8052   3.0203   3.1686   3.1727   4.5947   2.8822   4.3755   16.991   6.8094   16.508   6.6348 0.4829597 9.507293 
1 1 1    3  -20   25 o   14.534   6.2369   0.9416   4.2462   2.2116   6.7515   0.1106   5.4615   18.006   7.7961   15.390   6.8260 2.615212 10.36215 
1 1 1    3  -19    0 o   44.305   4.6295   26.237   5.2774   32.626   6.1853   9.1408   10.118   49.404   4.8568   28.108   10.400 21.29602 11.47786 
1 1 1    3  -19    1 o   55.161   3.9746   40.305   5.6872   40.054   6.6537   40.985   10.957   54.835   4.6916   54.514   7.9286 0.3208008 9.212659 
1 1 1    3  -19    2 o   93.878   3.4051  115.853   8.3481  118.530   10.254  110.591   14.377   94.805   4.1416   90.865   6.0939 3.940422 7.368065 
1 1 1    3  -19    3 o   93.663   3.3113  115.266   8.0996  119.643   9.9798  106.816   13.864   95.288   4.0104   89.356   5.9756 5.931549 7.196599 
1 1 1    3  -19    4 o   24.731   8.1115   8.0224   6.0493   4.5902   7.6740   13.656   9.8314   22.768   8.9021   31.715   10.338 -8.946819 13.64255 
1 1 1    3  -19    5 o   59.938   4.7913   47.805   7.4372   52.015   10.023   42.645   11.094   62.142   6.2611   55.708   7.8430 6.433632 10.03569 
1 1 1    3  -19    6 o   51.014   7.0522   35.530   9.1439   35.530   9.1439   0.0000   0.0000   51.014   7.0522  ?   ?  0.000000 7.052193 
1 1 1    3  -19    7 o   85.429   3.9451   96.138   8.8015   93.246   11.557  100.131   13.580   83.676   5.3164   86.478   6.0514 -2.801285 8.055068 
1 1 1    3  -19    8 o  103.736   3.7160  141.630   10.067  142.969   13.470  139.936   15.151  103.905   4.9642  102.425   5.6866 1.479385 7.548569 
1 1 1    3  -19    9 o   76.261   4.0285   76.870   7.9946   75.884   10.425   78.277   12.457   75.429   5.3264   76.298   6.3083 -0.8684921 8.256229 
1 1 1    3  -19   10 o  107.091   3.6116  150.951   10.101  142.601   13.251  162.533   15.605  103.744   4.8908  110.581   5.4037 -6.836952 7.288351 
1 1 1    3  -19   11 o   67.246   4.3965   60.035   7.6784   70.254   10.311   47.313   11.505   72.447   5.4907   58.632   7.6997 13.81505 9.456919 
1 1 1    3  -19   12 o   45.503   5.4726   27.966   6.3728   23.660   8.2653   34.278   10.007   41.039   7.9996   49.606   7.9968 -8.566963 11.31115 
1 1 1    3  -19   13 o   91.253   5.8043  111.913   13.760   0.0000   0.0000  111.913   13.760  ?   ?    91.253   5.8043 0.000000 5.804333 
1 1 1    3  -19   14 o   92.940   3.8115  114.183   9.2511  112.496   12.532  116.202   13.713   91.607   5.2606   92.911   5.6790 -1.304024 7.741101 
1 1 1    3  -19   15 f  117.476   3.5995  182.482   11.043  191.204   15.470  173.421   15.769  119.586   4.9536  113.690   5.3111 5.895363 7.262622 
1 1 1    3  -19   16 o   14.891   6.5153  -0.6779   4.8202   2.2302   6.3635  -4.5926   7.3833   19.161   7.8886   16.338   7.5177 2.823578 10.89705 
1 1 1    3  -19   17 o   55.666   4.4272   41.690   6.3828   52.272   8.8804   30.381   9.1803   61.873   5.5550   45.959   7.9357 15.91457 9.686773 
1 1 1    3  -19   23 o   35.117   10.793   21.900   10.856   0.0000   0.0000   21.900   10.856  ?   ?    35.117   10.793 0.000000 10.79287 
1 1 1    3  -19   24 o   36.926   4.2791   18.977   4.0501   20.165   5.5093   17.581   5.9742   37.123   5.8785   33.888   6.9829 3.235054 9.127885 
1 1 1    3  -19   25 o   41.122   3.8264   23.335   4.0620   26.211   5.7777   20.524   5.7121   42.596   5.3091   37.072   6.1132 5.524200 8.096738 
1 1 1    3  -19   26 o   18.745   5.7136   5.2346   3.0502   9.2441   4.4142   1.5710   4.2195   24.256   6.7312   15.089   6.3346 9.166584 9.243197 
1 1 1    3  -18    0 o   56.018   3.8309   41.448   5.5706   43.504   6.5921   36.313   10.419   57.286   4.4411   51.401   8.0234 5.884632 9.170522 
1 1 1    3  -18    1 o   51.610   4.1008   35.265   5.4816   42.795   6.5020   16.762   10.192   56.827   4.4159   34.701   10.415 22.12662 11.31228 
1 1 1    3  -18    2 o  133.676   3.6274  234.714   12.663  248.896   17.854  220.355   17.964  137.297   4.9793  129.082   5.3290 8.215210 7.293271 
1 1 1    3  -18    3 o   48.750   5.2284   31.756   6.5525   24.655   8.6262   41.441   10.075   42.179   8.1260   55.285   7.1452 -13.10648 10.82059 
1 1 1    3  -18    4 o   32.330   6.9303   14.447   5.6755   17.432   7.3433   10.017   8.9440   35.353   8.1243   28.359   9.8612 6.994097 12.77684 
1 1 1    3  -18    5 o   72.426   6.2245   70.145   11.659   0.0000   0.0000   70.145   11.659  ?   ?    72.426   6.2245 0.000000 6.224452 
1 1 1    3  -18    6 o   75.489   3.9700   75.128   7.7991   79.988   10.360   68.771   11.849   77.654   5.1375   71.660   6.3987 5.993523 8.205939 
1 1 1    3  -18    7 o   35.457   8.5664   17.604   7.8435   19.034   13.347   16.849   9.6942   37.239   12.038   34.731   10.089 2.507332 15.70717 
1 1 1    3  -18    8 o  129.701   3.4994  220.890   11.853  217.619   15.941  224.934   17.726  128.436   4.7526  130.445   5.2035 -2.008331 7.047242 
1 1 1    3  -18    9 o   57.498   4.5495   43.853   6.7757   55.203   9.1394   30.002   10.096   64.341   5.4919   46.448   8.6415 17.89282 10.23898 
1 1 1    3  -18   10 o   18.381   7.2889   2.5384   5.2103  -0.5908   6.5707   7.8391   8.5519   17.773   7.6933   26.204   9.5829 -8.430758 12.28893 
1 1 1    3  -18   11 o   17.873   7.4179   1.2357   5.6899   4.4824   6.7938  -6.3911   10.413   21.865   8.4240   19.664   9.0035 2.201742 12.32993 
1 1 1    3  -18   16 f   52.869   4.5618   37.361   6.2368   34.163   8.1669   41.835   9.6604   49.977   6.4047   55.213   6.8467 -5.235512 9.375373 
1 1 1    3  -18   17 o   97.336   5.2610  127.268   13.323   0.0000   0.0000  127.268   13.323  ?   ?    97.336   5.2610 0.000000 5.260958 
1 1 1    3  -18   18 o   77.510   3.6065   79.568   7.3001   84.983   10.094   73.629   10.571   79.500   4.8854   73.676   5.5344 5.824501 7.382179 
1 1 1    3  -18   19 o   89.291   3.5504  105.743   8.2790  109.597   11.309  101.292   12.154   90.201   4.8181   86.358   5.4164 3.842712 7.249235 
1 1 1    3  -18   20 o   34.846   5.5848   16.907   4.9106   23.176   6.6084   9.1764   7.3381   40.539   6.4587   25.740   8.9332 14.79986 11.02346 
1 1 1    3  -18   21 o   45.844   4.5422   28.612   5.3665   27.598   7.3110   29.797   7.9021   44.081   6.5499   45.676   6.8347 -1.594852 9.466475 
1 1 1    3  -18   22 o   40.067   4.6600   22.087   4.7849   27.002   6.7302   17.063   6.8042   43.631   6.0710   33.626   7.8849 10.00505 9.951345 
1 1 1    3  -18   23 o   24.260   5.7838   8.5448   3.6126   11.354   4.6203   4.1256   5.7951   27.741   6.4924   19.538   7.7062 8.203526 10.07661 
1 1 1    3  -18   24 o   31.863   4.8104   14.267   3.8782   12.154   4.9371   17.673   6.2670   28.454   6.7465   34.154   7.2504 -5.699492 9.903707 
1 1 1    3  -18   25 o   18.260   5.8873   4.7730   3.1937   5.0339   4.4848   4.5045   4.5491   19.197   6.9519   18.636   6.9576 0.5611839 9.835484 
1 1 1    3  -18   26 o   17.856   6.9349   3.8870   4.6331   0.0000   0.0000   3.8870   4.6331  ?   ?    17.856   6.9349 0.000000 6.934887 
1 1 1    3  -18   27 o   54.079   4.6685   41.317   6.5286   0.0000   0.0000   41.317   6.5286  ?   ?    54.079   4.6685 0.000000 4.668468 
1 1 1    3  -17    0 o   24.951   6.2626   8.5766   4.0744   9.5346   4.6081   5.1452   8.7216   26.286   6.6946   24.317   9.4951 1.969345 11.61780 
1 1 1    3  -17    1 o   43.665   5.7205   25.631   6.3663   24.260   8.4718   27.410   9.6493   41.914   8.0321   44.463   8.6212 -2.549187 11.78306 
1 1 1    3  -17    2 o  113.683   3.5570  169.587   10.560  173.577   14.440  164.998   15.484  114.777   4.8173  111.799   5.3033 2.978767 7.164572 
1 1 1    3  -17    3 o   44.040   5.3950   25.979   6.0752   26.431   8.0659   25.387   9.2357   43.997   7.2741   42.782   8.5651 1.214951 11.23716 
1 1 1    3  -17    4 o   23.313   7.5329   7.0665   5.2264   7.6118   6.9327   6.3485   7.9549   24.985   8.6823   24.620   9.1989 0.3649769 12.64916 
1 1 1    3  -17    5 o   89.822   3.5343  105.852   8.2906   96.533   10.864  118.845   12.829   85.457   4.8884   94.775   5.2030 -9.318504 7.139136 
1 1 1    3  -17    6 o   60.576   4.3600   48.506   6.8512   48.849   9.0825   48.054   10.436   60.505   5.8198   59.772   6.8070 0.7332344 8.955774 
1 1 1    3  -17   10 o   38.159   5.6031   19.646   5.4175   22.783   7.1034   15.284   8.3757   40.852   6.9042   33.157   9.2972 7.695183 11.58045 
1 1 1    3  -17   11 o   40.165   5.3341   21.672   5.4567   20.200   7.1378   23.741   8.4644   38.286   7.4066   41.411   8.1171 -3.124481 10.98843 
1 1 1    3  -17   12 f   26.739   7.0938   9.8783   5.0352   9.6096   6.5397   10.270   7.8908   26.790   8.4005   28.050   9.2673 -1.260275 12.50807 
1 1 1    3  -17   13 f   70.702   3.9147   65.937   7.1998   63.401   9.7231   69.015   10.713   68.999   5.4400   71.926   5.7514 -2.927071 7.916584 
1 1 1    3  -17   14 o  174.753   3.5614  401.312   16.253  390.356   22.355  413.598   23.673  171.830   4.9816  176.807   5.1270 -4.976654 7.148634 
1 1 1    3  -17   15 o   45.302   4.9149   27.450   5.7214   26.711   7.7786   28.322   8.4449   44.159   6.9769   45.382   7.3790 -1.222790 10.15512 
1 1 1    3  -17   16 o   26.987   7.0950   10.150   5.0665   13.501   6.6857   5.6306   7.7651   30.980   8.1529   23.650   9.0317 7.329866 12.16721 
1 1 1    3  -17   17 o   58.978   4.1482   46.171   6.3486   47.189   8.7472   45.038   9.2287   59.199   5.7296   57.664   6.2271 1.535049 8.461990 
1 1 1    3  -17   18 o   91.464   3.5287  110.338   8.4286  120.888   11.949   99.891   11.891   95.211   4.8214   86.337   5.2994 8.874557 7.164484 
1 1 1    3  -17   19 o   36.662   5.4274   18.413   5.0394   15.892   6.7457   21.596   7.5807   33.263   7.8856   38.948   7.7257 -5.685509 11.03941 
1 1 1    3  -17   20 o   74.701   3.5617   73.922   6.9483   66.688   9.3088   83.022   10.441   70.255   5.1086   78.416   5.1267 -8.160881 7.237505 
1 1 1    3  -17   21 o   54.696   4.0627   40.111   5.7617   39.823   8.0398   40.414   8.2612   53.776   5.8176   54.118   5.9432 -0.3419800 8.316578 
1 1 1    3  -17   22 o   17.766   6.3537   3.8844   3.7329   4.5723   4.8629   2.8976   5.8246   19.554   7.2146   18.875   7.6306 0.6787186 10.50126 
1 1 1    3  -17   23 o   21.120   6.3400   6.3695   3.7767   3.3586   5.2207   9.6747   5.4700   18.507   7.3097   25.568   7.6198 -7.060917 10.55908 
1 1 1    3  -17   24 o   39.655   3.9294   21.390   4.0157   17.873   5.1321   26.943   6.4492   35.421   5.7448   43.594   5.8093 -8.173168 8.170117 
1 1 1    3  -17   25 o   29.852   4.4960   12.428   3.3964   9.6546   4.4402   16.340   5.2730   25.417   6.6226   33.417   6.2725 -8.000578 9.121560 
1 1 1    3  -17   26 o   22.567   5.4330   7.4528   3.1635   9.8519   4.4954   5.0990   4.4527   25.461   6.6781   19.276   6.9345 6.184727 9.627226 
1 1 1    3  -17   27 o   44.099   3.5790   26.590   4.0863   25.076   5.8149   28.068   5.7434   41.603   5.4859   44.366   5.0469 -2.763271 7.454269 
1 1 1    3  -17   28 o   50.381   4.8321   36.045   6.2796   36.045   6.2796   0.0000   0.0000   50.381   4.8321  ?   ?  0.000000 4.832059 
1 1 1    3  -16    0 o   61.065   4.1717   49.214   6.6129   37.734   8.6506   65.355   10.257   53.014   6.3762   70.134   5.6482 -17.11999 8.518151 
1 1 1    3  -16    1 o  160.625   3.4214  338.254   14.352  350.830   20.068  325.087   20.534  163.290   4.7059  157.107   5.0048 6.183182 6.869762 
1 1 1    3  -16    2 o   48.916   5.4301   31.932   6.8196   32.495   8.1469   30.614   12.465   49.124   6.5109   46.692   10.480 2.432095 12.33778 
1 1 1    3  -16    5 o   36.788   5.7261   18.275   5.3223   20.118   6.9806   15.715   8.2254   38.316   7.2415   33.664   9.1269 4.652424 11.65070 
1 1 1    3  -16    6 o   80.576   3.5201   85.129   7.4073   85.427   9.9144   84.751   11.144   80.445   4.7402   80.004   5.3648 0.4414139 7.158987 
1 1 1    3  -16    7 o   13.403   6.0130  -1.9894   4.3657  -5.4496   5.6939   2.9465   6.8004   13.726   6.4134   20.728   8.2923 -7.002636 10.48302 
1 1 1    3  -16    8 o   37.351   8.1876   19.327   7.7662   0.0000   0.0000   19.327   7.7662  ?   ?    37.351   8.1876 0.000000 8.187577 
1 1 1    3  -16    9 o   44.237   4.7688   26.047   5.4222   31.637   7.3894   19.526   7.9810   48.575   5.9495   37.508   8.3611 11.06651 10.26182 
1 1 1    3  -16   10 f   80.510   3.4865   85.002   7.3304   91.115   10.244   78.587   10.494   83.071   4.7417   77.030   5.2478 6.040993 7.072693 
1 1 1    3  -16   11 o   31.793   6.0704   13.806   4.8563   10.611   6.3991   18.144   7.4574   27.919   8.2220   36.165   8.0975 -8.245914 11.53999 
1 1 1    3  -16   12 o  110.731   3.2951  160.754   9.5286  156.980   12.822  165.408   14.240  109.234   4.4948  112.056   4.8660 -2.821785 6.624332 
1 1 1    3  -16   13 o  134.605   3.3012  237.583   11.605  226.540   15.675  250.976   17.263  131.186   4.5753  138.027   4.7890 -6.841095 6.623309 
1 1 1    3  -16   14 o   76.570   3.5948   76.965   7.1884   79.006   9.8438   74.633   10.522   77.251   4.9048   74.962   5.4111 2.289185 7.303207 
1 1 1    3  -16   15 o   77.439   3.5991   78.760   7.2786   85.029   10.299   72.505   10.288   80.108   4.9472   73.851   5.3711 6.257645 7.302293 
1 1 1    3  -16   16 o   43.455   5.0286   25.283   5.6012   33.818   7.9277   16.775   7.9149   50.063   6.1960   34.544   8.7606 15.51861 10.73029 
1 1 1    3  -16   17 f   67.327   3.6931   59.801   6.4686   66.758   9.1800   52.940   9.1165   70.858   4.9928   62.905   5.6082 7.953117 7.508703 
1 1 1    3  -16   18 o   75.021   3.5497   74.059   6.9545   88.948   10.173   60.994   9.5293   81.827   4.7812   67.524   5.4504 14.30322 7.250246 
1 1 1    3  -16   19 o   26.051   6.7091   9.4925   4.5921   10.329   6.3287   8.5621   6.6733   27.264   8.2123   25.478   8.5263 1.785830 11.83803 
1 1 1    3  -16   20 o   34.353   5.3677   16.158   4.6580   17.035   6.7876   15.377   6.4040   34.579   7.7125   32.854   7.6129 1.725353 10.83695 
1 1 1    3  -16   21 o   48.197   4.1069   31.094   5.1200   42.304   7.8165   22.670   6.7760   55.800   5.4329   40.251   6.6803 15.54885 8.610610 
1 1 1    3  -16   22 o   56.738   3.7221   42.939   5.4846   43.446   7.8536   42.457   7.6626   56.431   5.3949   55.812   5.3217 0.6191368 7.577966 
1 1 1    3  -16   23 o   11.183   5.0757  -1.6749   3.2172  -3.1394   4.0140   0.9559   5.3800   11.758   5.4570   16.797   7.1074 -5.039001 8.960754 
1 1 1    3  -16   24 o   21.819   6.0165   6.8335   3.5392   8.1703   4.8450   5.3042   5.1822   23.710   7.1953   20.453   7.4627 3.257866 10.36650 
1 1 1    3  -16   25 o   28.247   4.7060   11.148   3.3494   10.816   4.2940   11.664   5.3523   27.241   6.1780   27.874   7.2752 -0.6322441 9.544456 
1 1 1    3  -16   26 o   24.755   5.3900   8.8366   3.3858   13.172   4.5759   3.5912   5.0332   30.055   6.0395   18.288   7.1918 11.76706 9.391372 
1 1 1    3  -16   27 o   43.662   3.5068   25.900   3.9649   23.487   5.3361   28.875   5.9244   40.681   5.1371   45.171   5.1121 -4.489655 7.247353 
1 1 1    3  -16   28 o   45.261   3.5180   27.961   4.1256   25.597   5.6341   30.695   6.0578   42.225   5.2205   46.383   5.0844 -4.157543 7.287318 
1 1 1    3  -15    1 o  144.909   3.3133  275.061   12.539  287.440   17.586  262.263   17.882  147.927   4.5524  141.244   4.8480 6.683380 6.650318 
1 1 1    3  -15    2 o   48.792   4.4333   31.512   5.5873   35.034   7.5196   27.171   8.3484   51.252   5.7155   44.702   7.4108 6.549515 9.358753 
1 1 1    3  -15    3 o  143.577   3.2623  269.982   12.232  271.335   16.806  268.457   17.838  143.747   4.4768  142.927   4.7790 0.8205109 6.548283 
1 1 1    3  -15    4 o  182.776   3.4227  437.651   16.338  452.557   23.153  422.869   23.057  185.575   4.7775  179.350   4.9227 6.225342 6.859808 
1 1 1    3  -15    5 o   38.159   5.2243   19.507   5.0694   18.330   6.5140   21.313   8.0726   36.613   7.0687   39.343   8.1259 -2.729942 10.77019 
1 1 1    3  -15    6 o   41.990   4.7095   23.452   5.0754   23.645   6.6649   23.186   7.8305   41.871   6.2895   41.188   7.5585 0.6834831 9.833103 
1 1 1    3  -15    7 o  145.526   3.2646  277.379   12.407  283.849   17.256  270.455   17.852  147.013   4.4945  143.451   4.7653 3.561661 6.550501 
1 1 1    3  -15    8 o  156.737   4.5475  322.719   18.614  322.719   18.614   0.0000   0.0000  156.737   4.5475  ?   ?  0.000000 4.547519 
1 1 1    3  -15    9 o   93.968   3.2391  115.665   7.9486  112.961   10.867  118.776   11.657   92.728   4.4873   95.057   4.6959 -2.329414 6.495182 
1 1 1    3  -15   10 o  119.448   3.1476  186.888   9.8188  185.229   13.611  188.687   14.178  118.743   4.3893  119.822   4.5309 -1.079536 6.308284 
1 1 1    3  -15   11 o   75.509   3.3572   74.720   6.6202   77.257   9.0985   71.866   9.6505   76.527   4.5735   73.716   5.0432 2.810905 6.808163 
1 1 1    3  -15   12 o   70.227   3.4767   64.659   6.3762   61.301   8.5489   68.868   9.5721   68.083   4.8397   72.131   5.1146 -4.047974 7.041428 
1 1 1    3  -15   13 o   46.682   4.3701   28.888   5.2656   27.564   7.1429   30.464   7.7929   45.241   6.2096   47.549   6.4416 -2.308037 8.947219 
1 1 1    3  -15   14 o  161.096   3.3312  340.223   14.015  352.366   20.024  328.562   19.622  163.629   4.6859  157.986   4.7558 5.642227 6.676407 
1 1 1    3  -15   15 o   26.235   6.1852   9.4764   4.1686   10.211   5.6108   8.5714   6.2281   27.267   7.5968   25.570   8.2191 1.696383 11.19215 
1 1 1    3  -15   16 o   30.737   5.9480   12.926   4.6019   16.836   6.5213   9.0475   6.4949   34.889   7.3873   26.187   8.3908 8.702703 11.17934 
1 1 1    3  -15   18 o   30.744   5.6637   12.919   4.3798   8.8592   6.0214   17.480   6.3822   25.699   8.0612   35.545   7.1234 -9.846037 10.75758 
1 1 1    3  -15   19 o   38.752   4.8623   20.174   4.8124   23.148   7.0330   17.556   6.5993   41.059   6.7968   35.504   7.3591 5.554623 10.01760 
1 1 1    3  -15   20 o  126.133   3.2191  209.221   10.604  212.965   15.212  205.683   14.789  126.792   4.5940  124.624   4.5441 2.167213 6.461721 
1 1 1    3  -15   21 o   33.531   5.1800   15.347   4.3898   18.608   6.1784   12.023   6.2381   36.523   6.7254   29.069   7.9762 7.453968 10.43319 
1 1 1    3  -15   22 o   26.706   5.7664   9.9810   3.9040   5.2715   5.2297   15.909   5.8674   20.864   7.5142   33.520   6.9315 -12.65570 10.22296 
1 1 1    3  -15   23 o   47.229   3.8029   29.826   4.6508   31.256   6.7926   28.564   6.3810   47.742   5.5516   45.651   5.4608 2.091751 7.787221 
1 1 1    3  -15   24 o   41.287   3.9437   22.960   4.2005   23.261   5.9412   22.659   5.9397   40.897   5.7192   40.318   5.8090 0.5789680 8.151914 
1 1 1    3  -15   25 o   79.386   3.0828   83.691   6.3912   76.296   8.6352   92.650   9.5042   75.017   4.4274   82.696   4.4168 -7.679581 6.253804 
1 1 1    3  -15   26 o   34.115   3.9867   15.895   3.4848   13.450   4.4462   19.790   5.6112   30.625   5.7710   37.191   5.9800 -6.565765 8.310517 
1 1 1    3  -15   27 o   27.206   4.6905   10.420   3.2123   10.394   4.1845   10.456   5.0124   26.559   6.1535   26.253   7.1277 0.3068752 9.416467 
1 1 1    3  -15   28 o   36.190   3.8568   18.007   3.5889   19.058   4.8480   16.732   5.3382   36.509   5.2345   33.522   6.3298 2.987476 8.213781 
1 1 1    3  -15   29 o   18.367   6.6844   4.6241   4.1538   4.6241   4.1538   0.0000   0.0000   18.367   6.6844  ?   ?  0.000000 6.684414 
1 1 1    3  -14    0 o  129.163   3.1767  218.355   10.715  212.788   14.500  225.053   15.905  127.373   4.3591  130.952   4.6508 -3.579285 6.374334 
1 1 1    3  -14    1 o  189.554   3.4331  470.418   16.994  470.286   23.496  470.562   24.610  189.297   4.7529  189.306   4.9780 -0.8911133E-02 6.882632 
1 1 1    3  -14    2 o  122.630   3.1736  196.800   10.163  198.194   13.897  195.196   14.902  122.947   4.3283  121.971   4.6784 0.9757996 6.373466 
1 1 1    3  -14    3 o   58.848   3.8191   45.553   5.8375   49.931   8.0373   40.664   8.4925   61.463   5.0520   55.274   5.9785 6.188248 7.827253 
1 1 1    3  -14    4 o  173.779   3.3105  395.280   15.024  400.967   21.114  389.447   21.382  174.825   4.6246  172.273   4.7527 2.552322 6.631369 
1 1 1    3  -14    5 o  102.586   4.2668  137.978   11.431  137.978   11.431   0.0000   0.0000  102.586   4.2668  ?   ?  0.000000 4.266819 
1 1 1    3  -14    6 o   66.211   3.4921   57.563   6.0168   59.890   8.0384   54.599   9.0735   67.406   4.5938   64.215   5.4625 3.191292 7.137360 
1 1 1    3  -14    7 o   38.758   4.7002   20.004   4.6600   16.983   6.1529   24.067   7.1366   35.266   6.9279   42.202   6.6991 -6.935806 9.637124 
1 1 1    3  -14    8 o   32.006   5.5426   13.858   4.4649   14.510   5.9037   12.986   6.8245   32.507   7.1487   30.754   8.3031 1.752911 10.95650 
1 1 1    3  -14    9 o  189.718   4.8979  472.931   24.267   0.0000   0.0000  472.931   24.267  ?   ?   189.718   4.8979 0.000000 4.897946 
1 1 1    3  -14   10 o   36.289   4.9013   17.615   4.5262   19.919   6.2020   14.990   6.6204   38.342   6.4208   32.964   7.8102 5.378334 10.11070 
1 1 1    3  -14   11 o  100.830   3.0489  133.100   8.0284  140.237   11.353  125.960   11.355  103.377   4.2053   97.946   4.4391 5.430923 6.114745 
1 1 1    3  -14   12 o   34.619   4.8058   16.053   4.2277   17.579   5.8124   14.337   6.1605   35.947   6.4275   32.240   7.4643 3.707077 9.850286 
1 1 1    3  -14   13 o   81.505   3.0982   87.002   6.5947   99.251   9.5360   75.775   9.1299   86.945   4.1998   75.786   4.6352 11.15913 6.254904 
1 1 1    3  -14   14 o   44.960   3.9137   26.724   4.5494   26.458   6.3214   27.009   6.5524   44.454   5.5671   44.892   5.7190 -0.4372749 7.981195 
1 1 1    3  -14   15 o   65.735   3.3437   56.781   5.7211   55.099   8.0268   58.518   8.1564   64.534   4.7971   66.529   4.7252 -1.995178 6.733461 
1 1 1    3  -14   16 o   64.451   3.3467   54.602   5.6136   56.088   7.8179   53.021   8.0655   65.131   4.6264   63.264   4.9205 1.867134 6.753877 
1 1 1    3  -14   17 o  137.304   3.1383  247.106   11.253  247.668   15.900  246.542   15.929  137.201   4.4375  136.884   4.4559 0.3164825 6.288618 
1 1 1    3  -14   18 f   68.149   3.3170   60.932   5.9033   56.606   8.2600   65.448   8.4399   65.329   4.8767   70.325   4.6212 -4.995857 6.718455 
1 1 1    3  -14   19 o  109.588   3.1401  157.558   8.9867  148.401   12.507  167.330   12.921  106.090   4.5144  112.682   4.3908 -6.592590 6.297501 
1 1 1    3  -14   20 f  114.983   3.1454  173.592   9.4450  199.052   14.347  154.116   12.548  122.782   4.4742  108.045   4.4471 14.73678 6.308370 
1 1 1    3  -14   21 o   48.437   3.8548   31.131   4.8358   30.886   7.0811   31.345   6.6198   47.772   5.7945   48.255   5.3426 -0.4834175 7.881576 
1 1 1    3  -14   22 o   28.454   5.6350   11.216   4.0392   10.546   5.9260   11.798   5.5201   27.336   7.8731   28.854   7.3155 -1.518122 10.74721 
1 1 1    3  -14   23 o   32.433   4.8071   14.349   3.9483   10.971   5.2632   18.696   5.9709   27.728   7.2034   36.559   6.4917 -8.831089 9.696940 
1 1 1    3  -14   24 o   32.294   4.6756   14.253   3.8285   11.774   5.2055   17.173   5.6505   28.623   7.0179   34.897   6.4374 -6.274166 9.523220 
1 1 1    3  -14   25 o  111.759   3.0441  165.393   8.8844  170.682   12.720  160.355   12.414  112.739   4.3205  109.254   4.3510 3.485306 6.131688 
1 1 1    3  -14   26 o   60.574   4.6309   50.056   7.2702   0.0000   0.0000   50.056   7.2702  ?   ?    60.574   4.6309 0.000000 4.630931 
1 1 1    3  -14   27 o   16.288   5.5871   3.4897   2.8663  -0.2966   3.5803   10.248   4.7834   12.869   5.6233   26.210   6.8955 -13.34084 8.897690 
1 1 1    3  -14   28 o   61.619   3.0668   50.757   4.9352   36.959   6.2200   74.203   8.1082   51.627   4.6637   73.629   4.2346 -22.00200 6.299423 
1 1 1    3  -14   29 o   36.769   3.7830   18.575   3.5807   17.811   4.8931   19.455   5.2539   35.057   5.5278   36.566   5.6866 -1.509125 7.930578 
1 1 1    3  -13    0 o  100.216   3.1975  131.362   8.3683  126.016   11.138  138.290   12.680   98.086   4.3483  102.723   4.7267 -4.637047 6.422568 
1 1 1    3  -13    1 o  152.882   3.2312  305.693   12.901  322.396   18.380  289.473   18.112  156.884   4.4861  148.639   4.6660 8.245239 6.472761 
1 1 1    3  -13    2 o  254.765   3.9126  849.492   26.032  884.473   37.841  818.065   35.867  259.644   5.5807  249.724   5.4997 9.920471 7.835268 
1 1 1    3  -13    3 o  147.304   3.1732  283.763   12.207  292.506   17.281  275.056   17.246  149.447   4.4277  144.908   4.5572 4.538895 6.353975 
1 1 1    3  -13    4 f  124.949   3.0764  204.156   10.039  212.913   14.041  194.999   14.358  127.519   4.2163  122.012   4.5060 5.506172 6.170968 
1 1 1    3  -13    5 o  146.080   3.1085  279.070   11.859  277.053   16.372  281.297   17.200  145.447   4.3104  146.538   4.4944 -1.090683 6.227270 
1 1 1    3  -13    6 o   19.103   6.6015   4.3324   4.0053   3.7372   5.2316   5.1755   6.2260   19.738   7.4429   22.206   8.1681 -2.468281 11.05055 
1 1 1    3  -13    7 o   87.148   3.1002   99.340   7.0558  102.005   9.7071   96.355   10.274   88.245   4.2121   85.617   4.6119 2.628494 6.245926 
1 1 1    3  -13    8 o   94.109   3.0794  115.858   7.5682  111.367   10.156  121.465   11.349   92.193   4.2184   96.258   4.5146 -4.064789 6.178710 
1 1 1    3  -13    9 o   29.928   7.3796   12.295   5.7314   12.295   5.7314   0.0000   0.0000   29.928   7.3796  ?   ?  0.000000 7.379603 
1 1 1    3  -13   10 o   76.472   3.1306   76.533   6.2522   80.450   8.7598   72.466   8.9264   78.210   4.3054   74.171   4.6315 4.038452 6.323575 
1 1 1    3  -13   11 o  176.333   3.2577  407.068   15.002  404.460   20.977  409.798   21.463  175.544   4.5758  176.683   4.6515 -1.139511 6.524919 
1 1 1    3  -13   12 o   90.061   2.9851  106.155   7.0208  100.429   9.6357  112.636   10.251   87.497   4.2169   92.661   4.2361 -5.163261 5.977155 
1 1 1    3  -13   13 o   72.695   3.1386   69.190   5.9584   63.489   8.1584   75.708   8.7228   69.389   4.5269   75.814   4.4249 -6.424706 6.330308 
1 1 1    3  -13   14 o  118.452   4.2828  184.204   13.248  184.204   13.248   0.0000   0.0000  118.452   4.2828  ?   ?  0.000000 4.282779 
1 1 1    3  -13   15 o  200.185   3.4387  525.197   17.977  559.679   26.738  496.752   24.286  206.243   4.9643  194.356   4.7847 11.88750 6.894790 
1 1 1    3  -13   16 o   73.116   3.0886   70.023   5.8976   74.310   8.5262   66.090   8.1664   75.081   4.3673   70.780   4.4405 4.300690 6.228273 
1 1 1    3  -13   17 o  108.563   3.0013  154.373   8.5093  166.873   12.663  144.080   11.490  112.690   4.3028  104.727   4.2013 7.963135 6.013696 
1 1 1    3  -13   18 f   88.671   3.0644  103.025   7.0962  101.508   10.122  104.491   9.9510   87.739   4.4320   89.152   4.2740 -1.413246 6.157135 
1 1 1    3  -13   19 o   97.488   3.0451  124.585   7.7525  125.499   11.038  123.696   10.891   97.651   4.3283   96.952   4.3015 0.6995316 6.102220 
1 1 1    3  -13   20 o   93.037   3.0904  113.536   7.5087  119.451   10.982  108.343   10.290   95.208   4.4168   90.686   4.3448 4.521416 6.195571 
1 1 1    3  -13   21 o   91.208   3.0674  109.195   7.3063  105.829   10.413  112.459   10.254   89.533   4.4534   92.340   4.2522 -2.806473 6.157488 
1 1 1    3  -13   22 o   40.997   4.1111   22.416   4.3423   19.434   6.3202   25.082   5.9761   37.487   6.7020   43.073   5.4336 -5.586315 8.627907 
1 1 1    3  -13   23 o   83.530   3.0605   91.873   6.6761   96.921   9.6512   87.241   9.2449   85.329   4.3454   80.929   4.3907 4.400238 6.177436 
1 1 1    3  -13   24 o   48.227   3.5539   30.947   4.4444   29.142   6.1581   32.910   6.4208   46.307   5.1810   49.284   5.0606 -2.976551 7.242378 
1 1 1    3  -13   25 f  114.342   3.0114  172.737   8.9922  172.023   12.799  173.433   12.636  113.405   4.3216  113.915   4.2476 -0.5099106 6.059588 
1 1 1    3  -13   26 o   90.063   3.0088  107.470   7.0768  104.677   9.8748  110.420   10.147   88.229   4.2857   90.616   4.2878 -2.387016 6.062389 
1 1 1    3  -13   27 o   57.333   4.6906   45.010   6.9617   0.0000   0.0000   45.010   6.9617  ?   ?    57.333   4.6906 0.000000 4.690649 
1 1 1    3  -13   28 o   36.184   3.7445   17.803   3.4872   12.574   4.5819   25.002   5.3760   29.344   6.1746   42.366   4.9525 -13.02212 7.915379 
1 1 1    3  -13   29 o   25.408   4.7933   9.1964   3.0639   11.129   4.1807   6.9545   4.5032   27.443   6.0006   21.620   6.9930 5.823235 9.214622 
1 1 1    3  -13   30 o   26.352   6.5647   10.628   4.5010   10.628   4.5010   0.0000   0.0000   26.352   6.5647  ?   ?  0.000000 6.564679 
1 1 1    3  -12    0 o  108.496   3.1568  153.872   8.9444  170.760   12.644  136.957   12.655  114.246   4.2379  102.290   4.7372 11.95560 6.356131 
1 1 1    3  -12    1 o   65.207   3.7690   55.787   6.3908   67.093   9.0152   44.366   9.0608   71.430   4.8618   57.863   6.0874 13.56660 7.790589 
1 1 1    3  -12    2 o  336.856   4.6631  1484.92   41.022  1566.06   61.004  1417.95   55.423  345.521   6.7607  328.843   6.4537 16.67856 9.346494 
1 1 1    3  -12    3 o  447.831   5.8370  2627.74   68.265  2669.60   98.014  2588.31   95.132  450.584   8.3295  443.715   8.2097 6.869019 11.69529 
1 1 1    3  -12    4 o   40.952   4.8359   22.255   5.0720   16.443   6.6488   30.344   7.8444   34.720   7.5481   47.673   6.4677 -12.95361 9.940066 
1 1 1    3  -12    5 o   22.300   6.8867   6.5037   4.4140   14.369   6.0942  -2.1761   6.4019   32.439   7.3623   16.725   7.4056 15.71368 10.44253 
1 1 1    3  -12    6 o  214.969   3.5020  604.276   19.660  614.185   27.789  594.346   27.819  216.576   4.9132  213.039   5.0002 3.537109 7.010132 
1 1 1    3  -12    7 o  279.914   4.0790  1025.25   29.818  995.762   40.697  1059.42   43.811  275.592   5.6547  284.213   5.9027 -8.621033 8.174150 
1 1 1    3  -12    8 o   87.869   3.0154  100.945   6.9194  100.615   9.6061  101.302   9.9755   87.673   4.1955   87.964   4.3425 -0.2910461 6.038176 
1 1 1    3  -12    9 o   70.682   3.1663   65.338   5.8447   66.792   8.2304   63.858   8.3013   71.273   4.4439   69.667   4.5884 1.605942 6.387624 
1 1 1    3  -12   10 o  187.233   4.7234  459.558   23.096   0.0000   0.0000  459.558   23.096  ?   ?   187.233   4.7234 0.000000 4.723398 
1 1 1    3  -12   11 o  164.652   3.1513  354.705   13.550  351.957   19.014  357.540   19.316  163.853   4.4435  165.142   4.4789 -1.289124 6.309117 
1 1 1    3  -12   12 o  142.809   3.0028  266.844   11.199  265.684   15.768  268.025   15.909  142.355   4.2413  142.978   4.2606 -0.6230927 6.011763 
1 1 1    3  -12   13 o   52.858   3.3996   36.736   4.6678   36.962   6.6204   36.512   6.5824   52.833   4.8525   52.508   4.8553 0.3254814 6.864436 
1 1 1    3  -12   14 o  156.186   3.1279  319.341   12.758  326.444   18.312  312.641   17.785  157.709   4.4461  154.345   4.4123 3.364182 6.263906 
1 1 1    3  -12   15 o  195.432   3.3850  500.337   17.276  496.981   24.360  503.734   24.505  194.459   4.7969  195.776   4.7928 -1.317734 6.780955 
1 1 1    3  -12   16 o  109.250   2.9326  156.252   8.3670  151.779   11.781  160.805   11.885  107.530   4.1951  110.693   4.1115 -3.162598 5.873984 
1 1 1    3  -12   17 o   59.051   3.2834   45.828   5.0435   46.103   7.1677   45.560   7.0979   59.032   4.6880   58.684   4.6700 0.3480186 6.617171 
1 1 1    3  -12   18 o   95.582   2.9597  119.644   7.3879  125.450   10.708  114.369   10.206   97.729   4.1956   93.314   4.1881 4.415108 5.928162 
1 1 1    3  -12   19 o   93.736   4.2148  115.483   10.318   0.0000   0.0000  115.483   10.318  ?   ?    93.736   4.2148 0.000000 4.214771 
1 1 1    3  -12   20 o   37.596   4.2253   18.824   4.0766   16.522   5.4900   21.654   6.0865   34.773   6.2764   39.995   6.0134 -5.221645 8.692226 
1 1 1    3  -12   21 o   48.144   3.5813   30.616   4.4705   28.391   6.2813   32.899   6.3640   46.024   5.3243   49.662   4.9738 -3.637943 7.286019 
1 1 1    3  -12   22 o  102.669   2.9938  138.348   8.0270  138.639   11.491  138.071   11.218  102.500   4.2927  102.313   4.1984 0.1867142 6.004518 
1 1 1    3  -12   23 o   43.566   3.8233   25.235   4.3060   22.642   6.0568   27.886   6.1229   40.747   5.8605   45.471   5.2529 -4.723969 7.870129 
1 1 1    3  -12   24 o   13.183   5.3579   1.0060   2.8886   2.9829   4.1023  -0.9381   4.0681   17.268   6.5718   13.483   5.9400 3.785294 8.858430 
1 1 1    3  -12   25 o   62.138   3.1422   51.115   5.0825   47.782   7.1324   54.553   7.2445   59.602   4.6183   63.799   4.3745 -4.197594 6.361232 
1 1 1    3  -12   26 f  114.920   3.0057  174.624   9.0206  179.456   13.081  170.243   12.456  115.727   4.3284  112.782   4.2289 2.944481 6.051332 
1 1 1    3  -12   27 o   44.797   3.4709   26.900   4.0288   29.051   5.7752   24.861   5.6230   46.001   4.8820   42.386   5.1882 3.614590 7.123981 
1 1 1    3  -12   28 o   39.018   3.7882   20.647   3.8114   22.648   5.3939   18.651   5.3864   40.222   5.2611   36.132   5.9129 4.090561 7.914671 
1 1 1    3  -12   29 o   60.509   4.6362   50.559   7.2705   0.0000   0.0000   50.559   7.2705  ?   ?    60.509   4.6362 0.000000 4.636223 
1 1 1    3  -12   30 o   38.179   3.7551   19.980   3.6955   14.856   4.9276   26.567   5.5868   31.607   6.1913   43.309   5.0335 -11.70190 7.979242 
1 1 1    3  -11    0 o  427.344   5.6220  2390.27   62.743  2503.31   93.050  2296.03   84.965  436.761   8.1579  418.384   7.7762 18.37790 11.27035 
1 1 1    3  -11    1 o  175.476   4.7759  402.737   21.886   0.0000   0.0000  402.737   21.886  ?   ?   175.476   4.7759 0.000000 4.775864 
1 1 1    3  -11    2 o  258.157   3.9006  871.179   26.297  882.917   37.397  859.696   36.987  259.749   5.5130  256.309   5.5257 3.439728 7.805494 
1 1 1    3  -11    3 o  142.049   3.1333  263.664   11.623  294.976   17.215  237.429   15.758  150.197   4.3889  134.748   4.4779 15.44890 6.270080 
1 1 1    3  -11    4 o   97.820   3.1048  125.033   7.9315  115.035   10.679  137.331   11.845   93.795   4.3598  102.480   4.4258 -8.685081 6.212487 
1 1 1    3  -11    5 o  298.270   4.2513  1163.27   33.115  1122.18   44.855  1212.50   49.097  292.773   5.8665  304.285   6.1784 -11.51175 8.519913 
1 1 1    3  -11    6 o  235.169   3.6434  722.915   22.376  703.024   30.679  745.524   32.708  231.796   5.0680  238.682   5.2474 -6.885925 7.295188 
1 1 1    3  -11    7 o  207.630   3.4128  563.490   18.505  579.529   26.625  548.502   25.738  210.456   4.8443  204.747   4.8136 5.708511 6.829210 
1 1 1    3  -11    8 o  105.503   2.9777  145.471   8.2043  135.630   11.116  157.246   12.159  101.829   4.1801  109.641   4.2466 -7.811798 5.958745 
1 1 1    3  -11    9 o  187.452   3.2717  459.380   16.016  456.436   22.474  462.418   22.831  186.739   4.6084  187.954   4.6512 -1.215469 6.547612 
1 1 1    3  -11   10 o  108.263   4.0649  153.380   11.493  153.380   11.493   0.0000   0.0000  108.263   4.0649  ?   ?  0.000000 4.064899 
1 1 1    3  -11   11 o  110.645   2.9085  160.065   8.4042  152.600   11.636  168.206   12.151  107.963   4.1270  113.351   4.1049 -5.387932 5.820895 
1 1 1    3  -11   12 o   59.109   3.2452   45.846   4.9903   47.327   7.2463   44.511   6.8825   59.906   4.6687   58.097   4.5732 1.809170 6.535375 
1 1 1    3  -11   13 o  172.755   3.1715  390.517   14.309  408.882   20.916  374.362   19.617  176.577   4.5358  168.973   4.4455 7.603775 6.351051 
1 1 1    3  -11   14 o  129.544   2.9149  219.565   9.8611  223.145   14.112  216.148   13.786  130.463   4.1419  128.405   4.1110 2.058136 5.835699 
1 1 1    3  -11   15 o  128.171   2.9824  214.989   9.9827  211.743   14.160  218.196   14.075  127.050   4.2678  128.984   4.1785 -1.933800 5.972812 
1 1 1    3  -11   16 o   25.506   5.2465   8.8694   3.3780   6.7312   4.5624   11.464   5.0257   22.594   7.0054   28.878   6.7798 -6.284138 9.748960 
1 1 1    3  -11   17 o  145.053   3.0290  275.482   11.474  282.624   16.501  268.795   15.966  146.719   4.3066  143.091   4.2725 3.628235 6.066355 
1 1 1    3  -11   18 o   53.451   3.2758   37.570   4.5506   36.090   6.5973   38.913   6.2850   52.152   4.9015   54.239   4.4771 -2.087318 6.638421 
1 1 1    3  -11   19 o   92.142   2.9273  111.180   7.0440  110.370   9.9490  111.994   9.9746   91.673   4.1557   92.348   4.1360 -0.6746368 5.863090 
1 1 1    3  -11   20 o   97.237   2.9714  123.868   7.5455  128.121   10.888  119.938   10.466   98.726   4.2230   95.526   4.1954 3.200638 5.952789 
1 1 1    3  -11   21 o  116.177   2.9991  176.925   9.0991  176.941   13.076  176.910   12.670  115.941   4.3187  115.959   4.1837 -0.1840973E-01 6.012872 
1 1 1    3  -11   22 o   77.077   3.0413   77.936   6.1218   76.304   8.7920   79.471   8.5291   75.938   4.4528   77.553   4.2272 -1.614738 6.139800 
1 1 1    3  -11   23 o  102.284   2.9815  137.360   7.9642  139.514   11.441  135.335   11.093  102.789   4.2621  101.256   4.1951 1.533813 5.980303 
1 1 1    3  -11   24 o   16.050   5.6185   3.0928   2.9057  -0.7935   3.8932   7.9804   4.3659   13.315   5.8398   23.931   6.7132 -10.61609 8.897824 
1 1 1    3  -11   25 o   74.551   2.9717   73.231   5.7857   75.070   8.3490   71.533   8.0249   75.005   4.2801   73.235   4.2137 1.769966 6.006183 
1 1 1    3  -11   26 o   85.224   2.9643   95.880   6.5975   95.825   9.3568   95.935   9.3041   84.725   4.2288   84.785   4.2020 -0.5997467E-01 5.961542 
1 1 1    3  -11   27 o   54.946   3.2245   40.198   4.6067   40.891   6.4473   39.476   6.5845   54.909   4.5368   53.859   4.7293 1.049950 6.553543 
1 1 1    3  -11   28 o   12.425   5.1035   0.8652   2.6556   0.1113   3.5401   1.8354   4.0158   13.217   5.6839   15.605   6.3264 -2.388267 8.504738 
1 1 1    3  -11   29 o   69.958   3.0065   65.194   5.4927   62.169   7.4189   68.863   8.1714   67.552   4.2267   70.963   4.4315 -3.411026 6.123956 
1 1 1    3  -11   30 o   56.823   4.6059   44.830   6.7761   0.0000   0.0000   44.830   6.7761  ?   ?    56.823   4.6059 0.000000 4.605880 
1 1 1    3  -10    0 o  308.031   4.3274  1240.34   34.811  1265.81   50.002  1216.38   48.492  311.000   6.1565  304.875   6.0905 6.125183 8.660063 
1 1 1    3  -10    1 o   51.373   4.0379   34.708   5.3737   33.847   7.3030   35.723   7.9353   50.555   5.6269   51.912   5.9615 -1.356625 8.197661 
1 1 1    3  -10    2 o  144.143   2.9879  271.440   11.248  268.402   15.554  274.771   16.284  143.299   4.1562  144.984   4.3008 -1.685165 5.980907 
1 1 1    3  -10    3 o  388.942   5.1441  1978.35   52.250  2006.75   74.865  1951.39   72.957  391.413   7.3240  385.991   7.2376 5.422485 10.29685 
1 1 1    3  -10    4 o  359.902   4.8323  1693.68   45.419  1681.38   63.493  1706.56   64.997  358.353   6.7845  361.010   6.8941 -2.657013 9.672540 
1 1 1    3  -10    5 o  157.841   3.0157  325.492   12.431  336.423   17.806  315.099   17.363  160.426   4.2501  155.257   4.2822 5.168869 6.033288 
1 1 1    3  -10    6 o  302.749   4.2558  1198.19   33.648  1176.97   46.686  1221.12   48.540  299.892   5.9611  305.452   6.0851 -5.559265 8.518362 
1 1 1    3  -10    8 o  135.472   2.9074  239.790   10.286  240.344   14.511  239.232   14.583  135.587   4.0982  135.272   4.1279 0.3152313 5.816757 
1 1 1    3  -10    9 o  150.662   3.0197  296.616   11.881  291.920   16.567  301.590   17.049  149.410   4.2459  151.862   4.2989 -2.451492 6.042133 
1 1 1    3  -10   10 o  213.069   3.4476  593.476   19.184  589.182   26.873  597.937   27.394  212.177   4.8498  213.742   4.9076 -1.564728 6.899667 
1 1 1    3  -10   11 o  103.668   3.3831  140.518   9.1592  156.797   17.979  134.813   10.644  109.143   6.3348  101.513   4.0150 7.629837 7.500056 
1 1 1    3  -10   12 o  459.100   5.9678  2766.07   71.551  2745.95  100.332  2786.90  102.068  456.294   8.4198  459.638   8.5031 -3.344360 11.96645 
1 1 1    3  -10   13 o  262.392   3.9001  901.341   26.726  897.065   37.679  905.671   37.913  261.431   5.5189  262.680   5.5267 -1.249176 7.810427 
1 1 1    3  -10   14 f  163.725   3.0841  350.695   13.187  349.267   18.687  352.110   18.611  163.232   4.3837  163.900   4.3480 -0.6680756 6.174273 
1 1 1    3  -10   15 o   18.578   5.7395   4.5263   3.0656   1.8727   4.2245   7.4781   4.4555   16.491   6.5557   23.567   6.8382 -7.075838 9.473009 
1 1 1    3  -10   16 o  106.658   4.0669  149.155   11.328  149.155   11.328   0.0000   0.0000  106.658   4.0669  ?   ?  0.000000 4.066945 
1 1 1    3  -10   17 o  111.192   2.8656  161.805   8.3210  159.260   11.715  164.396   11.822  110.187   4.0710  111.953   4.0434 -1.765862 5.737765 
1 1 1    3  -10   18 o   98.712   2.8558  127.542   7.3621  123.240   10.292  132.049   10.535   96.914   4.0665  100.323   4.0212 -3.409462 5.718956 
1 1 1    3  -10   19 o   81.348   2.8933   86.636   6.1466   89.806   8.9570   83.814   8.4504   82.603   4.1655   79.808   4.0680 2.795479 5.822415 
1 1 1    3  -10   20 o   67.916   3.0562   60.421   5.4205   63.153   7.8139   57.887   7.5258   69.189   4.3466   66.225   4.3761 2.963814 6.167932 
1 1 1    3  -10   21 o  102.231   2.9381  136.930   7.8442  124.574   10.884  150.282   11.315   97.326   4.2823  106.938   4.0516 -9.612022 5.895238 
1 1 1    3  -10   22 o   65.821   3.0701   56.810   5.2773   60.442   7.7689   53.699   7.1909   67.599   4.4251   63.715   4.3476 3.884079 6.203535 
1 1 1    3  -10   23 o  105.343   2.9269  145.577   8.0520  150.208   11.623  141.304   11.166  106.752   4.1690  103.549   4.1290 3.203148 5.867656 
1 1 1    3  -10   24 o   28.418   4.5362   10.951   3.2533   9.1035   4.3347   13.335   4.9230   25.545   6.4859   31.003   6.2953 -5.457907 9.038636 
1 1 1    3  -10   25 o   24.390   5.2633   8.2575   3.2542   12.178   4.6633   4.5365   4.5433   29.492   6.2489   19.527   7.0068 9.965607 9.388462 
1 1 1    3  -10   26 o   90.227   2.9630  107.356   6.9818  107.587   10.029  107.140   9.7252   89.848   4.2744   89.713   4.1510 0.1350250 5.958257 
1 1 1    3  -10   27 f   44.854   3.3946   26.840   3.9469   26.538   5.4877   27.164   5.6807   44.124   4.8420   44.600   4.9613 -0.4765587 6.932507 
1 1 1    3  -10   28 o   78.690   2.9433   82.084   6.0485   68.386   8.0313  100.034   9.1937   71.079   4.3475   86.275   4.0805 -15.19566 5.962491 
1 1 1    3  -10   29 o   43.806   3.4900   25.849   3.9595   20.894   5.2344   32.476   6.0536   38.564   5.3408   48.482   4.8461 -9.918243 7.211751 
1 1 1    3  -10   30 o   45.567   3.3743   28.032   3.9869   22.231   5.1172   36.992   6.3598   39.749   5.0431   51.575   4.7760 -11.82655 6.945682 
1 1 1    3  -10   31 o   76.406   4.5669   81.195   9.0709   0.0000   0.0000   81.195   9.0709  ?   ?    76.406   4.5669 0.000000 4.566864 
1 1 1    3   -9    0 o  273.322   3.9385  976.253   28.112  969.196   39.362  983.600   40.164  272.225   5.5367  274.235   5.6082 -2.009735 7.880794 
1 1 1    3   -9    1 o  277.455   3.9784  1006.01   28.827  1023.79   41.319  989.146   40.236  279.780   5.6551  275.010   5.6024 4.770233 7.960370 
1 1 1    3   -9    2 o  405.547   7.5437  2153.82   79.895   0.0000   0.0000  2153.82   79.895  ?   ?   405.547   7.5437 0.000000 7.543689 
1 1 1    3   -9    3 f   72.339   2.9978   68.360   5.6634   64.629   7.7791   72.569   8.2610   70.191   4.2640   74.392   4.2701 -4.200920 6.034492 
1 1 1    3   -9    4 o  317.745   4.3604  1319.61   36.183  1327.06   51.382  1312.29   50.960  318.484   6.1777  316.707   6.1614 1.776642 8.725081 
1 1 1    3   -9    5 o  485.957   6.2206  3089.85   78.945  2999.39  107.548  3195.55  116.250  478.347   8.6092  493.650   9.0173 -15.30243 12.46721 
1 1 1    3   -9    6 o  283.571   4.0258  1050.92   29.813  1076.08   43.122  1027.88   41.264  286.815   5.7571  280.328   5.6366 6.486877 8.056969 
1 1 1    3   -9    7 o  322.405   4.4290  1358.77   37.291  1399.06   54.385  1323.02   51.231  326.957   6.3693  317.970   6.1695 8.987091 8.867421 
1 1 1    3   -9    8 o  465.667   5.9946  2837.56   72.900  2768.03  100.117  2916.03  106.360  459.467   8.3437  471.521   8.6374 -12.05405 12.00923 
1 1 1    3   -9   10 o  308.028   4.3064  1240.62   34.642  1258.46   49.654  1223.70   48.354  310.016   6.1330  305.715   6.0564 4.301147 8.619433 
1 1 1    3   -9   11 o  243.520   3.7395  775.298   23.782  716.678   31.034  858.695   37.016  234.011   5.0782  256.095   5.5347 -22.08400 7.511415 
1 1 1    3   -9   12 o  300.096   4.2398  1178.27   33.228  1171.59   46.696  1185.12   47.293  298.952   5.9811  300.665   6.0231 -1.712769 8.488276 
1 1 1    3   -9   13 o   58.364   3.1067   44.663   4.7182   39.381   6.6647   49.970   6.6803   54.632   4.7175   61.648   4.1740 -7.015541 6.298985 
1 1 1    3   -9   14 o   62.310   2.9569   50.772   4.8117   51.086   6.8936   50.474   6.7192   62.309   4.2620   61.942   4.1781 0.3670197 5.968386 
1 1 1    3   -9   15 o   71.187   4.0656   66.607   7.5268   66.607   7.5268   0.0000   0.0000   71.187   4.0656  ?   ?  0.000000 4.065567 
1 1 1    3   -9   16 o  126.239   2.8612  208.486   9.4328  201.815   13.181  215.488   13.505  124.083   4.0677  128.222   4.0330 -4.138504 5.728079 
1 1 1    3   -9   17 o   71.682   4.0301   67.578   7.5137   0.0000   0.0000   67.578   7.5137  ?   ?    71.682   4.0301 0.000000 4.030107 
1 1 1    3   -9   18 o  100.342   2.7749  131.753   7.2714  136.509   10.507  127.381   10.073  102.026   3.9435   98.559   3.9135 3.466591 5.555820 
1 1 1    3   -9   19 o   70.327   2.9359   64.747   5.3921   67.120   7.7395   62.508   7.5166   71.391   4.1694   68.882   4.1986 2.509026 5.917055 
1 1 1    3   -9   20 o   93.816   2.8228  115.220   6.9159  114.370   9.8759  116.037   9.6879   93.344   4.0513   94.035   3.9450 -0.6905136 5.654736 
1 1 1    3   -9   21 o  193.735   3.3694  492.089   17.047  496.533   24.343  487.811   23.881  194.204   4.7999  192.507   4.7502 1.697113 6.752989 
1 1 1    3   -9   22 o   78.167   2.9059   80.065   5.9319   82.295   8.4668   77.916   8.3132   79.002   4.1181   76.858   4.1572 2.143402 5.851580 
1 1 1    3   -9   23 o   74.881   2.9463   73.531   5.7617   69.130   8.0468   78.162   8.2536   72.311   4.2802   76.939   4.1228 -4.627533 5.942808 
1 1 1    3   -9   24 o   62.505   3.1062   51.319   5.0703   50.411   7.3309   52.152   7.0202   61.570   4.5923   62.696   4.3139 -1.125713 6.300701 
1 1 1    3   -9   25 o   43.571   3.5353   25.208   3.9880   28.431   5.9180   22.527   5.3977   45.925   5.0159   40.774   5.1866 5.151741 7.215231 
1 1 1    3   -9   26 o  100.072   2.9284  131.941   7.6530  130.288   10.949  133.520   10.701   98.963   4.2365  100.247   4.0877 -1.283813 5.887010 
1 1 1    3   -9   27 o   10.032   4.4871  -0.9500   2.4118   0.3650   3.4880  -2.1548   3.3386   13.501   5.7183   11.109   5.0907 2.391908 7.656043 
1 1 1    3   -9   28 o   37.414   3.7648   18.876   3.6286   20.135   5.1364   17.622   5.1267   38.087   5.3084   35.415   5.7396 2.671677 7.818030 
1 1 1    3   -9   29 o   67.323   3.0540   60.285   5.3695   59.368   7.5081   61.245   7.6820   66.047   4.3778   67.067   4.4106 -1.019638 6.214371 
1 1 1    3   -9   30 o   54.143   4.7903   40.614   6.7034   0.0000   0.0000   40.614   6.7034  ?   ?    54.143   4.7903 0.000000 4.790298 
1 1 1    3   -9   31 o   39.240   3.8193   21.115   3.8642   26.816   5.6691   16.169   5.2812   43.507   5.0856   32.923   6.3727 10.58330 8.153155 
1 1 1    3   -8    0 o   55.372   2.8711   40.161   4.1375   43.905   5.8237   36.345   5.8793   57.832   3.8785   52.554   4.3221 5.278252 5.807127 
1 1 1    3   -8    1 o  231.303   3.4767  699.078   21.001  719.478   30.314  680.249   29.123  234.571   4.9485  228.090   4.8892 6.480698 6.956367 
1 1 1    3   -8    2 o  280.753   3.9514  1030.14   28.971  1032.94   41.030  1027.36   40.913  281.011   5.5910  280.251   5.5901 0.7597351 7.906183 
1 1 1    3   -8    3 f  318.450   8.7946  1329.75   73.139  1329.75   73.139   0.0000   0.0000  318.450   8.7946  ?   ?  0.000000 8.794564 
1 1 1    3   -8   13 o   95.063   5.2776  118.728   13.051   0.0000   0.0000  118.728   13.051  ?   ?    95.063   5.2776 0.000000 5.277555 
1 1 1    3   -8   14 o  284.185   4.0791  1057.02   30.274  1061.39   43.039  1052.73   42.591  284.434   5.7941  283.280   5.7571 1.153717 8.168015 
1 1 1    3   -8   15 o  111.810   2.7756  163.461   8.1045  160.550   11.374  166.464   11.551  110.734   3.9330  112.756   3.9229 -2.022026 5.554940 
1 1 1    3   -8   16 o  183.243   3.1879  439.393   15.256  430.988   21.248  448.336   21.917  181.292   4.4879  184.895   4.5390 -3.603668 6.383076 
1 1 1    3   -8   17 o  215.395   3.4727  607.532   19.534  631.125   28.659  587.060   26.696  219.201   5.0063  211.453   4.8344 7.748657 6.959504 
1 1 1    3   -8   18 o  120.599   3.9728  190.698   12.512   0.0000   0.0000  190.698   12.512  ?   ?   120.599   3.9728 0.000000 3.972795 
1 1 1    3   -8   19 o  130.334   2.8975  222.343   9.8622  220.803   13.969  223.874   13.925  129.723   4.1234  130.628   4.0821 -0.9053497 5.802195 
1 1 1    3   -8   20 o  117.670   2.8512  181.249   8.7616  179.396   12.428  183.081   12.353  116.916   4.0705  118.121   4.0047 -1.204178 5.710179 
1 1 1    3   -8   21 o   48.240   3.2193   30.625   4.0323   29.048   5.7009   32.204   5.7042   46.757   4.7339   49.298   4.4796 -2.541000 6.517425 
1 1 1    3   -8   22 o  142.985   3.0216  267.912   11.283  273.904   16.401  262.527   15.547  144.301   4.3521  141.305   4.2130 2.996094 6.057255 
1 1 1    3   -8   23 f  110.647   2.8802  160.461   8.3226  166.291   12.121  155.262   11.447  112.418   4.1288  108.644   4.0346 3.773109 5.772774 
1 1 1    3   -8   24 o   87.465   2.9348  100.375   6.7036  109.998   9.9800   92.465   9.0488   91.335   4.1841   83.749   4.1373 7.586037 5.884185 
1 1 1    3   -8   25 o   48.659   3.2866   31.307   4.1519   30.716   5.8406   31.911   5.9033   47.877   4.7333   48.820   4.6879 -0.9429932 6.661913 
1 1 1    3   -8   26 o   72.501   2.9445   69.215   5.5750   67.585   7.9069   70.827   7.8617   71.192   4.2726   72.929   4.1449 -1.737350 5.952801 
1 1 1    3   -8   27 o   37.828   3.6445   19.151   3.5558   19.595   5.1836   18.757   4.8869   37.734   5.4155   36.975   5.2051 0.7590446 7.511350 
1 1 1    3   -8   28 o  106.968   2.9402  151.406   8.2134  146.720   11.554  156.193   11.679  104.563   4.2310  107.946   4.1427 -3.382843 5.921436 
1 1 1    3   -8   29 o   74.515   4.3847   75.370   8.4950   0.0000   0.0000   75.370   8.4950  ?   ?    74.515   4.3847 0.000000 4.384706 
1 1 1    3   -8   30 o   55.802   3.2072   41.729   4.6541   46.278   6.6282   37.305   6.5366   58.135   4.3984   51.884   4.8816 6.251026 6.570783 
1 1 1    3   -8   31 o   10.364   4.6933  -1.2076   2.7320   0.9505   3.8054  -3.5029   3.9245   14.212   5.9936   11.159   5.2491 3.053109 7.967204 
1 1 1    3   -8   32 o   17.417   7.7220   0.3075   6.9827   0.3075   6.9827   0.0000   0.0000   17.417   7.7220  ?   ?  0.000000 7.722036 
1 1 1    3   -7    2 o  350.367   4.6652  1605.72   42.686  1608.31   60.441  1603.14   60.294  350.343   6.6061  349.779   6.6006 0.5634155 9.338553 
1 1 1    3   -7    3 o   84.267   2.4391   92.764   5.3676   95.621   7.6361   89.973   7.5465   85.536   3.4184   82.971   3.4828 2.565727 4.880089 
1 1 1    3   -7    4 o  136.817   3.8119  244.669   13.620  244.669   13.620   0.0000   0.0000  136.817   3.8119  ?   ?  0.000000 3.811867 
1 1 1    3   -7    5 o  243.258   3.5780  773.276   22.730  797.183   33.062  751.848   31.301  246.889   5.1278  239.775   4.9987 7.113434 7.161143 
1 1 1    3   -7    6 f  102.892   2.5407  138.285   6.8270  130.811   9.3921  146.657   9.9411  100.055   3.5944  105.942   3.5931 -5.886932 5.082320 
1 1 1    3   -7    7 o  363.447   4.8253  1726.80   45.800  1713.11   64.190  1740.99   65.368  361.801   6.7936  364.725   6.8628 -2.923492 9.656680 
1 1 1    3   -7    8 o  242.151   3.5875  766.141   22.686  757.724   31.737  774.935   32.442  240.744   5.0479  243.460   5.1025 -2.715576 7.177558 
1 1 1    3   -7   10 o  319.574   4.3891  1334.95   36.630  1307.90   50.630  1364.66   53.060  316.160   6.1321  322.930   6.2917 -6.770020 8.785657 
1 1 1    3   -7   11 o  360.362   6.9118  1700.64   65.047  1737.77   94.008  1666.54   90.096  363.716   9.8971  356.229   9.6846 7.487427 13.84717 
1 1 1    3   -7   15 o  112.386   3.8995  165.307   11.445   0.0000   0.0000  165.307   11.445  ?   ?   112.386   3.8995 0.000000 3.899530 
1 1 1    3   -7   16 o  162.249   3.0262  344.336   12.822  333.676   17.832  355.748   18.450  159.578   4.2790  164.771   4.2878 -5.192291 6.057618 
1 1 1    3   -7   17 o   98.739   2.7308  127.516   7.0416  134.340   10.282  121.490   9.6630  101.259   3.8884   96.299   3.8424 4.960831 5.466551 
1 1 1    3   -7   18 o   33.143   3.6500   14.563   3.1069   17.533   4.5553   11.980   4.2483   36.205   4.9474   29.685   5.6870 6.520090 7.537815 
1 1 1    3   -7   19 o  109.423   2.7849  156.676   7.9582  163.860   11.603  150.293   10.936  111.781   3.9747  107.061   3.9114 4.720078 5.576476 
1 1 1    3   -7   20 o   83.064   2.8052   90.303   6.0852   98.893   8.9914   83.044   8.2658   86.824   3.9654   79.462   3.9960 7.362427 5.629601 
1 1 1    3   -7   21 o  121.266   2.8603  192.520   9.0584  181.411   12.516  204.739   13.127  117.557   4.0769  124.895   4.0245 -7.338379 5.728674 
1 1 1    3   -7   22 o   85.457   2.8387   95.642   6.3353   98.101   9.1330   93.360   8.7955   86.417   4.0468   84.310   3.9947 2.107552 5.686377 
1 1 1    3   -7   23 o   88.660   2.8262  102.994   6.5437  110.454   9.5670   96.435   8.9703   91.659   3.9967   85.643   4.0107 6.016228 5.662142 
1 1 1    3   -7   24 o   45.632   3.2775   27.481   3.8798   27.108   5.5229   27.846   5.4514   45.053   4.7665   45.696   4.6320 -0.6436615 6.646435 
1 1 1    3   -7   25 o   33.472   3.8363   14.965   3.2928   13.446   4.5979   16.564   4.7179   31.246   5.8497   34.895   5.3476 -3.649160 7.925633 
1 1 1    3   -7   26 o   86.522   2.8604   98.490   6.4632   99.990   9.1303   96.984   9.1502   86.860   4.0251   85.521   4.0970 1.338272 5.743393 
1 1 1    3   -7   27 o   73.072   2.9337   70.408   5.5983   70.750   7.9044   70.062   7.9301   72.775   4.1765   72.405   4.2121 0.3698730 5.931691 
1 1 1    3   -7   28 o   38.823   3.6488   20.229   3.6560   29.697   5.2792   11.504   5.0680   46.855   4.3645   28.181   6.9337 18.67459 8.193030 
1 1 1    3   -7   29 o   34.606   3.7703   16.216   3.3523   14.339   4.5223   18.505   4.9944   31.828   5.6476   36.349   5.4276 -4.521164 7.832906 
1 1 1    3   -7   30 o   41.995   3.6055   23.834   3.9158   24.568   5.4343   23.042   5.6474   41.977   5.0592   40.413   5.4934 1.564503 7.468087 
1 1 1    3   -7   31 o   11.396   5.0278  -0.4945   2.9252   2.6282   4.3002  -3.1842   3.9910   16.489   6.5948   11.471   5.3630 5.017612 8.500217 
1 1 1    3   -7   32 o   42.984   3.7605   25.320   4.1788   23.772   5.8215   26.966   6.0021   40.478   5.6620   43.315   5.4251 -2.836575 7.841604 
1 1 1    3   -6    0 o   82.260   2.3599   88.410   5.0697   97.030   7.3802   80.708   6.9762   86.152   3.2802   78.569   3.3999 7.582977 4.724360 
1 1 1    3   -6    1 o   47.991   2.5017   30.176   3.1246   26.103   4.2934   34.763   4.5560   44.522   3.7268   51.452   3.4100 -6.929840 5.051470 
1 1 1    3   -6    2 f   40.927   2.6653   21.981   2.8332   20.073   3.9111   24.089   4.1098   38.983   3.8939   42.758   3.7175 -3.775517 5.383454 
1 1 1    3   -6    3 o  357.530   4.7323  1673.01   44.185  1671.31   62.475  1674.71   62.500  356.932   6.7023  357.296   6.6982 -0.3638611 9.475614 
1 1 1    3   -6    4 f  151.833   2.7472  301.237   10.893  289.949   15.013  313.787   15.830  148.909   3.8606  154.906   3.9130 -5.997269 5.496908 
1 1 1    3   -6    5 o  172.938   2.9220  390.800   13.197  365.776   17.681  422.275   19.829  167.255   4.0479  179.698   4.2254 -12.44263 5.851492 
1 1 1    3   -6    6 o  270.466   3.8445  956.166   27.155  939.597   37.717  973.998   39.127  267.981   5.3893  272.832   5.4915 -4.851135 7.694236 
1 1 1    3   -6    7 o  317.150   4.3250  1314.79   35.822  1303.04   50.113  1327.07   51.225  315.566   6.0808  318.455   6.1594 -2.888580 8.655331 
1 1 1    3   -6    8 o   68.040   2.5438   60.469   4.5201   60.840   6.4614   60.114   6.3254   68.140   3.6443   67.735   3.5887 0.4049377 5.114620 
1 1 1    3   -6    9 o  185.097   3.0769  447.569   14.874  457.072   21.372  438.643   20.713  187.009   4.3760  183.202   4.3292 3.807144 6.155636 
1 1 1    3   -6   10 o  261.383   3.7900  892.762   25.871  925.343   37.823  864.117   35.465  266.007   5.4446  257.068   5.2827 8.939575 7.586223 
1 1 1    3   -6   11 o  258.347   3.7870  872.197   25.550  901.458   37.391  846.566   34.995  262.533   5.4537  254.428   5.2667 8.104568 7.581665 
1 1 1    3   -6   12 o  150.517   4.0861  296.141   16.062  296.141   16.062   0.0000   0.0000  150.517   4.0861  ?   ?  0.000000 4.086112 
1 1 1    3   -6   16 o  106.551   2.7391  148.438   7.6217  143.684   10.674  153.383   10.887  104.761   3.9015  108.243   3.8512 -3.481728 5.482133 
1 1 1    3   -6   17 o  166.802   3.0479  364.015   13.277  357.959   18.682  370.195   18.872  165.245   4.3293  168.050   4.3001 -2.804932 6.101933 
1 1 1    3   -6   18 o   93.965   2.6966  115.490   6.6173  112.072   9.2521  119.070   9.4681   92.483   3.8307   95.329   3.8031 -2.846153 5.397991 
1 1 1    3   -6   19 o  155.265   2.9980  315.537   12.156  316.226   17.297  314.865   17.089  155.245   4.2662  154.918   4.2239 0.3270416 6.003524 
1 1 1    3   -6   20 o   62.084   2.8625   50.448   4.6411   53.803   6.7722   47.476   6.3729   63.910   4.0789   60.017   4.0904 3.893143 5.776542 
1 1 1    3   -6   21 o   55.249   2.9666   40.081   4.2647   39.122   5.9349   41.105   6.1324   54.427   4.2082   55.793   4.2406 -1.365482 5.974185 
1 1 1    3   -6   22 o  181.955   3.2390  433.900   15.391  449.986   22.566  419.909   21.046  184.930   4.6726  178.689   4.5100 6.240723 6.494090 
1 1 1    3   -6   23 o   79.200   2.8932   82.191   5.9840   73.887   8.2587   91.369   8.6825   74.825   4.2438   83.375   3.9876 -8.549362 5.823340 
1 1 1    3   -6   24 o  179.234   3.2513  421.702   15.218  414.473   21.395  429.105   21.651  177.214   4.6230  180.325   4.5977 -3.111343 6.520026 
1 1 1    3   -6   25 o   84.475   2.8777   93.683   6.3485   94.247   9.0233   93.130   8.9335   84.498   4.0891   84.000   4.0724 0.4984207 5.771048 
1 1 1    3   -6   26 o  116.595   4.1613  180.242   12.671   0.0000   0.0000  180.242   12.671  ?   ?   116.595   4.1613 0.000000 4.161256 
1 1 1    3   -6   27 o   61.064   3.0803   49.321   4.8963   47.539   6.8035   51.236   7.0520   59.550   4.4061   61.837   4.3955 -2.287659 6.223653 
1 1 1    3   -6   28 o   72.284   2.9725   69.073   5.6112   66.303   7.7565   72.114   8.1275   70.255   4.2476   73.270   4.2660 -3.014915 6.020024 
1 1 1    3   -6   29 o   13.019   5.1472   1.4071   2.5910  -0.3208   3.5001   3.5017   3.8537   12.788   5.5747   17.312   6.4155 -4.523778 8.499198 
1 1 1    3   -6   30 o   25.713   4.9044   9.3321   3.1731   10.962   4.4338   7.6212   4.5431   27.351   6.3323   22.795   6.9779 4.556974 9.422784 
1 1 1    3   -6   31 f   34.321   4.4300   16.394   3.8779   14.863   5.5047   17.902   5.4638   31.347   6.9103   34.916   6.2201 -3.568623 9.297371 
1 1 1    3   -6   32 o   58.679   5.0089   48.613   7.6021   0.0000   0.0000   48.613   7.6021  ?   ?    58.679   5.0089 0.000000 5.008879 
1 1 1    3   -5    0 o   94.068   2.3089  115.610   5.6721  115.323   7.9799  115.902   8.0639   93.926   3.2532   94.161   3.2793 -0.2348404 4.619257 
1 1 1    3   -5    1 o  199.144   3.0823  518.355   16.030  532.575   23.128  505.207   22.238  201.754   4.3896  196.507   4.3334 5.247284 6.168173 
1 1 1    3   -5    2 o  258.102   3.6635  871.085   24.693  905.962   36.256  840.907   33.724  263.019   5.2783  253.425   5.0957 9.594040 7.336644 
1 1 1    3   -5    3 o   84.233   2.3528   92.703   5.1757   90.926   7.2978   94.501   7.3414   83.396   3.3508   85.021   3.3064 -1.625084 4.707485 
1 1 1    3   -5    4 o   68.105   2.3731   60.602   4.2207   61.213   5.9277   59.973   6.0113   68.427   3.3171   67.642   3.4140 0.7849503 4.760100 
1 1 1    3   -5    5 o  207.738   3.2097  564.112   17.413  558.287   24.419  570.138   24.838  206.553   4.5269  208.731   4.5566 -2.177811 6.423000 
1 1 1    3   -5    6 o  114.775   2.5203  172.110   7.5544  189.021   11.220  158.085   10.218  120.247   3.5728  109.968   3.5579 10.27894 5.042182 
1 1 1    3   -5    7 o  251.629   5.1525  828.338   33.859   0.0000   0.0000  828.338   33.859  ?   ?   251.629   5.1525 0.000000 5.152485 
1 1 1    3   -5    8 o  247.557   3.6195  800.816   23.400  787.442   32.617  815.001   33.591  245.393   5.0896  249.646   5.1523 -4.252655 7.242257 
1 1 1    3   -5    9 o  367.200   4.8692  1762.64   46.694  1796.97   67.440  1731.03   64.714  370.538   6.9693  363.695   6.8135 6.843414 9.746509 
1 1 1    3   -5   10 o  131.340   2.6976  225.326   9.2527  210.378   12.586  242.906   13.649  126.887   3.7982  136.344   3.8333 -9.456276 5.396358 
1 1 1    3   -5   11 o   80.252   2.5914   84.124   5.4310   85.102   7.7456   83.179   7.6174   80.702   3.6751   79.785   3.6558 0.9171524 5.183790 
1 1 1    3   -5   12 o  373.078   4.9591  1820.06   48.317  1781.14   66.830  1862.68   69.937  368.816   6.9385  377.138   7.1009 -8.322540 9.927982 
1 1 1    3   -5   13 o  214.086   4.7630  599.413   26.630   0.0000   0.0000  599.413   26.630  ?   ?   214.086   4.7630 0.000000 4.763017 
1 1 1    3   -5   16 o   94.335   2.6789  116.334   6.5997  119.381   9.4839  113.473   9.1898   95.508   3.8024   93.116   3.7791 2.392021 5.360955 
1 1 1    3   -5   17 o  138.107   4.0236  249.860   14.512   0.0000   0.0000  249.860   14.512  ?   ?   138.107   4.0236 0.000000 4.023612 
1 1 1    3   -5   18 f  241.430   3.6856  763.482   23.238  750.495   32.483  777.096   33.258  238.999   5.2043  243.189   5.2367 -4.189423 7.382926 
1 1 1    3   -5   19 o   77.920   3.8243   79.578   7.7821   0.0000   0.0000   79.578   7.7821  ?   ?    77.920   3.8243 0.000000 3.824327 
1 1 1    3   -5   20 o   21.479   4.9975   6.3089   2.7506   7.0627   3.8379   5.5128   3.9440   22.777   6.2590   20.594   6.5323 2.182844 9.046890 
1 1 1    3   -5   21 f   74.480   2.8018   72.608   5.4497   70.838   7.7179   74.369   7.6961   73.361   4.0441   75.189   3.9331 -1.827576 5.641280 
1 1 1    3   -5   22 o   80.563   3.9325   85.198   8.2737   0.0000   0.0000   85.198   8.2737  ?   ?    80.563   3.9325 0.000000 3.932505 
1 1 1    3   -5   23 o  111.233   4.0713  162.651   11.827   0.0000   0.0000  162.651   11.827  ?   ?   111.233   4.0713 0.000000 4.071265 
1 1 1    3   -5   24 o  121.645   2.9059  194.015   9.2314  194.909   13.152  193.146   12.960  121.668   4.1393  121.127   4.0971 0.5413818 5.824116 
1 1 1    3   -5   25 o  156.322   3.1158  321.024   12.720  326.668   18.244  315.685   17.744  157.200   4.4440  154.555   4.3961 2.644821 6.251015 
1 1 1    3   -5   26 o   48.180   3.2593   30.725   4.0768   31.158   5.7811   30.296   5.7499   48.189   4.6516   47.499   4.6969 0.6896935 6.610457 
1 1 1    3   -5   27 o   16.580   5.3797   3.6095   2.6636   2.0701   3.4965   5.7380   4.1115   15.383   6.0105   20.657   6.6820 -5.273211 8.987514 
1 1 1    3   -5   28 o   44.259   3.4419   26.142   3.9470   20.304   5.2604   33.664   5.9706   38.344   5.4031   49.849   4.6397 -11.50508 7.121800 
1 1 1    3   -5   29 o   10.494   4.6829  -0.8935   2.6107   0.5129   3.5522  -2.5454   3.8499   13.648   5.7752   11.772   5.4211 1.876335 7.920927 
1 1 1    3   -5   30 o   15.009   5.6074   2.5399   2.9559   1.2732   4.0100   4.0471   4.3741   14.985   6.2239   18.301   6.8245 -3.315871 9.236403 
1 1 1    3   -5   31 o   49.736   3.6838   33.603   4.7508   37.771   6.8709   29.785   6.5760   51.826   5.1445   45.655   5.6350 6.171635 7.630175 
1 1 1    3   -5   32 o   68.594   4.7633   65.868   8.4798   0.0000   0.0000   65.868   8.4798  ?   ?    68.594   4.7633 0.000000 4.763299 
1 1 1    3   -4    0 o  464.137   5.8870  2820.49   71.357  2840.56  101.787  2801.09  100.062  465.146   8.3793  461.928   8.2947 3.217834 11.79046 
1 1 1    3   -4    1 o  178.253   2.8857  415.164   13.433  427.504   19.403  403.806   18.616  180.823   4.1089  175.743   4.0561 5.080154 5.773652 
1 1 1    3   -4    2 o   47.394   2.3859   29.417   2.9436   31.613   4.2244   27.345   4.1039   49.071   3.3159   45.608   3.4717 3.462677 4.800817 
1 1 1    3   -4    3 o  219.865   3.2801  631.814   18.834  638.980   26.890  624.914   26.388  221.001   4.6591  218.558   4.6232 2.442841 6.563594 
1 1 1    3   -4    4 o  154.501   2.7264  311.929   11.001  318.823   15.803  305.448   15.323  156.139   3.8756  152.831   3.8391 3.307983 5.455173 
1 1 1    3   -4    5 o   77.356   2.3622   78.184   4.7721   80.352   6.8099   76.092   6.6893   78.398   3.3262   76.290   3.3575 2.107445 4.726141 
1 1 1    3   -4    6 o   84.657   2.3820   93.637   5.2661   95.228   7.5375   92.119   7.3605   85.348   3.3817   83.944   3.3576 1.404076 4.765433 
1 1 1    3   -4    7 f  213.572   3.2739  596.157   18.260  589.151   25.564  603.455   26.092  212.215   4.6127  214.773   4.6519 -2.557266 6.551077 
1 1 1    3   -4    8 o  267.992   3.8138  938.691   26.691  953.785   38.278  924.406   37.238  270.006   5.4285  265.822   5.3641 4.184814 7.631704 
1 1 1    3   -4    9 o  193.021   3.1150  486.731   15.702  476.116   21.813  498.147   22.621  190.859   4.3764  195.222   4.4370 -4.363266 6.232169 
1 1 1    3   -4   10 o   54.255   2.6600   38.449   3.7690   40.285   5.4048   36.712   5.2584   55.398   3.7581   52.867   3.8348 2.531353 5.369228 
1 1 1    3   -4   11 o  368.675   6.9348  1779.04   66.768   0.0000   0.0000  1779.04   66.768  ?   ?   368.675   6.9348 0.000000 6.934793 
1 1 1    3   -4   12 o  526.335   6.6780  3626.20   91.791  3520.38  125.270  3748.89  134.888  518.015   9.2600  534.451   9.6643 -16.43616 13.38455 
1 1 1    3   -4   13 o  259.708   5.3778  882.367   36.474  882.367   36.474   0.0000   0.0000  259.708   5.3778  ?   ?  0.000000 5.377826 
1 1 1    3   -4   16 o   27.921   5.9665   10.622   4.2185   0.0000   0.0000   10.622   4.2185  ?   ?    27.921   5.9665 0.000000 5.966477 
1 1 1    3   -4   17 o   82.397   2.6609   88.772   5.7258   89.331   8.1693   88.231   8.0275   82.599   3.7872   82.091   3.7445 0.5074844 5.325775 
1 1 1    3   -4   18 o  211.874   3.4145  587.705   18.893  600.545   27.413  576.088   26.075  213.878   4.9079  209.510   4.7657 4.368118 6.840972 
1 1 1    3   -4   19 o   20.687   4.7690   5.8441   2.5237   7.2298   3.5107   4.3622   3.6303   22.992   5.8365   18.764   6.2886 4.228781 8.579746 
1 1 1    3   -4   20 o  117.630   2.7967  181.072   8.5913  179.822   12.205  182.299   12.095  117.091   3.9914  117.903   3.9283 -0.8119431 5.600214 
1 1 1    3   -4   21 o  104.648   2.7767  143.329   7.5885  149.210   11.006  138.001   10.477  106.646   3.9518  102.567   3.9114 4.078979 5.560183 
1 1 1    3   -4   22 o  320.866   4.5323  1353.64   37.978  1378.03   55.005  1331.42   52.501  322.556   6.5298  317.184   6.3382 5.372406 9.100039 
1 1 1    3   -4   23 o   59.244   3.0315   46.120   4.6746   50.581   6.6835   41.847   6.5406   61.887   4.1595   56.207   4.4935 5.679638 6.123121 
1 1 1    3   -4   24 o   57.403   3.0568   43.341   4.5659   40.236   6.1804   47.071   6.7746   55.097   4.3302   59.609   4.3826 -4.512272 6.160988 
1 1 1    3   -4   25 o   78.142   2.8946   80.142   5.9070   78.326   8.2773   82.027   8.4325   76.939   4.1347   78.745   4.1148 -1.806671 5.833285 
1 1 1    3   -4   26 o   61.798   3.0446   50.262   4.9135   46.524   6.8977   54.113   7.0010   59.016   4.5096   63.755   4.2288 -4.739223 6.182180 
1 1 1    3   -4   27 o  117.895   3.0038  183.263   9.2484  196.514   13.500  171.545   12.695  121.494   4.2549  113.499   4.2830 7.995262 6.037283 
1 1 1    3   -4   28 o   27.061   4.5159   10.069   3.0790   10.045   4.0786   10.100   4.6949   26.603   6.0121   26.503   6.7614 0.9964752E-01 9.047760 
1 1 1    3   -4   29 o   32.117   4.2566   14.111   3.4822   15.987   4.7673   11.965   5.0985   33.697   5.6150   28.580   6.9077 5.116528 8.901929 
1 1 1    3   -4   30 o   49.748   3.4857   33.293   4.5000   36.086   6.3217   30.425   6.4070   51.156   4.7877   46.629   5.3589 4.526920 7.186073 
1 1 1    3   -4   31 o   45.435   3.8543   28.175   4.5301   21.646   6.0280   36.648   6.8669   38.483   6.2094   50.979   5.2321 -12.49579 8.119809 
1 1 1    3   -4   32 o   29.335   5.1964   12.423   3.8352   14.018   5.6218   11.033   5.2454   29.962   7.2607   26.504   7.3313 3.458080 10.31824 
1 1 1    3   -3    0 o  145.334   2.5714  275.915   9.7594  285.454   14.105  267.156   13.517  147.793   3.6545  142.979   3.6201 4.814209 5.144023 
1 1 1    3   -3    1 o  185.888   2.9309  451.442   14.228  433.718   19.479  471.717   20.833  182.156   4.0947  189.963   4.1995 -7.806824 5.865323 
1 1 1    3   -3    2 f  175.404   2.8560  401.953   13.082  421.082   19.189  385.338   17.883  179.479   4.0939  171.697   3.9883 7.781891 5.715436 
1 1 1    3   -3    3 o   47.004   2.4063   28.937   2.9439   22.880   3.9812   36.244   4.3730   41.675   3.6963   52.569   3.2006 -10.89325 4.889451 
1 1 1    3   -3    4 o   77.172   2.3025   77.799   4.6404   78.539   6.5827   77.067   6.5424   77.521   3.2515   76.791   3.2624 0.7299194 4.606035 
1 1 1    3   -3    5 o   48.724   2.4357   31.018   3.0993   30.198   4.3117   31.894   4.4580   47.937   3.4676   49.269   3.4873 -1.332333 4.917851 
1 1 1    3   -3    6 o   98.510   2.4126  126.793   6.2066  124.406   8.7294  129.233   8.8264   97.547   3.4267   99.422   3.3994 -1.875343 4.826855 
1 1 1    3   -3    7 o  152.645   2.7483  304.475   10.956  299.258   15.297  309.969   15.698  151.277   3.8721  153.959   3.9042 -2.681488 5.498733 
1 1 1    3   -3    8 o  152.077   2.7635  302.160   10.976  306.082   15.648  298.363   15.398  153.016   3.9159  151.075   3.9028 1.941132 5.528706 
1 1 1    3   -3    9 o  186.546   3.0658  454.632   14.936  436.399   20.500  475.262   21.806  182.721   4.2960  190.679   4.3789 -7.958557 6.134374 
1 1 1    3   -3   10 o  346.980   4.6478  1573.67   42.116  1545.99   58.433  1603.59   60.758  343.749   6.5091  350.079   6.6457 -6.330414 9.302333 
1 1 1    3   -3   11 o  471.853   6.0348  2912.31   74.365  2906.71  104.990  2917.95  105.346  470.987   8.5358  471.894   8.5483 -0.9071045 12.08026 
1 1 1    3   -3   12 o  256.816   3.7488  861.858   25.143  873.605   36.084  850.772   35.053  258.461   5.3460  255.067   5.2623 3.394058 7.501431 
1 1 1    3   -3   15 o  310.968   4.3277  1265.24   35.145  1250.02   49.139  1281.19   50.286  308.784   6.0937  312.597   6.1598 -3.813019 8.664640 
1 1 1    3   -3   16 o  248.589   3.7135  808.520   24.108  798.772   33.851  818.554   34.343  246.840   5.2512  249.876   5.2628 -3.035721 7.434482 
1 1 1    3   -3   17 o  233.456   3.5766  713.372   21.806  724.022   31.362  703.406   30.339  234.900   5.1125  231.552   5.0171 3.347519 7.163013 
1 1 1    3   -3   18 o  136.038   2.8303  242.081   10.055  240.824   14.175  243.355   14.265  135.563   4.0041  136.273   4.0084 -0.7100677 5.665681 
1 1 1    3   -3   19 o   98.074   2.7024  125.825   6.9215  127.194   9.8409  124.485   9.7369   98.516   3.8250   97.462   3.8255 1.054596 5.409759 
1 1 1    3   -3   20 o   26.714   4.3042   9.6002   2.9008   14.617   4.2622   5.2716   3.9593   32.957   5.1181   20.273   6.5571 12.68424 8.318031 
1 1 1    3   -3   21 o  140.279   2.9557  257.627   10.828  263.962   15.609  251.750   15.034  141.801   4.2151  138.492   4.1566 3.308792 5.919840 
1 1 1    3   -3   22 o  166.987   3.1233  365.299   13.621  352.842   18.745  379.232   19.825  163.857   4.3806  169.852   4.4694 -5.994919 6.258184 
1 1 1    3   -3   23 o   92.066   2.8069  111.031   6.7487  103.954   9.1751  119.373   9.9616   88.946   3.9499   95.307   4.0023 -6.360649 5.623166 
1 1 1    3   -3   24 o   22.309   5.0823   6.8370   2.8949   9.9327   4.0986   3.7553   4.0894   26.836   5.9989   18.339   6.6388 8.496639 8.947660 
1 1 1    3   -3   25 o  159.225   3.1556  333.084   13.122  342.420   18.874  324.352   18.255  160.937   4.4908  156.646   4.4624 4.291489 6.330921 
1 1 1    3   -3   26 o   95.403   2.9456  119.734   7.3388  126.995   10.551  112.928   10.215   97.904   4.1265   92.286   4.2383 5.618111 5.915385 
1 1 1    3   -3   27 o   46.900   3.3602   29.218   4.0883   30.406   5.5317   27.788   6.0689   47.532   4.5103   45.185   5.2403 2.347023 6.914035 
1 1 1    3   -3   28 o   34.715   3.8844   16.250   3.4612   20.384   4.8079   11.801   4.9868   38.608   4.8774   28.640   6.7736 9.967379 8.346876 
1 1 1    3   -3   29 o   39.831   3.7486   21.403   3.8534   18.743   5.1283   24.852   5.8399   36.563   5.5448   42.255   5.4168 -5.692310 7.751532 
1 1 1    3   -3   30 o   62.317   3.3019   52.021   5.3544   58.148   7.8359   46.654   7.3336   65.113   4.6385   58.145   4.8745 6.967575 6.728789 
1 1 1    3   -2    0 o  337.087   4.4470  1485.33   39.148  1460.98   54.371  1511.54   56.412  334.138   6.2309  339.854   6.3560 -5.716797 8.900698 
1 1 1    3   -2    1 o   39.167   3.2910   20.185   3.3350   0.0000   0.0000   20.185   3.3350  ?   ?    39.167   3.2910 0.000000 3.290967 
1 1 1    3   -2    2 o  140.654   2.5587  258.423   9.3987  270.623   13.708  247.600   12.912  143.907   3.6475  137.651   3.5917 6.255783 5.119026 
1 1 1    3   -2    3 o   93.936   2.2936  115.259   5.6266  109.660   7.7873  121.375   8.1388   91.611   3.2549   96.381   3.2335 -4.769737 4.588054 
1 1 1    3   -2    4 o  252.702   3.5974  834.621   23.741  841.490   33.837  827.961   33.318  253.619   5.1088  251.576   5.0713 2.043579 7.198444 
1 1 1    3   -2    5 o  214.923   3.2414  603.721   18.193  601.830   25.670  605.629   25.788  214.487   4.5829  215.162   4.5894 -0.6752472 6.485788 
1 1 1    3   -2    6 o  130.508   2.5816  222.558   8.7987  223.690   12.476  221.438   12.410  130.794   3.6527  130.134   3.6517 0.6601410 5.164988 
1 1 1    3   -2    7 o  242.246   3.5450  767.248   22.427  788.367   32.507  748.066   30.981  245.391   5.0725  239.051   4.9626 6.340927 7.096321 
1 1 1    3   -2    8 o   85.456   2.4227   95.402   5.4069   93.570   7.5824   97.297   7.7122   84.612   3.4315   86.281   3.4227 -1.668617 4.846632 
1 1 1    3   -2    9 o  242.511   3.5676  768.510   22.594  800.664   33.215  740.818   30.825  247.434   5.1402  238.020   4.9589 9.414307 7.142353 
1 1 1    3   -2   10 f  145.397   3.9037  276.243   14.823   0.0000   0.0000  276.243   14.823  ?   ?   145.397   3.9037 0.000000 3.903737 
1 1 1    3   -2   11 o  547.623   6.9005  3924.74   98.686  3884.32  137.865  3967.21  141.327  544.196   9.7007  549.937   9.8405 -5.740601 13.81809 
1 1 1    3   -2   12 o  226.281   3.4520  669.013   20.399  678.573   29.273  659.988   28.443  227.818   4.9201  224.681   4.8474 3.137177 6.906906 
1 1 1    3   -2   14 o  268.873   4.5168  945.456   31.716  991.969   57.036  924.636   38.159  274.955   7.9431  265.795   5.4974 9.159821 9.659935 
1 1 1    3   -2   15 o  197.943   4.6065  512.780   23.812   0.0000   0.0000  512.780   23.812  ?   ?   197.943   4.6065 0.000000 4.606488 
1 1 1    3   -2   16 o   98.480   2.6828  126.769   6.8996  125.530   9.8428  127.966   9.6744   97.944   3.8481   98.896   3.7459 -0.9511490 5.370234 
1 1 1    3   -2   17 o  217.055   3.4364  616.547   19.479  616.468   27.631  616.624   27.465  216.798   4.8803  216.832   4.8502 -0.3346252E-01 6.880520 
1 1 1    3   -2   18 o  218.179   3.4621  623.239   19.726  624.969   28.001  621.535   27.795  218.186   4.9142  217.591   4.8914 0.5947876 6.933619 
1 1 1    3   -2   19 o  130.515   2.8425  222.878   9.6884  231.486   14.010  214.988   13.413  132.875   4.0373  128.056   4.0107 4.819229 5.690828 
1 1 1    3   -2   20 o  184.785   3.2191  447.148   15.535  464.610   22.623  431.567   21.369  188.074   4.6060  181.284   4.5137 6.790085 6.448932 
1 1 1    3   -2   21 o  111.865   2.8075  163.790   8.2019  167.449   11.651  160.197   11.548  112.976   3.9491  110.495   4.0019 2.480644 5.622302 
1 1 1    3   -2   22 o   22.863   4.9102   7.1415   2.8442   7.3528   3.8811   6.8963   4.1801   23.189   6.2619   22.616   6.6410 0.5727234 9.127687 
1 1 1    3   -2   23 o   81.263   2.8271   86.508   5.9996   94.990   8.6535   78.657   8.3255   85.029   3.8970   77.235   4.1428 7.793991 5.687623 
1 1 1    3   -2   24 o   89.771   2.8936  105.661   6.7837  107.451   9.3985  103.715   9.8015   90.364   3.9826   88.735   4.2296 1.628632 5.809577 
1 1 1    3   -2   25 o   68.284   2.9979   61.231   5.3459   61.333   7.4022   61.118   7.7289   68.034   4.1865   67.867   4.3843 0.1673660 6.062077 
1 1 1    3   -2   26 o  106.491   2.9483  149.212   8.1994  161.418   11.954  138.367   11.268  110.351   4.1479  102.140   4.2244 8.210999 5.920392 
1 1 1    3   -2   27 o   59.632   3.1648   47.077   4.9109   45.566   6.7652   48.761   7.1402   58.266   4.4803   60.252   4.5719 -1.985977 6.401203 
1 1 1    3   -2   28 o   24.886   4.8875   8.6253   3.0630   11.797   4.0056   4.1587   4.7531   29.018   5.4868   19.060   7.1128 9.957869 8.983109 
1 1 1    3   -2   29 o   86.055   3.1033   98.385   6.9741  110.048   10.244   88.310   9.5214   90.272   4.3454   80.632   4.5401 9.639763 6.284511 
1 1 1    3   -2   31 o   37.711   4.5215   19.827   4.3641   20.536   6.4049   19.212   5.9623   36.945   6.8918   35.899   6.6031 1.046593 9.544542 
1 1 1    3   -2   32 o   23.149   5.9099   8.0233   3.5851   9.0225   5.2594   7.1562   4.8998   23.966   7.5364   21.727   7.3058 2.239529 10.49631 
1 1 1    3   -1    0 o  294.798   3.9868  1135.74   30.693  1138.28   43.562  1133.25   43.254  295.000   5.6544  294.351   5.6268 0.6498718 7.977092 
1 1 1    3   -1    1 o  117.639   2.3634  180.758   7.2609  184.631   10.405  177.082   10.137  118.875   3.3516  116.420   3.3343 2.455154 4.727648 
1 1 1    3   -1    2 o  180.384   2.8730  425.068   13.534  447.461   19.970  406.048   18.405  185.029   4.1328  176.265   3.9984 8.764709 5.750423 
1 1 1    3   -1    3 o  217.369   3.2404  617.348   18.394  616.632   26.001  618.066   26.026  217.174   4.5844  217.427   4.5836 -0.2523499 6.482758 
1 1 1    3   -1    4 o  116.844   2.4262  178.343   7.4034  169.518   10.156  188.350   10.815  113.894   3.4145  120.053   3.4495 -6.158958 4.853658 
1 1 1    3   -1    5 o  119.979   2.4742  188.061   7.7524  179.094   10.699  197.971   11.248  117.054   3.5001  123.068   3.4999 -6.014465 4.949712 
1 1 1    3   -1    6 o   84.206   3.3439   92.693   7.3533   0.0000   0.0000   92.693   7.3533  ?   ?    84.206   3.3439 0.000000 3.343874 
1 1 1    3   -1    7 o  196.366   3.1043  503.995   15.920  504.452   22.540  503.540   22.487  196.357   4.3956  196.180   4.3892 0.1770325 6.211787 
1 1 1    3   -1    8 o  162.541   2.8376  345.203   12.045  340.375   16.857  350.241   17.218  161.348   4.0005  163.668   4.0283 -2.320328 5.677235 
1 1 1    3   -1    9 o  503.836   6.3880  3322.58   84.052  3351.86  120.020  3294.40  117.747  505.436   9.0927  501.110   8.9975 4.326080 12.79187 
1 1 1    3   -1   10 o  543.074   6.8405  3859.60   97.015  3815.26  135.321  3906.49  139.160  539.367   9.6069  545.739   9.7641 -6.371399 13.69788 
1 1 1    3   -1   11 o  330.061   4.4754  1423.86   38.576  1456.77   55.880  1393.89   53.320  333.687   6.4125  326.421   6.2548 7.265167 8.957840 
1 1 1    3   -1   14 o  112.405   3.8242  165.170   11.226  165.170   11.226   0.0000   0.0000  112.405   3.8242  ?   ?  0.000000 3.824162 
1 1 1    3   -1   15 o   54.708   2.8895   39.226   4.1136   38.570   5.7480   39.914   5.8896   54.146   4.0953   55.083   4.1242 -0.9368362 5.812076 
1 1 1    3   -1   16 o  117.540   3.8733  180.798   11.889   0.0000   0.0000  180.798   11.889  ?   ?   117.540   3.8733 0.000000 3.873266 
1 1 1    3   -1   17 o  280.141   4.0405  1027.96   29.560  1060.74   43.134  998.929   40.591  284.098   5.8137  275.750   5.6367 8.347900 8.097623 
1 1 1    3   -1   18 o   76.177   3.8894   76.229   7.7118   0.0000   0.0000   76.229   7.7118  ?   ?    76.177   3.8894 0.000000 3.889403 
1 1 1    3   -1   19 o  149.077   2.9663  290.843   11.548  278.182   15.881  305.052   16.823  145.636   4.1757  152.499   4.2243 -6.863617 5.939750 
1 1 1    3   -1   20 o   68.541   2.8177   61.481   5.0436   65.976   7.1440   57.015   7.1214   70.827   3.8771   65.787   4.1666 5.039459 5.691399 
1 1 1    3   -1   21 o   91.495   2.7951  109.574   6.6787  102.452   9.0671  118.021   9.8747   88.369   3.9290   94.839   3.9870 -6.470428 5.597567 
1 1 1    3   -1   22 o  177.728   3.2202  413.940   14.946  418.212   21.170  409.694   21.105  178.326   4.5457  176.491   4.5790 1.834747 6.452170 
1 1 1    3   -1   23 o   44.766   3.3563   26.436   3.8953   25.476   5.2093   27.654   5.8665   43.738   4.6312   45.515   5.0189 -1.777092 6.829160 
1 1 1    3   -1   24 o   19.663   5.2652   5.2958   2.7577   6.7239   3.5364   3.0799   4.4050   22.123   5.9788   17.914   6.8117 4.209036 9.063453 
1 1 1    3   -1   25 o   93.369   2.9581  114.497   7.2128  113.531   9.8359  115.620   10.609   92.737   4.0613   93.512   4.3441 -0.7757492 5.946905 
1 1 1    3   -1   26 o   32.475   4.2568   14.226   3.5232   10.710   4.5700   19.377   5.5319   27.591   6.4568   37.541   5.8318 -9.949392 8.700546 
1 1 1    3   -1   27 o   42.342   3.5522   23.909   3.8917   24.468   5.0903   23.121   6.0375   42.527   4.6597   40.937   5.8105 1.590233 7.448132 
1 1 1    3   -1   28 o   17.130   5.5459   3.9304   2.8318   2.7861   3.6844   5.5820   4.4263   16.359   6.2275   20.444   6.9435 -4.085115 9.327032 
1 1 1    3   -1   30 o   56.771   4.9058   44.643   7.2018   0.0000   0.0000   44.643   7.2018  ?   ?    56.771   4.9058 0.000000 4.905791 
1 1 1    3   -1   31 o   35.203   6.3275   18.363   5.6032   0.0000   0.0000   18.363   5.6032  ?   ?    35.203   6.3275 0.000000 6.327494 
1 1 1    3   -1   32 o   10.690   4.9301  -1.9696   3.2001  -7.0176   4.4938   3.2235   4.5580   10.458   5.0955   17.163   6.8138 -6.705638 8.508387 
1 1 1    3    0    0 f  165.665   2.7110  358.507   11.729  355.220   16.501  361.863   16.674  164.872   3.8324  166.407   3.8369 -1.534256 5.423009 
1 1 1    3    0    1 o  200.944   3.0470  527.508   15.990  500.007   21.555  561.161   23.844  195.592   4.2198  207.199   4.4064 -11.60732 6.101119 
1 1 1    3    0    2 o  359.411   4.7001  1688.77   44.116  1700.45   62.872  1677.44   61.917  360.430   6.6795  357.991   6.6228 2.439667 9.406242 
1 1 1    3    0    3 o  281.834   3.8816  1038.10   28.569  1009.55   39.208  1070.42   41.714  277.814   5.4041  286.050   5.5841 -8.236481 7.770877 
1 1 1    3    0    4 o  138.039   2.5727  248.925   9.2745  241.175   12.846  257.363   13.404  135.843   3.6211  140.327   3.6576 -4.483841 5.146892 
1 1 1    3    0    5 f  170.039   2.8468  377.801   12.642  390.232   18.283  366.415   17.498  172.752   4.0526  167.400   4.0026 5.351791 5.696012 
1 1 1    3    0    6 o  190.910   3.0436  476.364   15.174  491.240   21.990  462.840   20.966  193.771   4.3455  188.093   4.2683 5.678101 6.091114 
1 1 1    3    0    7 o   27.595   3.2930   10.096   2.3262   11.774   3.2157   8.2531   3.3692   29.698   4.2689   24.628   5.3883 5.070513 6.874430 
1 1 1    3    0    8 o   80.206   2.4243   84.039   5.0779   85.572   7.2187   82.538   7.1445   80.916   3.4161   79.468   3.4426 1.448318 4.849814 
1 1 1    3    0    9 o  158.453   2.8175  327.989   11.659  329.456   16.533  326.537   16.444  158.772   3.9873  158.067   3.9835 0.7047577 5.636227 
1 1 1    3    0   10 o  239.840   3.5552  751.559   22.268  767.777   32.157  736.618   30.866  242.339   5.0811  237.377   4.9791 4.962784 7.113988 
1 1 1    3    0   13 o  124.929   2.7165  203.891   8.8628  195.990   12.235  212.613   12.855  122.456   3.8260  127.543   3.8596 -5.086304 5.434536 
1 1 1    3    0   14 f  235.348   3.5727  724.016   21.958  724.647   31.081  723.386   31.027  235.326   5.0574  235.121   5.0531 0.2043915 7.149212 
1 1 1    3    0   15 o   72.462   3.9429   68.888   7.4333   0.0000   0.0000   68.888   7.4333  ?   ?    72.462   3.9429 0.000000 3.942906 
1 1 1    3    0   16 o   49.303   3.0113   31.904   3.8587   33.192   5.4127   30.572   5.5024   50.179   4.1682   48.112   4.4290 2.066284 6.081907 
1 1 1    3    0   17 o  140.943   2.8873  259.821   10.628  260.970   15.046  258.677   15.014  141.137   4.0820  140.515   4.0914 0.6226196 5.779515 
1 1 1    3    0   18 o   70.589   2.7555   65.177   5.0796   63.763   7.0696   66.687   7.3032   69.649   3.9025   71.228   3.9415 -1.579445 5.546584 
1 1 1    3    0   19 o  162.226   3.0546  344.485   12.941  347.527   18.205  341.377   18.400  162.748   4.2833  161.286   4.3684 1.462173 6.117954 
1 1 1    3    0   20 f  103.675   2.7716  140.660   7.5040  136.618   10.223  145.380   11.049  102.072   3.8352  105.272   4.0192 -3.200409 5.555403 
1 1 1    3    0   21 o   51.975   3.0750   35.502   4.1553   31.193   5.4829   41.317   6.3693   48.537   4.3725   55.912   4.3975 -7.375305 6.201369 
1 1 1    3    0   22 o   61.833   3.0446   50.090   4.9164   47.830   6.5453   53.015   7.4472   60.190   4.1902   63.327   4.5331 -3.136494 6.173029 
1 1 1    3    0   23 o  174.626   3.2349  399.969   14.753  391.919   20.272  409.030   21.509  172.499   4.5000  176.165   4.6754 -3.665054 6.489152 
1 1 1    3    0   24 o   68.596   3.0582   61.746   5.4784   63.971   7.4937   59.192   8.0294   69.558   4.1441   66.796   4.6316 2.762741 6.214915 
1 1 1    3    0   25 o   85.585   2.9780   96.248   6.6559   97.818   9.0336   94.385   9.8443   86.057   4.0196   84.302   4.4877 1.755493 6.024638 
1 1 1    3    0   26 o   16.103   5.4257   3.2806   2.7025  -1.1430   3.2828   12.582   4.7602   11.824   5.2656   29.961   6.2844 -18.13710 8.198822 
1 1 1    3    0   28 o   43.263   5.7223   26.075   6.3065   26.075   6.3065   0.0000   0.0000   43.263   5.7223  ?   ?  0.000000 5.722331 
1 1 1    3    0   29 o   50.340   3.5653   34.073   4.6568   43.528   6.6826   25.148   6.4929   56.424   4.5745   42.039   6.0917 14.38494 7.618033 
1 1 1    3    0   30 o   48.611   3.7174   32.038   4.6835   34.943   6.7849   29.394   6.4731   49.871   5.2904   45.538   5.5585 4.333038 7.673631 
1 1 1    3    0   31 o   47.642   5.5964   32.668   6.8303   0.0000   0.0000   32.668   6.8303  ?   ?    47.642   5.5964 0.000000 5.596358 
1 1 1    3    1    0 o  186.093   4.1044  452.595   19.947   0.0000   0.0000  452.595   19.947  ?   ?   186.093   4.1044 0.000000 4.104381 
1 1 1    3    1    1 o  297.687   4.0248  1158.14   31.290  1161.14   44.413  1155.18   44.090  297.942   5.7080  297.179   5.6810 0.7636719 8.053240 
1 1 1    3    1    2 o   80.996   2.2056   85.686   4.6653   83.238   6.5595   88.191   6.6367   79.819   3.1468   82.160   3.0931 -2.341164 4.412449 
1 1 1    3    1    3 o  369.667   4.8269  1786.99   46.599  1832.88   67.811  1745.92   64.143  374.093   6.9411  365.144   6.7265 8.948608 9.665636 
1 1 1    3    1    4 o  160.517   2.7597  336.628   11.568  340.260   16.528  333.140   16.197  161.334   3.9228  159.639   3.8852 1.694992 5.521128 
1 1 1    3    1    5 f  185.215   2.9814  448.312   14.421  424.463   19.488  477.177   21.439  180.150   4.1424  190.997   4.2982 -10.84723 5.969421 
1 1 1    3    1    6 o   59.033   2.3511   45.531   3.6246   44.606   5.0943   46.481   5.1583   58.315   3.3593   59.534   3.3311 -1.219273 4.730894 
1 1 1    3    1    7 o  194.298   3.0951  493.395   15.705  492.380   22.176  494.416   22.244  194.010   4.3770  194.410   4.3813 -0.4002991 6.193061 
1 1 1    3    1    8 o  203.550   3.1823  541.398   16.916  540.481   23.891  542.321   23.956  203.305   4.4999  203.651   4.5043 -0.3455353 6.366897 
1 1 1    3    1    9 o  390.284   7.2403  1994.38   73.796   0.0000   0.0000  1994.38   73.796  ?   ?   390.284   7.2403 0.000000 7.240283 
1 1 1    3    1   11 o  393.756   5.1678  2027.20   53.141  2003.66   74.153  2052.05   76.194  391.211   7.2581  395.890   7.3698 -4.679688 10.34374 
1 1 1    3    1   12 o  230.719   3.5011  695.553   21.095  722.324   30.810  671.927   28.944  235.032   5.0196  226.693   4.8890 8.339249 7.007017 
1 1 1    3    1   13 o  389.177   5.1453  1981.28   52.294  2020.60   75.387  1944.81   72.601  392.650   7.3518  385.241   7.2163 7.408722 10.30165 
1 1 1    3    1   14 o  271.959   5.5852  968.525   39.667   0.0000   0.0000  968.525   39.667  ?   ?   271.959   5.5852 0.000000 5.585167 
1 1 1    3    1   16 o  143.670   2.9042  269.907   10.897  283.024   15.758  257.887   15.085  147.016   4.1043  140.334   4.1160 6.681625 5.812648 
1 1 1    3    1   17 o   62.565   2.8049   51.197   4.5829   47.171   6.1446   56.244   6.8799   59.877   3.9518   65.393   4.0485 -5.516644 5.657496 
1 1 1    3    1   18 o  104.707   2.7511  143.417   7.5227  134.810   10.079  154.243   11.304  101.432   3.8049  108.479   3.9901 -7.046326 5.513424 
1 1 1    3    1   19 o  129.746   2.8837  220.308   9.7711  220.981   13.600  219.590   14.047  129.807   4.0120  129.377   4.1576 0.4297485 5.777687 
1 1 1    3    1   20 o   47.473   3.1376   29.642   3.8679   26.774   5.1971   33.202   5.7911   44.928   4.4895   50.081   4.4750 -5.153084 6.338872 
1 1 1    3    1   21 o  115.096   2.8713  173.438   8.6305  174.863   12.040  171.932   12.378  115.424   3.9943  114.431   4.1419 0.9934769 5.754086 
1 1 1    3    1   22 o  101.940   2.8895  136.122   7.6923  134.508   10.495  137.994   11.307  101.192   3.9715  102.455   4.2259 -1.262718 5.799256 
1 1 1    3    1   23 o  106.303   2.9377  148.126   8.1553  158.399   11.463  137.596   11.605  109.747   3.9995  102.220   4.3473 7.526321 5.907206 
1 1 1    3    1   24 o   45.503   3.4479   27.371   4.0667   23.286   5.1679   34.014   6.5905   41.686   4.8370   50.428   5.0732 -8.742588 7.009620 
1 1 1    3    1   25 o   48.675   3.3571   31.355   4.2413   34.927   5.7890   27.215   6.2317   51.157   4.3752   44.832   5.4336 6.324879 6.976157 
1 1 1    3    1   27 o  132.518   3.1778  232.316   10.998  244.794   15.685  220.249   15.425  135.196   4.4425  128.116   4.6102 7.080063 6.402255 
1 1 1    3    1   28 o   13.638   5.2865   1.7394   2.6883  -1.3258   3.2870   7.9326   4.6723   11.563   5.2001   23.446   7.0548 -11.88302 8.764207 
1 1 1    3    1   29 o   16.545   5.5821   3.6443   2.8606   5.1407   3.6771   1.3503   4.5528   19.226   6.3250   15.798   6.6026 3.428478 9.143292 
1 1 1    3    1   30 o   29.073   5.1139   12.044   3.7410   24.049   5.7009   2.9648   4.9577   41.124   5.4419   17.551   7.0594 23.57325 8.913396 
1 1 1    3    1   31 o   21.773   6.3873   7.1699   3.8685   8.4242   5.5522   5.9864   5.3930   23.243   7.7771   20.561   7.5954 2.682014 10.87079 
1 1 1    3    2    0 o  352.373   4.6059  1623.24   42.385  1657.65   61.350  1591.81   58.626  355.868   6.6013  348.750   6.4369 7.117523 9.220126 
1 1 1    3    2    1 o  555.388   6.9284  4038.88  100.490  4092.27  144.425  3988.77  139.911  558.242   9.9066  551.195   9.7197 7.046387 13.87851 
1 1 1    3    2    2 o  175.766   2.8390  403.603   13.031  415.272   18.827  392.870   18.056  178.243   4.0445  173.371   3.9879 4.871765 5.679895 
1 1 1    3    2    3 o  240.997   3.4704  759.033   21.842  758.117   30.836  759.955   30.942  240.749   4.9045  241.040   4.9155 -0.2908783 6.943778 
1 1 1    3    2    4 o  205.135   3.1521  549.945   16.887  543.065   23.594  557.169   24.179  203.763   4.4339  206.387   4.4860 -2.624786 6.307436 
1 1 1    3    2    5 o   19.852   3.9788   5.3387   1.9909   8.3782   2.8776   2.5477   2.7574   24.911   4.5925   15.215   5.4588 9.696159 7.133639 
1 1 1    3    2    6 o  157.828   2.7781  325.522   11.451  321.348   16.011  329.892   16.383  156.752   3.9111  158.819   3.9501 -2.067734 5.558780 
1 1 1    3    2    7 o  143.319   2.6987  268.372   10.101  272.330   14.356  264.493   14.214  144.329   3.8089  142.236   3.8265 2.092865 5.399043 
1 1 1    3    2    8 o   68.270   3.5672   61.072   6.3379   0.0000   0.0000   61.072   6.3379  ?   ?    68.270   3.5672 0.000000 3.567248 
1 1 1    3    2   10 o  185.736   3.0810  450.662   14.944  472.989   21.825  430.952   20.506  190.237   4.3930  181.589   4.3241 8.647781 6.164106 
1 1 1    3    2   11 o   88.081   2.5780  101.340   5.9301   99.938   8.2937  102.807   8.4823   87.455   3.6314   88.701   3.6618 -1.246140 5.157084 
1 1 1    3    2   12 o   63.602   2.7098   52.844   4.5010   46.547   6.0312   60.759   6.7618   59.551   3.8997   68.077   3.8188 -8.525974 5.458103 
1 1 1    3    2   13 o  340.730   4.6221  1518.40   41.128  1490.64   56.860  1548.85   59.563  337.344   6.4542  343.837   6.6333 -6.493713 9.255060 
1 1 1    3    2   14 o  147.375   2.8973  283.850   11.151  280.118   15.416  287.945   16.150  146.343   4.0336  148.365   4.1682 -2.021942 5.800339 
1 1 1    3    2   15 o  101.158   3.9560  133.912   10.451   0.0000   0.0000  133.912   10.451  ?   ?   101.158   3.9560 0.000000 3.956010 
1 1 1    3    2   16 o  129.272   2.8284  218.533   9.5485  206.953   12.848  232.820   14.271  125.715   3.9134  133.323   4.0987 -7.607010 5.666971 
1 1 1    3    2   17 o  173.984   3.1195  396.125   14.174  382.979   19.267  411.629   20.925  170.903   4.3169  177.144   4.5233 -6.241013 6.252670 
1 1 1    3    2   18 o  189.692   3.2510  471.102   16.105  454.043   21.850  491.391   23.830  186.001   4.4983  193.452   4.7170 -7.450012 6.518053 
1 1 1    3    2   19 o  156.660   3.0394  321.297   12.435  319.349   17.180  323.442   18.021  155.998   4.2170  156.961   4.3963 -0.9626923 6.091878 
1 1 1    3    2   20 o  123.501   4.2156  200.244   13.596   0.0000   0.0000  200.244   13.596  ?   ?   123.501   4.2156 0.000000 4.215625 
1 1 1    3    2   21 o   87.529   2.8561  100.316   6.5287   95.421   8.7113  106.588   9.8612   85.264   3.9122   90.081   4.1918 -4.816727 5.733828 
1 1 1    3    2   22 o  188.703   3.3503  467.091   16.510  459.192   22.688  475.983   24.072  186.706   4.6530  190.017   4.8508 -3.310715 6.721713 
1 1 1    3    2   23 o  127.433   3.0445  213.003   10.132  233.267   14.541  193.878   14.126  133.090   4.1835  121.264   4.4606 11.82615 6.115483 
1 1 1    3    2   24 o  124.137   7.2992  208.565   23.559   0.0000   0.0000  208.565   23.559  ?   ?   124.137   7.2992 0.000000 7.299207 
1 1 1    3    2   26 o   45.475   3.4786   27.520   4.0998   27.826   5.4195   27.111   6.2687   45.403   4.6358   44.515   5.5101 0.8882866 7.200828 
1 1 1    3    2   27 o  109.339   3.0866  158.205   8.8136  160.479   12.160  155.689   12.792  109.470   4.2535  107.630   4.5512 1.840225 6.229459 
1 1 1    3    2   28 o   84.004   3.1275   93.786   6.8612   92.562   9.3179   95.235   10.141   82.692   4.3298   83.647   4.6606 -0.9550934 6.361495 
1 1 1    3    2   29 o   37.575   4.0961   19.319   3.9544   18.069   5.2517   20.956   6.0092   35.505   5.8691   38.069   6.2621 -2.564934 8.582542 
1 1 1    3    2   30 o   37.304   4.6012   19.461   4.3875   23.695   6.3586   15.612   6.0618   40.163   6.2670   31.730   7.4439 8.432983 9.730742 
1 1 1    3    2   31 o   53.149   5.5499   40.799   7.5896   0.0000   0.0000   40.799   7.5896  ?   ?    53.149   5.5499 0.000000 5.549896 
1 1 1    3    3    0 o  315.897   4.2249  1304.51   34.854  1346.83   50.948  1267.28   47.787  320.787   6.0816  311.193   5.8801 9.594177 8.459373 
1 1 1    3    3    1 f  133.609   2.4988  233.192   8.7188  225.238   12.027  242.003   12.658  131.283   3.5079  136.080   3.5618 -4.796387 4.999194 
1 1 1    3    3    2 o  250.759   3.5678  821.847   23.364  832.661   33.423  811.512   32.675  252.281   5.0729  249.061   5.0236 3.219864 7.139413 
1 1 1    3    3    3 o   53.425   2.3540   37.287   3.2843   34.765   4.5606   40.004   4.7336   51.460   3.4130   55.226   3.2972 -3.765976 4.745492 
1 1 1    3    3    4 o   30.292   2.9250   12.104   2.2852   15.411   3.3139   9.1063   3.1554   34.120   3.7827   25.962   4.8317 8.158123 6.136326 
1 1 1    3    3    5 o  207.483   3.2042  562.728   17.362  563.704   24.575  561.755   24.532  207.550   4.5339  207.191   4.5339 0.3589783 6.411893 
1 1 1    3    3    6 o  259.057   3.7073  877.394   25.081  855.317   34.538  902.025   36.482  255.627   5.1736  262.495   5.3219 -6.868576 7.422189 
1 1 1    3    3    9 f  196.966   3.1824  506.822   16.370  520.033   23.513  494.395   22.804  199.469   4.5138  194.491   4.4898 4.978012 6.366505 
1 1 1    3    3   11 o   64.667   2.7239   54.627   4.6001   51.650   6.2030   58.264   6.8572   62.753   3.8030   66.652   3.9572 -3.899609 5.488392 
1 1 1    3    3   13 o  168.633   3.0315  371.622   13.351  364.765   18.444  379.169   19.350  167.007   4.2289  170.264   4.3517 -3.257629 6.067983 
1 1 1    3    3   14 o  194.233   3.2394  493.247   16.431  480.372   22.546  507.830   23.996  191.568   4.5067  196.949   4.6655 -5.381668 6.486709 
1 1 1    3    3   15 o  176.575   3.1137  407.754   14.358  392.958   19.459  425.439   21.274  173.219   4.3016  180.208   4.5204 -6.988815 6.240010 
1 1 1    3    3   16 o   74.657   4.1232   73.253   8.0078   0.0000   0.0000   73.253   8.0078  ?   ?    74.657   4.1232 0.000000 4.123214 
1 1 1    3    3   17 o  114.020   2.7906  170.069   8.3095  173.341   11.475  166.462   12.048  115.019   3.8203  112.685   4.0942 2.333855 5.599746 
1 1 1    3    3   18 o  104.098   2.7861  141.792   7.5741  135.264   10.121  150.103   11.419  101.580   3.8152  106.977   4.0874 -5.396210 5.591272 
1 1 1    3    3   19 o   35.078   3.5785   16.293   3.2322   12.656   4.0970   22.288   5.2600   30.573   5.3249   40.861   5.0358 -10.28780 7.328934 
1 1 1    3    3   20 o  144.350   3.0182  272.874   11.378  258.912   15.223  290.548   17.127  140.426   4.1510  148.705   4.4102 -8.279373 6.056419 
1 1 1    3    3   21 o  193.563   3.3817  491.271   17.094  488.656   23.593  494.161   24.802  192.678   4.6888  193.688   4.9033 -1.010162 6.784345 
1 1 1    3    3   22 o   26.484   4.7898   9.5282   3.1909   6.7363   4.0248   14.252   5.2356   22.292   6.5081   32.199   6.4512 -9.906759 9.163713 
1 1 1    3    3   24 f  109.484   3.0392  157.550   8.6897  166.896   12.105  147.614   12.481  112.376   4.1249  105.556   4.5278 6.820267 6.124975 
1 1 1    3    3   25 o   91.396   3.0278  110.044   7.2269  109.264   9.8152  110.968   10.680   90.724   4.1427   91.302   4.4793 -0.5780792 6.101355 
1 1 1    3    3   26 o   19.224   5.3105   5.1471   2.7543   2.0639   3.3524   11.551   4.8316   15.137   5.8934   28.463   6.6242 -13.32635 8.866383 
1 1 1    3    3   27 o   34.936   3.8882   16.506   3.4873   15.814   4.5061   17.539   5.5067   33.707   5.2934   35.148   6.2272 -1.441086 8.173040 
1 1 1    3    3   28 f   43.596   3.7957   25.701   4.2783   27.567   5.8736   23.593   6.2442   44.545   5.1436   40.705   6.0586 3.839680 7.947564 
1 1 1    3    3   29 o   36.295   4.2668   18.161   3.9671   20.653   5.6530   15.742   5.5686   37.883   5.9066   32.510   6.7785 5.372856 8.990906 
1 1 1    3    3   30 f   41.386   4.3397   23.820   4.6206   28.120   6.8211   20.175   6.2813   43.751   6.1390   36.472   6.8462 7.278656 9.195507 
1 1 1    3    3   31 o   46.991   4.1644   30.689   5.0576   29.918   7.0499   31.506   7.2597   44.843   6.1846   46.017   6.1986 -1.174545 8.756257 
1 1 1    3    4    0 o  305.598   4.1213  1221.11   32.891  1222.25   46.538  1219.98   46.493  305.533   5.8326  305.249   5.8322 0.2837524 8.248260 
1 1 1    3    4    1 o   44.576   2.3818   26.033   2.7626   21.416   3.7484   31.523   4.0875   40.316   3.5980   49.007   3.2116 -8.690670 4.822846 
1 1 1    3    4    3 o  148.145   2.6837  286.793   10.383  291.753   14.798  281.983   14.572  149.363   3.7936  146.840   3.8001 2.522583 5.369546 
1 1 1    3    4    4 o  229.375   3.4079  687.838   20.414  650.570   27.292  735.173   30.758  222.954   4.6873  236.974   4.9700 -14.02010 6.831696 
1 1 1    3    4    5 o  124.984   2.5838  204.097   8.4334  207.118   11.921  201.071   11.932  125.869   3.6265  124.015   3.6843 1.853592 5.169730 
1 1 1    3    4    7 o  123.914   2.6275  200.571   8.5028  196.445   11.774  205.068   12.292  122.611   3.6771  125.271   3.7573 -2.659935 5.257253 
1 1 1    3    4    9 o  366.479   4.8797  1755.77   46.702  1829.53   68.892  1693.06   63.527  373.860   7.0561  359.681   6.7631 14.17889 9.773858 
1 1 1    3    4   10 o  274.038   3.9224  981.404   28.071  998.438   40.217  965.220   39.200  276.289   5.5737  271.658   5.5255 4.631042 7.848436 
1 1 1    3    4   11 o  232.358   3.5477  705.546   21.528  773.393   32.772  654.045   28.552  243.167   5.1606  223.638   4.8888 19.52899 7.108574 
1 1 1    3    4   12 o  297.294   4.1910  1155.67   32.539  1124.57   44.583  1191.11   47.597  293.080   5.8250  301.596   6.0431 -8.515594 8.393430 
1 1 1    3    4   13 o   85.433   2.7129   95.381   6.0529   94.729   8.2570   96.139   8.8993   85.112   3.7148   85.733   3.9748 -0.6218033 5.440450 
1 1 1    3    4   14 o  151.607   2.9491  300.502   11.676  303.367   16.265  297.455   16.772  152.241   4.0909  150.735   4.2608 1.506042 5.906757 
1 1 1    3    4   15 o  170.475   4.4817  380.899   19.952   0.0000   0.0000  380.899   19.952  ?   ?   170.475   4.4817 0.000000 4.481669 
1 1 1    3    4   16 o  126.461   3.9461  209.559   13.032  209.559   13.032   0.0000   0.0000  126.461   3.9461  ?   ?  0.000000 3.946087 
1 1 1    3    4   17 o   83.861   2.7706   92.008   6.0677   95.273   8.3880   88.425   8.7880   85.266   3.7669   82.118   4.0979 3.148361 5.566171 
1 1 1    3    4   18 o   73.507   2.8673   70.718   5.5041   67.776   7.3053   74.581   8.3711   71.785   3.9116   75.261   4.2767 -3.476845 5.795784 
1 1 1    3    4   19 o   43.018   3.5003   24.414   3.8982   31.680   5.2849   15.743   5.7731   48.950   4.1741   33.905   6.7572 15.04425 7.942428 
1 1 1    3    4   20 o  118.198   2.9402  182.962   9.0756  181.805   12.381  184.306   13.343  117.673   4.0288  118.432   4.3140 -0.7592545 5.902738 
1 1 1    3    4   21 o  128.238   4.7036  216.642   15.752  225.960   22.534  207.737   22.029  130.236   6.6474  124.809   6.7841 5.427055 9.497995 
1 1 1    3    4   23 o   53.453   3.3173   37.698   4.6079   38.219   6.0544   36.981   7.1038   53.623   4.3612   52.535   5.2480 1.088169 6.823586 
1 1 1    3    4   24 o   29.268   4.4521   11.615   3.2956   8.8799   4.0140   17.272   5.7727   25.196   6.1534   35.245   6.5117 -10.04866 8.959200 
1 1 1    3    4   25 o  107.154   3.0666  151.457   8.5814  159.155   11.931  143.207   12.352  109.371   4.1772  103.559   4.5672 5.812027 6.189355 
1 1 1    3    4   26 o   87.809   3.0923  101.991   7.0912  111.883   9.9591   91.820   10.099   91.488   4.1683   82.497   4.7072 8.991272 6.287456 
1 1 1    3    4   27 o   17.846   5.3545   4.4370   2.6944   3.5280   3.4169   5.9313   4.3811   16.932   6.0764   20.735   6.9080 -3.803776 9.200144 
1 1 1    3    4   28 o   14.457   5.5046   2.2181   2.8790   1.5959   3.6899   3.1864   4.6030   14.833   6.0451   17.557   6.8862 -2.724580 9.163199 
1 1 1    3    4   29 o   31.717   5.1941   14.355   4.1533   25.745   6.4447   6.2638   5.4317   42.121   6.0310   21.120   7.6503 21.00052 9.741660 
1 1 1    3    4   30 o   13.664   5.8186   0.7364   3.6447  -2.3136   4.9674   4.2929   5.3640   13.428   6.1741   18.813   7.4161 -5.385002 9.649753 
1 1 1    3    5    0 o  145.405   2.6237  276.271   9.9630  294.343   14.602  260.530   13.628  150.031   3.7269  141.152   3.6970 8.878616 5.249503 
1 1 1    3    5    1 o   50.329   2.3893   33.096   3.1405   36.748   4.4597   29.504   4.4230   52.921   3.2426   47.365   3.6028 5.555920 4.847100 
1 1 1    3    5    2 o  233.604   3.4375  713.461   20.971  708.766   29.354  718.356   29.970  232.691   4.8304  234.252   4.8991 -1.560501 6.879986 
1 1 1    3    5    3 o  210.441   3.2286  578.863   17.744  568.087   24.572  590.603   25.649  208.370   4.5156  212.449   4.6229 -4.078842 6.462368 
1 1 1    3    5    6 o  313.446   4.3022  1284.16   35.217  1243.57   47.965  1331.64   51.872  308.312   5.9571  319.015   6.2262 -10.70279 8.617040 
1 1 1    3    5    7 o  587.685   7.3694  4521.43  113.102  4420.49  155.446  4634.99  164.870  580.387   10.256  594.193   10.625 -13.80603 14.76709 
1 1 1    3    5    8 o   70.398   2.5931   64.734   4.7674   63.517   6.5250   66.127   6.9824   69.630   3.6007   71.038   3.7773 -1.408714 5.218496 
1 1 1    3    5    9 o   43.969   3.0954   25.382   3.5316   26.064   4.8489   24.612   5.1540   44.456   4.2275   43.141   4.6481 1.315094 6.283058 
1 1 1    3    5   10 o  207.230   3.3214  561.127   17.975  578.810   25.807  544.463   25.052  210.399   4.6967  204.061   4.7009 6.338318 6.645133 
1 1 1    3    5   11 f  368.239   4.9332  1773.81   47.441  1775.97   67.041  1771.64   67.142  368.133   6.9733  367.681   6.9925 0.4522095 9.875297 
1 1 1    3    5   12 o  482.635   6.2093  3053.12   78.262  3066.25  110.948  3040.11  110.413  482.754   8.8004  480.694   8.7954 2.060455 12.44210 
1 1 1    3    5   13 o  174.766   3.1107  399.329   14.197  392.856   19.492  406.644   20.720  173.242   4.3083  176.236   4.5020 -2.994186 6.231346 
1 1 1    3    5   14 o  159.831   3.0167  334.094   12.592  352.297   18.105  317.040   17.524  164.004   4.2271  155.571   4.3133 8.432693 6.039278 
1 1 1    3    5   15 o   69.870   2.8391   63.855   5.1805   62.017   6.9880   66.097   7.7189   68.693   3.9115   70.892   4.1879 -2.198227 5.730519 
1 1 1    3    5   16 o   58.372   2.9680   44.701   4.5095   46.428   6.1665   42.717   6.6114   59.380   3.9998   56.882   4.4871 2.498196 6.011036 
1 1 1    3    5   17 o   79.617   2.8965   82.962   6.0224   97.657   8.7030   69.460   8.3423   86.303   3.8614   72.607   4.4206 13.69670 5.869634 
1 1 1    3    5   18 o   40.036   3.5285   21.170   3.6515   18.807   4.6870   24.819   5.8243   37.504   4.9028   43.102   5.2850 -5.597797 7.208986 
1 1 1    3    5   19 o   48.953   3.3124   31.546   4.2097   31.916   5.5239   31.034   6.5018   49.098   4.3533   48.258   5.2434 0.8398514 6.815057 
1 1 1    3    5   21 o   90.442   2.9801  107.231   7.0389  108.824   9.5892  105.370   10.365   90.963   4.0367   89.440   4.4375 1.522186 5.998862 
1 1 1    3    5   22 o  136.916   3.1070  246.053   11.109  257.317   15.448  233.989   15.988  139.704   4.2341  133.106   4.5993 6.597931 6.251518 
1 1 1    3    5   23 o   44.098   3.5905   25.790   4.0990   24.391   5.2250   28.029   6.6100   42.623   4.7763   45.482   5.6894 -2.859882 7.428487 
1 1 1    3    5   24 f   40.987   3.7121   22.403   3.9302   24.940   5.2327   19.120   5.9531   42.994   4.7392   37.075   6.3785 5.918526 7.946373 
1 1 1    3    5   25 o   86.821   3.0561   99.543   6.9294   93.468   9.0246  108.269   10.816   83.745   4.1264   89.789   4.6285 -6.043831 6.200827 
1 1 1    3    5   26 o   47.813   5.5434   31.636   6.7934   0.0000   0.0000   31.636   6.7934  ?   ?    47.813   5.5434 0.000000 5.543415 
1 1 1    3    5   27 o   37.767   3.9550   19.388   3.8429   19.895   4.9417   18.612   6.1125   37.767   5.1441   35.696   6.8054 2.071083 8.530836 
1 1 1    3    5   28 o   62.210   3.3416   52.008   5.4089   56.451   7.4771   47.130   7.8341   64.098   4.4952   58.040   5.2245 6.058491 6.892179 
1 1 1    3    5   29 o   10.781   4.9665  -1.9753   3.2348   2.4132   4.8302  -5.5442   4.3559   16.743   6.8806   10.865   5.2265 5.878003 8.640526 
1 1 1    3    5   30 o   27.233   6.1276   11.233   4.2525   7.3981   5.8922   15.403   6.1437   21.991   7.9677   30.915   7.6510 -8.924549 11.04631 
1 1 1    3    6    0 o  141.734   2.6292  262.493   9.7318  271.971   13.950  253.507   13.583  144.221   3.7038  139.238   3.7355 4.983398 5.260454 
1 1 1    3    6    1 o  104.295   3.4608  142.195   9.4260   0.0000   0.0000  142.195   9.4260  ?   ?   104.295   3.4608 0.000000 3.460750 
1 1 1    3    6    2 o  146.209   2.7064  279.307   10.334  293.228   14.997  266.723   14.259  149.761   3.8345  142.833   3.8227 6.928024 5.414430 
1 1 1    3    6    4 f  136.277   2.6910  242.604   9.5772  245.443   13.482  239.712   13.607  137.044   3.7670  135.432   3.8473 1.611908 5.384451 
1 1 1    3    6    5 o  312.115   4.2894  1273.21   34.963  1256.04   48.546  1291.72   50.395  309.864   5.9991  314.222   6.1412 -4.357452 8.585105 
1 1 1    3    6    6 o  376.850   4.9997  1856.61   49.205  1901.75   71.227  1815.40   68.053  381.165   7.1555  372.430   6.9970 8.734680 10.00791 
1 1 1    3    6    7 o  498.275   6.3515  3248.42   82.649  3229.97  115.844  3267.54  117.952  496.372   8.9366  499.227   9.0472 -2.854218 12.71670 
1 1 1    3    6    8 o  281.845   4.0299  1038.17   29.662  1028.29   41.343  1048.64   42.580  280.383   5.6462  283.134   5.7586 -2.750977 8.064815 
1 1 1    3    6    9 o  310.293   4.3173  1258.64   34.985  1281.51   50.127  1236.93   48.850  312.918   6.1341  307.432   6.0845 5.485748 8.639893 
1 1 1    3    6   10 o   55.199   2.9451   39.924   4.2302   39.998   5.8203   39.841   6.1588   55.163   4.0689   55.031   4.3201 0.1319389 5.934626 
1 1 1    3    6   11 f   47.328   3.2027   29.411   3.9353   29.992   5.2856   28.688   5.8947   47.693   4.2896   46.561   4.9224 1.131351 6.529209 
1 1 1    3    6   12 o  208.256   3.4007  567.139   18.495  593.860   26.870  543.079   25.497  212.948   4.8317  203.644   4.7942 9.303513 6.806562 
1 1 1    3    6   13 o  289.597   4.1573  1098.18   31.442  1050.84   42.208  1157.20   47.127  282.933   5.7124  296.802   6.0801 -13.86929 8.342630 
1 1 1    3    6   14 o   95.278   2.7980  118.726   6.9620  129.905   9.8610  107.615   9.8306   99.596   3.7913   90.622   4.1539 8.973221 5.623911 
1 1 1    3    6   15 o   98.314   2.8105  126.448   7.2160  131.953   9.9682  120.387   10.459  100.352   3.8036   95.819   4.1799 4.533150 5.651411 
1 1 1    3    6   16 o   43.967   3.2307   25.448   3.6836   27.710   4.9698   22.690   5.4872   45.768   4.2050   41.216   5.2146 4.551933 6.698802 
1 1 1    3    6   17 o  141.649   4.3860  263.484   16.225   0.0000   0.0000  263.484   16.225  ?   ?   141.649   4.3860 0.000000 4.385966 
1 1 1    3    6   20 o  118.500   3.0257  184.062   9.3635  172.278   12.480  199.236   14.162  114.446   4.1758  123.023   4.4081 -8.577774 6.071952 
1 1 1    3    6   21 o   39.040   3.9186   20.249   3.9413   25.163   5.3544   14.439   5.8226   43.394   4.8056   32.251   7.1051 11.14306 8.577619 
1 1 1    3    6   22 o  101.746   3.0225  135.951   8.0311  148.665   11.278  122.871   11.439  106.153   4.0683   96.382   4.5447 9.770195 6.099559 
1 1 1    3    6   23 o   42.843   3.4939   24.376   3.8752   26.448   5.3019   22.000   5.6781   44.365   4.6449   40.163   5.5629 4.202114 7.247166 
1 1 1    3    6   24 o   25.923   4.6367   9.2372   3.0237   8.0615   3.7301   11.490   5.1638   23.918   5.9860   28.360   7.0118 -4.441811 9.219448 
1 1 1    3    6   25 o   95.494   3.0637  120.636   7.6404  116.207   10.117  126.515   11.656   93.219   4.1558   97.008   4.6010 -3.789001 6.199980 
1 1 1    3    6   26 o   17.921   5.5382   4.4532   2.8540   4.7293   3.5986   3.9850   4.6857   18.712   6.2611   18.636   7.0400 0.7528877E-01 9.421409 
1 1 1    3    6   27 o   14.510   5.5300   2.2377   2.9074   1.8144   3.6808   2.9399   4.7409   15.039   6.0708   17.437   6.9408 -2.398610 9.221111 
1 1 1    3    6   28 o   27.296   5.6982   10.888   3.9308   12.179   5.2954   9.3042   5.8662   28.144   7.1813   24.510   7.9853 3.633701 10.73947 
1 1 1    3    6   29 o   50.968   5.8808   38.073   7.6839   0.0000   0.0000   38.073   7.6839  ?   ?    50.968   5.8808 0.000000 5.880819 
1 1 1    3    7    0 o  225.294   3.3619  663.304   19.780  688.330   28.859  641.132   27.164  229.409   4.8170  221.413   4.6978 7.995956 6.728536 
1 1 1    3    7    2 o   29.115   3.2658   11.215   2.4404   13.798   3.4012   8.4740   3.5034   32.227   4.1367   24.966   5.5201 7.261784 6.898117 
1 1 1    3    7    3 f  186.652   3.0821  455.140   15.024  437.766   20.468  475.436   22.122  183.014   4.2824  190.718   4.4415 -7.704926 6.169758 
1 1 1    3    7    4 o  364.046   4.8430  1732.48   46.043  1707.06   63.854  1760.00   66.453  361.171   6.7699  366.708   6.9390 -5.537323 9.694427 
1 1 1    3    7    5 o  126.935   2.7221  210.466   9.0235  210.053   12.540  210.909   12.995  126.789   3.7872  127.044   3.9166 -0.2551804 5.448212 
1 1 1    3    7    6 o  243.230   3.6546  773.030   23.214  752.578   31.833  796.260   33.925  239.914   5.0807  246.766   5.2643 -6.852463 7.316227 
1 1 1    3    7    7 o  205.757   4.7359  553.499   25.448   0.0000   0.0000  553.499   25.448  ?   ?   205.757   4.7359 0.000000 4.735855 
1 1 1    3    7    8 o   33.597   3.7944   14.940   3.2709   15.530   4.3883   14.204   4.9062   34.087   5.0853   32.429   6.0147 1.657330 7.876340 
1 1 1    3    7    9 o  221.222   3.4739  639.604   20.069  633.657   27.819  646.057   28.981  220.098   4.8399  222.229   4.9936 -2.130600 6.954230 
1 1 1    3    7   10 o  191.756   3.2436  480.613   16.243  466.293   22.139  497.309   23.905  188.791   4.4904  194.951   4.6954 -6.160172 6.496962 
1 1 1    3    7   11 o   88.208   2.7783  101.695   6.4001  103.623   8.8338   99.564   9.2852   89.003   3.8005   87.231   4.0759 1.772614 5.572928 
1 1 1    3    7   12 o  140.709   2.9410  258.888   10.807  250.832   14.694  268.381   15.951  138.416   4.0649  143.157   4.2665 -4.740723 5.892919 
1 1 1    3    7   13 o  258.658   3.8775  876.255   26.192  884.094   37.024  868.400   37.059  259.427   5.4647  257.098   5.5196 2.328430 7.767170 
1 1 1    3    7   14 o  195.625   3.3357  501.026   17.041  513.323   24.202  488.934   24.000  197.758   4.6863  192.986   4.7620 4.771469 6.681109 
1 1 1    3    7   15 o  251.708   3.8395  830.485   25.239  856.610   36.335  806.129   35.084  255.137   5.4533  247.514   5.4276 7.623001 7.694017 
1 1 1    3    7   16 o   84.568   2.8562   93.608   6.3079   86.407   8.3521  103.170   9.6240   81.163   3.9404   88.664   4.1563 -7.501305 5.727302 
1 1 1    3    7   18 o   30.441   4.1773   12.396   3.2332   10.494   4.0910   15.561   5.2772   27.677   5.8433   33.782   6.2105 -6.105499 8.527322 
1 1 1    3    7   19 o  136.963   3.0774  245.877   11.007  251.584   15.451  239.996   15.685  138.300   4.2780  135.037   4.4477 3.262589 6.171156 
1 1 1    3    7   20 o  135.574   3.0996  241.087   10.974  257.073   15.577  225.335   15.463  139.716   4.2692  130.737   4.5290 8.978287 6.223976 
1 1 1    3    7   21 o   11.996   5.0825   0.1297   2.7567   2.5489   3.5768  -3.4096   4.3262   16.214   6.1446   12.359   5.7112 3.854268 8.388865 
1 1 1    3    7   22 o   56.379   3.2657   41.982   4.7877   39.151   6.1253   46.428   7.6756   54.194   4.3650   58.853   5.0427 -4.659439 6.669484 
1 1 1    3    7   23 o   19.901   5.4686   5.5000   2.9297   6.4173   3.6519   3.8435   4.9075   21.480   6.1788   19.059   7.2035 2.420744 9.490402 
1 1 1    3    7   24 o   49.599   3.4939   32.779   4.4967   37.712   6.0214   26.559   6.7614   52.920   4.3967   43.715   6.0879 9.205235 7.509548 
1 1 1    3    7   25 o   45.307   3.6080   27.542   4.2336   30.272   5.6010   23.902   6.4664   47.128   4.6099   41.120   6.2156 6.007519 7.738494 
1 1 1    3    7   26 o   60.020   3.3627   48.279   5.2496   51.953   7.1605   44.010   7.7190   61.669   4.4766   56.226   5.3201 5.443127 6.953000 
1 1 1    3    7   27 o   52.591   3.6225   37.445   4.9449   40.629   6.8206   33.918   7.1793   54.026   4.8872   48.760   5.7485 5.265953 7.545187 
1 1 1    3    7   28 o   14.962   5.8497   2.3555   3.3136   2.2168   4.3703   2.5432   5.0822   16.026   6.5605   17.065   7.0405 -1.038727 9.623377 
1 1 1    3    7   29 f   29.415   5.7426   12.896   4.2531   16.716   6.4089   9.8895   5.6854   32.079   7.7392   24.623   7.8463 7.456280 11.02091 
1 1 1    3    8    0 o  138.757   2.6863  251.498   9.7341  250.994   13.649  252.020   13.887  138.594   3.7710  138.875   3.8289 -0.2813110 5.374113 
1 1 1    3    8    1 o  242.777   3.5706  770.111   22.638  773.407   32.039  766.826   31.991  243.221   5.0441  242.183   5.0581 1.037857 7.143376 
1 1 1    3    8    2 o  352.155   4.7067  1621.06   43.285  1643.43   62.033  1599.83   60.428  354.381   6.7028  349.659   6.6176 4.722748 9.419143 
1 1 1    3    8    4 o   80.182   2.5921   83.977   5.4278   87.110   7.6730   80.840   7.6791   81.650   3.5985   78.655   3.7385 2.995514 5.188919 
1 1 1    3    8    5 o  142.656   2.8323  265.847   10.552  255.029   14.347  278.593   15.574  139.695   3.9326  146.001   4.0845 -6.306335 5.669955 
1 1 1    3    8    6 f  389.509   5.1558  1984.19   52.445  1956.04   72.754  2014.63   75.669  386.447   7.2089  392.162   7.3886 -5.715302 10.32279 
1 1 1    3    8    7 o  252.384   3.7498  832.525   24.715  817.114   34.135  849.508   35.833  249.926   5.2299  254.818   5.3846 -4.891998 7.506394 
1 1 1    3    8    8 o  167.148   3.0578  365.080   13.348  378.083   19.053  352.550   18.704  170.037   4.2908  164.191   4.3621 5.845993 6.118688 
1 1 1    3    8    9 o  316.192   4.4124  1308.04   36.435  1294.19   50.837  1322.66   52.247  314.215   6.1952  317.632   6.2986 -3.417023 8.834778 
1 1 1    3    8   10 o  220.036   3.5082  633.202   20.159  642.747   28.599  623.776   28.420  221.514   4.9437  218.214   4.9871 3.299744 7.022196 
1 1 1    3    8   11 o  105.282   2.8043  144.920   7.7103  136.834   10.312  155.174   11.612  102.244   3.8619  108.865   4.0843 -6.620789 5.621011 
1 1 1    3    8   12 o   35.918   3.7989   17.083   3.5094   18.253   4.6607   15.551   5.3329   36.972   4.9515   33.848   6.2637 3.124081 7.984426 
1 1 1    3    8   13 o   93.381   2.8090  114.077   6.8502  116.552   9.4931  111.389   9.8946   94.310   3.8544   92.176   4.1104 2.134712 5.634881 
1 1 1    3    8   14 o   22.149   5.0662   6.7047   2.8668   5.6957   3.8998   7.8911   4.2286   20.833   6.4797   24.060   6.5527 -3.227264 9.215430 
1 1 1    3    8   16 f   54.163   3.2081   38.565   4.5176   32.485   5.7831   48.085   7.2361   49.515   4.5222   60.305   4.6300 -10.78973 6.472063 
1 1 1    3    8   17 o   82.142   2.9158   88.362   6.2549   85.133   8.2967   92.614   9.5204   80.530   3.9451   83.833   4.3637 -3.302773 5.882627 
1 1 1    3    8   18 o   43.277   3.6861   24.761   4.1263   29.803   5.6259   18.891   6.0703   47.361   4.6069   37.220   6.4806 10.14105 7.951228 
1 1 1    3    8   19 o   70.409   3.1145   65.022   5.7268   72.712   7.8986   56.500   8.3153   74.226   4.0905   65.238   4.9169 8.988342 6.395912 
1 1 1    3    8   20 o   49.470   3.4217   32.314   4.3934   28.540   5.6717   37.975   6.9467   46.225   4.7667   53.324   5.0485 -7.099251 6.943249 
1 1 1    3    8   21 o   83.199   3.0407   90.977   6.6066   91.159   8.8207   90.744   9.9711   83.069   4.0660   82.611   4.6406 0.4580917 6.169871 
1 1 1    3    8   22 o   13.342   5.3287   1.2649   2.8031   1.0922   3.5094   1.5694   4.6588   14.347   5.8768   16.548   6.7740 -2.201636 8.967875 
1 1 1    3    8   23 o   60.118   3.2228   47.919   5.0413   51.206   6.6749   43.555   7.6915   61.845   4.1570   56.589   5.2650 5.255871 6.708227 
1 1 1    3    8   24 o   45.720   3.6638   28.016   4.3377   29.893   5.7378   25.513   6.6267   46.834   4.7573   42.648   6.1257 4.186314 7.756095 
1 1 1    3    8   25 o   36.538   4.0783   18.193   3.8251   20.567   5.0996   15.138   5.7839   38.392   5.2218   31.995   7.1070 6.396706 8.819098 
1 1 1    3    8   26 o   34.302   4.2510   16.231   3.7264   18.331   4.8755   13.281   5.7787   35.953   5.3563   29.450   7.4949 6.502661 9.212100 
1 1 1    3    8   27 o   17.197   5.9763   4.0333   3.2848   2.9386   4.6738   5.1017   4.6175   17.104   6.8632   19.330   7.0457 -2.225191 9.835943 
1 1 1    3    8   28 o   48.756   9.7274   41.564   11.952   0.0000   0.0000   41.564   11.952  ?   ?    48.756   9.7274 0.000000 9.727400 
1 1 1    3    9    0 o  382.058   5.0332  1908.41   50.219  1853.21   68.576  1972.25   73.746  376.273   6.9787  388.129   7.2756 -11.85590 10.08147 
1 1 1    3    9    1 o  187.674   3.1060  460.139   15.223  466.873   21.610  453.506   21.448  188.997   4.3784  186.270   4.4091 2.726486 6.213699 
1 1 1    3    9    2 o  245.811   3.6414  789.538   23.376  800.452   33.314  778.954   32.808  247.417   5.1559  244.072   5.1471 3.344528 7.285331 
1 1 1    3    9    3 o  107.148   2.6779  149.971   7.4934  153.881   10.539  145.973   10.657  108.516   3.7188  105.688   3.8611 2.828186 5.360730 
1 1 1    3    9    4 o  310.357   4.3076  1259.12   34.913  1247.79   48.759  1271.03   50.014  308.793   6.0464  311.645   6.1452 -2.851135 8.621061 
1 1 1    3    9    5 o   38.440   3.5927   19.479   3.5648   19.778   4.8392   19.123   5.2712   38.578   4.9149   37.840   5.4948 0.7385635 7.372144 
1 1 1    3    9    6 o  127.145   3.9123  211.328   12.991  211.328   12.991   0.0000   0.0000  127.145   3.9123  ?   ?  0.000000 3.912311 
1 1 1    3    9    7 o  131.005   2.8959  224.266   9.9074  224.823   13.705  223.656   14.339  131.123   4.0022  130.773   4.1987 0.3500061 5.800571 
1 1 1    3    9    8 o  178.050   4.3902  414.842   20.414  414.842   20.414   0.0000   0.0000  178.050   4.3902  ?   ?  0.000000 4.390213 
1 1 1    3    9    9 o  274.955   4.0244  989.394   28.897  976.998   40.174  1002.68   41.596  272.931   5.6364  276.468   5.7612 -3.537170 8.059808 
1 1 1    3    9   10 o  116.505   2.8456  177.485   8.6578  173.549   11.773  182.121   12.777  115.134   3.9154  117.924   4.1489 -2.789833 5.704711 
1 1 1    3    9   11 o   70.339   2.8954   64.717   5.3186   63.673   7.1483   66.011   7.9603   69.605   3.9487   70.831   4.3241 -1.225700 5.855780 
1 1 1    3    9   12 o  151.054   3.0517  298.614   12.039  304.355   16.918  292.725   17.134  152.337   4.2527  149.376   4.3921 2.960602 6.113595 
1 1 1    3    9   15 o  281.261   4.1628  1038.70   30.577  1019.87   42.051  1059.82   44.541  277.983   5.7924  283.254   6.0212 -5.271881 8.355092 
1 1 1    3    9   16 o  164.612   3.2181  355.094   13.834  370.066   19.589  340.194   19.541  167.768   4.4710  160.809   4.6530 6.959351 6.452951 
1 1 1    3    9   17 o  172.604   3.3307  390.688   15.014  411.260   21.524  371.194   20.953  176.728   4.6635  167.863   4.7796 8.864685 6.677801 
1 1 1    3    9   18 o   36.052   6.2858   17.753   5.7029   0.0000   0.0000   17.753   5.7029  ?   ?    36.052   6.2858 0.000000 6.285835 
1 1 1    3    9   19 o   65.347   3.1527   56.057   5.3802   52.008   7.0313   61.777   8.3569   62.651   4.3239   68.218   4.7199 -5.566475 6.401062 
1 1 1    3    9   20 o  122.742   3.1077  198.001   9.9614  201.462   13.605  194.002   14.625  123.473   4.2193  121.020   4.6275 2.453232 6.262292 
1 1 1    3    9   21 f   35.507   3.9780   16.900   3.6253   18.754   4.7576   14.332   5.5982   37.156   5.0326   31.871   6.9241 5.284580 8.559749 
1 1 1    3    9   22 o   72.280   3.1730   69.019   5.9893   62.151   7.5917   80.342   9.7471   68.137   4.2882   77.244   4.8566 -9.106842 6.478861 
1 1 1    3    9   23 o   30.596   4.3171   12.777   3.3537   11.037   4.1839   15.906   5.6089   27.898   5.9256   33.340   6.6747 -5.442137 8.925481 
1 1 1    3    9   24 o   52.639   3.5354   37.173   4.8318   37.989   6.4786   36.149   7.2532   52.656   4.7629   50.939   5.5418 1.716759 7.307250 
1 1 1    3    9   25 o   32.568   4.4737   14.707   3.7045   19.251   5.0594   9.4556   5.4390   36.878   5.4146   25.000   7.6318 11.87775 9.357501 
1 1 1    3    9   26 o   23.840   5.7112   8.3615   3.5089   15.784   5.3241   2.6613   4.6656   32.528   6.4949   16.895   6.8297 15.63223 9.424922 
1 1 1    3    9   28 o   52.271   4.0936   38.071   5.5433   42.781   8.0070   33.735   7.6820   53.807   5.7893   47.145   6.4052 6.661331 8.633830 
1 1 1    3   10    0 o  492.970   6.2780  3180.48   80.823  3124.29  111.657  3242.32  117.142  488.070   8.7601  497.138   9.0228 -9.067108 12.57576 
1 1 1    3   10    1 o  389.768   5.1361  1986.84   52.280  1942.59   71.909  2036.45   76.141  385.118   7.1498  394.270   7.3949 -9.151642 10.28613 
1 1 1    3   10    2 o  257.509   3.7737  866.652   25.378  867.787   35.700  865.492   36.083  257.564   5.3075  257.217   5.3716 0.3463745 7.551378 
1 1 1    3   10    3 f   94.083   2.6853  115.639   6.5978  108.825   8.9415  123.783   9.7754   91.248   3.7523   97.315   3.8465 -6.066872 5.373545 
1 1 1    3   10    4 f  385.219   5.1251  1941.55   51.559  1991.69   74.805  1896.17   71.162  389.751   7.3493  380.328   7.1647 9.422699 10.26381 
1 1 1    3   10    5 o   49.054   3.3455   31.598   4.2602   30.659   5.7576   32.734   6.3332   48.190   4.6321   49.772   4.9375 -1.582558 6.770241 
1 1 1    3   10    6 o  203.641   3.3658  542.148   17.900  515.982   24.171  573.924   26.637  198.557   4.6614  209.386   4.8713 -10.82974 6.742261 
1 1 1    3   10    7 o   97.258   2.8078  123.641   7.1316  120.499   9.7108  127.318   10.508   95.971   3.8745   98.639   4.0791 -2.667656 5.625924 
1 1 1    3   10    8 o   37.883   3.6289   18.949   3.5462   21.674   4.8002   15.675   5.2617   40.412   4.6320   34.033   6.1463 6.379066 7.696202 
1 1 1    3   10    9 o   28.536   4.5089   10.932   3.2485   11.068   4.2107   10.733   5.1057   28.507   5.8521   27.997   7.0013 0.5097485 9.124952 
1 1 1    3   10   10 o  130.694   2.9416  223.469   10.040  212.171   13.522  237.350   14.989  127.235   4.0695  134.549   4.2656 -7.313568 5.895497 
1 1 1    3   10   13 o   51.474   3.2297   34.841   4.3195   38.275   5.8902   30.846   6.3535   53.832   4.2237   48.146   5.1322 5.686790 6.646730 
1 1 1    3   10   14 o  122.225   2.9924  195.636   9.5515  201.834   13.306  189.048   13.719  123.986   4.1095  119.950   4.3795 4.036102 6.005674 
1 1 1    3   10   15 o   70.454   2.9812   65.017   5.4851   70.444   7.4441   58.569   8.1132   73.151   3.9109   66.554   4.6981 6.596741 6.112887 
1 1 1    3   10   16 f   79.749   3.0067   83.339   6.2620   81.488   8.2991   85.786   9.5421   78.642   4.0547   80.603   4.5518 -1.960434 6.095844 
1 1 1    3   10   17 o  149.063   3.1890  291.493   12.414  293.742   17.066  288.965   18.092  149.330   4.3761  148.018   4.6802 1.312088 6.407418 
1 1 1    3   10   18 o   50.146   4.5743   33.467   5.9245   33.467   5.9245   0.0000   0.0000   50.146   4.5743  ?   ?  0.000000 4.574309 
1 1 1    3   10   19 o   14.475   5.3242   2.2350   2.6452   3.7642   3.3223  -0.4132   4.3721   17.503   6.0145   14.505   6.2770 2.997911 8.693377 
1 1 1    3   10   20 o   18.678   5.6219   4.7352   2.9667   5.7964   3.7419   2.9392   4.8679   20.649   6.3348   18.163   7.0932 2.486454 9.510159 
1 1 1    3   10   21 o   69.344   3.1848   63.510   5.7675   58.636   7.3964   71.072   9.2124   66.189   4.3023   72.650   4.8840 -6.460655 6.508697 
1 1 1    3   10   22 o   26.533   5.0377   9.8033   3.3631   9.5105   4.4066   10.212   5.2046   25.745   6.5410   26.544   7.2866 -0.7990284 9.791800 
1 1 1    3   10   23 o   45.075   3.6641   27.332   4.2758   32.057   5.7597   21.531   6.3820   48.443   4.6083   38.736   6.5417 9.706402 8.001884 
1 1 1    3   10   24 o   32.296   4.6293   14.504   3.7928   16.749   5.0304   11.547   5.7738   34.176   5.8463   27.503   7.7218 6.672749 9.685291 
1 1 1    3   10   26 o   29.753   5.4454   12.949   4.0751   15.142   5.8115   10.827   5.7159   31.002   7.2990   25.896   7.8055 5.105593 10.68650 
1 1 1    3   10   27 o   54.037   4.0380   40.592   5.6572   42.563   8.1825   38.787   7.8302   53.511   5.9564   51.033   5.9891 2.477913 8.446783 
1 1 1    3   11    0 o   71.030   2.6750   65.913   4.9620   59.856   6.6456   73.545   7.4593   67.564   3.7816   74.911   3.8257 -7.346680 5.379267 
1 1 1    3   11    1 o   93.172   3.9956  113.497   9.7223   0.0000   0.0000  113.497   9.7223  ?   ?    93.172   3.9956 0.000000 3.995649 
1 1 1    3   11    2 o  203.756   3.3145  542.617   17.637  543.743   24.870  541.477   25.015  203.873   4.6711  203.445   4.7082 0.4283447 6.632255 
1 1 1    3   11    3 o   17.032   5.4877   3.6866   2.7752   0.9433   3.7531   6.9961   4.1222   14.830   6.0763   22.847   6.5624 -8.016649 8.943554 
1 1 1    3   11    4 o  113.715   2.8267  169.001   8.3944  168.862   11.684  169.150   12.068  113.621   3.9377  113.712   4.0639 -0.9075165E-01 5.658719 
1 1 1    3   11    5 o  211.079   3.4390  582.674   18.957  594.817   27.214  571.227   26.422  213.099   4.8900  208.837   4.8447 4.262466 6.883580 
1 1 1    3   11    6 o  146.194   4.2084  279.833   16.067   0.0000   0.0000  279.833   16.067  ?   ?   146.194   4.2084 0.000000 4.208422 
1 1 1    3   11    7 o  163.743   3.0803  350.702   13.172  351.311   18.496  350.075   18.764  163.749   4.3251  163.452   4.3957 0.2972870 6.166795 
1 1 1    3   11    8 o  252.899   3.8282  837.729   25.284  845.050   35.868  830.499   35.645  253.609   5.4156  251.413   5.4290 2.196793 7.668341 
1 1 1    3   11    9 o   25.681   5.8293   9.0249   3.8201   9.1151   4.1865   8.5762   9.3377   25.790   6.2755   27.673   10.030 -1.882786 11.83115 
1 1 1    3   11   11 o  108.557   2.8802  154.247   8.1655  140.655   10.844  172.044   12.409  103.548   4.0102  114.502   4.1497 -10.95374 5.770727 
1 1 1    3   11   12 o   64.853   3.0509   55.079   5.1672   53.613   6.9098   56.937   7.7827   63.770   4.1721   65.665   4.5668 -1.894760 6.185643 
1 1 1    3   11   13 o  145.811   3.1068  278.515   11.830  285.292   16.562  271.454   16.905  147.356   4.3037  143.695   4.5048 3.660583 6.230162 
1 1 1    3   11   14 o  145.191   3.1271  276.230   11.857  283.487   16.518  268.516   17.031  146.855   4.3071  142.867   4.5646 3.988693 6.275887 
1 1 1    3   11   15 o   42.114   3.7524   23.471   4.0837   24.560   5.3756   21.986   6.2797   42.895   4.8859   40.286   6.1650 2.608879 7.866357 
1 1 1    3   11   16 o  129.295   3.0801  219.260   10.400  223.885   14.442  214.276   14.990  130.393   4.2411  127.496   4.5020 2.896545 6.185036 
1 1 1    3   11   17 o   73.793   3.1415   71.484   6.0541   72.214   8.1334   70.577   9.0659   73.892   4.2325   72.917   4.7875 0.9745102 6.390138 
1 1 1    3   11   18 o   80.221   3.1677   84.589   6.6362   87.339   8.9446   81.221   9.8978   81.198   4.2328   78.110   4.8765 3.087585 6.457326 
1 1 1    3   11   19 o   54.922   5.4615   40.780   7.7296   0.0000   0.0000   40.780   7.7296  ?   ?    54.922   5.4615 0.000000 5.461467 
1 1 1    3   11   20 o   49.255   3.6128   32.307   4.6147   34.112   5.9390   29.558   7.3309   50.332   4.5681   46.218   6.2326 4.113800 7.727367 
1 1 1    3   11   21 o   76.126   3.2231   76.756   6.4077   78.911   8.6630   74.153   9.5215   76.633   4.3466   73.965   4.9580 2.667572 6.593523 
1 1 1    3   11   22 o   57.475   3.4006   44.147   5.0816   46.105   6.8407   41.736   7.5905   58.231   4.5341   54.959   5.3567 3.272137 7.017995 
1 1 1    3   11   23 o   26.467   10.439   9.6662   10.633   0.0000   0.0000   9.6662   10.633  ?   ?    26.467   10.439 0.000000 10.43892 
1 1 1    3   11   24 o   16.672   6.4014   3.1419   3.9139   2.5975   4.6264   4.5126   7.3407   16.847   6.8042   20.782   8.5045 -3.934259 10.89146 
1 1 1    3   11   26 o   24.700   6.2261   9.4155   4.0149   10.209   5.4536   8.4761   5.9324   24.937   7.6472   22.879   8.0269 2.057474 11.08649 
1 1 1    3   12    0 o  152.958   2.9454  305.789   11.765  297.759   16.206  314.737   17.108  150.869   4.1132  155.103   4.2237 -4.234070 5.895573 
1 1 1    3   12    1 o  138.764   2.8870  251.675   10.462  259.492   14.920  244.113   14.675  140.835   4.0566  136.594   4.1138 4.241058 5.777471 
1 1 1    3   12    2 o   42.798   3.4088   24.105   3.7784   21.869   5.0724   26.892   5.6630   40.572   4.8856   45.049   4.8921 -4.477779 6.913945 
1 1 1    3   12    3 o  157.492   4.3102  324.750   17.728   0.0000   0.0000  324.750   17.728  ?   ?   157.492   4.3102 0.000000 4.310215 
1 1 1    3   12    4 o  113.682   2.8218  168.972   8.3775  181.189   12.111  157.762   11.601  117.648   3.9418  109.772   4.0466 7.876373 5.649183 
1 1 1    3   12    5 o  105.253   2.8925  144.882   7.9506  146.652   11.166  143.061   11.323  105.816   4.0408  104.504   4.1490 1.312233 5.791530 
1 1 1    3   12    6 o   75.055   2.8563   73.684   5.5985   77.280   7.8951   70.047   7.9401   76.703   3.9549   72.989   4.1830 3.713799 5.756615 
1 1 1    3   12    7 o   93.239   4.9892  114.510   12.104  111.621   17.212  117.337   17.026   91.609   7.2538   93.999   6.9857 -2.390625 10.07067 
1 1 1    3   12    9 o   94.464   2.8639  116.785   7.0651  115.054   9.6978  118.742   10.314   93.664   3.9647   95.133   4.1514 -1.469620 5.740421 
1 1 1    3   12   10 o  145.555   3.0630  277.436   11.643  271.031   15.940  284.761   17.047  143.676   4.2484  147.234   4.4334 -3.558441 6.140348 
1 1 1    3   12   11 o   95.225   2.9211  118.735   7.2644  128.824   10.203  108.365   10.345   99.075   3.9436   90.816   4.3618 8.258675 5.880215 
1 1 1    3   12   12 o   87.341   2.9657   99.913   6.7645  107.595   9.4259   91.755   9.7136   90.525   3.9871   83.420   4.4751 7.105400 5.993647 
1 1 1    3   12   13 o   59.601   3.2317   46.701   5.0114   56.571   7.0746   36.760   7.0997   65.481   4.1587   52.537   5.2448 12.94385 6.693459 
1 1 1    3   12   14 o   95.810   3.0150  120.318   7.5438  111.975   9.9847  131.414   11.515   92.273   4.1435   99.914   4.4132 -7.641136 6.053473 
1 1 1    3   12   15 f   63.832   3.3147   53.629   5.5065   57.685   7.4997   48.886   8.1110   66.019   4.3748   60.581   5.1765 5.437592 6.777474 
1 1 1    3   12   16 o   24.877   5.4660   8.5277   3.4541   6.7998   4.2895   11.715   5.8255   22.419   6.7628   28.961   7.6051 -6.541473 10.17703 
1 1 1    3   12   17 o  100.526   4.6491  133.901   12.205   0.0000   0.0000  133.901   12.205  ?   ?   100.526   4.6491 0.000000 4.649132 
1 1 1    3   12   18 o   96.104   3.1651  121.682   7.9437  125.403   10.733  117.175   11.812   97.225   4.2272   93.633   4.8474 3.592056 6.431720 
1 1 1    3   12   19 o   28.338   7.4925   11.553   5.6294   0.0000   0.0000   11.553   5.6294  ?   ?    28.338   7.4925 0.000000 7.492473 
1 1 1    3   12   20 o   76.950   3.1973   78.415   6.4252   81.120   8.6758   75.129   9.5621   77.723   4.2909   74.452   4.9461 3.270844 6.547958 
1 1 1    3   12   21 o   48.080   3.6773   31.060   4.5824   27.981   5.8819   35.813   7.3090   45.044   5.0894   50.748   5.6088 -5.704178 7.573675 
1 1 1    3   12   23 o   24.609   5.3593   8.7725   3.3468   8.4182   4.2333   9.3631   5.4654   23.681   6.5990   24.672   7.6704 -0.9908047 10.11835 
1 1 1    3   12   24 o   19.995   6.3504   5.9354   3.7266   8.3611   5.0354   2.9979   5.5411   23.183   7.3839   17.873   7.3601 5.309437 10.42562 
1 1 1    3   12   25 o   12.996   5.6743   0.1207   3.6388   3.5184   5.1634  -3.2317   5.1288   17.718   7.1768   13.028   6.0872 4.689523 9.410674 
1 1 1    3   13    0 o  260.469   3.8425  887.992   26.138  880.722   36.554  895.597   37.389  259.100   5.4023  261.261   5.4799 -2.161285 7.695044 
1 1 1    3   13    1 f  165.208   3.0580  356.965   13.194  355.276   18.389  358.757   18.941  164.689   4.2755  165.481   4.3828 -0.7915497 6.122864 
1 1 1    3   13    2 o  167.029   3.0976  364.950   13.512  354.053   18.569  377.211   19.698  164.376   4.3257  169.650   4.4460 -5.273895 6.203095 
1 1 1    3   13    3 o  152.943   2.9956  306.003   11.965  308.994   16.826  302.943   17.018  153.553   4.1959  152.030   4.2862 1.522888 5.998143 
1 1 1    3   13    4 f   55.004   2.9980   39.702   4.2901   42.733   6.0010   36.534   6.1355   56.958   4.0610   52.584   4.5116 4.374382 6.070103 
1 1 1    3   13    7 o  114.534   2.9408  171.703   8.7961  178.458   12.506  165.090   12.374  116.632   4.1060  112.163   4.2243 4.468796 5.891063 
1 1 1    3   13    8 o  129.967   2.9998  221.163   10.182  221.679   14.216  220.620   14.589  129.950   4.1889  129.619   4.3099 0.3307495 6.010167 
1 1 1    3   13    9 o   43.940   3.5293   25.473   4.0157   30.006   5.6390   20.809   5.7201   47.558   4.5976   39.313   5.7407 8.245018 7.354878 
1 1 1    3   13   10 o  143.486   3.1141  269.725   11.669  278.798   16.505  260.657   16.500  145.652   4.3392  140.803   4.4873 4.849701 6.242167 
1 1 1    3   13   11 o  189.527   3.3935  471.005   16.796  475.026   23.541  466.836   23.972  189.955   4.7454  188.268   4.8756 1.687210 6.803723 
1 1 1    3   13   12 o  116.001   4.4075  177.044   13.352   0.0000   0.0000  177.044   13.352  ?   ?   116.001   4.4075 0.000000 4.407541 
1 1 1    3   13   13 o  155.845   3.2273  318.612   13.135  333.854   18.647  303.603   18.505  159.187   4.4855  151.748   4.6694 7.439774 6.474863 
1 1 1    3   13   14 o   62.484   3.3042   51.404   5.3725   45.214   6.9803   60.400   8.4151   58.352   4.6183   67.452   4.8087 -9.099663 6.667266 
1 1 1    3   13   15 o   60.128   3.4707   47.701   5.4267   40.777   7.0702   57.631   8.4661   55.270   4.9508   65.776   4.9652 -10.50608 7.011667 
1 1 1    3   13   16 o   38.350   4.1374   19.657   4.0780   18.556   5.3657   21.164   6.2749   36.850   5.7646   39.240   6.3394 -2.390072 8.568457 
1 1 1    3   13   17 o   30.966   4.9366   13.102   3.8582   15.948   5.0990   9.2897   5.9010   33.932   5.9724   25.810   7.9613 8.121986 9.952465 
1 1 1    3   13   18 o   35.032   4.1227   16.556   3.6995   18.156   5.0225   14.658   5.4700   36.294   5.4686   32.121   6.7359 4.173096 8.676341 
1 1 1    3   13   19 o   43.123   5.2226   25.544   5.7615   25.544   5.7615   0.0000   0.0000   43.123   5.2226  ?   ?  0.000000 5.222563 
1 1 1    3   13   21 o   21.120   5.6766   6.4497   3.1983   7.0327   4.1707   5.6175   4.9832   21.949   6.6792   20.456   7.3384 1.492668 9.922861 
1 1 1    3   13   22 o   34.486   4.6277   16.638   4.0626   14.754   5.1891   19.621   6.5299   31.452   6.5311   35.946   7.2070 -4.493078 9.726049 
1 1 1    3   13   23 o   9.6769   4.5970  -3.4134   3.1517  -4.2874   3.9593  -1.9017   5.2071   10.749   5.1194   14.037   6.4041 -3.287505 8.198813 
1 1 1    3   13   24 o   22.899   6.0757   8.0615   3.6934   8.2250   5.0775   7.8778   5.3823   22.638   7.4317   22.212   7.6540 0.4264355 10.66838 
1 1 1    3   13   25 o   50.989   3.9907   36.321   5.2717   45.591   7.6281   27.847   7.2936   55.824   5.2958   42.060   6.8779 13.76379 8.680495 
1 1 1    3   14    0 o  270.493   3.9778  958.799   28.099  955.702   39.577  961.947   39.902  269.577   5.6217  270.447   5.6495 -0.8697815 7.970018 
1 1 1    3   14    1 o   84.542   2.7906   93.499   6.1611   93.485   8.5381   93.514   8.8993   84.463   3.8708   84.464   4.0345 -0.1907349E-03 5.591097 
1 1 1    3   14    2 o  151.608   3.0128  300.811   11.929  294.136   16.527  308.070   17.234  149.753   4.2260  153.245   4.3064 -3.492783 6.033570 
1 1 1    3   14    5 o  196.404   3.3659  505.342   17.264  488.034   23.521  525.558   25.420  192.720   4.6733  199.938   4.8684 -7.218292 6.748436 
1 1 1    3   14    6 o  141.488   4.3389  262.925   16.032   0.0000   0.0000  262.925   16.032  ?   ?   141.488   4.3389 0.000000 4.338883 
1 1 1    3   14    7 o   46.750   3.4015   28.795   4.1243   28.920   5.6038   28.649   6.0922   46.669   4.6601   46.369   5.1162 0.3005219 6.920432 
1 1 1    3   14    8 o   75.588   3.0020   74.837   5.9260   72.830   8.0749   77.180   8.7239   74.345   4.1759   76.505   4.3847 -2.160126 6.055061 
1 1 1    3   14    9 o  114.184   2.9889  170.796   8.9128  169.777   12.174  171.973   13.084  113.681   4.1007  114.365   4.3808 -0.6840591 6.000648 
1 1 1    3   14   10 o   33.846   4.2956   15.301   3.7115   14.360   4.8505   16.630   5.7648   32.452   5.9423   34.851   6.5750 -2.399384 8.862391 
1 1 1    3   14   11 o  158.759   3.2220  330.563   13.359  330.607   18.539  330.515   19.265  158.444   4.4805  158.368   4.6581 0.7638550E-01 6.463224 
1 1 1    3   14   12 o   82.312   3.1059   88.883   6.6765  101.922   9.3708   75.439   9.5148   87.996   4.0778   75.429   4.8560 12.56687 6.341082 
1 1 1    3   14   13 o   28.510   4.8221   11.032   3.4623   9.2170   4.3878   14.027   5.6360   25.782   6.5144   31.770   6.9834 -5.987724 9.550133 
1 1 1    3   14   14 o   47.672   3.7293   30.117   4.6059   24.996   5.9507   37.769   7.2741   43.032   5.4151   53.053   5.3219 -10.02105 7.592535 
1 1 1    3   14   15 o   44.718   3.8429   26.601   4.4442   23.687   5.6700   31.243   7.1563   41.820   5.3115   47.956   5.8344 -6.136139 7.890068 
1 1 1    3   14   16 o   67.132   3.3261   59.510   5.8311   61.853   7.8200   56.576   8.7513   68.014   4.4268   64.738   5.2206 3.275528 6.844796 
1 1 1    3   14   17 o   37.473   4.0939   18.926   3.9412   20.112   5.0624   17.101   6.2795   38.294   5.1964   34.536   7.1959 3.757633 8.876019 
1 1 1    3   14   19 o   36.327   5.6115   18.576   5.1521   18.576   5.1521   0.0000   0.0000   36.327   5.6115  ?   ?  0.000000 5.611524 
1 1 1    3   14   20 o   50.230   3.7015   34.129   4.8213   39.507   6.4969   27.537   7.1929   53.516   4.6961   43.538   6.5274 9.978001 8.041153 
1 1 1    3   14   21 o   19.235   5.6008   5.3771   2.9843   4.3052   3.9321   6.8335   4.5833   18.040   6.5130   21.490   7.0611 -3.450256 9.606194 
1 1 1    3   14   22 o   19.414   6.2631   5.5565   3.6140   10.078   4.8645  -0.0133   5.3992   25.377   7.0747   15.447   6.8221 9.930326 9.828150 
1 1 1    3   14   23 f   29.227   5.6816   12.804   4.1804   9.9637   5.5148   16.641   6.4094   24.554   7.7167   31.725   7.7926 -7.170443 10.96686 
1 1 1    3   14   24 o   14.032   5.8187   1.5524   3.4968  -0.8307   4.6763   4.5748   5.2664   13.673   6.1706   18.541   7.3358 -4.868217 9.585955 
1 1 1    3   15    0 o   66.009   2.9488   57.031   5.0832   64.938   7.3034   49.602   7.0794   70.254   3.9972   61.307   4.4521 8.946960 5.983177 
1 1 1    3   15    2 o  194.977   3.3793  498.076   17.207  499.941   24.122  496.143   24.553  195.026   4.7361  194.256   4.8400 0.7706604 6.771686 
1 1 1    3   15    3 o   56.647   3.1651   42.161   4.6636   40.957   6.2915   43.628   6.9479   55.673   4.3621   57.422   4.6738 -1.748329 6.393128 
1 1 1    3   15    4 o   71.377   2.9811   66.716   5.5569   66.114   7.5751   67.417   8.1765   70.846   4.1120   71.498   4.4004 -0.6525955 6.022655 
1 1 1    3   15    5 o   66.059   3.0093   57.156   5.1915   50.147   6.8848   66.394   7.9039   61.631   4.3047   70.960   4.2852 -9.329426 6.073996 
1 1 1    3   15    6 o   37.391   3.8680   18.545   3.7224   17.157   4.9578   20.338   5.6355   35.656   5.5013   38.841   5.7278 -3.184826 7.941752 
1 1 1    3   15    7 o   57.255   3.2646   43.110   4.8610   42.481   6.6093   43.853   7.1745   56.651   4.5045   57.508   4.8216 -0.8573380 6.598404 
1 1 1    3   15    8 o   29.211   4.5893   11.498   3.3855   8.8375   4.4093   15.320   5.2844   25.336   6.5986   33.475   6.2753 -8.138683 9.106091 
1 1 1    3   15    9 o   47.158   3.5119   29.349   4.2941   29.418   5.8103   29.264   6.3743   46.999   4.8012   46.773   5.3128 0.2267456 7.160809 
1 1 1    3   15   10 o  124.945   3.1073  204.774   10.139  216.185   14.401  193.558   14.277  128.112   4.3044  121.170   4.5119 6.941521 6.235768 
1 1 1    3   15   11 o  145.113   3.1982  276.449   12.120  272.376   16.606  281.093   17.731  143.689   4.4253  145.891   4.6537 -2.202118 6.421880 
1 1 1    3   15   12 o  100.577   3.1162  132.862   8.1849  137.959   11.293  127.221   11.880  102.238   4.2295   98.073   4.6385 4.165497 6.277295 
1 1 1    3   15   13 o   77.493   3.2587   79.003   6.5948   75.613   8.7837   83.382   9.9839   75.436   4.4787   79.112   4.8558 -3.676262 6.605938 
1 1 1    3   15   14 o   36.621   4.3163   18.032   4.0487   14.477   5.0436   24.474   6.7892   32.255   6.2130   42.126   6.3702 -9.871078 8.898368 
1 1 1    3   15   15 o   55.815   3.3918   41.348   4.9205   36.145   6.2255   50.009   8.0320   51.795   4.6521   60.809   5.1051 -9.013454 6.906770 
1 1 1    3   15   17 o   75.355   3.3008   75.438   6.4957   76.190   8.6085   74.442   9.8986   75.112   4.4079   73.788   5.1695 1.323792 6.793611 
1 1 1    3   15   18 o   22.573   7.4155   7.3129   5.0550   0.0000   0.0000   7.3129   5.0550  ?   ?    22.573   7.4155 0.000000 7.415523 
1 1 1    3   15   19 o   63.676   3.5338   54.663   5.8534   58.597   7.8599   49.764   8.7708   65.202   4.6464   59.252   5.7402 5.950073 7.384993 
1 1 1    3   15   20 o   75.668   3.4822   77.287   6.8811   77.246   9.7310   77.329   9.7317   74.187   5.0528   74.230   5.0502 -0.4268646E-01 7.143863 
1 1 1    3   15   21 o   12.173   5.3974  -0.5206   3.4121  -0.8100   4.7605  -0.2148   4.8931   14.046   6.2916   14.631   6.4765 -0.5854225 9.029373 
1 1 1    3   15   22 o   16.360   6.0780   3.5468   3.4633   1.9458   4.3998   6.1546   5.6153   15.530   6.4907   20.338   7.7010 -4.807523 10.07145 
1 1 1    3   15   23 o   25.092   6.2673   9.9090   4.0947   21.362   6.0670   0.3275   5.5492   36.960   6.5242   15.431   6.8605 21.52918 9.467345 
1 1 1    3   16    0 o   52.887   3.1881   36.775   4.3827   33.952   5.8865   40.287   6.5649   50.630   4.4989   55.169   4.5984 -4.539577 6.433184 
1 1 1    3   16    1 o   53.317   3.2229   37.382   4.4664   34.002   6.1384   41.184   6.5109   50.631   4.6958   55.794   4.5069 -5.162785 6.508671 
1 1 1    3   16    2 o   38.490   3.7118   19.614   3.6847   18.174   5.0559   21.245   5.3814   36.738   5.4337   39.803   5.3095 -3.065647 7.597065 
1 1 1    3   16    3 o  109.549   2.9896  157.203   8.5529  156.987   11.898  157.434   12.304  109.311   4.1679  109.445   4.3047 -0.1331100 5.991778 
1 1 1    3   16    4 o  112.663   2.9842  166.282   8.7803  169.065   12.291  163.382   12.547  113.430   4.1492  111.480   4.3098 1.950516 5.982513 
1 1 1    3   16    5 o   79.356   3.0975   82.530   6.4191   85.940   8.9370   78.896   9.2260   80.738   4.2536   77.286   4.5917 3.451515 6.259088 
1 1 1    3   16    6 o   18.224   5.7098   4.3533   3.0220   8.7969   4.1406  -0.7115   4.4205   25.265   6.2976   14.425   6.2771 10.84027 8.891690 
1 1 1    3   16    7 o   33.250   4.4017   14.805   3.7282   12.807   5.1033   17.091   5.4595   30.463   6.6052   35.408   6.1258 -4.945007 9.008572 
1 1 1    3   16    8 o   68.502   3.1705   61.568   5.6718   64.031   7.8528   58.882   8.2006   69.581   4.3433   66.630   4.7438 2.950043 6.431779 
1 1 1    3   16    9 o  104.551   3.0996  143.458   8.4632  146.708   11.852  140.077   12.089  105.481   4.3027  103.024   4.4930 2.456459 6.220952 
1 1 1    3   16   10 f   14.898   5.7934   1.8778   3.2367   2.0646   4.4153   1.6607   4.7586   16.828   6.6983   16.919   6.8767 -0.9022141E-01 9.599783 
1 1 1    3   16   11 o   41.288   4.0122   22.708   4.2716   19.658   5.7323   26.517   6.4054   37.913   5.9884   44.245   5.6744 -6.332001 8.249840 
1 1 1    3   16   12 o   18.647   6.0639   4.5490   3.3834   3.1628   4.4134   6.5249   5.2692   17.889   6.8143   22.436   7.5760 -4.546930 10.18977 
1 1 1    3   16   13 o   48.928   3.6467   31.852   4.6261   29.269   6.0506   35.487   7.1774   46.485   5.0662   51.093   5.4637 -4.608704 7.451098 
1 1 1    3   16   15 o   89.467   3.2410  106.120   7.5723  110.464   10.338  101.092   11.123   90.724   4.3634   86.327   4.9543 4.396400 6.601862 
1 1 1    3   16   16 o   46.158   3.8260   28.705   4.5703   22.805   5.8499   37.948   7.3220   40.336   5.7132   52.347   5.4353 -12.01136 7.885582 
1 1 1    3   16   17 o   32.647   4.8182   14.866   3.9845   24.276   5.4540   4.0937   5.8351   41.715   5.1135   19.583   7.7300 22.13226 9.268287 
1 1 1    3   16   18 o   20.936   6.1036   6.4302   3.5422   8.8707   4.5520   2.6837   5.6399   24.252   6.8730   17.989   7.4188 6.262238 10.11319 
1 1 1    3   16   19 o   36.945   4.7130   19.214   4.4437   16.032   5.8702   23.484   6.8006   32.241   7.1584   39.444   6.8505 -7.203140 9.908140 
1 1 1    3   16   20 o   16.902   7.2525   1.7293   5.7407   0.0000   0.0000   1.7293   5.7407  ?   ?    16.902   7.2525 0.000000 7.252517 
1 1 1    3   16   21 o   24.529   7.8341   10.156   5.6652   0.0000   0.0000   10.156   5.6652  ?   ?    24.529   7.8341 0.000000 7.834072 
1 1 1    3   16   22 o   14.205   5.9347   1.5607   3.6764   6.1708   5.1370  -3.2798   5.2638   19.950   7.4044   13.014   6.1080 6.936684 9.598516 
1 1 1    3   17    0 o   39.879   3.6013   21.033   3.7101   18.105   4.9909   24.651   5.5468   36.665   5.3716   42.962   5.0395 -6.297165 7.365520 
1 1 1    3   17    1 o   69.798   3.0824   63.843   5.6186   60.116   7.6201   68.285   8.3173   67.473   4.3477   71.910   4.4508 -4.437408 6.221894 
1 1 1    3   17    2 o  158.372   3.1926  328.813   13.204  325.204   18.297  332.735   19.075  157.204   4.4567  158.975   4.5945 -1.771286 6.400916 
1 1 1    3   17    3 o   71.457   3.1318   66.939   5.8443   64.763   7.8740   69.608   8.7210   70.029   4.3267   72.554   4.6268 -2.525017 6.334670 
1 1 1    3   17    4 o  198.209   3.4988  515.708   18.111  528.816   25.807  502.987   25.422  200.191   4.9362  195.220   4.9865 4.970947 7.016525 
1 1 1    3   17    5 f   51.778   3.4651   35.357   4.6584   35.245   6.3397   35.489   6.8680   51.469   4.7709   51.565   5.1697 -0.9648895E-01 7.034693 
1 1 1    3   17    6 o   64.256   3.2593   54.341   5.4515   57.428   7.5981   51.065   7.8261   65.843   4.4447   61.979   4.8745 3.864662 6.596674 
1 1 1    3   17    7 o  111.970   3.1468  164.595   9.2016  166.024   12.722  163.026   13.325  112.182   4.3426  111.097   4.5926 1.084694 6.320584 
1 1 1    3   17    8 o   53.286   3.5739   37.528   4.9446   37.167   6.7049   37.957   7.3210   52.745   4.9246   53.204   5.3411 -0.4583778 7.264925 
1 1 1    3   17    9 o  112.463   3.1775  166.298   9.3324  171.274   13.166  161.272   13.231  113.764   4.4314  110.338   4.5915 3.425865 6.381177 
1 1 1    3   17   10 o  114.619   3.2102  172.966   9.6092  191.691   13.822  155.450   13.368  120.230   4.4022  108.140   4.7336 12.08968 6.464214 
1 1 1    3   17   11 f   99.425   3.1553  130.342   8.1928  125.912   11.227  135.389   11.982   97.268   4.4198  100.804   4.5517 -3.536209 6.344491 
1 1 1    3   17   13 o   50.698   3.7770   34.407   4.9647   30.079   6.3279   41.337   8.0074   46.838   5.2644   54.791   5.6785 -7.953197 7.743379 
1 1 1    3   17   14 o   71.990   3.2790   68.856   6.1646   67.902   8.2364   70.070   9.2953   70.840   4.4751   71.659   4.9984 -0.8188400 6.709010 
1 1 1    3   17   15 o   48.265   3.8119   31.455   4.7656   26.907   6.1186   38.467   7.5984   43.864   5.4595   52.435   5.6374 -8.571369 7.847759 
1 1 1    3   17   16 o   41.284   4.1399   23.339   4.4032   24.520   5.9081   21.864   6.6041   41.570   5.5834   38.493   6.8193 3.077045 8.813457 
1 1 1    3   17   17 f   35.367   4.7067   17.559   4.2392   22.125   5.5117   10.946   6.6331   39.276   5.5264   26.197   8.4886 13.07902 10.12904 
1 1 1    3   17   18 o   40.109   4.5790   22.603   4.7103   26.968   6.3781   17.367   6.9862   42.959   5.8361   32.640   8.2049 10.31934 10.06884 
1 1 1    3   17   19 o   20.693   6.8264   6.6151   4.2821   3.6327   5.5969   10.825   6.6497   18.144   7.4256   25.201   8.5108 -7.057125 11.29485 
1 1 1    3   17   20 o   36.305   7.2377   21.380   6.6214   21.380   6.6214   0.0000   0.0000   36.305   7.2377  ?   ?  0.000000 7.237727 
1 1 1    3   18    0 o   61.793   3.8005   50.363   6.1032   57.564   10.360   46.535   7.5530   65.586   6.1194   59.182   4.9318 6.403477 7.859323 
1 1 1    3   18    1 o   25.121   5.3395   8.6576   3.3950   2.0213   4.5474   17.014   5.1029   17.017   6.7901   35.404   5.7137 -18.38686 8.874187 
1 1 1    3   18    2 o   19.031   5.8240   4.8219   3.1650   6.5773   4.3739   2.8923   4.5857   22.191   6.8557   17.943   6.9186 4.248270 9.740011 
1 1 1    3   18    3 f   61.084   3.2854   49.134   5.2216   45.934   7.0054   53.135   7.8326   58.815   4.5975   63.242   4.7777 -4.427223 6.630498 
1 1 1    3   18    4 o   40.053   4.0452   21.344   4.1732   22.768   5.7874   19.802   6.0233   41.062   5.5383   38.064   6.2783 2.998486 8.371929 
1 1 1    3   18    5 o   10.581   4.8188  -1.8156   2.9315  -1.4965   3.9809  -2.1935   4.3328   12.985   5.7894   13.142   5.9347 -0.1575165 8.290838 
1 1 1    3   18    6 o  103.854   3.1337  141.740   8.4993  144.456   11.828  138.841   12.221  104.541   4.3324  102.420   4.5692 2.121750 6.296618 
1 1 1    3   18    7 o   56.617   3.5185   42.391   5.1766   42.122   7.0666   42.703   7.6046   56.115   4.8704   56.404   5.2219 -0.2897491 7.140652 
1 1 1    3   18    8 o   44.131   3.8905   25.946   4.4379   19.016   6.0669   33.922   6.5087   37.016   6.5138   50.202   5.0323 -13.18564 8.231254 
1 1 1    3   18    9 o   79.010   3.2644   82.388   6.7358   85.779   9.3175   78.676   9.7488   80.132   4.4703   76.557   4.9019 3.575012 6.634108 
1 1 1    3   18   11 o   34.057   4.5583   15.829   3.9525   16.293   5.0864   15.122   6.2796   34.081   5.9302   32.190   7.5930 1.891026 9.634337 
1 1 1    3   18   12 o   42.319   4.0323   24.184   4.4025   27.119   6.1566   21.114   6.2981   44.265   5.4403   38.525   6.4907 5.740314 8.469100 
1 1 1    3   18   13 f   77.812   3.3126   80.662   6.7314   81.115   9.0808   80.110   10.029   77.255   4.5207   76.401   5.0550 0.8536987 6.781537 
1 1 1    3   18   14 f   38.147   4.4220   20.050   4.3235   15.084   5.7606   26.456   6.5426   31.735   7.1253   43.026   5.9847 -11.29084 9.305207 
1 1 1    3   18   15 o   34.005   4.7167   16.209   4.0759   15.527   5.3221   17.176   6.3385   32.312   6.5316   33.453   7.4469 -1.140682 9.905446 
1 1 1    3   18   16 o   38.058   4.3153   20.164   4.2131   15.324   5.1799   29.626   7.2421   31.938   6.4329   44.725   6.3813 -12.78726 9.061109 
1 1 1    3   18   17 o   37.828   4.8178   20.398   4.6513   25.260   6.5904   15.573   6.5656   40.959   6.3681   30.713   8.0778 10.24657 10.28609 
1 1 1    3   18   19 o   24.333   6.8387   9.6734   4.5263   14.686   6.4710   4.8711   6.3336   28.859   8.2003   19.207   7.8844 9.651663 11.37575 
1 1 1    3   19    0 o   77.361   3.5874   78.708   7.2476   67.914   11.806   85.235   9.1810   71.032   6.4345   80.245   4.3978 -9.213051 7.793782 
1 1 1    3   19    1 f   74.029   3.6842   72.127   7.1226   59.814   11.368   80.083   9.1385   66.528   6.6318   77.724   4.5218 -11.19627 8.026635 
1 1 1    3   19    2 o   28.371   6.6802   11.221   4.8676  -0.1743   12.044   13.445   5.3216   24.018   10.406   31.079   6.7499 -7.060778 12.40347 
1 1 1    3   19    3 o   60.693   3.2993   48.593   5.2098   44.653   6.9400   53.680   7.8858   57.884   4.6297   63.455   4.7940 -5.571117 6.664628 
1 1 1    3   19    4 o   12.512   5.2960   0.1951   2.9885  -0.9125   3.9610   1.6589   4.5535   13.364   5.8751   16.572   6.7303 -3.208259 8.933872 
1 1 1    3   19    5 o   39.387   3.9342   20.709   3.9926   24.447   5.6375   16.948   5.6553   42.511   5.1855   34.938   6.4352 7.572548 8.264410 
1 1 1    3   19    6 o   26.129   5.4657   9.4853   3.6098   13.272   5.2216   6.0186   4.9959   30.692   6.7024   21.603   7.3765 9.088528 9.966652 
1 1 1    3   19    7 o   65.742   3.4283   57.313   5.8655   60.713   8.1106   53.585   8.4927   67.246   4.6470   62.931   5.2146 4.315037 6.984712 
1 1 1    3   19    9 o   31.956   4.8035   14.044   3.8846   13.560   5.0878   14.721   6.0153   30.791   6.5297   31.794   7.3857 -1.003241 9.858297 
1 1 1    3   19   10 o   42.279   3.9964   24.134   4.3602   22.733   5.8682   25.860   6.5148   40.340   5.7315   42.954   5.9690 -2.614010 8.275249 
1 1 1    3   19   11 o   16.805   5.8220   3.6430   3.1162   2.4928   4.2440   4.9886   4.5903   16.585   6.5779   19.664   7.0443 -3.078547 9.637978 
1 1 1    3   19   12 o   36.008   4.4165   17.879   4.0661   19.078   5.4713   16.401   6.0767   36.472   5.9495   33.082   7.2352 3.390404 9.367224 
1 1 1    3   19   13 o   31.691   4.9325   14.179   3.9494   14.633   5.2278   13.574   6.0279   31.344   6.5954   29.552   7.7244 1.792652 10.15702 
1 1 1    3   19   14 o   55.731   3.7675   42.390   5.4510   42.772   7.2838   41.903   8.2184   54.990   5.1313   53.727   5.9577 1.263233 7.862819 
1 1 1    3   19   15 o   46.684   4.1868   30.273   5.0501   41.116   7.2598   20.106   7.0296   53.574   5.2566   35.425   7.8087 18.14867 9.413204 
1 1 1    3   19   16 o   18.914   6.6024   5.3020   4.0112   14.707   5.8378  -3.1097   5.5209   30.009   7.4766   13.594   6.3396 16.41429 9.802549 
1 1 1    3   19   17 o   21.271   6.8257   7.2803   4.2968   23.452   6.4736  -5.4551   5.7448   38.552   6.6713   12.688   6.0764 25.86459 9.023831 
1 1 1    3   19   18 o   33.936   5.6873   17.555   4.8620   21.505   7.0943   14.058   6.6765   35.407   7.8758   27.761   8.4513 7.645920 11.55219 
1 1 1    3   20    0 o   58.965   4.1439   46.213   6.3406   31.305   10.706   54.266   7.8689   46.832   9.0817   63.747   4.7611 -16.91473 10.25401 
1 1 1    3   20    1 o   30.145   6.1734   12.649   4.6964   12.054   9.1915   12.859   5.4634   29.721   10.006   30.200   7.0547 -0.4790573 12.24307 
1 1 1    3   20    2 o   50.317   4.3355   33.850   5.6414   22.599   9.6989   39.603   6.9352   39.306   9.5441   54.270   4.9477 -14.96470 10.75036 
1 1 1    3   20    3 o   13.053   5.7137  -0.6566   3.7106  -2.1100   8.5976  -0.3240   4.1135   19.133   8.5209   14.044   6.0831 5.088558 10.46952 
1 1 1    3   20    4 o   32.034   6.2047   14.397   5.0033   25.164   13.254   12.608   5.4030   40.185   11.833   29.697   7.0686 10.48767 13.78346 
1 1 1    3   20    7 o   25.145   5.6100   8.9613   3.5903   7.8184   4.6052   10.733   5.7330   23.374   6.9974   27.044   7.7302 -3.669853 10.42689 
1 1 1    3   20    8 o   48.242   3.7431   31.287   4.6788   23.283   6.1133   42.605   7.2695   40.678   5.9290   55.723   5.0503 -15.04520 7.788358 
1 1 1    3   20    9 o   78.126   3.3169   81.388   6.7674   78.904   9.2513   84.246   9.9252   76.020   4.6827   78.421   4.8704 -2.401085 6.756368 
1 1 1    3   20   10 o   29.481   4.9244   12.233   3.6576   8.3407   4.5870   19.028   6.0610   23.680   6.9576   35.974   6.6979 -12.29386 9.657643 
1 1 1    3   20   11 o   40.631   4.2939   22.779   4.4872   22.506   5.9659   23.136   6.8093   39.438   5.9801   39.414   6.8650 0.2414322E-01 9.104348 
1 1 1    3   20   12 o   45.698   3.9433   28.673   4.6599   35.281   6.5270   21.803   6.6551   49.957   5.0733   37.899   6.9813 12.05811 8.629995 
1 1 1    3   20   13 o   49.069   3.9071   33.154   4.9653   33.676   6.6982   32.518   7.3977   48.361   5.3956   46.845   6.1992 1.516109 8.218412 
1 1 1    3   20   14 f   15.447   6.1437   2.5399   3.7118   9.0765   5.2413  -4.0366   5.2572   23.647   7.5335   12.815   6.0426 10.83151 9.657468 
1 1 1    3   20   15 o   53.371   5.9004   42.934   8.0864   42.934   8.0864   0.0000   0.0000   53.371   5.9004  ?   ?  0.000000 5.900413 
1 1 1    3   20   16 o   16.823   6.5544   3.7403   4.1488   5.2692   5.7705   2.1044   5.9692   19.156   7.6472   16.839   7.3107 2.317499 10.57951 
1 1 1    3   21    0 o   78.812   3.7840   82.478   7.7882   66.392   12.529   92.607   9.9423   69.011   7.0510   83.064   4.6013 -14.05215 8.419525 
1 1 1    3   21    1 o   32.154   5.7322   14.426   4.6368   22.838   9.7471   11.965   5.2715   38.905   9.6421   28.840   7.0569 10.06530 11.94867 
1 1 1    3   21    2 o   56.714   4.3042   43.266   6.3274   38.277   10.946   45.770   7.7544   51.251   8.4741   57.971   5.1765 -6.719906 9.930101 
1 1 1    3   21    4 o   12.225   5.5607  -2.0272   3.8883  -6.0797   10.896  -1.4358   4.1624   19.419   9.0051   13.131   5.8824 6.288084 10.75617 
1 1 1    3   21    5 o   12.151   5.4926  -1.6549   3.7221  -7.2337   8.3217  -0.2596   4.1616   16.119   7.6010   13.986   6.0882 2.133112 9.738659 
1 1 1    3   21    6 o   53.765   4.4069   39.350   6.1332   39.168   10.825   39.436   7.4432   51.071   8.4089   53.275   5.4256 -2.204025 10.00733 
1 1 1    3   21    7 o   61.264   4.5673   51.419   7.2549   37.141   14.464   56.218   8.3861   45.990   11.938   63.725   5.0814 -17.73462 12.97473 
1 1 1    3   21    8 o   30.865   4.8579   13.399   3.7863   11.650   4.9042   15.979   5.9575   27.870   6.7986   32.520   7.2045 -4.649914 9.905804 
1 1 1    3   21    9 o   39.683   4.4192   21.855   4.5020   22.735   6.1926   20.870   6.5565   39.403   6.2247   37.203   7.0054 2.200237 9.371333 
1 1 1    3   21   10 o   31.497   4.9220   14.144   3.9161   14.402   5.2749   13.827   5.8454   30.720   6.7586   29.586   7.5426 1.133833 10.12770 
1 1 1    3   21   11 o   28.362   5.2935   11.739   3.7766   5.3687   4.8646   21.403   5.9915   19.561   7.2162   37.793   6.2917 -18.23172 9.573882 
1 1 1    3   21   12 o   15.398   6.1513   2.4769   3.7363   0.0995   5.0404   5.3767   5.5667   14.893   6.5840   19.680   7.6131 -4.786400 10.06519 
1 1 1    3   21   13 o   18.025   6.4338   4.7821   3.8258   9.2949   5.7296   1.1514   5.1393   23.403   7.9001   15.562   6.7699 7.841763 10.40399 
1 1 1    3   21   14 o   38.896   4.9564   22.238   4.9202   29.486   7.1864   15.842   6.7505   43.151   6.5858   29.643   8.3589 13.50812 10.64158 
1 1 1    3   21   15 o   36.940   5.2792   20.498   4.9480   25.620   7.2404   16.010   6.7777   39.137   7.3541   29.528   8.3930 9.608572 11.15906 
1 1 1    3   22    0 o   33.214   12.837   16.881   15.815   16.881   15.815   0.0000   0.0000   33.214   12.837  ?   ?  0.000000 12.83686 
1 1 1    3   22    2 o   26.100   6.3631   9.9045   4.2979   15.841   8.3610   7.7726   5.0106   31.794   9.4082   23.200   7.3632 8.594172 11.94700 
1 1 1    3   22    3 o   46.387   4.7814   29.636   5.7092   26.608   9.6278   31.278   7.0904   41.234   9.1772   47.054   5.8998 -5.820415 10.91000 
1 1 1    3   22    4 o   46.471   4.7827   29.875   5.7213   12.903   9.0551   41.152   7.3814   28.530   9.9222   54.297   5.2720 -25.76661 11.23586 
1 1 1    3   22    5 o   15.139   6.4033   1.0014   4.3639 -15.2518   7.3887   9.7085   5.4080   12.269   6.0842   25.219   7.5903 -12.95031 9.727819 
1 1 1    3   22    6 o   16.157   6.3982   2.5988   4.0095   3.6134   7.0896   2.1216   4.8617   19.907   8.2726   16.649   6.8789 3.258327 10.75899 
1 1 1    3   22    7 o   19.898   6.4677   5.7979   3.8492   7.3372   6.5691   4.9930   4.7501   22.457   8.3654   19.276   7.1268 3.180737 10.98962 
1 1 1    3   22    8 o   11.073   5.1416  -2.4448   3.5693  -6.7978   6.1303  -0.2122   4.3902   12.979   6.2320   13.973   6.1626 -0.9945869 8.764387 
1 1 1    3   22    9 o   18.978   6.6523   5.2269   4.0741   8.2471   6.3661   3.1320   5.3020   22.844   8.2811   17.607   7.2191 5.236675 10.98597 
1 1 1    3   22   10 o   17.170   6.4821   3.9213   3.9710   0.9924   6.0799   6.1002   5.2439   16.542   7.2755   20.168   7.4819 -3.626041 10.43609 
1 1 1    3   22   11 o   25.677   8.4543   11.785   6.5691   11.785   6.5691   0.0000   0.0000   25.677   8.4543  ?   ?  0.000000 8.454330 
1 1 1    3   22   12 o   16.479   6.9407   2.6601   5.0922 -14.4952   9.2775   10.057   6.0918   13.744   6.8160   23.736   8.1449 -9.991545 10.62063 
1 1 1    3   22   13 o   18.610   7.1518   5.2534   4.8880   1.7096   11.183   6.0903   5.4346   19.522   9.0767   19.588   7.5378 -0.6601334E-01 11.79848 
1 1 1    3   23    0 o   13.637   5.8479   0.3352   3.7282  -8.9749   7.5986   3.2870   4.2785   14.354   6.9041   17.287   6.6781 -2.933563 9.605364 
1 1 1    3   23    1 o   19.903   6.7489   5.5885   4.1816  -1.3627   7.2895   8.9980   5.1052   17.149   7.7249   24.359   7.3845 -7.210117 10.68670 
1 1 1    3   23    2 o   33.187   5.5517   15.844   4.6416   3.3749   7.0222   25.519   6.1855   19.707   8.2150   42.135   5.7731 -22.42768 10.04071 
1 1 1    3   23    3 o   30.200   5.5264   13.225   4.1979   12.969   6.4993   13.408   5.4988   28.392   8.2648   29.470   7.2051 -1.077839 10.96451 
1 1 1    3   23    4 o   25.335   8.3309   10.318   6.3795   10.318   6.3795   0.0000   0.0000   25.335   8.3309  ?   ?  0.000000 8.330927 
1 1 1    3   23    5 o   26.097   6.1755   10.309   4.1432   8.8420   6.3468   11.398   5.4694   23.618   8.3017   26.707   7.5216 -3.089088 11.20233 
1 1 1    3   23    6 o   27.869   6.1722   11.800   4.3737   5.7412   6.5158   16.768   5.9004   20.635   8.1611   32.667   7.1176 -12.03235 10.82884 
1 1 1    3   23    7 o   35.937   5.0303   18.716   4.5916   13.927   6.7703   22.794   6.2481   28.379   8.4817   38.595   6.4249 -10.21581 10.64043 
1 1 1    3   23    8 o   30.708   6.0541   14.508   4.6825   7.9513   6.7026   20.759   6.5444   22.045   8.3977   35.771   7.2537 -13.72609 11.09673 
1 1 1    3   23    9 f   17.554   6.6416   4.3755   4.1745   3.6296   6.3224   4.9520   5.5584   18.175   7.6986   18.803   7.5057 -0.6281033 10.75193 
1 1 1    3   23   10 o   16.383   6.5622   3.3339   4.2646  -4.1772   6.2765   9.7752   5.8123   13.696   6.5008   23.440   7.9567 -9.743503 10.27470 
1 1 1    3   23   11 o   14.563   6.1957   1.6178   4.1257  -6.3753   6.1479   8.1668   5.5648   12.632   6.1090   21.618   7.7549 -8.985684 9.872083 
1 1 1    3   24    0 o   20.961   7.6523   6.3786   5.4499   9.6459   6.5849  -0.7261   9.7102   24.503   8.4647   19.239   8.7650 5.264080 12.18507 
1 1 1    3   24    1 o   27.231   6.3275   11.289   4.4140  -0.0519   6.3777   21.715   6.1153   16.491   7.3420   38.011   6.3870 -21.52033 9.731339 
1 1 1    3   24    2 o   37.691   4.8193   20.254   4.6351   4.8552   6.4274   36.941   6.6905   19.874   8.0224   50.786   5.1141 -30.91152 9.513809 
1 1 1    3   24    3 o   17.554   6.5581   4.1367   4.0429   4.2066   6.2200   4.0856   5.3200   19.076   7.8199   18.365   7.3388 0.7112026 10.72420 
1 1 1    3   24    4 o   16.693   6.4408   3.5171   3.9761   5.2898   6.4459   2.4283   5.0516   19.894   8.0327   16.580   6.9443 3.314663 10.61822 
1 1 1    3   24    5 o   23.217   6.6670   8.6772   4.2551   3.5501   6.3958   12.749   5.6996   18.338   7.7539   27.414   7.6633 -9.075880 10.90184 
1 1 1    3   24    6 o   22.256   6.6717   8.0639   4.1844   5.6248   6.4721   9.8156   5.4849   19.751   8.0229   23.837   7.7185 -4.086145 11.13293 
1 1 1    3   24    7 o   19.718   6.7558   6.2675   4.1907   0.8776   6.0336   11.291   5.8249   15.986   7.1275   25.131   7.9350 -9.144852 10.66615 
1 1 1    3   24    8 o   19.425   6.8030   6.1034   4.2603   5.5145   6.1797   6.6367   5.8812   19.251   7.8319   20.141   7.8158 -0.8900166 11.06460 
1 1 1    3   25    0 o   11.333   5.2705  -2.3567   3.7741  -0.4555   5.6895  -3.8506   5.0435   15.133   6.8202   12.489   5.8978 2.644405 9.016560 
1 1 1    3   25    1 o   21.540   7.7728   7.6348   5.5993   0.0000   0.0000   7.6348   5.5993  ?   ?    21.540   7.7728 0.000000 7.772799 
1 1 1    3   25    2 o   29.895   5.9334   13.838   4.4689   14.644   6.6366   13.170   6.0447   28.502   8.3674   27.372   7.9713 1.130552 11.55664 
1 1 1    3   25    3 o   12.859   5.7223  -0.1587   3.8687  -1.3908   5.7140   0.8841   5.2568   14.390   6.6186   15.273   6.7391 -0.8823853 9.445754 
1 1 1    3   25    4 o   26.395   6.7002   11.502   4.6266   7.0741   6.5669   15.867   6.5195   20.686   8.1893   29.607   8.1667 -8.920517 11.56550 
1 1 1    3   25    5 o   17.890   6.6693   4.8673   4.1769   13.167   6.3271  -1.5443   5.5608   26.614   8.2494   14.029   6.4798 12.58508 10.49004 
1 1 1    3   26    0 o   17.076   6.6411   4.0755   4.2535   3.3943   6.1915   4.6844   5.8534   17.660   7.5535   18.447   7.5769 -0.7877331 10.69878 
1 1 1    3   26    1 o   16.779   7.3763   2.1349   6.2435   2.1349   6.2435   0.0000   0.0000   16.779   7.3763  ?   ?  0.000000 7.376340 
1 1 1    4  -26    0 o   14.324   5.9413   2.1735   3.6469   1.5311   4.9826   2.9147   5.3523   15.004   6.5929   16.290   6.9967 -1.285836 9.613503 
1 1 1    4  -26    1 o   14.523   6.0697   2.1516   3.8476   9.9838   5.4569  -5.5919   5.4259   23.092   7.7102   11.836   5.7276 11.25625 9.604787 
1 1 1    4  -26    2 o   11.793   5.3676  -0.8504   3.6309   0.2501   4.8429  -2.2629   5.4868   14.074   6.3221   13.366   6.2613 0.7079086 8.897932 
1 1 1    4  -26    3 o   27.804   7.0327   13.389   5.1100   44.977   9.7826   1.5370   5.9925   50.718   7.6216   15.971   7.1133 34.74644 10.42530 
1 1 1    4  -26    4 o   15.473   6.0926   3.1570   3.6165   2.8528   5.0648   3.4734   5.1657   16.232   6.8838   16.800   7.0283 -0.5686569 9.837823 
1 1 1    4  -26    5 o   19.592   6.4585   6.3492   3.8332   10.909   5.6108   2.3585   5.2491   24.323   7.7994   16.021   6.9055 8.302351 10.41711 
1 1 1    4  -26    6 o   12.429   5.5274  -0.0386   3.6044   4.1527   5.2440  -3.7918   4.9624   17.480   7.1746   12.089   5.7503 5.390610 9.194664 
1 1 1    4  -26    7 o   35.202   4.9764   18.590   4.4473   29.465   6.4471   8.7169   6.1428   43.436   5.8308   21.817   8.0969 21.61846 9.977888 
1 1 1    4  -26    8 o   11.461   5.2341  -1.1157   3.4895  -4.9492   5.0024   2.5177   4.8701   11.656   5.6053   15.904   6.7478 -4.248063 8.772227 
1 1 1    4  -26    9 o   13.173   5.7378   0.6752   3.7013   7.2410   5.1299  -6.4546   5.3456   20.518   7.4343   11.536   5.6066 8.981778 9.311450 
1 1 1    4  -26   10 o   13.224   5.7506   0.7233   3.7049  -1.1640   4.9784   3.0658   5.5466   13.500   6.1976   16.851   7.1769 -3.350526 9.482504 
1 1 1    4  -26   11 o   13.070   6.0972  -2.2284   5.1132  -2.2284   5.1132   0.0000   0.0000   13.070   6.0972  ?   ?  0.000000 6.097193 
1 1 1    4  -25    0 o   19.714   6.6297   6.2838   4.0349   13.578   5.7902  -0.6022   5.6257   27.781   7.7092   14.681   6.6819 13.09969 10.20199 
1 1 1    4  -25    1 o   8.7864   4.3002  -5.4755   3.3053  -7.3898   4.3795  -2.9420   5.0384   9.9085   4.8699   12.782   5.9917 -2.873528 7.721171 
1 1 1    4  -25    2 o   34.876   5.1136   18.011   4.5191   30.519   6.6420   7.2294   6.1665   44.805   5.8135   21.056   8.0468 23.74860 9.927118 
1 1 1    4  -25    3 o   39.238   6.4223   24.065   6.3532   24.065   6.3532   0.0000   0.0000   39.238   6.4223  ?   ?  0.000000 6.422290 
1 1 1    4  -25    4 o   13.136   5.6766   0.5671   3.5653   5.3769   4.7819  -5.4535   5.3500   19.019   7.1270   12.161   5.8348 6.857763 9.210813 
1 1 1    4  -25    5 o   25.959   6.0088   10.462   3.9930   17.393   5.5229   2.8721   5.7798   33.185   6.6051   17.398   7.3646 15.78670 9.892654 
1 1 1    4  -25    6 o   32.665   5.2403   15.802   4.3191   20.540   6.2401   11.445   5.9842   35.867   6.9125   25.701   8.0321 10.16677 10.59704 
1 1 1    4  -25    7 o   21.294   6.3237   7.1476   3.7723   8.8529   5.1692   5.2049   5.5173   23.053   7.4952   19.199   7.5362 3.854599 10.62887 
1 1 1    4  -25    8 o   24.258   6.1441   9.2294   3.8966   14.553   5.4271   3.5654   5.5981   29.885   7.0652   17.802   7.3706 12.08274 10.20993 
1 1 1    4  -25    9 o   15.994   6.0390   3.3779   3.4469   2.5529   4.7392   4.3043   5.0224   16.233   6.7562   18.037   7.1551 -1.804081 9.840837 
1 1 1    4  -25   10 o   24.199   5.8612   9.1009   3.6649   14.206   5.1004   3.6513   5.2695   29.708   6.7301   17.567   7.1992 12.14060 9.855047 
1 1 1    4  -25   11 o   14.361   5.9353   1.8326   3.6208  -0.1600   5.1728   3.7467   5.0699   14.591   6.5457   17.464   7.0981 -2.872446 9.655501 
1 1 1    4  -25   12 o   17.620   6.3474   4.6130   3.7319   6.0717   5.3382   3.2186   5.2192   19.736   7.5000   17.069   7.0960 2.667564 10.32488 
1 1 1    4  -25   13 o   14.643   6.0140   2.1032   3.6874   1.2051   5.1164   3.0738   5.3191   15.364   6.7177   16.956   7.1150 -1.591934 9.785260 
1 1 1    4  -25   14 o   18.231   7.3377   4.5807   5.3603   8.2018   8.6767   2.3457   6.8167   21.919   9.1339   17.499   7.6999 4.419546 11.94643 
1 1 1    4  -24    0 o   14.589   5.8875   2.0256   3.4607  -0.7894   4.1395   8.5605   6.3070   13.043   5.8529   22.932   8.2527 -9.889033 10.11745 
1 1 1    4  -24    1 o   18.151   6.3810   4.7252   3.7499   5.1980   4.4986   3.6485   6.7881   19.057   6.9532   19.082   8.0240 -0.2563286E-01 10.61750 
1 1 1    4  -24    2 o   13.546   5.7618   0.7987   3.5662  -0.9095   4.2864   4.6396   6.4277   13.244   5.9486   19.666   7.9926 -6.422116 9.963280 
1 1 1    4  -24    3 o   10.459   4.8736  -2.4218   3.2528  -1.7234   3.8693  -4.1047   6.0065   12.043   5.5047   13.883   6.5189 -1.840128 8.532104 
1 1 1    4  -24    4 o   20.085   8.1919   4.7611   6.7827   0.0000   0.0000   4.7611   6.7827  ?   ?    20.085   8.1919 0.000000 8.191949 
1 1 1    4  -24    5 o   27.292   5.9430   11.164   4.1158   11.305   5.1161   10.906   6.9292   26.761   7.1740   25.626   8.6876 1.134920 11.26681 
1 1 1    4  -24    6 o   23.702   6.0003   8.4789   3.7177   11.152   4.6211   3.5744   6.2592   26.901   6.6223   18.849   7.7981 8.051546 10.23059 
1 1 1    4  -24    7 o   12.360   5.3852  -0.0110   3.2624   0.2620   3.9594  -0.5881   5.7574   13.703   5.9516   15.477   6.9269 -1.774314 9.132573 
1 1 1    4  -24    8 o   22.294   5.8014   7.4610   3.4102   8.2979   3.9920   5.2014   6.5597   23.279   6.3779   20.315   8.1381 2.964165 10.33956 
1 1 1    4  -24    9 o   22.669   8.1542   8.0084   6.1567   8.7800   8.3762   7.1018   9.0801   23.775   9.2992   22.819   9.4123 0.9555702 13.23123 
1 1 1    4  -24   12 o   26.589   6.3053   10.870   4.3119   15.422   6.1661   6.5135   6.0319   30.754   7.6960   21.037   7.9777 9.717098 11.08478 
1 1 1    4  -24   13 o   11.996   5.4154  -1.0629   3.6047  -1.3063   5.2600  -0.8473   4.9497   14.263   6.4800   14.144   6.3691 0.1192169 9.086025 
1 1 1    4  -24   14 o   17.222   6.2364   4.1581   3.6090   5.4664   5.2188   2.9589   4.9964   19.480   7.4125   16.979   6.9901 2.500700 10.18856 
1 1 1    4  -24   15 o   17.212   6.2661   4.1883   3.6506   10.412   5.3065  -1.4035   5.0300   24.931   7.5221   13.775   6.2883 11.15680 9.804362 
1 1 1    4  -24   16 o   24.401   6.0821   9.3352   3.8620   11.855   5.7042   7.2024   5.2477   26.258   7.7712   21.065   7.5334 5.193274 10.82328 
1 1 1    4  -24   17 o   9.1700   4.4401  -4.5419   3.2724  -5.6853   4.8224  -3.5660   4.4551   11.276   5.4429   11.688   5.5267 -0.4116240 7.756893 
1 1 1    4  -24   18 o   10.633   4.9818  -2.5314   3.4753   0.1568   5.2617  -4.6116   4.6285   14.875   6.6423   11.432   5.4694 3.443775 8.604353 
1 1 1    4  -23    0 o   16.649   6.4085   3.1603   3.9290   4.4808   4.4917  -1.1418   8.1073   18.605   6.9200   17.924   8.1037 0.6814442 10.65629 
1 1 1    4  -23    1 o   16.174   6.3342   2.7362   3.8902   3.8250   4.4254  -0.9659   8.1605   17.881   6.8208   18.137   8.1716 -0.2561302 10.64414 
1 1 1    4  -23    2 o   69.596   3.7427   65.645   6.7775   73.441   8.5343   52.332   11.152   73.043   4.4959   59.109   7.3858 13.93361 8.646563 
1 1 1    4  -23    3 o   28.376   6.3468   11.916   4.5855   15.240   5.3324   2.4794   8.9844   32.052   6.5906   20.821   9.0043 11.23039 11.15859 
1 1 1    4  -23    4 o   31.670   6.4541   14.794   5.1569   14.794   5.1569   0.0000   0.0000   31.670   6.4541  ?   ?  0.000000 6.454089 
1 1 1    4  -23    7 o   21.297   7.8157   6.1620   5.6956   2.8477   7.5291   10.596   8.7087   19.912   8.4158   26.313   9.6631 -6.401739 12.81410 
1 1 1    4  -23    8 o   52.772   5.0495   38.910   6.8741   53.389   9.6181   23.791   9.8281   60.989   6.1213   37.729   9.8638 23.25996 11.60884 
1 1 1    4  -23    9 o   14.828   6.5334  -0.3484   4.9232  -1.2026   6.2825   1.0107   7.9250   16.050   7.2059   19.059   8.3463 -3.009243 11.02663 
1 1 1    4  -23   10 o   28.053   7.0602   11.991   5.1684   13.783   7.0577   9.9181   7.5898   29.261   8.6398   25.349   9.0604 3.912256 12.51947 
1 1 1    4  -23   11 o   43.229   4.6397   26.036   5.1560   23.770   6.9853   28.747   7.6423   39.794   6.9760   43.899   6.8933 -4.105145 9.807201 
1 1 1    4  -23   12 o   22.778   6.5921   7.8243   4.1455   3.6436   5.4283   13.675   6.4214   18.485   7.4038   29.229   8.1212 -10.74419 10.98950 
1 1 1    4  -23   13 o   14.685   6.0816   1.4797   3.8125   1.3354   4.9277   1.6949   6.0176   15.958   6.7798   17.420   7.4487 -1.461914 10.07216 
1 1 1    4  -23   14 o   20.378   6.6079   6.1815   4.0190   3.9336   5.2006   9.5144   6.3325   18.424   7.2896   24.423   8.3050 -5.999405 11.05044 
1 1 1    4  -23   15 o   24.813   6.2197   9.3434   4.0226   16.493   5.7612   2.5418   5.6192   32.664   6.9663   17.530   7.3316 15.13431 10.11341 
1 1 1    4  -23   16 o   23.399   6.0980   8.3407   3.7641   9.6541   5.5436   7.2172   5.1271   24.431   7.7439   21.633   7.4694 2.798376 10.75922 
1 1 1    4  -23   17 o   11.461   5.1908  -1.1686   3.3429  -2.8476   4.7289   0.5086   4.7262   12.652   5.8892   14.799   6.4640 -2.147066 8.744478 
1 1 1    4  -23   18 o   44.309   5.8951   29.457   6.6521   0.0000   0.0000   29.457   6.6521  ?   ?    44.309   5.8951 0.000000 5.895080 
1 1 1    4  -23   19 o   15.226   6.0179   2.6335   3.5407  -0.5698   4.9689   5.9377   5.0465   14.192   6.3868   19.757   7.3376 -5.565105 9.727892 
1 1 1    4  -23   20 o   11.255   5.1292  -1.2776   3.3284   1.8276   5.0278  -3.6999   4.4407   15.921   6.8082   11.635   5.5066 4.286251 8.756387 
1 1 1    4  -22    0 o   47.483   4.5891   30.874   5.6196   34.090   6.4815   21.137   11.279   49.668   5.0680   35.607   11.010 14.06074 12.12075 
1 1 1    4  -22    3 o   28.018   6.0696   11.271   4.3127   12.045   4.7394   7.5401   10.399   28.843   6.4534   25.557   10.244 3.285683 12.10697 
1 1 1    4  -22    4 o   73.889   3.6704   72.935   7.0825   85.557   8.5915   46.166   12.512   79.684   4.1429   55.348   8.9624 24.33596 9.873643 
1 1 1    4  -22    5 o   18.930   8.6561  -3.7180   9.5806   0.0000   0.0000  -3.7180   9.5806  ?   ?    18.930   8.6561 0.000000 8.656132 
1 1 1    4  -22    6 o   34.309   7.3936   17.312   6.4293   15.376   8.0766   20.660   10.623   31.585   9.2187   35.835   10.605 -4.249210 14.05155 
1 1 1    4  -22    7 o   64.246   4.9022   56.395   8.1628   64.259   11.225   47.569   11.891   67.552   6.4411   56.746   8.2671 10.80541 10.48007 
1 1 1    4  -22    8 f   18.111   7.5081   2.1038   5.8194   11.665   7.5935 -11.5043   9.0589   27.881   9.0852   15.530   7.4870 12.35172 11.77268 
1 1 1    4  -22    9 o   16.665   6.9041   1.6757   4.9161   3.1323   6.1150  -0.9858   8.2662   19.220   7.8016   18.793   8.3635 0.4270325 11.43731 
1 1 1    4  -22   10 o   15.104   6.6549  -0.6399   5.1081  -2.6118   6.5461   2.4304   8.1681   15.886   7.2216   20.607   8.7407 -4.720846 11.33804 
1 1 1    4  -22   11 o   17.664   7.0260   2.9182   4.8547  -0.5167   6.1765   8.4701   7.8524   16.586   7.3124   24.784   9.1631 -8.197975 11.72325 
1 1 1    4  -22   12 o   29.958   7.2715   13.434   5.6315   19.932   7.5103   5.0869   8.5117   36.123   8.1544   22.446   9.1685 13.67673 12.27012 
1 1 1    4  -22   13 o   61.690   4.3021   51.951   6.8876   52.275   9.0368   51.501   10.639   60.866   5.7535   59.388   6.9939 1.477570 9.056345 
1 1 1    4  -22   14 o   29.824   6.5508   13.185   4.9626   12.026   6.2306   15.195   8.2073   27.796   8.0924   30.537   9.3840 -2.741316 12.39141 
1 1 1    4  -22   15 o   42.690   4.7659   25.418   5.2227   26.416   6.9670   24.136   7.8909   42.438   6.4929   39.508   7.9236 2.929317 10.24409 
1 1 1    4  -22   16 o   18.282   6.5945   4.4578   4.0298   6.2726   5.2915   1.9519   6.2180   21.027   7.5600   17.898   7.6104 3.128834 10.72711 
1 1 1    4  -22   17 o   27.483   6.1704   11.300   4.3201   8.1310   5.8554   15.085   6.4001   23.050   7.9810   30.729   7.9240 -7.678370 11.24662 
1 1 1    4  -22   18 o   17.004   6.2760   3.7399   3.6806   4.1572   5.2039   3.3222   5.2064   18.612   7.3148   17.845   7.2143 0.7665367 10.27391 
1 1 1    4  -22   19 o   9.4586   4.5042  -3.4071   3.0623  -3.9111   4.6119  -3.0096   4.0955   11.974   5.6500   11.616   5.4313 0.3580685 7.837188 
1 1 1    4  -22   20 o   13.650   5.6726   1.3068   3.3337   3.7613   4.8782  -0.8439   4.5663   17.697   7.0418   13.616   6.1256 4.081338 9.333282 
1 1 1    4  -22   21 f   10.073   4.7621  -3.0637   3.3036  -0.1816   4.9940  -5.3063   4.4052   14.539   6.4832   10.879   5.2386 3.660506 8.335170 
1 1 1    4  -22   22 o   20.740   6.1110   6.6971   3.5341   7.8991   5.0329   5.5278   4.9638   21.992   7.4043   19.327   7.2576 2.665277 10.36800 
1 1 1    4  -21    0 o   49.948   4.5729   33.776   5.8986   44.532   6.9911   7.2007   10.989   57.345   4.7098   26.167   10.515 31.17805 11.52194 
1 1 1    4  -21    1 o   24.879   6.6311   8.8513   4.3866   9.8458   4.8782   4.6497   10.027   26.160   7.0020   24.023   9.8977 2.136669 12.12406 
1 1 1    4  -21    2 o   34.889   5.1588   16.744   4.5586   17.780   5.0879   12.525   10.264   35.810   5.6260   29.780   10.548 6.030451 11.95440 
1 1 1    4  -21    3 o   46.190   5.9091   29.456   6.9645   24.755   8.9281   36.762   11.131   41.092   8.5959   50.176   8.8162 -9.084244 12.31320 
1 1 1    4  -21    4 o   44.561   6.3584   27.649   7.1894   25.410   9.2940   30.984   11.345   41.555   8.8361   45.436   9.8453 -3.881195 13.22896 
1 1 1    4  -21    5 o   29.748   8.5385   12.932   6.9808   13.225   8.9495   12.478   11.156   30.165   9.8648   30.135   10.957 0.2939034E-01 14.74314 
1 1 1    4  -21    6 o   88.498   4.2437  104.505   9.8079  112.718   13.366   94.925   14.436   91.005   5.6519   82.781   6.7363 8.223869 8.793272 
1 1 1    4  -21    7 f   21.477   7.8627   5.5786   5.7595   6.0766   7.2710   4.7398   9.4364   23.054   8.7549   23.718   9.6669 -0.6647377 13.04219 
1 1 1    4  -21    8 o   37.147   6.3925   19.407   5.9776   17.435   7.4604   22.944   9.9904   34.398   8.3818   38.873   9.8338 -4.474682 12.92119 
1 1 1    4  -21    9 o   38.751   6.2685   21.063   6.1270   21.974   7.9563   19.734   9.6042   38.770   8.1185   35.956   9.9098 2.813515 12.81064 
1 1 1    4  -21   10 o   70.333   4.4078   66.553   8.0553   79.271   11.303   53.425   11.483   76.031   5.7346   61.421   7.3020 14.61018 9.284648 
1 1 1    4  -21   11 o   38.701   9.4375   22.820   9.4527   0.0000   0.0000   22.820   9.4527  ?   ?    38.701   9.4375 0.000000 9.437467 
1 1 1    4  -21   12 o   17.430   7.1682   1.9655   5.2472   3.6354   6.7558  -0.5737   8.3307   20.400   8.2282   19.260   8.4919 1.139717 11.82432 
1 1 1    4  -21   13 o   43.472   5.0893   26.007   5.6684   26.661   7.4128   25.086   8.7961   43.201   6.7948   40.932   8.5065 2.269371 10.88713 
1 1 1    4  -21   14 o   28.824   6.8318   12.144   5.0641   12.724   6.7759   11.411   7.6219   29.009   8.4373   27.621   9.1072 1.388409 12.41486 
1 1 1    4  -21   15 o   50.365   4.5261   34.649   5.8896   35.771   7.8044   33.164   8.9763   50.335   6.0588   47.549   7.4754 2.785530 9.622404 
1 1 1    4  -21   16 o   46.545   4.6373   29.824   5.5617   30.427   7.5026   29.089   8.2865   45.980   6.4234   44.281   7.4289 1.699669 9.820852 
1 1 1    4  -21   17 o   12.924   5.7726  -1.0481   3.9769   0.8114   5.1594  -3.7704   6.2426   16.063   6.8835   14.712   6.8202 1.350687 9.690056 
1 1 1    4  -21   18 o   16.372   6.4064   2.8006   3.9767   7.2142   5.3214  -2.7817   5.9847   22.193   7.6127   14.789   6.7914 7.403830 10.20175 
1 1 1    4  -21   19 o   9.8753   4.7345  -4.4334   3.5082  -2.3596   4.7068  -7.0252   5.2621   13.127   6.0262   11.746   5.6736 1.380855 8.276799 
1 1 1    4  -21   20 o   8.9868   4.3685  -5.1470   3.2501  -3.0206   4.3332  -7.8818   4.9140   12.092   5.6313   10.840   5.2918 1.252084 7.727572 
1 1 1    4  -21   21 o   18.845   6.1413   5.2311   3.4696   1.8427   4.9133   8.6016   4.9003   16.184   6.8171   23.343   7.2639 -7.158878 9.961823 
1 1 1    4  -21   22 o   19.348   5.9522   5.6483   3.3010   4.5912   4.9633   6.4868   4.4203   18.592   7.1897   20.536   6.9389 -1.944090 9.991987 
1 1 1    4  -21   23 o   23.294   6.0825   8.3940   3.7402   12.537   5.6498   5.1618   4.9903   27.474   7.6120   19.088   7.2520 8.386013 10.51358 
1 1 1    4  -20    0 o   64.493   3.8894   55.239   6.5200   55.146   7.6749   55.482   12.359   64.222   4.6067   63.161   7.6486 1.061092 8.928806 
1 1 1    4  -20    1 o   42.693   4.6617   24.513   5.1130   29.567   5.8277   7.6119   10.656   46.887   4.8284   27.003   10.509 19.88360 11.56517 
1 1 1    4  -20    2 f   26.307   8.3792   9.4988   6.4844   9.8409   8.3842   8.9895   10.229   27.430   9.5471   27.745   10.419 -0.3145142 14.13132 
1 1 1    4  -20    3 o   90.910   4.1607  109.425   9.8779  113.812   13.172  103.786   14.932   92.088   5.5023   87.411   6.5896 4.677322 8.584762 
1 1 1    4  -20    4 o   47.553   5.7427   30.703   6.9873   42.597   9.1429   14.003   10.834   55.891   6.3783   31.919   10.863 23.97185 12.59691 
1 1 1    4  -20    5 o   40.088   6.3973   22.147   6.4723   20.704   8.1253   24.653   10.706   38.096   8.3936   41.070   10.061 -2.974037 13.10258 
1 1 1    4  -20    6 o   87.676   4.9500  102.649   11.287  105.774   15.794   99.388   16.137   88.088   6.9216   85.157   7.3274 2.930191 10.07964 
1 1 1    4  -20    7 o   89.303   4.0171  105.509   9.3685  105.761   12.251  105.154   14.540   88.834   5.3049   88.086   6.3633 0.7475510 8.284511 
1 1 1    4  -20    8 o   30.309   7.5768   13.048   5.9810   12.745   7.5346   13.564   9.8343   29.948   8.9471   31.183   10.348 -1.234755 13.67953 
1 1 1    4  -20    9 o   34.024   7.2188   16.350   6.2156   24.692   7.8669   2.4920   10.140   41.922   7.4590   23.338   9.8098 18.58455 12.32352 
1 1 1    4  -20   10 o   82.795   4.0699   90.916   8.8000  105.696   12.068   74.133   12.859   88.683   5.2341   73.494   6.7763 15.18822 8.562338 
1 1 1    4  -20   11 o   69.693   4.3821   64.916   7.9350   65.382   10.543   64.307   12.051   69.315   5.8796   68.252   6.8539 1.062683 9.030281 
1 1 1    4  -20   12 o   86.423   3.9081   99.215   8.8204  105.993   12.157   91.681   12.817   88.565   5.2800   81.926   6.0333 6.639687 8.017458 
1 1 1    4  -20   13 o   29.995   7.0849   12.928   5.4614   19.127   7.3157   5.1234   8.2083   36.282   7.9414   23.023   9.1427 13.25895 12.11008 
1 1 1    4  -20   14 o   42.624   5.5417   25.047   6.0227   24.534   7.8540   25.779   9.3833   41.288   7.5628   41.663   8.8946 -0.3756065 11.67521 
1 1 1    4  -20   15 o   29.508   6.9188   12.590   5.2391   13.671   6.8055   11.019   8.2086   30.336   8.3341   27.690   9.4554 2.645811 12.60402 
1 1 1    4  -20   16 o   34.142   5.8797   16.430   5.0534   20.407   6.5847   10.731   7.8822   37.641   6.9547   27.192   9.2656 10.44900 11.58527 
1 1 1    4  -20   17 o   24.570   8.9594   8.2047   7.4675   0.0000   0.0000   8.2047   7.4675  ?   ?    24.570   8.9594 0.000000 8.959366 
1 1 1    4  -20   18 o   17.112   6.5736   3.1592   4.1286   5.5261   5.5292   0.1767   6.2068   20.793   7.6888   17.035   7.4249 3.757599 10.68863 
1 1 1    4  -20   19 o   32.929   5.6325   15.485   4.6696   19.602   6.4903   11.067   6.7234   36.309   7.0992   26.775   8.5326 9.533201 11.09973 
1 1 1    4  -20   20 o   34.976   5.2897   17.371   4.6808   25.005   6.2627   7.7091   7.0454   41.691   5.9183   23.304   8.6669 18.38671 10.49480 
1 1 1    4  -20   21 o   44.034   6.5229   28.613   7.2741   0.0000   0.0000   28.613   7.2741  ?   ?    44.034   6.5229 0.000000 6.522882 
1 1 1    4  -20   22 o   36.317   4.3678   18.426   4.0595   13.951   5.6091   23.349   5.8826   29.880   7.2597   40.015   5.7983 -10.13408 9.291070 
1 1 1    4  -20   23 o   16.184   5.9709   3.3871   3.3306   5.8737   4.7487   0.9795   4.6727   20.004   7.1650   15.186   6.5305 4.817542 9.694518 
1 1 1    4  -20   24 o   42.977   3.9460   25.688   4.3793   27.479   6.2836   23.995   6.1067   43.085   5.7264   39.977   6.0374 3.107853 8.321217 
1 1 1    4  -19    0 o   51.184   4.3344   34.864   5.7393   37.918   6.7501   26.894   10.903   53.257   4.9086   43.256   9.8700 10.00168 11.02321 
1 1 1    4  -19    1 f   55.493   5.2978   41.274   7.5843   38.269   10.123   45.120   11.452   52.714   7.5704   57.202   7.8747 -4.488823 10.92343 
1 1 1    4  -19    2 o   94.954   3.9994  118.896   9.9176  138.050   13.821   98.567   14.239  101.843   5.2142   85.578   6.4181 16.26508 8.269187 
1 1 1    4  -19    3 o   65.467   4.6094   56.957   7.8303   65.715   10.581   46.352   11.643   69.989   5.8421   58.023   7.8882 11.96680 9.816044 
1 1 1    4  -19    4 o   64.666   4.5233   55.536   7.5907   71.350   10.377   37.334   11.133   73.068   5.4779   51.755   8.5344 21.31376 10.14118 
1 1 1    4  -19    5 o   74.906   4.2897   74.307   8.3567   66.657   10.882   85.304   13.047   70.463   5.9696   79.644   6.3247 -9.180908 8.697065 
1 1 1    4  -19    6 o   43.434   5.9916   25.604   6.6153   22.119   8.4151   31.242   10.703   39.643   8.3899   47.081   9.0336 -7.437611 12.32868 
1 1 1    4  -19    7 o   27.956   9.4177   10.253   8.1423   12.835   14.894   9.1522   9.7240   33.229   12.552   27.883   10.215 5.346243 16.18305 
1 1 1    4  -19    8 o  113.958   3.7065  171.013   11.031  168.921   14.950  173.512   16.342  112.845   5.0730  114.220   5.4786 -1.374489 7.466629 
1 1 1    4  -19    9 o   31.343   7.3655   13.781   5.9268   16.218   7.5998   9.9993   9.4683   33.809   8.5901   28.353   10.121 5.456676 13.27515 
1 1 1    4  -19   10 o   56.405   4.8326   42.494   7.0498   36.878   9.1463   50.714   11.065   51.897   6.9211   60.924   7.0871 -9.027615 9.906017 
1 1 1    4  -19   11 o   36.031   6.5501   17.964   5.9363   22.695   7.5508   10.308   9.6057   40.328   7.4439   28.579   10.195 11.74897 12.62356 
1 1 1    4  -19   12 o   69.902   4.3006   64.947   7.8127   56.648   10.380   75.796   11.867   64.635   6.2262   74.886   6.1214 -10.25127 8.731396 
1 1 1    4  -19   13 o   99.528   3.7502  130.902   9.7476  131.456   13.264  130.251   14.373   99.098   5.1430   98.411   5.6157 0.6872406 7.614908 
1 1 1    4  -19   14 o   55.765   4.5516   41.678   6.5707   41.737   8.7973   41.604   9.8819   55.206   6.2097   54.747   7.0774 0.4592743 9.415438 
1 1 1    4  -19   15 o   22.984   7.3527   7.2500   4.9889   0.3591   6.3697   18.185   8.0238   17.812   7.6411   35.200   8.7628 -17.38818 11.62640 
1 1 1    4  -19   16 o   28.656   6.9733   11.780   5.1690   26.371   7.3715  -2.3355   7.2502   43.329   6.7331   17.240   7.7406 26.08828 10.25925 
1 1 1    4  -19   17 o   41.695   5.1675   23.842   5.5061   23.227   7.1517   24.737   8.6282   40.357   7.0419   41.034   8.3360 -0.6771660 10.91224 
1 1 1    4  -19   18 o   21.037   7.1011   5.9826   4.6292   15.633   6.2293  -5.9209   6.9182   32.676   7.4636   14.940   7.0088 17.73601 10.23860 
1 1 1    4  -19   19 o   51.811   4.2495   36.357   5.6992   33.110   7.6800   40.338   8.5023   48.458   6.2117   53.557   6.1931 -5.099144 8.771549 
1 1 1    4  -19   20 o   53.978   4.2258   39.611   5.9093   36.999   7.6677   43.432   9.2734   51.260   5.8316   55.059   6.5797 -3.798420 8.792027 
1 1 1    4  -19   21 o   21.334   6.5394   6.6233   3.9886   10.968   5.1622   0.1878   6.2828   26.959   7.1973   17.012   7.4409 9.946905 10.35226 
1 1 1    4  -19   22 o   19.753   6.3960   5.6085   3.7663   8.4638   4.9928   1.8384   5.7372   23.649   7.3278   17.419   7.3535 6.229494 10.38127 
1 1 1    4  -19   23 o   15.450   5.9906   2.5709   3.4530   0.7600   4.7386   4.6212   5.0421   15.302   6.5783   19.107   7.2824 -3.805002 9.813630 
1 1 1    4  -19   24 o   11.156   4.9789  -0.7326   2.9518  -0.8531   4.2915  -0.6245   4.0664   13.351   5.9774   13.171   5.8634 0.1793461 8.373111 
1 1 1    4  -19   25 o   23.527   7.3895   8.8764   5.0580   0.0000   0.0000   8.8764   5.0580  ?   ?    23.527   7.3895 0.000000 7.389501 
1 1 1    4  -19   26 o   30.701   4.8680   13.631   3.7728   12.489   5.0768   15.039   5.6382   28.002   6.9699   30.650   7.1712 -2.648455 10.00027 
1 1 1    4  -18    0 o   95.573   3.9136  120.205   9.7680  113.796   13.138  128.127   14.607   92.497   5.4629   98.080   5.7277 -5.583069 7.915177 
1 1 1    4  -18    1 o  173.510   3.6915  395.765   16.727  375.963   22.270  421.394   25.336  168.618   5.0574  178.340   5.4399 -9.722168 7.427671 
1 1 1    4  -18    2 f   73.611   4.2341   71.596   8.1052   77.632   10.929   64.220   12.082   76.356   5.5182   69.055   6.7873 7.300858 8.747434 
1 1 1    4  -18    3 o   70.716   4.2876   66.104   7.8807   79.182   10.755   50.943   11.580   77.164   5.3707   61.263   7.3873 15.90149 9.133237 
1 1 1    4  -18    4 o   31.914   7.2423   14.147   5.8977   21.346   7.6090   3.3140   9.3342   39.254   7.6976   23.546   9.6076 15.70717 12.31097 
1 1 1    4  -18    5 o   27.452   7.7322   10.401   5.7797   11.718   7.4328   8.3861   9.1919   29.282   8.9178   27.114   9.9321 2.167780 13.34814 
1 1 1    4  -18    6 o   40.379   6.1591   22.140   6.2892   25.639   8.2946   17.408   9.6461   43.125   7.6449   35.192   10.016 7.932110 12.60024 
1 1 1    4  -18    7 o  116.215   4.8712  178.373   14.784  178.373   14.784   0.0000   0.0000  116.215   4.8712  ?   ?  0.000000 4.871172 
1 1 1    4  -18    8 o   47.613   5.1437   30.323   6.2941   23.878   8.0807   40.267   10.036   41.536   7.7341   54.389   7.2462 -12.85302 10.59830 
1 1 1    4  -18    9 o   50.953   5.1764   34.703   6.7923   38.817   9.1433   29.637   10.146   53.528   6.6866   46.059   8.7554 7.468376 11.01670 
1 1 1    4  -18   10 o  113.457   3.6472  169.282   10.806  168.586   14.675  170.107   15.972  112.879   4.9783  113.256   5.4002 -0.3770752 7.344764 
1 1 1    4  -18   11 o   44.416   5.4964   26.567   6.2394   24.146   8.0619   30.184   9.8527   41.724   7.6818   46.536   8.4171 -4.811432 11.39551 
1 1 1    4  -18   12 o   28.937   7.2828   11.698   5.4994   15.760   7.2967   6.3576   8.3672   33.430   8.3753   24.757   9.3942 8.673351 12.58553 
1 1 1    4  -18   13 o   21.696   7.5049   5.8388   5.1771   6.2461   6.6834   5.2277   8.1860   23.274   8.4776   23.666   9.2105 -0.3916168 12.51813 
1 1 1    4  -18   14 o   29.325   6.8790   12.037   5.1771   7.7596   6.6247   18.748   8.2978   24.668   8.4920   36.242   8.8449 -11.57399 12.26160 
1 1 1    4  -18   15 o   24.150   7.5109   7.9606   5.2400   7.3254   6.8233   8.8739   8.1810   24.286   8.6003   26.527   9.4147 -2.241304 12.75151 
1 1 1    4  -18   16 o   28.575   6.9056   11.542   5.0959   19.181   6.7695   1.5534   7.7411   36.879   7.2872   20.355   8.5645 16.52432 11.24520 
1 1 1    4  -18   17 o   60.309   4.7688   48.924   7.4495   51.836   9.1602   43.237   12.801   61.687   5.7525   54.505   9.3290 7.182583 10.95993 
1 1 1    4  -18   18 o   84.224   4.9321   95.639   10.801  101.566   15.020   89.290   15.544   85.636   6.7712   79.711   7.5572 5.925026 10.14693 
1 1 1    4  -17    0 o  106.956   3.6695  150.230   10.250  151.757   14.067  148.501   14.965  107.231   5.0231  105.846   5.4323 1.385223 7.398779 
1 1 1    4  -17    1 o   83.088   3.8734   90.707   8.4047   96.041   11.470   84.523   12.351   85.135   5.1837   79.650   5.9814 5.484978 7.914990 
1 1 1    4  -17    2 o   63.850   4.2996   53.873   7.1276   56.209   9.5482   50.933   10.712   64.943   5.6871   61.528   6.7790 3.414463 8.848617 
1 1 1    4  -17    3 o   57.600   4.5663   43.954   6.8124   38.633   8.9061   51.456   10.576   53.566   6.4997   61.888   6.6480 -8.321365 9.297387 
1 1 1    4  -17    4 o  169.112   3.5656  375.341   15.747  395.297   22.329  355.594   22.212  173.146   4.9380  164.141   5.1817 9.005798 7.157765 
1 1 1    4  -17    5 o   98.717   3.5825  127.901   9.2357  131.632   12.652  123.645   13.513   99.934   4.8479   96.607   5.3773 3.327126 7.239986 
1 1 1    4  -17    6 o   99.882   3.5823  130.939   9.3442  117.673   12.308  148.985   14.356   94.326   5.0146  106.247   5.1739 -11.92110 7.205289 
1 1 1    4  -17    7 o  113.763   3.4736  169.815   10.320  161.475   13.704  180.740   15.685  110.703   4.7401  117.030   5.1320 -6.327156 6.986127 
1 1 1    4  -17    8 o  172.512   5.1874  392.860   23.370   0.0000   0.0000  392.860   23.370  ?   ?   172.512   5.1874 0.000000 5.187439 
1 1 1    4  -17    9 f   13.015   5.9693  -3.2322   4.6037  -4.6923   5.5712  -0.0887   8.1747   13.879   6.4370   20.193   8.6593 -6.314239 10.78971 
1 1 1    4  -17   15 o   28.874   9.9529   10.764   9.1014   28.874   14.719  -0.4484   11.581   44.322   12.288   23.486   10.190 20.83553 15.96367 
1 1 1    4  -17   16 o   34.283   6.2465   16.197   5.3864   15.734   7.2986   16.751   7.9824   33.313   8.3933   34.300   8.8518 -0.9870262 12.19839 
1 1 1    4  -17   17 o   61.180   4.0499   49.700   6.4340   53.953   9.1323   45.509   9.0661   63.296   5.5819   57.924   6.0842 5.371750 8.256827 
1 1 1    4  -17   18 o  105.615   3.4202  147.235   9.4336  135.908   12.914  160.194   13.813  100.900   4.9010  109.581   4.8268 -8.681000 6.878808 
1 1 1    4  -17   19 o   73.941   3.6499   72.434   7.0480   81.805   10.276   64.110   9.6850   77.905   5.0786   68.769   5.4371 9.135231 7.440057 
1 1 1    4  -17   20 o   54.543   4.1721   39.911   5.8976   40.414   8.5100   39.446   8.1808   54.072   6.1351   53.497   5.9567 0.5744896 8.551170 
1 1 1    4  -17   21 o   27.620   5.8964   10.814   4.1236   7.8370   5.4068   14.954   6.3756   23.624   7.6648   31.908   7.7322 -8.284330 10.88740 
1 1 1    4  -17   22 o   36.421   4.6752   18.223   4.3441   16.247   5.8601   20.632   6.4722   33.415   6.9422   37.833   6.8007 -4.417725 9.718228 
1 1 1    4  -17   23 o   19.534   6.1398   5.3770   3.4912   1.1869   4.5230   11.553   5.4911   15.651   6.5639   27.754   7.4290 -12.10255 9.913365 
1 1 1    4  -17   24 o   15.252   5.7025   2.6650   3.0581  -0.9738   3.8880   8.5679   4.9520   12.829   5.7205   23.917   7.2779 -11.08786 9.257035 
1 1 1    4  -17   25 o   19.938   6.0115   5.7921   3.3899   4.8532   4.4282   7.1213   5.2688   19.062   6.9072   22.037   7.5740 -2.975157 10.25059 
1 1 1    4  -17   26 f   41.853   3.8458   24.069   4.1564   19.326   5.4035   30.941   6.5046   36.279   5.9066   46.384   5.4753 -10.10522 8.054002 
1 1 1    4  -17   27 o   26.026   4.9651   9.8251   3.2515   10.611   4.5039   8.9696   4.6988   26.180   6.5918   23.870   7.0501 2.309992 9.651751 
1 1 1    4  -16    0 o   58.555   4.3788   45.335   6.6476   45.108   8.8714   45.627   10.039   58.108   5.9291   58.260   6.7213 -0.1521034 8.962692 
1 1 1    4  -16    1 o   21.889   7.3661   5.9951   4.9811   6.4446   6.3375   5.2687   8.0567   23.410   8.2887   23.846   9.1773 -0.4355793 12.36626 
1 1 1    4  -16    2 o   83.979   3.5592   92.506   7.8059   92.292   10.478   92.773   11.702   83.588   4.8202   83.689   5.3828 -0.1005936 7.225557 
1 1 1    4  -16    3 o   96.736   3.4524  122.709   8.7217  130.505   11.969  113.884   12.735   99.599   4.6018   92.786   5.2773 6.812668 7.001855 
1 1 1    4  -16    4 o   84.849   3.9909   94.536   8.8432  104.717   10.987   75.806   14.902   89.077   4.7401   75.040   7.7140 14.03651 9.053971 
1 1 1    4  -16    8 o   31.814   8.2021   14.040   6.8581   14.040   6.8581   0.0000   0.0000   31.814   8.2021  ?   ?  0.000000 8.202127 
1 1 1    4  -16    9 o   68.207   3.7999   61.253   6.7416   64.432   9.3568   57.821   9.7219   69.718   5.1760   65.916   5.7039 3.802841 7.702302 
1 1 1    4  -16   10 o   77.466   3.6414   78.744   7.3667   79.627   10.084   77.735   10.788   77.573   5.0043   76.552   5.4315 1.021133 7.385368 
1 1 1    4  -16   11 o   46.368   4.5091   28.552   5.3911   20.995   6.9721   39.789   8.5017   39.155   7.0790   54.495   6.0773 -15.34045 9.329848 
1 1 1    4  -16   12 f  107.762   3.3552  152.307   9.4424  144.712   12.951  160.926   13.796  104.813   4.7314  110.519   4.7801 -5.706055 6.725704 
1 1 1    4  -16   13 o  107.308   4.8761  151.846   13.665   0.0000   0.0000  151.846   13.665  ?   ?   107.308   4.8761 0.000000 4.876135 
1 1 1    4  -16   14 o  140.163   3.3767  257.837   12.360  256.601   17.227  259.149   17.745  139.486   4.7291  140.141   4.8485 -0.6553802 6.772942 
1 1 1    4  -16   15 o   93.990   3.5048  116.048   8.6028  126.697   12.462  106.353   11.891   97.934   4.8724   89.538   5.1064 8.396484 7.058033 
1 1 1    4  -16   16 o   72.715   3.6741   69.706   6.9543   71.998   9.8488   67.427   9.8211   73.569   5.1588   71.141   5.3249 2.428223 7.414018 
1 1 1    4  -16   17 o   39.846   5.2361   21.413   5.3168   24.807   7.6357   18.220   7.4076   42.416   7.1473   35.994   8.0788 6.422085 10.78658 
1 1 1    4  -16   18 o   56.427   4.1282   42.280   6.0412   41.707   8.3616   42.906   8.7378   55.581   5.8484   56.324   6.0343 -0.7429810 8.403363 
1 1 1    4  -16   19 o  102.378   3.3794  138.169   9.0353  153.484   13.316  125.101   12.300  107.409   4.7472   96.804   4.8812 10.60454 6.808957 
1 1 1    4  -16   20 f   69.860   3.6478   64.763   6.6319   63.846   9.5635   65.612   9.2047   68.727   5.3711   69.798   5.0847 -1.070572 7.396161 
1 1 1    4  -16   21 o   48.261   4.1380   31.246   5.1649   39.740   7.9102   24.933   6.8192   53.864   5.7104   42.285   6.3731 11.57967 8.557184 
1 1 1    4  -16   22 o   68.536   3.5223   62.541   6.2830   71.891   9.2399   54.500   8.5689   72.860   4.8843   63.225   5.2369 9.635750 7.161107 
1 1 1    4  -16   23 o   27.431   5.8628   10.727   4.0725   7.3533   5.6429   14.395   5.8835   23.022   7.8398   31.290   7.3287 -8.268490 10.73182 
1 1 1    4  -16   24 o   15.957   5.9500   2.9029   3.3248  -0.4448   4.2343   8.2857   5.3691   13.893   6.0919   23.816   7.6288 -9.923122 9.762645 
1 1 1    4  -16   25 o   38.670   3.9481   20.401   3.9312   19.620   5.1550   21.486   6.0771   37.210   5.4681   38.529   6.2541 -1.319271 8.307447 
1 1 1    4  -16   26 o   26.004   5.2102   9.7231   3.4150   8.3351   4.4798   11.649   5.2765   23.513   6.8666   27.553   7.2389 -4.040369 9.977602 
1 1 1    4  -16   27 o   33.372   4.4347   15.622   3.7691   12.273   5.0888   19.692   5.6100   28.166   6.9587   36.499   6.1009 -8.332308 9.254492 
1 1 1    4  -16   28 o   35.153   6.2121   18.543   5.4943   0.0000   0.0000   18.543   5.4943  ?   ?    35.153   6.2121 0.000000 6.212138 
1 1 1    4  -15    3 o  125.377   3.2713  205.916   10.711  197.275   14.314  216.914   16.147  122.549   4.4725  128.443   4.8139 -5.894707 6.570887 
1 1 1    4  -15    4 o   94.284   3.3584  116.466   8.2693  116.802   11.196  116.064   12.266   94.289   4.5469   93.796   5.0259 0.4929962 6.777474 
1 1 1    4  -15    5 o   77.640   3.4999   79.000   7.0965   79.259   9.5743   78.684   10.572   77.506   4.7531   77.130   5.2801 0.3759537 7.104348 
1 1 1    4  -15    6 o  106.335   4.4043  148.506   12.231  148.506   12.231   0.0000   0.0000  106.335   4.4043  ?   ?  0.000000 4.404268 
1 1 1    4  -15    7 o   80.328   3.4343   84.560   7.2043   75.921   9.7269   95.059   10.723   75.811   4.9400   84.880   4.8574 -9.069366 6.928119 
1 1 1    4  -15    8 o   69.700   3.6545   63.875   6.6289   62.963   8.9599   64.978   9.8529   68.990   5.0072   70.012   5.4314 -1.021957 7.387274 
1 1 1    4  -15    9 o  143.406   4.7090  270.468   17.636   0.0000   0.0000  270.468   17.636  ?   ?   143.406   4.7090 0.000000 4.709044 
1 1 1    4  -15   10 o   51.490   4.1195   35.033   5.4930   42.035   7.8348   28.264   7.7034   56.215   5.4034   45.736   6.6439 10.47861 8.563742 
1 1 1    4  -15   11 o   89.936   3.3042  106.010   7.7607  115.066   11.017   97.090   10.934   93.548   4.5095   85.741   4.9035 7.807549 6.661809 
1 1 1    4  -15   12 o  231.181   3.8237  701.448   23.085  696.910   32.287  706.195   33.019  229.858   5.3786  231.346   5.4653 -1.488434 7.668046 
1 1 1    4  -15   13 o  103.273   3.2483  139.798   8.7608  139.146   12.124  140.511   12.674  102.849   4.5138  103.321   4.6970 -0.4717712 6.514325 
1 1 1    4  -15   14 f   68.661   3.6361   62.036   6.4966   66.123   9.1467   57.876   9.2290   70.658   4.9890   65.999   5.4019 4.659012 7.353224 
1 1 1    4  -15   15 o   54.011   3.9573   38.536   5.5430   39.574   7.7001   37.420   7.9856   54.453   5.4897   52.849   5.8860 1.604115 8.048645 
1 1 1    4  -15   16 o   39.125   5.0186   20.532   5.0095   22.407   6.9144   18.461   7.2679   40.497   6.7774   36.435   7.8685 4.061596 10.38491 
1 1 1    4  -15   17 o   85.980   3.3772   97.071   7.5831   98.293   10.838   95.898   10.614   86.137   4.8374   85.089   4.7961 1.048592 6.811965 
1 1 1    4  -15   18 o   41.455   4.6222   22.976   4.9189   27.080   7.3405   19.632   6.6268   44.589   6.4946   37.710   6.9864 6.879093 9.538856 
1 1 1    4  -15   19 o  146.360   3.3750  281.754   12.900  306.129   19.403  262.446   17.269  151.956   4.8895  140.779   4.6972 11.17659 6.780161 
1 1 1    4  -15   20 o   57.860   3.7707   44.383   5.6664   55.467   8.5205   35.594   7.5874   64.326   5.1143   51.246   5.7698 13.07999 7.710133 
1 1 1    4  -15   21 o   82.759   3.3778   90.435   7.3003   91.005   10.523   89.907   10.136   82.374   4.9140   81.942   4.7572 0.4322128 6.839428 
1 1 1    4  -15   22 o   97.386   3.2645  125.369   8.3024  131.576   12.073  119.799   11.436   99.139   4.6629   94.616   4.6283 4.523582 6.569913 
1 1 1    4  -15   23 o   92.502   3.2479  113.332   7.8460  111.020   10.967  115.755   11.229   90.779   4.6417   92.809   4.6330 -2.030060 6.558197 
1 1 1    4  -15   24 o   17.665   6.2808   3.9003   3.6426   3.3026   5.0114   4.5697   5.3037   18.324   7.1858   19.854   7.4923 -1.529804 10.38123 
1 1 1    4  -15   25 o   40.763   3.9719   22.557   4.1745   21.242   5.6046   24.194   6.2564   38.786   5.7036   41.292   5.9755 -2.506077 8.260579 
1 1 1    4  -15   26 o   40.748   3.8420   22.583   4.0402   20.273   5.1590   26.247   6.4972   37.886   5.3641   42.826   5.9718 -4.939144 8.027229 
1 1 1    4  -15   27 o   22.726   5.6491   7.5705   3.3382   7.9718   4.5365   7.0965   4.9300   22.998   6.9586   21.913   7.3284 1.085873 10.10584 
1 1 1    4  -15   28 o   19.083   5.8209   5.3519   3.1650   0.8738   4.1454   11.611   4.9007   14.530   6.1969   27.408   6.8623 -12.87840 9.246164 
1 1 1    4  -15   29 o   27.582   4.9185   10.976   3.4129   13.041   4.8719   8.9862   4.7826   29.138   6.5603   23.892   7.1261 5.246897 9.686023 
1 1 1    4  -14    0 o  162.416   3.3171  345.430   14.069  355.231   19.808  335.450   19.988  164.485   4.6112  159.805   4.7893 4.679810 6.648399 
1 1 1    4  -14    1 o   53.526   4.0666   37.780   5.6420   43.861   7.8115   31.149   8.1577   57.522   5.2582   48.131   6.6694 9.391232 8.492917 
1 1 1    4  -14    2 o   95.516   3.2454  119.438   8.0954  115.498   10.894  124.298   12.098   93.820   4.4461   97.294   4.7614 -3.473694 6.514493 
1 1 1    4  -14    3 o   92.368   3.2704  111.698   7.8889  116.490   10.856  106.335   11.484   94.228   4.4116   89.844   4.9130 4.383430 6.602976 
1 1 1    4  -14    4 o   96.085   3.2069  120.857   8.0471  130.518   11.206  110.572   11.563   99.750   4.3019   91.630   4.8492 8.120033 6.482356 
1 1 1    4  -14    5 o   54.631   3.7971   39.299   5.3837   38.136   7.3147   40.673   7.9526   53.599   5.2949   55.321   5.5808 -1.722363 7.692958 
1 1 1    4  -14    6 o  170.792   3.3261  381.970   14.835  371.945   20.200  393.710   21.860  168.319   4.5953  173.124   4.8349 -4.804916 6.670350 
1 1 1    4  -14    7 o   69.451   3.5386   63.353   6.3967   63.550   8.6215   63.113   9.5409   69.392   4.7868   69.063   5.3312 0.3286972 7.164869 
1 1 1    4  -14    8 o   68.658   3.4905   61.913   6.2380   59.860   8.5857   64.209   9.0786   67.311   4.9182   69.710   5.0205 -2.398689 7.028147 
1 1 1    4  -14    9 o   75.003   4.6408   74.173   9.0454   74.173   9.0454   0.0000   0.0000   75.003   4.6408  ?   ?  0.000000 4.640814 
1 1 1    4  -14   10 o   75.054   3.3719   73.795   6.6091   72.718   9.2305   74.928   9.4674   74.230   4.7871   75.346   4.8370 -1.116051 6.805377 
1 1 1    4  -14   11 o   47.485   3.9725   29.788   4.8810   26.913   6.6633   33.118   7.1702   44.803   5.8332   49.818   5.6088 -5.015030 8.092270 
1 1 1    4  -14   12 f   81.884   3.2197   87.838   6.8850   83.682   9.6360   92.172   9.8410   79.649   4.6528   83.627   4.5229 -3.977974 6.488829 
1 1 1    4  -14   13 o  101.511   3.1550  134.993   8.3638  131.815   11.775  138.229   11.882  100.140   4.5026  102.557   4.4365 -2.417221 6.321018 
1 1 1    4  -14   14 o  162.254   3.3143  345.045   14.044  359.628   20.395  331.896   19.366  165.329   4.7238  158.841   4.6687 6.488449 6.641573 
1 1 1    4  -14   15 o   83.171   3.2524   90.665   7.0642   81.702   9.8327  100.227   10.156   78.634   4.8113   87.189   4.4753 -8.554214 6.570906 
1 1 1    4  -14   16 o  189.875   3.4832  472.924   17.272  494.924   25.277  453.655   23.656  193.774   4.9950  185.558   4.8817 8.215637 6.984324 
1 1 1    4  -14   17 o   70.393   3.4424   65.025   6.3284   60.613   8.8798   69.579   9.0213   67.584   5.0680   72.495   4.7921 -4.910194 6.974837 
1 1 1    4  -14   18 f  139.973   3.2867  257.128   12.014  249.603   16.869  264.873   17.115  137.549   4.6962  141.716   4.6244 -4.166855 6.590858 
1 1 1    4  -14   19 o   10.217   4.8710  -4.6918   3.6045  -4.4428   4.9969  -4.9618   5.2044   13.001   6.0524   13.090   6.1213 -0.8881474E-01 8.608226 
1 1 1    4  -14   20 o   30.189   5.5472   12.489   4.2123   11.543   5.8733   13.492   6.0445   28.710   7.6824   31.006   7.5380 -2.296139 10.76292 
1 1 1    4  -14   21 o   64.400   3.4740   54.813   5.8210   60.641   8.5783   49.838   7.9248   67.355   4.9107   60.996   5.0196 6.359138 7.022196 
1 1 1    4  -14   22 o   13.533   5.7186   0.3484   3.4753  -1.7184   4.6502   2.9632   5.2305   13.920   6.2281   18.565   7.3217 -4.644575 9.612321 
1 1 1    4  -14   23 o   61.670   3.4888   50.514   5.5957   39.439   7.4488   64.860   8.4778   53.826   5.3708   69.447   4.7022 -15.62110 7.138388 
1 1 1    4  -14   24 o   17.739   6.0051   4.0855   3.3107   8.6384   4.5678  -0.9532   4.8053   24.549   6.8597   14.585   6.4391 9.963341 9.408378 
1 1 1    4  -14   25 o   21.348   5.8136   6.5013   3.3287   10.638   4.6263   2.0605   4.7931   27.059   6.6047   16.890   6.8874 10.16921 9.542433 
1 1 1    4  -14   26 o   22.494   5.4721   7.2616   3.1839   7.6793   4.3006   6.7550   4.7361   22.928   6.7371   21.786   7.1788 1.142807 9.844967 
1 1 1    4  -14   27 f   39.636   3.7683   21.355   3.8537   18.070   5.0603   25.891   5.9463   35.583   5.6331   42.824   5.4398 -7.240746 7.830881 
1 1 1    4  -14   28 o   27.793   4.9046   11.008   3.4297   9.4605   4.5454   13.054   5.2262   24.922   6.7963   29.234   6.9477 -4.312366 9.719082 
1 1 1    4  -14   29 o   40.404   3.9217   22.525   4.0859   23.196   5.6933   21.813   5.8674   39.940   5.6133   38.410   6.0494 1.529774 8.252556 
1 1 1    4  -13    0 o   18.497   7.0037   3.2230   4.6445   4.0713   6.1887   2.1291   7.0276   21.114   8.0631   20.468   8.3422 0.6461277 11.60199 
1 1 1    4  -13    1 o  133.828   3.1777  234.289   11.106  232.180   15.272  236.656   16.180  133.114   4.3931  134.367   4.6109 -1.253235 6.368701 
1 1 1    4  -13    2 o  197.262   3.4742  509.187   17.898  501.861   24.699  517.287   25.971  195.642   4.8342  198.596   5.0075 -2.954147 6.960171 
1 1 1    4  -13    3 o  117.603   3.1545  180.911   9.6881  195.917   13.846  166.519   13.560  122.288   4.3356  112.716   4.6067 9.571770 6.326094 
1 1 1    4  -13    4 o   40.664   4.7389   21.969   4.9380   16.866   6.4086   29.426   7.7472   35.145   7.2237   46.857   6.5067 -11.71132 9.722126 
1 1 1    4  -13    5 o   83.251   4.7570   91.171   10.299   0.0000   0.0000   91.171   10.299  ?   ?    83.251   4.7570 0.000000 4.757025 
1 1 1    4  -13    6 o   77.418   3.2894   78.427   6.6505   82.455   9.1689   73.955   9.6609   79.188   4.4517   74.916   4.9662 4.272552 6.669361 
1 1 1    4  -13    7 o  141.780   3.1212  263.009   11.557  252.570   15.705  275.339   17.067  138.809   4.3322  144.907   4.5100 -6.098267 6.253707 
1 1 1    4  -13    8 o  129.256   4.3855  219.081   14.803   0.0000   0.0000  219.081   14.803  ?   ?   129.256   4.3855 0.000000 4.385495 
1 1 1    4  -13    9 o  154.739   3.1831  313.404   12.863  311.599   17.958  315.305   18.433  154.115   4.4619  155.013   4.5535 -0.8985748 6.375139 
1 1 1    4  -13   10 o  105.518   4.3691  146.085   12.040   0.0000   0.0000  146.085   12.040  ?   ?   105.518   4.3691 0.000000 4.369139 
1 1 1    4  -13   11 o   44.556   3.9126   26.225   4.5065   26.928   6.2276   25.452   6.5294   44.921   5.4180   43.567   5.8898 1.354061 8.002788 
1 1 1    4  -13   12 o  183.517   3.3396  441.115   16.005  448.686   22.943  433.936   22.339  184.794   4.7541  181.742   4.7067 3.051575 6.689867 
1 1 1    4  -13   13 f  120.182   3.0412  189.120   9.5452  201.257   14.084  178.810   12.981  123.800   4.3562  116.707   4.2592 7.093651 6.092392 
1 1 1    4  -13   14 o  173.175   3.3102  392.925   14.970  407.698   21.700  379.509   20.679  176.094   4.7187  169.911   4.6604 6.182663 6.632099 
1 1 1    4  -13   15 o   17.855   6.3442   3.6469   3.7159   4.1694   5.2834   3.1354   5.2272   20.154   7.5033   19.052   7.3754 1.101830 10.52124 
1 1 1    4  -13   16 o  149.621   3.1991  293.336   12.500  297.284   17.986  289.647   17.384  150.349   4.5809  148.427   4.4848 1.922012 6.410771 
1 1 1    4  -13   17 o   43.627   4.0459   25.210   4.5571   30.371   6.7833   20.965   6.1523   47.650   5.5554   39.341   6.1930 8.309452 8.319571 
1 1 1    4  -13   18 o  140.854   3.1929  260.131   11.745  255.059   16.431  265.430   16.794  139.187   4.5204  141.986   4.5292 -2.799210 6.399065 
1 1 1    4  -13   19 o   83.424   3.2115   91.305   6.9966  102.380   10.343   81.961   9.5003   88.026   4.5144   78.707   4.6426 9.319023 6.475579 
1 1 1    4  -13   20 o  126.803   3.1896  211.071   10.562  221.361   15.414  201.962   14.502  129.501   4.5577  123.716   4.4887 5.784279 6.396926 
1 1 1    4  -13   21 o   65.459   3.3753   56.493   5.7503   48.498   7.7872   66.080   8.5274   60.282   4.9915   70.517   4.6567 -10.23536 6.826401 
1 1 1    4  -13   22 o  110.906   3.1203  161.851   9.0374  172.930   13.298  152.343   12.319  114.184   4.4596  107.193   4.4008 6.990250 6.265375 
1 1 1    4  -13   23 o   36.105   4.4131   17.593   4.0745   15.358   5.5464   20.212   6.0052   33.042   6.6577   38.174   6.2394 -5.131058 9.124423 
1 1 1    4  -13   24 o   17.510   5.9067   3.9480   3.2029   4.1233   4.2475   3.7170   4.8765   18.658   6.7642   18.822   7.1646 -0.1640472 9.853234 
1 1 1    4  -13   25 o   21.555   5.8093   6.5777   3.3442   12.263   4.8717   1.5110   4.5989   29.244   6.5427   16.238   6.6981 13.00583 9.363297 
1 1 1    4  -13   26 o   31.047   4.5392   13.284   3.5717   10.645   4.9214   16.221   5.1916   26.931   6.9506   33.721   6.1208 -6.790224 9.261415 
1 1 1    4  -13   27 o   38.315   4.0171   20.013   3.9598   21.912   5.4093   17.820   5.8123   39.481   5.3870   34.925   6.6148 4.555595 8.530848 
1 1 1    4  -13   28 o   46.756   3.5748   29.591   4.3319   28.337   5.9320   31.024   6.3409   44.917   5.1500   46.949   5.2622 -2.031723 7.363004 
1 1 1    4  -13   29 o   35.794   4.1356   17.753   3.7946   16.432   5.2051   19.250   5.5438   33.273   6.2188   36.161   6.0867 -2.887348 8.701775 
1 1 1    4  -13   30 o   54.615   4.8146   42.068   6.7967   0.0000   0.0000   42.068   6.7967  ?   ?    54.615   4.8146 0.000000 4.814588 
1 1 1    4  -12    0 o  169.017   3.2667  373.526   14.419  377.575   20.161  369.285   20.630  169.822   4.5460  167.931   4.7042 1.890411 6.541786 
1 1 1    4  -12    1 o  101.867   3.1412  135.661   8.3565  138.876   11.617  132.215   12.029  103.010   4.3185  100.495   4.5834 2.515167 6.297421 
1 1 1    4  -12    2 o  134.909   3.1442  237.940   11.078  230.555   15.154  246.414   16.234  132.725   4.3720  137.203   4.5307 -4.477203 6.296182 
1 1 1    4  -12    3 o  204.778   3.4729  548.362   18.573  539.585   25.607  558.105   26.978  202.994   4.8304  206.427   5.0044 -3.432968 6.955320 
1 1 1    4  -12    4 f  144.147   4.3326  271.949   16.310  271.949   16.310   0.0000   0.0000  144.147   4.3326  ?   ?  0.000000 4.332613 
1 1 1    4  -12    5 o   22.064   6.9495   6.3093   4.4700   10.788   6.1582   1.3220   6.4987   28.259   7.9891   19.229   7.9498 9.029612 11.27051 
1 1 1    4  -12    6 f  288.632   4.1991  1090.47   31.651  1090.91   44.620  1090.03   44.905  288.341   5.9255  288.215   5.9660 0.1265564 8.408628 
1 1 1    4  -12    7 o   86.352   3.1446   97.512   7.0915  101.314   10.072   93.773   9.9865   87.958   4.3847   84.492   4.5426 3.466400 6.313517 
1 1 1    4  -12    8 o  154.746   3.1462  313.190   12.715  319.806   18.064  306.693   17.899  156.247   4.4270  153.005   4.4796 3.242737 6.298042 
1 1 1    4  -12    9 o   92.595   3.0236  112.143   7.3116  114.541   10.453  109.845   10.231   93.502   4.2806   91.565   4.2786 1.936935 6.052302 
1 1 1    4  -12   10 o  192.276   4.7627  484.981   23.915  484.981   23.915   0.0000   0.0000  192.276   4.7627  ?   ?  0.000000 4.762717 
1 1 1    4  -12   11 o  175.069   3.2538  401.165   14.876  414.949   21.547  388.610   20.564  177.831   4.6395  172.106   4.5753 5.725082 6.516007 
1 1 1    4  -12   12 o  132.102   3.0671  228.398   10.581  238.777   15.274  218.822   14.672  134.914   4.3352  129.152   4.3500 5.762253 6.141417 
1 1 1    4  -12   13 o  179.426   3.3194  421.582   15.554  460.459   23.340  390.523   20.861  187.231   4.7733  172.456   4.6320 14.77425 6.651311 
1 1 1    4  -12   14 o  185.961   3.3414  452.965   16.227  434.827   22.229  473.660   23.744  181.928   4.6787  189.850   4.7891 -7.922302 6.695165 
1 1 1    4  -12   15 o   49.181   3.6754   31.885   4.6864   27.095   6.4397   37.278   6.8329   45.006   5.6001   53.004   4.9952 -7.998474 7.504252 
1 1 1    4  -12   16 o  156.107   3.1979  319.232   13.037  320.515   18.643  318.003   18.239  156.159   4.5714  155.564   4.4894 0.5949707 6.407248 
1 1 1    4  -12   17 o  118.456   3.0843  183.803   9.5414  186.803   13.723  180.995   13.276  119.223   4.4075  117.368   4.3312 1.855011 6.179398 
1 1 1    4  -12   18 o  214.933   3.6189  606.015   20.313  614.224   29.121  598.237   28.348  215.866   5.1657  213.066   5.0946 2.800552 7.255298 
1 1 1    4  -12   19 o  106.197   3.0673  147.817   8.5069  145.412   12.040  150.215   12.021  105.124   4.3856  106.860   4.3076 -1.736198 6.147285 
1 1 1    4  -12   20 o   70.782   3.1975   65.724   5.9105   63.971   8.2666   67.558   8.4541   69.517   4.5791   71.453   4.5543 -1.935905 6.458332 
1 1 1    4  -12   21 o   40.658   4.1492   22.002   4.3438   20.576   6.1989   23.378   6.0887   38.814   6.3340   41.574   5.7630 -2.759468 8.563415 
1 1 1    4  -12   22 o   67.931   3.2788   60.674   5.8166   53.191   7.9614   69.241   8.5188   63.165   4.8638   72.203   4.5409 -9.038357 6.654049 
1 1 1    4  -12   23 o   27.901   5.2932   10.728   3.7157   11.198   5.1929   10.235   5.3190   28.159   7.0713   26.937   7.3546 1.222412 10.20261 
1 1 1    4  -12   24 o   13.684   5.4703   1.3391   2.9570   0.9655   4.1054   1.7419   4.2628   15.152   6.2958   16.131   6.5256 -0.9793310 9.067536 
1 1 1    4  -12   25 o   39.526   3.9585   20.997   4.0312   26.160   6.0183   16.795   5.4291   43.675   5.3909   34.567   6.2440 9.108864 8.249174 
1 1 1    4  -12   26 o   41.348   3.7938   23.005   4.0508   20.499   5.5772   25.803   5.8933   38.282   5.7568   43.218   5.3348 -4.935444 7.848608 
1 1 1    4  -12   27 o   37.884   4.0425   19.516   3.9377   19.286   5.3872   19.779   5.7699   36.927   5.7755   37.223   6.1505 -0.2953148 8.437132 
1 1 1    4  -12   28 o   28.578   4.8355   11.472   3.4801   9.1250   4.6036   14.603   5.3163   24.749   6.8762   31.448   6.6794 -6.699078 9.586267 
1 1 1    4  -12   29 o   25.341   5.0873   9.2252   3.2497   8.2766   4.3215   10.460   4.9299   23.425   6.7165   26.142   7.0567 -2.716969 9.742132 
1 1 1    4  -12   30 o   47.120   3.7688   30.418   4.5988   27.751   6.4130   33.242   6.5984   43.673   5.7637   48.184   5.3332 -4.511192 7.852647 
1 1 1    4  -11    0 o  475.215   6.1469  2958.38   76.286  3026.02  110.401  2896.57  105.533  479.797   8.8109  469.494   8.6072 10.30316 12.31729 
1 1 1    4  -11    1 o  280.158   4.1126  1026.32   30.090  1012.68   41.803  1040.98   43.345  278.103   5.7559  281.944   5.8868 -3.841736 8.233153 
1 1 1    4  -11    2 o  198.593   3.4311  515.480   17.794  522.193   25.128  508.727   25.203  199.788   4.8160  197.189   4.8941 2.599167 6.866322 
1 1 1    4  -11    3 o  190.455   4.7159  474.514   23.456  474.514   23.456   0.0000   0.0000  190.455   4.7159  ?   ?  0.000000 4.715946 
1 1 1    4  -11    4 o  236.793   3.7120  733.010   22.955  725.110   31.883  741.514   33.076  235.383   5.1866  238.016   5.3213 -2.633392 7.430820 
1 1 1    4  -11    5 o  145.363   3.0943  276.146   11.746  277.163   16.453  275.088   16.776  145.571   4.3278  145.019   4.4296 0.5516815 6.192847 
1 1 1    4  -11    6 o  138.643   3.0499  251.216   11.043  238.866   15.045  265.641   16.260  135.135   4.2631  142.501   4.3692 -7.366302 6.104408 
1 1 1    4  -11    7 o  260.241   3.8960  885.759   26.478  897.548   37.827  874.433   37.077  261.753   5.5337  258.367   5.4950 3.386688 7.798506 
1 1 1    4  -11    8 o  167.807   3.1602  368.133   13.849  360.707   19.271  376.064   19.917  166.010   4.4450  169.502   4.4993 -3.492233 6.324705 
1 1 1    4  -11    9 f  124.520   2.9890  202.709   9.7199  206.197   13.807  199.282   13.686  125.512   4.2124  123.387   4.2472 2.125076 5.981886 
1 1 1    4  -11   10 f  106.075   4.3048  147.348   11.925  147.348   11.925   0.0000   0.0000  106.075   4.3048  ?   ?  0.000000 4.304786 
1 1 1    4  -11   11 o  164.698   3.7550  355.095   16.150  405.866   32.299  338.170   18.649  175.516   7.0466  160.643   4.4454 14.87395 8.331635 
1 1 1    4  -11   12 o  219.352   3.5819  629.941   20.519  649.625   29.771  612.130   28.319  222.443   5.1249  215.952   5.0214 6.491425 7.174907 
1 1 1    4  -11   13 o   51.676   3.4237   35.116   4.5942   39.880   6.6337   30.725   6.3688   54.930   4.6686   48.090   5.1513 6.839458 6.952148 
1 1 1    4  -11   14 o  128.842   2.9991  217.248   10.091  211.215   14.027  223.721   14.528  126.899   4.2327  130.598   4.2598 -3.699043 6.005079 
1 1 1    4  -11   15 o  113.166   2.9594  167.619   8.7461  185.851   13.078  152.866   11.764  119.018   4.2075  107.945   4.1732 11.07314 5.926046 
1 1 1    4  -11   16 o   92.861   2.9410  112.882   7.1321   97.925   9.5603  131.653   10.710   86.374   4.2383  100.167   4.0942 -13.79332 5.892899 
1 1 1    4  -11   17 o  150.263   3.1214  295.716   12.249  298.141   17.533  293.404   17.119  150.643   4.4567  149.456   4.3860 1.187271 6.252952 
1 1 1    4  -11   18 o  125.544   3.0191  206.421   9.8985  207.197   14.109  205.668   13.891  125.587   4.3017  125.132   4.2509 0.4554520 6.047732 
1 1 1    4  -11   19 o  126.492   3.0651  209.624   10.125  223.905   14.881  197.314   13.817  130.506   4.3663  122.521   4.3182 7.985344 6.140943 
1 1 1    4  -11   20 o  112.468   3.0734  165.803   9.0270  163.611   12.822  167.957   12.711  111.497   4.4036  112.987   4.3077 -1.490166 6.160167 
1 1 1    4  -11   21 o  108.898   3.0662  155.519   8.7198  169.450   13.012  144.164   11.748  113.412   4.3934  104.628   4.2995 8.783920 6.147130 
1 1 1    4  -11   22 o  154.400   3.2273  313.083   13.013  328.287   19.101  299.914   17.777  157.621   4.6402  150.703   4.5170 6.918854 6.475704 
1 1 1    4  -11   23 f   61.559   3.2890   49.999   5.2684   48.047   7.5059   51.896   7.3967   59.982   4.8327   62.424   4.5690 -2.442211 6.650605 
1 1 1    4  -11   24 o   61.700   3.2821   50.342   5.2695   47.462   7.4250   53.266   7.4797   59.470   4.8224   63.106   4.5695 -3.636745 6.643444 
1 1 1    4  -11   25 o   12.816   5.3145   0.6693   2.9169   1.8856   4.1024  -0.5744   4.1483   16.024   6.4299   13.866   6.0561 2.158468 8.832895 
1 1 1    4  -11   26 o   27.614   4.9000   10.560   3.4042   13.364   4.7439   7.5831   4.8880   30.735   6.1253   23.214   7.2599 7.521297 9.498708 
1 1 1    4  -11   27 o   33.854   4.1827   15.622   3.6193   12.622   4.8422   19.419   5.4481   29.557   6.4540   37.143   5.8068 -7.585409 8.681765 
1 1 1    4  -11   28 o   77.630   3.1127   80.262   6.3104   71.757   8.4193   91.165   9.5325   72.534   4.4664   81.774   4.4808 -9.240013 6.326658 
1 1 1    4  -11   29 o   40.336   5.8251   23.328   5.9582   0.0000   0.0000   23.328   5.9582  ?   ?    40.336   5.8251 0.000000 5.825076 
1 1 1    4  -11   30 o   26.011   5.1753   9.7866   3.3918   8.5776   4.8190   10.974   4.7749   23.598   7.1791   26.757   6.8147 -3.158350 9.898506 
1 1 1    4  -10    0 o  252.223   3.8229  831.479   25.181  848.385   35.995  815.275   35.239  254.652   5.4125  249.634   5.4054 5.017944 7.649415 
1 1 1    4  -10    1 o  121.026   3.1054  191.378   9.8149  205.198   14.029  178.129   13.737  125.285   4.2877  116.722   4.5064 8.562820 6.220335 
1 1 1    4  -10    2 o  416.370   5.4803  2268.05   59.590  2302.59   85.512  2235.45   83.086  419.115   7.8127  412.981   7.7038 6.133484 10.97210 
1 1 1    4  -10    3 o  314.200   4.4127  1290.68   36.208  1306.93   51.702  1275.04   50.724  315.971   6.2657  312.098   6.2234 3.872467 8.831147 
1 1 1    4  -10    4 o  161.509   4.4668  341.057   18.841  341.057   18.841   0.0000   0.0000  161.509   4.4668  ?   ?  0.000000 4.466850 
1 1 1    4  -10    5 o   96.653   4.2273  122.130   10.670  122.130   10.670   0.0000   0.0000   96.653   4.2273  ?   ?  0.000000 4.227250 
1 1 1    4  -10    6 o  195.422   3.3557  499.067   17.126  498.888   24.172  499.248   24.268  195.309   4.7391  195.378   4.7562 -0.6944275E-01 6.714191 
1 1 1    4  -10    7 o  169.200   3.1573  374.108   13.951  378.093   19.869  370.233   19.594  170.033   4.4747  168.257   4.4591 1.775650 6.317132 
1 1 1    4  -10    8 o  201.514   4.7994  531.286   25.257  531.286   25.257   0.0000   0.0000  201.514   4.7994  ?   ?  0.000000 4.799415 
1 1 1    4  -10    9 o  175.693   3.2165  403.479   14.758  397.930   20.619  409.308   21.133  174.393   4.5274  176.864   4.5754 -2.471664 6.436761 
1 1 1    4  -10   10 o  269.798   3.9953  952.272   28.150  948.617   39.734  955.956   39.888  269.026   5.6555  270.065   5.6557 -1.038666 7.998189 
1 1 1    4  -10   11 o  236.064   5.2637  730.480   32.450  730.480   32.450   0.0000   0.0000  236.064   5.2637  ?   ?  0.000000 5.263711 
1 1 1    4  -10   12 o   64.169   4.5969   54.229   7.6523   0.0000   0.0000   54.229   7.6523  ?   ?    64.169   4.5969 0.000000 4.596876 
1 1 1    4  -10   13 f  168.601   3.1703  371.913   13.959  386.112   20.378  359.360   19.160  171.610   4.5469  165.575   4.4311 6.034805 6.348915 
1 1 1    4  -10   14 f   32.967   4.3494   14.497   3.6532   12.289   5.0429   16.934   5.2995   29.954   6.6226   35.401   5.9428 -5.447527 8.898084 
1 1 1    4  -10   15 o   33.150   4.3304   14.657   3.6593   14.356   5.1806   14.958   5.1696   32.452   6.3403   33.166   6.1964 -0.7145195 8.865335 
1 1 1    4  -10   16 o  110.395   2.9690  159.510   8.5596  167.180   12.506  152.751   11.740  112.880   4.2424  107.908   4.1662 4.971848 5.945962 
1 1 1    4  -10   17 o   69.697   3.0761   63.602   5.5989   70.535   8.1546   57.418   7.7010   73.180   4.2856   65.969   4.4968 7.210701 6.211917 
1 1 1    4  -10   18 o   66.367   3.0599   57.679   5.3034   62.055   7.7079   53.745   7.3082   68.606   4.3242   63.815   4.4124 4.791786 6.178006 
1 1 1    4  -10   19 o  127.287   3.0214  212.197   10.043  199.463   13.881  226.185   14.549  123.218   4.3138  131.225   4.2456 -8.006775 6.052567 
1 1 1    4  -10   20 o  106.275   2.9945  147.964   8.3109  140.883   11.737  155.083   11.770  103.515   4.3417  108.639   4.1485 -5.124062 6.005063 
1 1 1    4  -10   21 o   96.029   3.0047  120.874   7.5351  117.412   10.671  124.317   10.641   94.449   4.3264   97.210   4.1916 -2.761108 6.023925 
1 1 1    4  -10   22 o   86.212   3.0311   97.492   6.8243  102.606   9.9700   92.984   9.3609   88.236   4.3267   83.898   4.2867 4.338043 6.090635 
1 1 1    4  -10   23 o   51.648   3.4814   35.244   4.6684   36.788   6.6657   33.758   6.5402   52.473   4.9218   50.215   5.0561 2.257805 7.056082 
1 1 1    4  -10   24 o   87.192   3.0303  100.010   6.9001   93.642   9.6546  106.659   9.8654   83.911   4.4214   89.736   4.2097 -5.825676 6.104929 
1 1 1    4  -10   25 o   30.601   4.4693   12.721   3.4664   14.135   4.8838   11.285   4.9208   31.822   6.0987   28.212   6.7661 3.610704 9.109018 
1 1 1    4  -10   26 o   12.987   5.2484   1.0868   2.7545   3.4026   3.7311  -1.6872   4.0836   17.247   6.3263   12.886   5.7955 4.360382 8.579589 
1 1 1    4  -10   27 o   55.143   3.2874   40.514   4.7126   34.260   6.3506   48.180   7.0304   50.066   4.9207   59.625   4.5493 -9.559490 6.701482 
1 1 1    4  -10   28 o   54.911   3.3340   40.341   4.7584   40.023   6.7097   40.663   6.7491   54.003   4.8079   54.443   4.7959 -0.4397812 6.790908 
1 1 1    4  -10   29 o   45.355   3.6499   27.822   4.2866   31.575   6.1523   24.280   5.9759   47.631   5.0216   41.354   5.6837 6.276966 7.584243 
1 1 1    4  -10   30 o   11.617   5.0145   0.0458   2.7760  -2.9646   3.6741   4.0507   4.2377   11.015   5.1483   17.944   6.7121 -6.929466 8.459188 
1 1 1    4  -10   31 o   19.060   6.1981   5.2969   3.5348   5.6645   5.0382   4.9405   4.9607   20.076   7.3533   19.263   7.2510 0.8133240 10.32707 
1 1 1    4   -9    0 o  122.611   3.9908  196.476   12.779  196.476   12.779   0.0000   0.0000  122.611   3.9908  ?   ?  0.000000 3.990839 
1 1 1    4   -9    1 o  370.254   4.9501  1792.45   47.864  1787.38   67.255  1797.65   68.133  369.487   6.9700  370.536   7.0410 -1.049103 9.907442 
1 1 1    4   -9    2 o  301.913   4.2389  1191.39   33.422  1221.12   48.319  1164.12   46.279  305.501   6.0563  298.297   5.9407 7.204010 8.483567 
1 1 1    4   -9    3 o  112.202   2.8225  164.460   8.2705  165.623   11.560  163.239   11.837  112.576   3.9321  111.759   4.0558 0.8160782 5.648931 
1 1 1    4   -9    4 o  237.436   3.6097  736.667   22.383  738.398   31.680  734.941   31.629  237.629   5.1049  237.072   5.1086 0.5572205 7.222095 
1 1 1    4   -9    5 o  217.197   3.4490  616.407   19.563  624.531   27.977  608.634   27.367  218.548   4.9018  215.752   4.8571 2.796692 6.900633 
1 1 1    4   -9    6 o  400.250   5.2832  2095.28   55.223  2135.19   79.695  2058.42   76.591  403.697   7.5593  396.401   7.3986 7.296021 10.57747 
1 1 1    4   -9    7 o  419.835   5.5046  2305.91   60.353  2274.80   84.025  2339.06   86.744  416.614   7.7229  422.428   7.8631 -5.814453 11.02140 
1 1 1    4   -9    8 o  117.865   2.9063  181.503   8.9459  186.724   12.756  176.449   12.550  119.515   4.0868  116.179   4.1363 3.336395 5.814702 
1 1 1    4   -9    9 o  369.569   4.9811  1786.76   48.075  1791.70   68.174  1781.88   67.803  369.730   7.0605  368.719   7.0414 1.011841 9.971588 
1 1 1    4   -9   10 o  173.370   4.5339  393.190   20.528   0.0000   0.0000  393.190   20.528  ?   ?   173.370   4.5339 0.000000 4.533901 
1 1 1    4   -9   11 o  189.572   3.2943  469.808   16.309  492.054   23.806  450.133   22.389  193.890   4.7015  185.454   4.6227 8.435837 6.593500 
1 1 1    4   -9   12 o   45.371   3.6208   27.098   4.2545   21.973   6.1767   31.724   5.8688   40.489   6.0251   49.003   4.6413 -8.514046 7.605536 
1 1 1    4   -9   13 o   66.904   3.0635   58.537   5.3526   66.210   7.8193   51.771   7.3427   70.980   4.2377   62.703   4.5143 8.277031 6.191655 
1 1 1    4   -9   14 o  130.895   2.9294  224.098   10.014  224.175   14.149  224.022   14.174  130.809   4.1418  130.763   4.1506 0.4556274E-01 5.863636 
1 1 1    4   -9   15 o   39.089   3.8254   20.207   3.8550   14.951   5.3645   25.821   5.5435   33.131   6.4321   44.082   4.8982 -10.95161 8.084809 
1 1 1    4   -9   16 o  163.498   3.1552  349.905   13.472  358.911   19.374  341.475   18.746  165.382   4.4858  161.322   4.4496 4.060883 6.318387 
1 1 1    4   -9   17 o   58.665   3.1560   45.190   4.8173   50.552   7.0445   40.480   6.6023   61.906   4.3857   55.330   4.6112 6.576420 6.363801 
1 1 1    4   -9   18 o  231.145   3.6873  700.426   22.258  701.831   31.591  699.042   31.365  230.911   5.2388  230.461   5.2114 0.4496613 7.389404 
1 1 1    4   -9   19 o  126.863   3.0136  210.747   9.9842  206.513   14.075  215.034   14.165  125.400   4.2979  127.971   4.2385 -2.571030 6.036295 
1 1 1    4   -9   20 o  154.174   3.1236  311.395   12.577  304.757   17.698  318.165   17.875  152.265   4.4508  155.590   4.3991 -3.325409 6.257968 
1 1 1    4   -9   21 o   58.940   3.1806   45.671   4.8776   46.685   6.9931   44.710   6.8067   59.386   4.5436   58.113   4.5206 1.272472 6.409385 
1 1 1    4   -9   22 o   41.751   3.7738   23.090   4.0703   20.917   5.6638   25.411   5.8535   39.355   5.6747   43.543   5.2538 -4.187740 7.733347 
1 1 1    4   -9   23 o   93.553   2.9919  114.838   7.3096  116.957   10.568  112.896   10.121   94.170   4.2974   92.543   4.1877 1.626312 6.000352 
1 1 1    4   -9   24 o   49.813   3.5763   32.857   4.6213   36.740   6.7692   29.467   6.3244   52.354   5.0123   46.769   5.2699 5.584328 7.272867 
1 1 1    4   -9   25 o   28.095   4.8738   10.818   3.4463   16.221   4.9848   5.8701   4.7700   34.292   5.7712   21.285   7.2081 13.00678 9.233831 
1 1 1    4   -9   26 o   44.454   3.5004   26.318   4.0308   24.738   5.7513   27.843   5.6507   42.560   5.2886   45.338   4.8476 -2.778164 7.174129 
1 1 1    4   -9   27 f   91.945   3.0293  111.836   7.2739  111.539   10.403  112.120   10.174   91.187   4.3685   91.485   4.2586 -0.2977600 6.100796 
1 1 1    4   -9   28 o   73.293   3.1022   71.347   5.9379   68.280   8.3065   74.552   8.4915   70.912   4.5088   74.174   4.4034 -3.261536 6.302367 
1 1 1    4   -9   29 o   46.114   3.6615   28.718   4.3732   30.112   6.0798   27.224   6.2950   46.533   5.0858   43.934   5.6149 2.599163 7.575836 
1 1 1    4   -9   30 o   12.951   5.2103   1.3209   2.7013   2.5751   3.6560  -0.1871   4.0088   15.751   6.1483   13.578   5.9413 2.172934 8.549895 
1 1 1    4   -9   31 o   71.352   4.7665   71.235   8.8307   0.0000   0.0000   71.235   8.8307  ?   ?    71.352   4.7665 0.000000 4.766508 
1 1 1    4   -8    0 o  333.507   4.5338  1453.90   39.488  1473.23   56.480  1435.41   55.230  335.536   6.4455  331.208   6.3853 4.328247 9.072850 
1 1 1    4   -8    1 o  420.777   5.4977  2315.48   60.412  2271.79   83.482  2363.51   87.534  416.483   7.6754  424.771   7.8909 -8.287689 11.00809 
1 1 1    4   -8    2 o  113.104   2.7406  167.105   8.0950  176.568   11.726  158.488   11.189  116.241   3.8628  110.128   3.8904 6.112633 5.482368 
1 1 1    4   -8    3 o  260.363   3.8069  885.812   25.885  864.677   35.808  908.943   37.461  257.147   5.3321  263.640   5.4409 -6.492188 7.618092 
1 1 1    4   -8    5 o  213.643   3.3721  596.336   18.814  603.031   26.852  589.880   26.368  214.776   4.7874  212.423   4.7531 2.353119 6.746236 
1 1 1    4   -8    6 o  151.752   4.1168  300.967   16.315   0.0000   0.0000  300.967   16.315  ?   ?   151.752   4.1168 0.000000 4.116808 
1 1 1    4   -8    7 o  122.594   3.9235  196.412   12.561   0.0000   0.0000  196.412   12.561  ?   ?   122.594   3.9235 0.000000 3.923525 
1 1 1    4   -8    8 o  260.018   3.8283  883.561   25.996  885.325   36.849  881.813   36.679  260.167   5.4235  259.651   5.4092 0.5153503 7.659890 
1 1 1    4   -8    9 o  106.078   2.8095  147.004   7.7831  133.400   10.480  163.738   11.623  101.025   3.9721  111.925   3.9764 -10.89969 5.620454 
1 1 1    4   -8   10 o  227.526   3.5637  676.581   21.175  654.241   29.019  702.025   30.968  223.643   4.9685  231.654   5.1190 -8.010788 7.133714 
1 1 1    4   -8   11 o  137.603   2.9233  247.419   10.505  245.628   14.846  249.215   14.867  137.054   4.1479  138.052   4.1236 -0.9980011 5.848858 
1 1 1    4   -8   12 f  196.870   4.7099  507.277   24.215   0.0000   0.0000  507.277   24.215  ?   ?   196.870   4.7099 0.000000 4.709944 
1 1 1    4   -8   13 o  132.384   2.9310  229.105   10.133  233.438   14.560  225.036   14.111  133.552   4.1746  131.130   4.1207 2.421722 5.865795 
1 1 1    4   -8   14 o  199.901   3.3725  522.771   17.606  527.809   25.215  517.978   24.595  200.666   4.8115  198.800   4.7373 1.865967 6.752234 
1 1 1    4   -8   15 o  170.945   3.1501  382.336   14.063  382.292   19.920  382.380   19.857  170.764   4.4667  170.786   4.4521 -0.2183533E-01 6.306575 
1 1 1    4   -8   16 o  110.304   2.8599  159.171   8.2383  154.121   11.519  164.458   11.787  108.436   4.0678  112.017   4.0291 -3.581284 5.725456 
1 1 1    4   -8   17 o  112.664   2.8753  166.086   8.4599  176.772   12.477  156.994   11.509  116.106   4.1151  109.428   4.0274 6.677979 5.757957 
1 1 1    4   -8   18 o  161.637   3.1240  342.073   13.187  330.485   18.261  354.701   19.063  158.663   4.4071  164.367   4.4411 -5.703354 6.256670 
1 1 1    4   -8   19 o   88.851   4.1061  103.601   9.5276   0.0000   0.0000  103.601   9.5276  ?   ?    88.851   4.1061 0.000000 4.106070 
1 1 1    4   -8   20 o  159.400   3.1584  332.834   13.148  327.759   18.615  337.885   18.572  157.919   4.5137  160.357   4.4348 -2.438721 6.327801 
1 1 1    4   -8   21 o   72.672   2.9567   69.177   5.6114   67.828   7.9459   70.520   7.9256   71.714   4.2619   73.144   4.1664 -1.429977 5.960065 
1 1 1    4   -8   22 o   44.496   3.5007   26.144   4.0350   27.758   5.7901   24.621   5.6260   45.613   4.9397   42.892   5.1241 2.721622 7.117382 
1 1 1    4   -8   23 o   38.082   3.9115   19.278   3.8348   20.287   5.5329   18.346   5.3198   38.724   5.6366   36.767   5.7269 1.956463 8.035445 
1 1 1    4   -8   24 o   37.719   3.7877   18.930   3.6806   14.981   5.0926   23.248   5.3256   32.983   6.1382   41.581   5.0049 -8.598061 7.919978 
1 1 1    4   -8   25 o  111.866   3.0155  164.685   8.8094  174.956   12.990  155.939   11.987  114.828   4.3319  108.447   4.2324 6.380997 6.056312 
1 1 1    4   -8   26 o   30.917   4.3705   12.971   3.4304   14.743   4.9486   11.333   4.7597   32.500   6.0531   28.284   6.5696 4.216759 8.933025 
1 1 1    4   -8   27 o   38.267   3.7743   19.658   3.7227   15.975   5.1231   23.779   5.4187   33.732   6.0373   41.692   5.0819 -7.960831 7.891453 
1 1 1    4   -8   28 o   71.168   3.1254   67.218   5.8088   67.295   8.3026   67.145   8.1299   70.453   4.5366   70.427   4.4430 0.2616882E-01 6.349922 
1 1 1    4   -8   29 o   50.839   3.5285   34.759   4.6557   35.438   6.5624   34.070   6.6060   50.593   5.0337   49.515   5.1856 1.078190 7.226922 
1 1 1    4   -8   30 o   52.763   5.1693   39.004   7.0313   0.0000   0.0000   39.004   7.0313  ?   ?    52.763   5.1693 0.000000 5.169271 
1 1 1    4   -8   31 f   33.898   4.4005   16.067   3.8036   18.929   5.4155   13.280   5.3436   35.904   5.9865   29.324   7.0620 6.579842 9.257967 
1 1 1    4   -7    0 o  200.418   3.2079  524.823   16.790  521.021   23.508  528.781   23.988  199.628   4.5093  201.106   4.5675 -1.477753 6.418407 
1 1 1    4   -7    1 o   76.605   2.5898   76.659   5.1810   83.187   7.4676   70.600   7.1940   79.785   3.5840   73.402   3.7656 6.383163 5.198522 
1 1 1    4   -7    2 o  149.470   2.8445  291.867   11.103  287.475   15.541  296.446   15.868  148.304   4.0128  150.600   4.0347 -2.295227 5.690398 
1 1 1    4   -7    7 o  158.943   4.1226  330.149   17.112  324.858   23.820  335.792   24.599  157.600   5.7876  160.225   5.8790 -2.625931 8.249782 
1 1 1    4   -7    8 o  597.405   7.4973  4673.78  116.969  4606.93  162.473  4745.70  168.532  592.289   10.504  601.066   10.737 -8.777710 15.02021 
1 1 1    4   -7    9 o  144.777   2.8894  273.819   10.925  258.421   14.967  291.378   15.983  140.615   4.0757  149.312   4.0989 -8.696716 5.780300 
1 1 1    4   -7   10 o  445.655   5.7824  2598.66   67.298  2579.96   94.376  2617.99   95.992  443.603   8.1465  446.843   8.2259 -3.239960 11.57722 
1 1 1    4   -7   11 f  283.417   4.0774  1050.08   30.179  1041.55   42.425  1058.83   42.938  282.098   5.7588  284.425   5.7807 -2.327454 8.159656 
1 1 1    4   -7   13 o  155.444   3.0214  315.832   12.265  316.026   17.391  315.639   17.301  155.412   4.2849  155.318   4.2653 0.9379578E-01 6.045974 
1 1 1    4   -7   14 o  222.542   3.5498  647.833   20.630  649.776   29.358  645.938   28.997  222.672   5.0486  222.021   5.0011 0.6509857 7.106271 
1 1 1    4   -7   15 o  114.215   2.8249  170.580   8.4259  160.103   11.606  182.256   12.252  110.571   4.0193  117.977   3.9767 -7.405388 5.654115 
1 1 1    4   -7   16 o  208.715   3.4530  570.265   18.821  569.664   26.750  570.853   26.487  208.333   4.9166  208.562   4.8630 -0.2288971 6.915289 
1 1 1    4   -7   17 o  112.422   2.8899  165.360   8.4846  156.362   11.845  174.840   12.159  109.205   4.1535  115.492   4.0313 -6.286339 5.788168 
1 1 1    4   -7   18 o  168.783   3.1673  372.973   13.961  383.896   20.203  362.990   19.315  171.000   4.5240  166.294   4.4475 4.706039 6.344035 
1 1 1    4   -7   19 o   61.216   2.9979   49.058   4.7926   49.833   6.8144   48.300   6.7417   61.470   4.2715   60.509   4.2942 0.9605141 6.056893 
1 1 1    4   -7   20 o   87.717   2.8874  100.727   6.6143  102.320   9.5191   99.241   9.1972   88.289   4.1285   86.959   4.0499 1.329842 5.783306 
1 1 1    4   -7   21 f   63.911   3.0240   53.501   5.0471   54.374   7.2457   52.679   7.0345   64.179   4.3487   63.176   4.2891 1.003597 6.108011 
1 1 1    4   -7   22 o   76.971   2.9281   77.627   5.8859   75.887   8.3527   79.343   8.2954   75.847   4.2338   77.582   4.1090 -1.735458 5.899930 
1 1 1    4   -7   23 o   42.325   3.6087   23.703   3.9507   23.269   5.6045   24.131   5.5700   41.625   5.2740   42.430   5.1309 -0.8058815 7.358096 
1 1 1    4   -7   24 o   29.003   4.4922   11.366   3.2925   11.557   4.6308   11.170   4.6823   28.877   6.3163   28.359   6.4658 0.5177155 9.038934 
1 1 1    4   -7   25 o  175.459   3.3149  405.518   15.189  389.485   20.920  423.394   22.090  171.218   4.6786  178.475   4.7393 -7.257507 6.659636 
1 1 1    4   -7   26 o   51.102   3.3276   34.624   4.4166   29.249   6.0432   40.786   6.4707   46.475   5.0610   55.141   4.5337 -8.666336 6.794709 
1 1 1    4   -7   27 o   39.015   3.7708   20.409   3.7941   20.902   5.2976   19.889   5.4364   38.994   5.3428   37.905   5.6658 1.088924 7.787595 
1 1 1    4   -7   28 o   49.829   3.4099   33.172   4.4107   33.091   6.0748   33.262   6.4143   49.237   4.7848   49.242   5.0599 -0.4581451E-02 6.963957 
1 1 1    4   -7   29 o   32.506   4.3066   14.519   3.5658   13.377   4.8832   15.824   5.2192   30.343   6.3656   33.117   6.2643 -2.773655 8.930969 
1 1 1    4   -7   30 o   55.625   5.1184   43.170   7.3518   0.0000   0.0000   43.170   7.3518  ?   ?    55.625   5.1184 0.000000 5.118356 
1 1 1    4   -7   31 o   24.974   5.5340   9.1401   3.5143   6.4547   4.7382   12.424   5.2395   20.974   7.1836   28.373   7.0910 -7.398607 10.09385 
1 1 1    4   -6    1 o  138.930   4.0081  252.391   14.542  246.336   20.064  259.091   21.106  137.160   5.6015  140.656   5.7459 -3.496155 8.024478 
1 1 1    4   -6    2 o  106.095   2.5465  147.061   7.0555  143.144   9.8860  151.127   10.073  104.643   3.6176  107.522   3.5872 -2.879250 5.094554 
1 1 1    4   -6    3 o  210.991   3.2815  581.785   18.081  575.211   25.303  588.644   25.847  209.707   4.6203  212.138   4.6655 -2.430923 6.566098 
1 1 1    4   -6    4 o  104.530   2.5711  142.741   7.0185  145.247   9.9983  140.306   9.8547  105.419   3.6317  103.610   3.6421 1.808640 5.143357 
1 1 1    4   -6    5 f   69.911   2.6904   63.849   4.9120   60.972   7.0019   66.637   6.8925   68.187   3.9490   71.310   3.7140 -3.123505 5.421073 
1 1 1    4   -6   11 o  237.728   3.6344  738.553   22.563  767.690   33.041  713.093   30.886  242.266   5.2224  233.504   5.0649 8.761841 7.275113 
1 1 1    4   -6   12 o   91.769   2.8142  110.031   6.7445  114.966   9.7509  105.504   9.3387   93.778   3.9816   89.835   3.9806 3.942162 5.630070 
1 1 1    4   -6   13 o  275.774   5.6629  996.076   40.784   0.0000   0.0000  996.076   40.784  ?   ?   275.774   5.6629 0.000000 5.662932 
1 1 1    4   -6   14 o  247.137   3.7501  798.914   24.203  808.923   34.716  789.447   33.762  248.456   5.3503  245.460   5.2669 2.995804 7.507714 
1 1 1    4   -6   15 o  159.126   3.0475  331.121   12.664  347.206   18.512  316.971   17.363  162.820   4.3535  155.578   4.2734 7.242020 6.100455 
1 1 1    4   -6   16 o  186.748   3.2494  456.332   15.847  468.760   22.953  445.011   21.906  189.068   4.6486  184.232   4.5531 4.835709 6.506931 
1 1 1    4   -6   17 o   94.941   2.7952  117.907   6.9305  119.136   9.8691  116.712   9.7347   95.348   3.9634   94.375   3.9498 0.9736786 5.595492 
1 1 1    4   -6   18 o   76.375   4.0226   76.688   7.9950   0.0000   0.0000   76.688   7.9950  ?   ?    76.375   4.0226 0.000000 4.022567 
1 1 1    4   -6   19 o  119.111   2.8800  185.680   8.9586  173.586   12.319  199.257   13.052  115.031   4.1006  123.249   4.0551 -8.218750 5.767046 
1 1 1    4   -6   20 o   97.079   2.8484  123.359   7.2214  117.697   10.093  129.297   10.336   94.705   4.0811   99.273   3.9868 -4.568520 5.705268 
1 1 1    4   -6   21 o  136.731   2.9916  244.831   10.682  239.538   15.037  250.223   15.178  135.042   4.2639  138.031   4.2106 -2.989090 5.992481 
1 1 1    4   -6   22 o  140.388   3.0343  258.256   11.125  269.600   16.327  248.424   15.199  143.170   4.3667  137.462   4.2339 5.707718 6.082232 
1 1 1    4   -6   23 o   83.366   2.9267   91.095   6.3718   89.503   9.0380   92.669   8.9844   82.361   4.2161   83.930   4.0990 -1.568886 5.880257 
1 1 1    4   -6   24 o   29.180   4.4227   11.484   3.2646   15.819   4.6366   7.2220   4.5972   34.139   5.3786   23.107   7.0081 11.03250 8.834199 
1 1 1    4   -6   25 o  188.898   3.4185  470.011   16.864  476.559   24.313  463.940   23.410  189.333   4.9173  186.890   4.7964 2.442932 6.869172 
1 1 1    4   -6   26 o   75.477   3.0527   75.062   6.0171   70.835   8.3798   79.562   8.6454   72.834   4.4266   77.251   4.3024 -4.417236 6.172957 
1 1 1    4   -6   27 o   31.081   4.0322   13.063   3.1958   12.652   4.3890   13.528   4.6624   30.063   5.8005   31.059   5.9650 -0.9958153 8.320289 
1 1 1    4   -6   28 f   27.616   4.5432   10.520   3.1626   7.3973   4.1394   14.898   4.9017   22.744   6.5887   32.438   6.0074 -9.694887 8.916301 
1 1 1    4   -6   29 o   60.577   3.2211   48.997   5.0774   51.648   7.2447   46.437   7.1181   61.543   4.5397   58.240   4.7207 3.303005 6.549336 
1 1 1    4   -6   30 o   56.252   3.4745   42.607   5.0792   47.863   7.3923   37.907   6.9907   58.808   4.8568   52.075   5.2103 6.732571 7.122911 
1 1 1    4   -6   31 o   13.684   5.7037   1.0583   3.3847   2.2883   4.7376  -0.2240   4.8372   16.600   6.8172   14.703   6.4773 1.897484 9.403703 
1 1 1    4   -5    0 o   97.318   2.4386  123.747   6.1977  132.608   9.0520  115.928   8.5035  100.710   3.4418   94.162   3.4580 6.547203 4.878880 
1 1 1    4   -5    1 o  260.875   3.7357  890.001   25.451  935.474   37.722  852.005   34.481  267.234   5.4051  255.067   5.1765 12.16719 7.484042 
1 1 1    4   -5    2 o  244.109   3.5686  779.159   22.750  774.393   31.947  784.063   32.403  243.197   5.0301  244.705   5.0705 -1.508408 7.142278 
1 1 1    4   -5    3 o  195.949   3.1375  501.866   16.055  484.524   22.005  521.609   23.478  192.441   4.3785  199.659   4.5028 -7.217545 6.280643 
1 1 1    4   -5    4 o  247.599   3.6182  801.482   23.396  803.378   33.178  799.606   32.996  247.739   5.1281  247.159   5.1120 0.5802917 7.240876 
1 1 1    4   -5    5 o  209.899   3.2856  575.783   18.010  571.485   25.308  580.193   25.635  209.025   4.6363  210.609   4.6608 -1.584641 6.574100 
1 1 1    4   -5    6 o   18.127   4.9205   4.4377   2.3890   3.3309   3.5831   5.3235   3.2055   17.376   6.2238   19.979   5.8010 -2.603371 8.508056 
1 1 1    4   -5    7 o  313.542   4.3222  1284.98   35.391  1243.61   48.313  1332.88   51.992  308.310   6.0004  319.158   6.2379 -10.84793 8.655375 
1 1 1    4   -5    8 o  332.474   4.5256  1444.80   39.294  1441.16   55.433  1448.46   55.709  331.893   6.3955  332.731   6.4112 -0.8378296 9.055695 
1 1 1    4   -5   12 o   83.110   2.7504   90.237   5.9697  100.491   8.8845   81.798   8.0603   87.682   3.8799   79.108   3.9016 8.574585 5.502368 
1 1 1    4   -5   13 o   45.355   4.8364   27.216   5.6401   27.216   5.6401   0.0000   0.0000   45.355   4.8364  ?   ?  0.000000 4.836385 
1 1 1    4   -5   14 o   57.777   2.9954   43.750   4.5041   43.107   6.4380   44.365   6.3036   57.234   4.3396   58.083   4.1837 -0.8494606 6.027925 
1 1 1    4   -5   15 f  164.820   4.3373  355.682   18.669   0.0000   0.0000  355.682   18.669  ?   ?   164.820   4.3373 0.000000 4.337316 
1 1 1    4   -5   16 o  176.166   3.1570  405.980   14.524  398.290   20.355  413.957   20.730  174.328   4.4710  177.724   4.4665 -3.396088 6.319804 
1 1 1    4   -5   17 o   79.212   3.9557   82.212   8.1829   0.0000   0.0000   82.212   8.1829  ?   ?    79.212   3.9557 0.000000 3.955695 
1 1 1    4   -5   18 o   84.249   2.8097   92.860   6.1819   95.059   8.9055   90.815   8.5881   85.157   4.0044   83.239   3.9508 1.918678 5.625305 
1 1 1    4   -5   19 o   86.894   2.8323   98.808   6.4272  102.634   9.3275   95.349   8.8688   88.462   4.0375   85.269   3.9827 3.192558 5.671288 
1 1 1    4   -5   20 o   95.869   2.8246  120.294   7.0719  117.048   9.9210  123.647   10.083   94.454   4.0220   97.085   3.9771 -2.630936 5.656288 
1 1 1    4   -5   21 o   58.336   3.0455   44.689   4.6236   40.160   6.4886   49.360   6.5901   55.092   4.5506   61.177   4.1494 -6.084820 6.158414 
1 1 1    4   -5   22 o   74.052   2.9302   71.831   5.6666   69.306   7.9767   74.404   8.0515   72.493   4.2318   75.140   4.1188 -2.646271 5.905282 
1 1 1    4   -5   23 o   94.911   2.9395  118.065   7.2860  107.631   9.8778  130.516   10.791   90.449   4.1818   99.607   4.1482 -9.158424 5.890256 
1 1 1    4   -5   24 o   44.394   3.5709   26.074   4.1049   24.953   5.6499   27.328   5.9742   43.124   5.1166   45.146   5.1598 -2.022305 7.266570 
1 1 1    4   -5   25 o  120.137   3.0189  189.697   9.4715  192.174   13.497  187.293   13.295  120.521   4.2881  118.983   4.2787 1.537086 6.057652 
1 1 1    4   -5   26 o   43.493   3.5866   25.165   4.0375   29.731   5.8829   21.099   5.5513   46.957   4.8680   39.271   5.5689 7.686699 7.396600 
1 1 1    4   -5   27 o   53.968   3.2478   38.641   4.5561   41.647   6.4276   35.605   6.4590   55.657   4.4597   51.286   4.8814 4.370548 6.611842 
1 1 1    4   -5   28 o   71.068   3.1656   66.961   5.8751   70.266   8.2611   63.578   8.3571   72.170   4.4042   68.484   4.7012 3.686043 6.441921 
1 1 1    4   -5   29 o   17.006   5.6316   3.8816   2.9133   4.4173   4.0310   3.2957   4.2153   18.557   6.6062   17.397   6.6519 1.159266 9.374945 
1 1 1    4   -5   30 o   26.866   5.2151   10.288   3.5270   8.3277   4.8252   12.537   5.1683   23.641   7.1819   28.943   6.9296 -5.302401 9.979901 
1 1 1    4   -5   32 o   53.456   7.6655   44.446   10.395   0.0000   0.0000   44.446   10.395  ?   ?    53.456   7.6655 0.000000 7.665470 
1 1 1    4   -4    0 o  230.044   3.3990  691.861   20.420  682.668   28.493  701.568   29.280  228.374   4.7775  231.506   4.8430 -3.132095 6.802877 
1 1 1    4   -4    2 o   58.710   2.4631   45.038   3.7765   46.739   5.3832   43.389   5.2993   59.689   3.4684   57.496   3.5466 2.193138 4.960652 
1 1 1    4   -4    3 o  112.295   2.5250  164.776   7.4049  176.406   10.828  154.558   10.149  116.149   3.5697  108.719   3.5746 7.430527 5.051814 
1 1 1    4   -4    4 o  155.256   3.9716  315.278   16.103   0.0000   0.0000  315.278   16.103  ?   ?   155.256   3.9716 0.000000 3.971607 
1 1 1    4   -4    5 o   76.164   2.5020   75.793   4.9766   69.791   6.8623   82.451   7.2279   73.063   3.5965   79.416   3.4850 -6.353439 5.008010 
1 1 1    4   -4    6 o   89.164   2.5050  103.863   5.8330  102.546   8.2513  105.179   8.2468   88.574   3.5672   89.705   3.5203 -1.131294 5.011684 
1 1 1    4   -4    7 o  380.570   5.0280  1894.19   49.972  1929.82   72.118  1861.29   69.308  383.813   7.1950  376.962   7.0403 6.850494 10.06647 
1 1 1    4   -4    8 o  199.686   3.2198  520.941   16.791  525.274   23.892  516.711   23.602  200.461   4.5638  198.822   4.5457 1.639877 6.441381 
1 1 1    4   -4    9 o  125.668   2.7249  206.283   8.9426  200.362   12.467  212.559   12.835  123.829   3.8551  127.543   3.8533 -3.713669 5.450697 
1 1 1    4   -4   12 o  493.250   6.3212  3184.75   81.425  3174.55  114.807  3195.06  115.501  491.851   8.9380  493.431   8.9633 -1.579620 12.65812 
1 1 1    4   -4   13 o  211.623   3.4102  585.292   18.847  583.767   26.589  586.832   26.718  211.254   4.8195  211.807   4.8303 -0.5530243 6.823415 
1 1 1    4   -4   14 o   53.075   4.3771   37.104   6.0128   0.0000   0.0000   37.104   6.0128  ?   ?    53.075   4.3771 0.000000 4.377080 
1 1 1    4   -4   16 o  193.298   3.2816  488.808   16.566  472.293   22.890  506.969   24.004  189.829   4.6173  196.665   4.6738 -6.836334 6.569939 
1 1 1    4   -4   17 o  172.728   4.4197  391.202   19.937   0.0000   0.0000  391.202   19.937  ?   ?   172.728   4.4197 0.000000 4.419685 
1 1 1    4   -4   18 o   71.532   2.8934   66.946   5.4051   70.739   7.8191   63.475   7.4800   73.344   4.0987   69.458   4.1425 3.885551 5.827476 
1 1 1    4   -4   19 o  179.157   3.2155  420.274   15.045  435.055   22.035  407.366   20.591  182.009   4.6358  176.156   4.4760 5.852936 6.443990 
1 1 1    4   -4   20 o   49.348   3.1576   32.020   4.0480   28.893   5.7499   35.092   5.7000   46.644   4.7882   51.530   4.2742 -4.885685 6.418403 
1 1 1    4   -4   21 o  242.239   3.7853  769.684   23.946  837.421   36.662  719.286   31.624  252.014   5.5705  233.715   5.1812 18.29836 7.607611 
1 1 1    4   -4   22 f  150.763   3.0934  297.826   12.179  295.950   17.307  299.666   17.143  150.017   4.4176  150.973   4.3480 -0.9554901 6.198433 
1 1 1    4   -4   23 o  198.068   3.4414  514.853   17.801  493.032   24.440  539.510   25.980  193.351   4.8402  202.226   4.9193 -8.875320 6.901233 
1 1 1    4   -4   24 o   84.575   2.9898   93.840   6.6035  104.852   9.6586   84.176   9.0487   89.207   4.1459   79.776   4.3598 9.430771 6.016373 
1 1 1    4   -4   25 o   60.438   3.1613   48.161   4.9723   42.960   6.6981   54.545   7.4213   56.769   4.5563   64.033   4.4659 -7.263554 6.379988 
1 1 1    4   -4   26 o   52.295   3.3338   36.223   4.5292   36.418   6.3770   36.025   6.4338   52.063   4.7423   51.757   4.8153 0.3060112 6.758403 
1 1 1    4   -4   27 o  134.051   3.1461  237.377   11.014  236.820   15.473  237.949   15.681  133.128   4.4504  133.410   4.5008 -0.2822266 6.329566 
1 1 1    4   -4   28 o  101.269   3.0732  135.838   8.1274  136.634   11.448  135.029   11.540  100.851   4.3468  100.217   4.4093 0.6343765 6.191659 
1 1 1    4   -4   29 o   17.422   5.5614   4.1621   2.8553   2.6427   3.8740   5.9691   4.2247   16.294   6.3377   20.665   6.7787 -4.370296 9.279970 
1 1 1    4   -4   31 o   19.233   6.2773   5.3308   3.6245   3.8521   4.9886   6.9843   5.2750   18.318   7.1733   21.778   7.5732 -3.460003 10.43113 
1 1 1    4   -4   32 o   41.406   4.2960   23.867   4.5777   28.124   6.7513   20.244   6.2281   43.710   6.0790   36.491   6.7851 7.219032 9.109990 
1 1 1    4   -3    0 o   78.955   2.3139   81.438   4.7712   81.560   6.6875   81.311   6.8090   78.997   3.2416   78.875   3.3056 0.1221848 4.629799 
1 1 1    4   -3    1 o  297.565   4.0835  1157.87   31.733  1179.65   45.743  1137.68   44.059  300.122   5.8362  294.752   5.7238 5.370392 8.174541 
1 1 1    4   -3    2 o  178.910   2.9662  418.300   13.859  390.306   18.492  454.178   20.934  172.755   4.0987  186.340   4.3018 -13.58533 5.941797 
1 1 1    4   -3    3 o  152.093   2.7642  302.289   10.979  300.306   15.492  304.290   15.562  151.534   3.9147  152.536   3.9067 -1.002274 5.530550 
1 1 1    4   -3    4 o  150.611   2.7603  296.441   10.857  314.326   16.003  281.187   14.779  155.021   3.9528  146.628   3.8594 8.393539 5.524465 
1 1 1    4   -3    5 o   54.206   2.5525   38.394   3.6133   39.924   5.1636   36.925   5.0581   55.140   3.6057   53.013   3.6763 2.126766 5.149362 
1 1 1    4   -3    6 o  310.281   4.2677  1259.22   34.582  1296.98   50.431  1225.72   47.511  314.617   6.1380  305.884   5.9476 8.732666 8.546826 
1 1 1    4   -3    7 o   42.776   2.7730   24.006   3.0811   24.445   4.3203   23.552   4.3954   43.070   3.8827   42.254   4.0322 0.8159676 5.597680 
1 1 1    4   -3    8 o  190.650   3.1285  474.868   15.577  478.267   22.166  471.551   21.894  191.279   4.4373  189.932   4.4140 1.346634 6.258823 
1 1 1    4   -3   12 o  333.072   4.5585  1450.37   39.651  1430.30   55.263  1471.67   56.924  330.560   6.4016  335.294   6.5010 -4.734436 9.123728 
1 1 1    4   -3   13 o  340.882   4.6570  1519.69   41.458  1576.06   61.047  1471.44   56.480  346.848   6.7396  335.185   6.4523 11.66306 9.330287 
1 1 1    4   -3   14 o  131.247   4.0551  225.285   13.899  225.285   13.899   0.0000   0.0000  131.247   4.0551  ?   ?  0.000000 4.055070 
1 1 1    4   -3   15 o   49.611   3.1560   32.310   4.0677   24.988   5.6673   40.088   5.8417   43.377   5.1004   55.198   4.0814 -11.82191 6.532357 
1 1 1    4   -3   16 o   87.572   2.7572  100.267   6.3056  111.875   9.4128   90.817   8.4930   92.443   3.8990   83.289   3.9046 9.153679 5.518002 
1 1 1    4   -3   17 o  132.994   2.8844  231.359   10.018  228.578   14.140  234.163   14.195  132.075   4.0996  133.682   4.0661 -1.607712 5.774111 
1 1 1    4   -3   18 o  194.884   3.3142  497.213   16.868  505.757   24.241  489.194   23.485  196.289   4.7289  193.063   4.6581 3.225647 6.637793 
1 1 1    4   -3   19 f  130.838   2.8938  224.026   9.8879  218.866   13.927  229.272   14.041  129.173   4.1284  132.217   4.0665 -3.043961 5.794820 
1 1 1    4   -3   20 o   18.504   5.4313   4.5846   2.7964   6.9037   4.1612   2.6746   3.7763   22.643   6.6195   16.724   6.3194 5.919010 9.151634 
1 1 1    4   -3   21 o   45.557   4.8345   27.599   5.6639   0.0000   0.0000   27.599   5.6639  ?   ?    45.557   4.8345 0.000000 4.834494 
1 1 1    4   -3   22 o   52.792   3.1624   36.653   4.3398   34.539   5.9954   38.979   6.2900   51.043   4.5453   54.259   4.4791 -3.215965 6.381363 
1 1 1    4   -3   23 o  159.449   3.1727  333.403   13.211  330.447   18.581  336.425   18.788  158.402   4.4918  159.825   4.5014 -1.423477 6.359149 
1 1 1    4   -3   24 o  183.727   3.3869  443.436   16.251  460.931   23.481  427.352   22.513  186.744   4.8147  179.822   4.7940 6.921417 6.794413 
1 1 1    4   -3   25 o  138.204   3.1326  251.142   11.306  253.391   16.138  248.974   15.845  138.328   4.4674  137.136   4.4242 1.192535 6.287427 
1 1 1    4   -3   26 o  152.915   3.2149  308.304   12.838  314.914   18.517  302.186   17.815  153.762   4.6113  150.676   4.5275 3.085876 6.462393 
1 1 1    4   -3   27 o   92.362   3.0400  112.613   7.3327  122.396   10.573  103.548   10.178   95.807   4.2260   87.920   4.4472 7.886833 6.134830 
1 1 1    4   -3   28 o   37.541   3.8815   19.015   3.7505   15.581   4.9770   23.526   5.7052   33.221   5.9554   41.216   5.4329 -7.994293 8.061159 
1 1 1    4   -3   30 o   54.875   3.5668   40.618   5.0838   45.754   7.3462   35.899   7.0425   57.432   4.9462   50.531   5.4214 6.900593 7.338682 
1 1 1    4   -3   31 o   26.083   5.9221   10.074   3.9418   13.538   5.5746   6.6115   5.5744   29.563   7.2709   21.446   7.7529 8.116945 10.62892 
1 1 1    4   -3   32 o   20.722   6.2746   6.4423   3.6875   9.2216   5.3186   3.8697   5.1171   24.173   7.5750   18.278   7.2312 5.895105 10.47244 
1 1 1    4   -2    0 o  364.935   4.7984  1741.90   45.730  1693.52   62.684  1796.94   66.864  359.551   6.6757  370.324   6.9138 -10.77298 9.610712 
1 1 1    4   -2    1 o  171.092   2.8622  382.461   12.789  395.728   18.609  370.587   17.604  173.979   4.0958  168.366   4.0038 5.612686 5.727664 
1 1 1    4   -2    2 o  124.659   2.5397  203.018   8.2680  207.291   11.881  199.006   11.513  125.931   3.6126  123.390   3.5730 2.540985 5.081007 
1 1 1    4   -2    3 o  181.945   2.9925  432.606   14.219  462.902   21.216  407.900   19.159  188.126   4.3183  176.607   4.1539 11.51901 5.991909 
1 1 1    4   -2    4 o  281.406   3.9391  1035.67   28.948  1006.88   39.782  1068.06   42.204  277.259   5.4942  285.532   5.6599 -8.272949 7.887966 
1 1 1    4   -2    6 o  186.250   3.0667  453.377   14.917  468.921   21.622  439.261   20.605  189.326   4.3732  183.246   4.3057 6.080109 6.137077 
1 1 1    4   -2    7 f  178.988   3.0207  418.617   14.119  420.278   20.037  416.979   19.899  179.278   4.2797  178.574   4.2670 0.7042847 6.043484 
1 1 1    4   -2    8 o  130.510   2.6925  222.503   9.1768  230.568   13.278  215.127   12.698  132.826   3.8277  128.302   3.7896 4.523727 5.386348 
1 1 1    4   -2    9 o  170.085   4.2221  378.069   18.754   0.0000   0.0000  378.069   18.754  ?   ?   170.085   4.2221 0.000000 4.222107 
1 1 1    4   -2   12 o  401.893   5.2910  2112.51   55.532  2078.19   77.118  2149.47   80.032  398.302   7.4140  405.048   7.5659 -6.746613 10.59295 
1 1 1    4   -2   13 o  376.776   5.0350  1857.02   49.543  1843.45   69.613  1870.94   70.523  375.062   7.1072  377.840   7.1471 -2.778015 10.07930 
1 1 1    4   -2   14 o   49.780   3.2347   32.527   4.1824   30.518   5.6479   34.966   6.2236   48.083   4.5520   51.482   4.6801 -3.399181 6.528695 
1 1 1    4   -2   15 o  118.900   2.8112  184.786   8.7292  173.757   12.040  197.006   12.674  115.237   4.0009  122.707   3.9549 -7.470444 5.625712 
1 1 1    4   -2   16 o  115.050   2.7926  173.065   8.3904  177.687   12.109  168.796   11.637  116.496   3.9801  113.549   3.9243 2.947792 5.589408 
1 1 1    4   -2   17 o  104.822   2.7852  143.708   7.6245  152.932   11.123  135.531   10.472  108.046   3.9419  101.714   3.9424 6.332504 5.575017 
1 1 1    4   -2   18 o  237.113   3.6790  736.480   22.782  722.842   31.717  751.016   32.744  234.541   5.1781  239.048   5.2451 -4.507645 7.370494 
1 1 1    4   -2   19 o   43.193   3.2790   24.570   3.6711   29.451   5.3254   20.151   5.0677   47.172   4.3726   38.819   5.1241 8.353271 6.736166 
1 1 1    4   -2   20 f   86.294   2.8168   97.459   6.3479   97.705   9.0222   97.218   8.9332   86.302   4.0031   86.089   3.9734 0.2123413 5.640292 
1 1 1    4   -2   21 o   78.987   2.8487   81.675   5.8762   88.908   8.4752   74.980   8.1546   82.314   3.9426   75.459   4.1540 6.854904 5.727140 
1 1 1    4   -2   22 o  155.197   3.1413  315.645   12.732  314.864   18.013  316.424   17.997  154.723   4.4581  155.110   4.4428 -0.3867035 6.293917 
1 1 1    4   -2   23 o   35.748   3.9458   16.999   3.6223   17.391   5.0050   16.567   5.2490   35.860   5.5216   34.883   5.9770 0.9768753 8.137058 
1 1 1    4   -2   24 o   82.308   3.0223   88.893   6.4963   91.291   9.0670   86.363   9.3123   83.121   4.1904   80.784   4.4309 2.336807 6.098580 
1 1 1    4   -2   25 o   45.807   3.5293   27.807   4.1894   32.983   6.1610   23.355   5.7137   49.620   4.8151   41.528   5.3959 8.091648 7.231942 
1 1 1    4   -2   26 o   81.072   3.0716   86.604   6.5032   84.048   9.0069   89.388   9.3993   79.390   4.3610   81.860   4.4130 -2.469666 6.204255 
1 1 1    4   -2   27 o  110.754   3.1143  162.057   9.0076  146.750   12.031  181.587   13.589  104.790   4.3961  116.524   4.4655 -11.73405 6.266281 
1 1 1    4   -2   29 o   72.193   3.2140   69.422   6.0595   75.376   8.5173   63.320   8.6225   74.472   4.3989   67.919   4.8940 6.552231 6.580429 
1 1 1    4   -2   30 o   50.233   5.3868   35.503   6.9563   0.0000   0.0000   35.503   6.9563  ?   ?    50.233   5.3868 0.000000 5.386797 
1 1 1    4   -2   31 o   32.196   5.2027   14.866   4.2253   20.384   5.9926   9.4097   5.9586   37.010   6.4338   24.477   8.0515 12.53266 10.30632 
1 1 1    4   -1    0 o  326.948   4.3773  1397.56   37.375  1375.05   51.892  1421.83   53.877  324.106   6.1308  329.556   6.2601 -5.449402 8.762152 
1 1 1    4   -1    1 o   24.495   3.1941   7.9727   1.9946   8.3655   2.7924   7.5635   2.8501   24.920   4.4542   23.625   4.7837 1.295271 6.536331 
1 1 1    4   -1    2 o  257.656   3.6760  867.716   24.735  844.678   34.085  893.344   35.950  254.093   5.1366  261.297   5.2683 -7.204025 7.357928 
1 1 1    4   -1    3 o  115.521   2.5034  174.346   7.5525  162.403   10.242  188.584   11.182  111.466   3.5183  120.113   3.5648 -8.647377 5.008600 
1 1 1    4   -1    4 o  182.165   2.9985  433.696   14.265  422.493   19.766  445.874   20.607  179.719   4.2114  184.620   4.2741 -4.901093 6.000291 
1 1 1    4   -1    5 o  235.736   3.4934  726.591   21.506  733.453   30.684  719.964   30.152  236.687   4.9641  234.506   4.9235 2.181381 6.991673 
1 1 1    4   -1    6 o  136.163   2.6837  242.269   9.5429  246.324   13.654  238.397   13.343  137.247   3.8093  135.022   3.7841 2.225143 5.369382 
1 1 1    4   -1    7 o  173.851   2.9842  394.936   13.549  393.789   19.188  396.078   19.133  173.537   4.2340  174.042   4.2096 -0.5051117 5.970547 
1 1 1    4   -1    8 o  497.053   6.3422  3233.65   82.326  3176.16  114.173  3295.91  118.819  492.058   8.8849  501.198   9.0779 -9.139679 12.70234 
1 1 1    4   -1   11 o  248.832   3.7064  809.068   24.086  841.269   35.403  781.321   32.863  253.639   5.3447  244.448   5.1479 9.191147 7.420719 
1 1 1    4   -1   12 o  127.552   2.7726  212.538   9.2356  222.180   13.445  203.924   12.708  130.383   3.9487  124.913   3.8957 5.469910 5.546920 
1 1 1    4   -1   13 o  194.069   3.2404  492.160   16.423  496.463   23.471  488.032   22.987  194.840   4.6128  193.182   4.5563 1.657913 6.483681 
1 1 1    4   -1   14 o   15.807   5.5461   2.8748   2.8321   7.6904   3.9047  -2.4707   4.1139   23.790   6.2161   12.655   5.7421 11.13517 8.462400 
1 1 1    4   -1   15 o  140.506   4.1158  258.362   15.102   0.0000   0.0000  258.362   15.102  ?   ?   140.506   4.1158 0.000000 4.115805 
1 1 1    4   -1   16 o   52.836   4.4052   36.827   6.0231   0.0000   0.0000   36.827   6.0231  ?   ?    52.836   4.4052 0.000000 4.405236 
1 1 1    4   -1   17 o   28.855   4.1871   11.138   3.0631   11.651   4.3675   10.642   4.2971   29.243   5.9219   27.906   6.0691 1.336727 8.479583 
1 1 1    4   -1   18 o  124.423   2.8460  202.538   9.2476  208.225   13.252  197.141   12.911  126.036   4.0261  122.635   4.0313 3.400955 5.697503 
1 1 1    4   -1   19 o  106.913   2.8220  149.575   7.8791  155.483   11.398  144.168   10.904  108.886   4.0084  104.852   3.9820 4.034073 5.650092 
1 1 1    4   -1   20 o  114.771   2.8637  172.415   8.5832  162.012   11.713  184.477   12.613  111.123   4.0363  118.573   4.0733 -7.449211 5.734454 
1 1 1    4   -1   21 o  140.220   3.0290  257.490   11.092  255.822   15.585  259.202   15.790  139.563   4.2760  140.476   4.3042 -0.9134064 6.067096 
1 1 1    4   -1   22 o  107.825   2.9281  152.299   8.2451  148.854   11.386  156.098   11.955  106.435   4.0964  108.977   4.2008 -2.541634 5.867437 
1 1 1    4   -1   23 o  137.456   3.0806  247.745   11.058  251.763   15.578  243.663   15.701  138.289   4.3134  136.019   4.4200 2.270508 6.175903 
1 1 1    4   -1   24 o   95.800   2.9836  120.432   7.4646  114.361   10.142  127.608   11.026   93.136   4.1698   98.354   4.2929 -5.218521 5.984644 
1 1 1    4   -1   25 o   28.752   4.6294   11.234   3.3581   16.961   4.7868   5.6841   4.7122   35.281   5.3643   21.108   7.1642 14.17295 8.949947 
1 1 1    4   -1   26 o   63.695   7.8151   56.887   12.727   0.0000   0.0000   56.887   12.727  ?   ?    63.695   7.8151 0.000000 7.815073 
1 1 1    4   -1   28 o   27.953   4.6685   10.817   3.2878   11.178   4.3862   10.354   4.9672   27.915   6.1799   26.621   7.0377 1.293097 9.365933 
1 1 1    4   -1   29 o   13.034   5.3253   1.0722   2.8725   0.6902   3.8460   1.5541   4.3199   14.220   6.0128   15.699   6.4852 -1.478964 8.843778 
1 1 1    4   -1   30 o   30.477   4.9943   13.131   3.8373   17.280   5.3897   8.8667   5.4645   34.397   6.2293   24.190   7.6907 10.20669 9.897024 
1 1 1    4   -1   31 o   30.453   5.0505   13.286   3.8758   13.784   5.5390   12.808   5.4251   29.775   7.2020   28.653   7.2457 1.121969 10.21610 
1 1 1    4    0    0 o  218.753   3.2564  625.274   18.603  624.157   26.286  626.394   26.332  218.483   4.6069  218.874   4.6068 -0.3913116 6.515041 
1 1 1    4    0    1 o   78.354   2.2858   80.194   4.6772   71.270   6.3463   90.805   6.9201   73.852   3.2905   83.363   3.1787 -9.510857 4.575058 
1 1 1    4    0    3 o  248.561   3.5952  807.601   23.337  836.096   34.196  782.758   31.929  252.762   5.1804  244.585   4.9988 8.176285 7.198917 
1 1 1    4    0    4 o  159.020   2.8103  330.452   11.671  324.020   16.310  337.200   16.706  157.403   3.9678  160.571   3.9840 -3.168442 5.622823 
1 1 1    4    0    5 o   10.242   4.2469   0.3176   1.8627  -2.2820   2.5776   3.1591   2.6949   9.4319   4.3759   16.091   5.4181 -6.659091 6.964519 
1 1 1    4    0    6 o  397.122   5.2005  2064.72   53.935  2049.67   75.712  2080.23   76.851  395.156   7.3367  398.075   7.3925 -2.918732 10.41518 
1 1 1    4    0    7 o   59.841   2.5796   46.783   4.0314   43.906   5.6345   49.800   5.7703   57.835   3.7508   61.621   3.6014 -3.786102 5.199862 
1 1 1    4    0    8 o  398.466   5.2197  2076.42   54.316  2055.72   75.958  2098.07   77.702  396.178   7.3416  400.222   7.4342 -4.044739 10.44828 
1 1 1    4    0   10 o  335.496   4.5612  1471.19   39.963  1470.46   56.474  1471.92   56.559  335.247   6.4504  335.413   6.4569 -0.1665039 9.126878 
1 1 1    4    0   11 o  175.176   3.0595  400.890   13.996  420.144   20.525  384.154   19.136  179.287   4.3837  171.440   4.2741 7.846680 6.122461 
1 1 1    4    0   12 f  125.370   2.7740  205.331   9.0822  203.564   12.826  207.109   12.862  124.800   3.9353  125.883   3.9126 -1.082886 5.549332 
1 1 1    4    0   13 o  152.500   2.9561  303.873   11.773  310.172   16.909  297.945   16.402  154.021   4.2037  150.957   4.1606 3.064316 5.914529 
1 1 1    4    0   14 o  185.226   3.2044  448.465   15.500  484.760   23.240  419.382   20.803  192.466   4.6237  179.032   4.4495 13.43404 6.416909 
1 1 1    4    0   15 o   74.835   3.9486   73.487   7.6895   73.487   7.6895   0.0000   0.0000   74.835   3.9486  ?   ?  0.000000 3.948559 
1 1 1    4    0   16 o  142.018   2.9204  263.769   10.831  256.623   15.032  271.485   15.621  139.975   4.1121  143.967   4.1547 -3.991638 5.845603 
1 1 1    4    0   17 o   71.777   3.9849   67.713   7.4402   0.0000   0.0000   67.713   7.4402  ?   ?    71.777   3.9849 0.000000 3.984885 
1 1 1    4    0   18 o   71.279   2.8646   66.476   5.3323   70.315   7.5939   62.742   7.4892   73.132   3.9912   69.046   4.1730 4.085907 5.774397 
1 1 1    4    0   19 o   48.191   3.0989   30.529   3.8793   26.160   5.3167   35.502   5.6728   44.389   4.6557   51.846   4.2265 -7.457581 6.288027 
1 1 1    4    0   20 o  109.490   2.9018  156.927   8.2973  148.731   11.377  166.240   12.127  106.460   4.0921  112.548   4.1261 -6.087181 5.811135 
1 1 1    4    0   21 o   59.426   3.0607   46.375   4.7339   43.318   6.4355   49.980   6.9880   57.260   4.3358   61.522   4.3779 -4.262215 6.161637 
1 1 1    4    0   22 o  100.490   2.9350  132.301   7.7025  129.752   10.603  135.150   11.209   99.361   4.0860  101.383   4.2335 -2.021614 5.883665 
1 1 1    4    0   23 o  107.136   2.9580  150.484   8.2761  145.725   11.266  156.062   12.198  105.233   4.0995  108.861   4.2905 -3.628136 5.934173 
1 1 1    4    0   24 o   80.920   3.0486   85.970   6.4424   81.914   8.7427   90.789   9.5301   78.669   4.2715   82.794   4.4236 -4.124664 6.149309 
1 1 1    4    0   26 o   46.559   4.5461   29.177   5.4571   25.628   6.8158   35.517   9.1085   43.034   6.2472   50.411   7.1167 -7.376263 9.469686 
1 1 1    4    0   27 o   51.145   3.4560   34.846   4.5889   34.709   6.0922   35.026   6.9768   50.639   4.6589   50.587   5.3628 0.5219269E-01 7.103921 
1 1 1    4    0   28 o   37.557   4.0779   19.142   3.9354   23.204   5.4702   14.784   5.6658   40.922   5.2388   31.810   7.0094 9.112541 8.750844 
1 1 1    4    0   29 o   56.510   3.4879   42.914   5.1223   36.641   6.8082   51.096   7.7758   51.349   5.1462   60.847   4.9360 -9.497486 7.130739 
1 1 1    4    0   30 o   26.610   5.5536   10.282   3.7346   13.841   5.4905   7.2177   5.0947   30.154   7.0913   22.116   7.4496 8.038088 10.28509 
1 1 1    4    0   31 o   13.562   5.7122   0.8956   3.4493   1.9589   5.0849  -0.0107   4.6946   16.591   6.9591   14.585   6.4043 2.006699 9.457493 
1 1 1    4    1    0 o  130.943   2.5153  223.980   8.6013  240.171   12.702  210.267   11.689  135.563   3.5878  126.845   3.5288 8.718414 5.032354 
1 1 1    4    1    1 o  344.753   4.5736  1554.23   41.177  1554.93   58.290  1553.54   58.177  344.576   6.4776  344.423   6.4679 0.1528015 9.153858 
1 1 1    4    1    2 o  262.441   3.7286  900.318   25.555  890.956   35.700  910.156   36.595  260.937   5.2389  263.725   5.3135 -2.788544 7.461884 
1 1 1    4    1    3 f  137.230   2.6268  246.056   9.4141  244.314   13.258  247.828   13.370  136.702   3.7137  137.681   3.7184 -0.9795380 5.255292 
1 1 1    4    1    4 o  182.899   3.0034  437.211   14.346  435.003   20.193  439.461   20.384  182.353   4.2402  183.283   4.2587 -0.9305420 6.009707 
1 1 1    4    1    5 o  190.452   3.0825  474.099   15.331  484.655   22.083  464.277   21.302  192.462   4.3935  188.377   4.3301 4.084122 6.168667 
1 1 1    4    1    6 o  102.278   2.5164  136.671   6.7213  127.372   9.1910  147.361   9.8545   98.708   3.5654  106.172   3.5541 -7.463593 5.034291 
1 1 1    4    1    7 o  229.811   3.4632  690.185   20.785  725.451   30.765  660.572   28.191  235.503   5.0023  224.741   4.8033 10.76231 6.935050 
1 1 1    4    1    9 o  240.734   3.5999  757.183   22.632  773.238   32.646  742.327   31.404  243.196   5.1401  238.291   5.0464 4.905228 7.203267 
1 1 1    4    1   10 o  184.516   3.1153  444.771   15.012  433.093   20.830  457.391   21.654  182.035   4.3816  187.070   4.4323 -5.034561 6.232504 
1 1 1    4    1   11 o   30.426   3.9916   12.306   3.0951   9.7206   4.3059   15.070   4.4521   26.722   6.2770   33.546   5.2545 -6.823967 8.186024 
1 1 1    4    1   12 o  137.167   2.8414  245.804   10.178  251.144   14.618  240.780   14.180  138.613   4.0383  135.724   4.0007 2.888763 5.684505 
1 1 1    4    1   13 o  146.365   2.9168  279.923   11.149  279.240   15.760  280.607   15.775  146.135   4.1295  146.493   4.1234 -0.3573456 5.835712 
1 1 1    4    1   14 o  259.127   3.8554  878.247   26.090  841.413   35.434  921.859   38.557  253.439   5.3537  265.243   5.5663 -11.80435 7.723037 
1 1 1    4    1   15 o   77.790   2.7855   79.106   5.6587   88.369   8.3159   71.119   7.7222   82.173   3.8751   73.602   4.0329 8.571510 5.592904 
1 1 1    4    1   16 o  245.575   5.3191  791.767   34.113   0.0000   0.0000  791.767   34.113  ?   ?   245.575   5.3191 0.000000 5.319125 
1 1 1    4    1   17 o   55.807   4.5984   41.136   6.6421   0.0000   0.0000   41.136   6.6421  ?   ?    55.807   4.5984 0.000000 4.598395 
1 1 1    4    1   18 o  135.480   2.9502  240.203   10.438  241.571   14.732  238.823   14.792  135.717   4.1565  134.938   4.1975 0.7800446 5.907235 
1 1 1    4    1   19 o  147.257   3.0436  283.892   11.705  288.371   16.679  279.546   16.429  148.220   4.3089  145.934   4.3110 2.285950 6.095193 
1 1 1    4    1   20 o  136.285   3.0186  243.204   10.744  233.805   14.678  254.050   15.768  133.449   4.2117  139.083   4.3411 -5.634201 6.048445 
1 1 1    4    1   21 o   59.339   3.1198   46.258   4.8176   52.423   6.7946   40.026   6.8319   63.041   4.1503   54.942   4.8099 8.099258 6.352975 
1 1 1    4    1   22 o   62.523   3.0559   51.241   4.9897   50.985   6.7418   51.550   7.4200   62.126   4.1797   62.398   4.5855 -0.2724686 6.204554 
1 1 1    4    1   23 o  147.634   3.1609  286.009   12.187  291.695   17.072  280.100   17.402  148.753   4.3947  145.710   4.5731 3.043686 6.342475 
1 1 1    4    1   25 o   15.437   5.5057   2.7743   2.8011   4.7341   3.6222  -0.1415   4.4181   19.056   6.2780   14.731   6.3425 4.324844 8.924153 
1 1 1    4    1   26 o   46.737   3.5044   29.069   4.2462   35.076   5.9086   22.654   6.1062   51.077   4.4747   40.478   5.9543 10.59941 7.448312 
1 1 1    4    1   27 o   20.924   5.5478   6.1785   3.0808   8.3993   4.0778   3.2251   4.7025   24.230   6.3627   18.023   6.9902 6.207384 9.452406 
1 1 1    4    1   28 f   46.073   3.7461   28.600   4.4683   30.774   6.0250   25.941   6.6612   47.277   4.9535   42.784   6.1376 4.493664 7.887171 
1 1 1    4    1   29 o   58.724   5.2578   48.062   7.9779   0.0000   0.0000   48.062   7.9779  ?   ?    58.724   5.2578 0.000000 5.257779 
1 1 1    4    1   30 o   26.374   5.7203   10.204   3.8265   10.175   5.7325   10.227   5.1389   25.484   7.8445   25.714   7.3080 -0.2294464 10.72116 
1 1 1    4    1   31 o   35.497   4.7738   17.862   4.3132   20.290   6.1987   15.584   6.0054   36.541   6.7441   31.438   7.4320 5.103180 10.03580 
1 1 1    4    2    0 o  168.375   2.8033  370.401   12.326  378.869   17.763  362.536   17.119  170.238   3.9954  166.531   3.9364 3.707047 5.608819 
1 1 1    4    2    1 o  208.057   3.1858  565.690   17.310  582.053   25.103  550.858   23.901  210.957   4.5566  205.233   4.4593 5.723801 6.375538 
1 1 1    4    2    2 o  190.489   3.0373  474.195   15.110  469.206   21.210  479.335   21.530  189.408   4.2880  191.440   4.3064 -2.032181 6.077236 
1 1 1    4    2    3 o  218.218   3.3035  622.478   18.826  623.954   26.684  621.015   26.563  218.355   4.6795  217.842   4.6693 0.5138397 6.610588 
1 1 1    4    2    5 o  214.661   4.6679  602.992   26.168   0.0000   0.0000  602.992   26.168  ?   ?   214.661   4.6679 0.000000 4.667917 
1 1 1    4    2    6 o   46.593   2.7016   28.459   3.2732   25.532   4.4908   31.776   4.7809   44.016   3.9488   49.161   3.7523 -5.144772 5.447238 
1 1 1    4    2    8 o  150.676   2.8346  296.568   11.154  313.509   16.407  282.009   15.210  154.889   4.0561  146.904   3.9645 7.984756 5.671765 
1 1 1    4    2    9 o  400.290   5.2531  2094.96   54.914  2097.48   77.848  2092.46   77.475  400.270   7.4473  399.794   7.4205 0.4761353 10.51313 
1 1 1    4    2   10 o  391.846   5.1896  2007.66   53.106  1903.88   70.757  2141.54   80.364  381.355   7.1047  404.380   7.6099 -23.02570 10.41089 
1 1 1    4    2   11 o  169.484   3.0389  375.280   13.451  364.725   18.499  387.119   19.592  167.042   4.2407  172.089   4.3594 -5.046600 6.081785 
1 1 1    4    2   12 f  194.194   3.2439  492.783   16.451  475.490   22.496  512.662   24.120  190.691   4.5174  197.995   4.6648 -7.304214 6.493608 
1 1 1    4    2   13 o  134.620   4.0941  237.005   14.393   0.0000   0.0000  237.005   14.393  ?   ?   134.620   4.0941 0.000000 4.094062 
1 1 1    4    2   14 o  109.211   2.7882  155.893   7.9522  162.355   11.290  149.529   11.203  111.401   3.8806  106.903   4.0129 4.497581 5.582286 
1 1 1    4    2   15 o  178.953   3.1618  418.855   14.776  406.638   20.333  432.530   21.511  176.185   4.4191  181.692   4.5334 -5.507156 6.330932 
1 1 1    4    2   16 o   79.864   4.1278   83.802   8.5798   0.0000   0.0000   83.802   8.5798  ?   ?    79.864   4.1278 0.000000 4.127768 
1 1 1    4    2   17 o  149.846   3.0138  293.822   11.794  294.128   16.473  293.500   16.893  149.770   4.2116  149.594   4.3243 0.1768188 6.036285 
1 1 1    4    2   18 o  252.832   3.8671  838.039   25.534  828.666   35.516  848.067   36.735  250.931   5.4196  253.806   5.5422 -2.874985 7.751694 
1 1 1    4    2   19 o   58.524   3.0633   44.968   4.6656   41.741   6.2540   49.017   7.0062   56.227   4.2915   60.936   4.4330 -4.709297 6.170021 
1 1 1    4    2   20 o   29.346   4.3467   11.553   3.2305   10.294   4.2537   13.270   4.9657   27.388   6.1031   31.135   6.3230 -3.746395 8.787940 
1 1 1    4    2   21 o  177.492   3.2831  412.976   15.218  414.591   21.301  411.292   21.748  177.505   4.5952  176.763   4.7113 0.7421722 6.581184 
1 1 1    4    2   22 o  103.185   2.9970  139.568   8.0761  133.141   10.948  147.241   11.962  100.599   4.1672  105.761   4.3309 -5.161400 6.010232 
1 1 1    4    2   24 o   72.066   3.1612   68.298   5.9493   69.534   8.0411   66.802   8.8433   72.382   4.2728   70.788   4.8123 1.594421 6.435456 
1 1 1    4    2   25 o   72.351   3.1898   69.022   6.0271   72.204   8.2254   65.333   8.8568   73.591   4.2986   69.777   4.8913 3.813911 6.511744 
1 1 1    4    2   26 o   11.143   4.8349  -0.2895   2.6076   1.8813   3.3121  -3.8294   4.2294   14.861   5.8372   11.807   5.5203 3.053907 8.034133 
1 1 1    4    2   27 o   37.966   3.9505   19.476   3.8596   23.820   5.3220   14.656   5.6055   41.639   4.9938   31.783   6.9474 9.856277 8.555921 
1 1 1    4    2   28 o   42.730   3.9318   24.748   4.3382   29.358   6.1078   20.055   6.1630   45.984   5.1761   37.223   6.5807 8.760891 8.372445 
1 1 1    4    2   29 o   45.695   3.9387   28.447   4.6543   28.544   6.4762   28.343   6.6936   44.820   5.6590   44.505   5.9049 0.3150368 8.178769 
1 1 1    4    2   30 o   16.677   6.0792   3.5799   3.4376   7.2107   5.1130   0.5849   4.6438   21.921   7.4625   15.012   6.4829 6.909224 9.885201 
1 1 1    4    2   31 o   19.397   6.2318   5.5693   3.5808   6.9662   5.1388   4.2509   4.9924   21.448   7.4738   18.491   7.1939 2.956835 10.37353 
1 1 1    4    3    0 o  106.543   2.3843  148.297   6.6341  154.041   9.5526  142.945   9.2203  108.559   3.3695  104.576   3.3761 3.983063 4.769839 
1 1 1    4    3    1 o  106.820   2.4217  149.079   6.7556  137.504   9.1742  162.791   9.9849  102.560   3.4253  111.593   3.4262 -9.032738 4.844745 
1 1 1    4    3    2 o   81.549   3.3750   86.939   7.1878   86.939   7.1878   0.0000   0.0000   81.549   3.3750  ?   ?  0.000000 3.375048 
1 1 1    4    3    3 o  252.529   3.6479  833.886   24.057  846.930   34.601  821.682   33.470  254.307   5.2101  250.501   5.1163 3.806229 7.302145 
1 1 1    4    3    4 f  210.274   3.2521  577.965   17.858  611.768   26.490  549.804   24.179  216.210   4.6915  204.985   4.5166 11.22501 6.512298 
1 1 1    4    3    5 o  206.974   3.2512  559.868   17.573  597.942   26.283  529.085   23.632  213.792   4.7074  201.122   4.4994 12.66997 6.511857 
1 1 1    4    3    7 o  444.900   5.7354  2588.93   66.638  2563.28   93.030  2615.95   95.499  442.331   8.0534  446.828   8.1840 -4.497498 11.48197 
1 1 1    4    3    8 o  381.388   5.0460  1901.59   50.258  1876.17   69.909  1928.78   72.303  378.614   7.0703  383.867   7.2124 -5.252991 10.09993 
1 1 1    4    3    9 o  188.041   4.4751  462.163   21.976   0.0000   0.0000  462.163   21.976  ?   ?   188.041   4.4751 0.000000 4.475051 
1 1 1    4    3   10 o  200.944   3.2658  527.551   17.138  513.637   23.607  543.057   24.921  198.221   4.5603  203.813   4.6820 -5.591614 6.535859 
1 1 1    4    3   11 o  217.579   3.4296  618.619   19.487  605.638   26.931  632.885   28.233  215.208   4.7919  219.987   4.9143 -4.779312 6.863879 
1 1 1    4    3   12 o  147.490   2.9317  284.242   11.292  285.920   15.903  282.535   16.037  147.876   4.1180  146.995   4.1777 0.8808594 5.866079 
1 1 1    4    3   13 o  127.611   2.8229  212.822   9.4075  207.926   12.914  218.357   13.732  126.084   3.9221  129.200   4.0698 -3.115593 5.652050 
1 1 1    4    3   14 o  105.225   2.7368  144.734   7.5208  143.199   10.396  146.419   10.894  104.613   3.8051  105.775   3.9437 -1.161774 5.480135 
1 1 1    4    3   15 o  120.486   2.8150  189.836   8.8575  200.703   12.658  179.409   12.399  123.801   3.9151  117.037   4.0566 6.763824 5.637736 
1 1 1    4    3   16 o  120.706   3.9347  190.909   12.403  190.909   12.403   0.0000   0.0000  120.706   3.9347  ?   ?  0.000000 3.934681 
1 1 1    4    3   17 f   38.058   3.5180   19.131   3.4569   16.363   4.5491   22.915   5.3182   34.918   5.1426   41.466   5.0128 -6.547989 7.181530 
1 1 1    4    3   18 o   40.393   3.5747   21.546   3.7319   23.793   4.9471   18.580   5.6849   42.325   4.5469   37.061   6.0850 5.264614 7.596148 
1 1 1    4    3   19 o   27.011   4.5995   9.8513   3.1282   11.332   4.1721   7.9498   4.7278   28.818   5.7452   24.247   7.0464 4.571325 9.091702 
1 1 1    4    3   20 o   86.429   2.9378   97.821   6.6309   95.313   8.9678  100.847   9.8491   85.206   4.0302   87.611   4.3047 -2.405289 5.896857 
1 1 1    4    3   23 o   74.360   3.1176   72.616   6.0542   67.573   7.8155   80.181   9.5733   71.444   4.2074   77.708   4.7400 -6.263962 6.338002 
1 1 1    4    3   24 o   39.255   3.8797   20.559   3.9252   19.405   5.1220   22.202   6.1101   37.765   5.3425   40.246   5.9964 -2.481133 8.031119 
1 1 1    4    3   25 o  111.061   3.1077  162.709   9.0136  165.365   12.491  159.825   13.019  111.452   4.2917  109.436   4.5555 2.015633 6.258673 
1 1 1    4    3   26 o   25.911   5.0552   9.3476   3.2979   12.475   4.5546   5.9007   4.7814   29.706   6.0758   21.119   7.2164 8.587429 9.433540 
1 1 1    4    3   27 o   33.512   4.1918   15.317   3.5883   17.221   4.8037   12.913   5.3973   35.098   5.4150   29.665   7.0676 5.432911 8.903515 
1 1 1    4    3   28 o   44.669   3.8350   27.045   4.4303   27.826   5.8714   26.013   6.7510   44.692   5.1231   42.558   6.2615 2.133690 8.090281 
1 1 1    4    3   30 o   38.713   4.7912   21.208   4.7406   18.451   6.4683   24.407   6.9679   34.298   7.4359   40.020   6.9172 -5.722618 10.15575 
1 1 1    4    4    0 o  229.562   3.3787  688.951   20.256  675.033   28.076  704.058   29.252  227.100   4.7340  231.920   4.8297 -4.819748 6.762872 
1 1 1    4    4    1 o  313.785   4.2557  1288.19   34.874  1301.82   49.859  1275.14   48.797  315.122   6.0585  311.891   5.9909 3.231720 8.520381 
1 1 1    4    4    2 o   73.847   2.3802   71.250   4.5903   72.687   6.4805   69.804   6.5028   74.567   3.3279   73.071   3.4077 1.496071 4.763121 
1 1 1    4    4    3 o  177.929   2.9628  413.740   13.767  429.547   19.955  399.383   19.018  181.217   4.2166  174.742   4.1674 6.475189 5.928509 
1 1 1    4    4    6 o  456.373   5.8681  2724.51   69.937  2731.63   99.162  2717.47   98.653  456.554   8.3168  455.373   8.2957 1.180695 11.74680 
1 1 1    4    4    7 o  192.258   3.1710  482.880   15.921  494.180   22.859  472.234   22.188  194.448   4.5016  190.083   4.4697 4.365387 6.343653 
1 1 1    4    4    8 o  101.026   3.6706  133.358   9.6844  133.358   9.6844   0.0000   0.0000  101.026   3.6706  ?   ?  0.000000 3.670641 
1 1 1    4    4    9 o  275.673   3.9627  993.148   28.528  991.525   40.164  994.800   40.530  275.335   5.5857  275.786   5.6274 -0.4509277 7.928882 
1 1 1    4    4   11 o  466.975   6.0207  2854.94   73.423  2874.08  104.406  2836.22  103.275  467.913   8.5441  464.832   8.5076 3.081421 12.05735 
1 1 1    4    4   13 o  155.300   2.9854  315.288   12.108  298.121   16.275  336.568   18.120  150.934   4.1289  160.354   4.3269 -9.420349 5.980784 
1 1 1    4    4   14 o  120.668   2.8180  190.382   8.8803  184.012   12.081  197.871   13.098  118.559   3.9018  122.928   4.0800 -4.369026 5.645407 
1 1 1    4    4   15 o   99.235   2.8043  128.799   7.2675  132.544   10.104  124.786   10.461  100.595   3.8461   97.585   4.1048 3.009193 5.625146 
1 1 1    4    4   16 o  228.201   3.6260  682.119   21.609  657.403   29.174  712.161   32.164  223.715   4.9935  232.762   5.2913 -9.046234 7.275502 
1 1 1    4    4   17 o   66.448   4.5427   58.242   7.8357   0.0000   0.0000   58.242   7.8357  ?   ?    66.448   4.5427 0.000000 4.542670 
1 1 1    4    4   18 o   98.691   4.2361  127.852   10.918   0.0000   0.0000  127.852   10.918  ?   ?    98.691   4.2361 0.000000 4.236142 
1 1 1    4    4   19 o  138.309   3.0485  250.526   11.011  237.210   14.620  267.979   16.738  134.410   4.1651  142.798   4.4883 -8.387985 6.123138 
1 1 1    4    4   21 o   63.661   3.1717   53.148   5.2730   47.639   6.8581   61.113   8.2466   59.993   4.4082   67.936   4.6767 -7.942940 6.426760 
1 1 1    4    4   22 o  210.310   3.6121  581.482   19.839  603.304   28.317  560.447   27.802  213.514   5.0784  205.739   5.1745 7.775726 7.250217 
1 1 1    4    4   23 o   55.681   5.2725   41.596   7.5756   0.0000   0.0000   41.596   7.5756  ?   ?    55.681   5.2725 0.000000 5.272492 
1 1 1    4    4   24 o   33.542   6.8333   15.828   5.7825   0.0000   0.0000   15.828   5.7825  ?   ?    33.542   6.8333 0.000000 6.833333 
1 1 1    4    4   25 o   56.872   3.2926   42.907   4.8693   42.708   6.6046   43.144   7.2071   56.350   4.5262   56.485   4.9354 -0.1350136 6.696615 
1 1 1    4    4   26 o   18.701   5.5206   4.8687   2.8819   4.2029   3.5806   6.0931   4.8559   18.072   6.2419   21.300   7.2725 -3.228142 9.583864 
1 1 1    4    4   27 o   43.006   3.7714   24.976   4.1929   30.010   5.7391   19.215   6.1405   46.729   4.7698   36.388   6.7090 10.34097 8.231703 
1 1 1    4    4   28 o   19.570   5.8780   5.4987   3.2456   0.8095   4.0603   13.798   5.4016   14.579   6.1721   30.364   6.9606 -15.78509 9.302951 
1 1 1    4    4   29 o   75.780   4.9882   80.556   9.8166   0.0000   0.0000   80.556   9.8166  ?   ?    75.780   4.9882 0.000000 4.988216 
1 1 1    4    4   30 o   26.772   6.1403   10.833   4.2017   6.2885   5.7042   16.223   6.2125   20.896   7.7931   31.900   7.5709 -11.00422 10.86512 
1 1 1    4    5    0 o  277.952   3.8780  1010.35   28.149  1014.35   39.884  1006.37   39.736  278.288   5.4879  277.191   5.4892 1.096710 7.761950 
1 1 1    4    5    1 o  353.617   4.6935  1636.24   43.343  1604.32   59.897  1671.32   62.800  349.802   6.5567  356.991   6.7361 -7.189178 9.400274 
1 1 1    4    5    2 o   82.558   2.4161   89.044   5.2091   83.434   7.1169   95.517   7.6451   79.895   3.4110   85.484   3.4245 -5.589012 4.833443 
1 1 1    4    5    4 o  186.211   3.0758  453.025   14.957  465.605   21.497  441.221   20.824  188.724   4.3618  183.716   4.3403 5.007233 6.153361 
1 1 1    4    5    5 o  143.206   2.7863  267.890   10.420  255.302   14.192  282.617   15.350  139.774   3.8879  147.059   3.9969 -7.284317 5.575870 
1 1 1    4    5    6 f  461.823   5.9457  2789.60   71.709  2798.42  101.598  2780.85  101.227  462.164   8.4177  460.712   8.4134 1.452179 11.90145 
1 1 1    4    5    7 o  181.671   3.1180  431.161   14.793  418.288   20.231  445.954   21.686  178.899   4.3302  184.714   4.4956 -5.814911 6.241879 
1 1 1    4    5    8 f  222.656   4.9270  648.171   28.649   0.0000   0.0000  648.171   28.649  ?   ?   222.656   4.9270 0.000000 4.927044 
1 1 1    4    5    9 o   69.780   2.8174   63.611   5.1343   63.013   7.0161   64.300   7.5334   69.327   3.8909   70.016   4.1384 -0.6887283 5.680305 
1 1 1    4    5   10 f  166.141   3.0275  360.658   13.136  372.815   18.857  349.198   18.308  168.864   4.2761  163.427   4.2896 5.436630 6.056900 
1 1 1    4    5   11 o  214.904   3.4324  603.684   19.264  626.052   27.863  583.201   26.663  218.732   4.8778  211.117   4.8360 7.614670 6.868747 
1 1 1    4    5   12 o  133.084   2.8798  231.497   10.009  234.873   14.041  228.009   14.271  133.988   4.0128  132.008   4.1395 1.980438 5.765207 
1 1 1    4    5   13 o   61.851   2.9200   50.018   4.7165   48.511   6.3578   51.863   7.0336   60.743   4.0308   62.785   4.3159 -2.042278 5.905455 
1 1 1    4    5   14 o  139.358   2.9488  254.021   10.732  251.741   14.797  256.552   15.589  138.622   4.0873  139.920   4.2661 -1.297668 5.908139 
1 1 1    4    5   15 o  200.323   3.3857  525.384   17.712  512.131   24.090  540.978   26.131  197.544   4.6696  202.973   4.9298 -5.428894 6.790316 
1 1 1    4    5   16 o   79.909   2.9094   83.561   6.0715   88.198   8.3274   78.299   8.8711   82.026   3.8874   77.118   4.4233 4.908661 5.888803 
1 1 1    4    5   17 o   45.135   3.4976   26.852   4.0905   26.701   5.5580   27.030   6.0419   44.817   4.8247   45.026   5.2361 -0.2082138 7.120027 
1 1 1    4    5   18 o   79.711   4.7517   83.838   9.8466   87.717   13.929   79.964   13.922   81.150   6.6304   77.377   6.9641 3.773819 9.615678 
1 1 1    4    5   20 o  141.492   3.1195  262.436   11.527  252.381   15.501  274.876   17.241  138.516   4.2851  144.485   4.5692 -5.969025 6.264143 
1 1 1    4    5   21 o   64.820   3.1830   55.125   5.3881   55.899   7.3017   54.200   7.9837   65.003   4.3260   63.903   4.8195 1.100342 6.476232 
1 1 1    4    5   22 o  118.853   3.0752  185.485   9.5451  184.262   12.886  186.972   14.208  118.183   4.1752  118.927   4.5747 -0.7438736 6.193508 
1 1 1    4    5   23 o   72.670   3.1268   69.503   5.9341   71.758   8.0305   66.792   8.8073   73.492   4.2017   70.709   4.7979 2.782951 6.377599 
1 1 1    4    5   24 o   22.688   5.3745   7.1925   3.1354   8.1924   3.9899   5.5781   5.0699   24.107   6.2762   21.078   7.4188 3.029068 9.717465 
1 1 1    4    5   25 o   35.480   4.1215   17.016   3.7478   24.099   5.0773   8.5373   5.5552   42.112   4.6967   24.568   7.7483 17.54427 9.060608 
1 1 1    4    5   26 o   35.314   4.0081   16.926   3.6309   12.639   4.4943   24.981   6.1612   29.754   5.9911   42.251   5.7319 -12.49638 8.291432 
1 1 1    4    5   27 o   26.617   5.1418   10.048   3.4448   10.298   4.5469   9.7120   5.2776   26.402   6.6097   25.437   7.4600 0.9650116 9.966924 
1 1 1    4    5   28 o   21.743   6.2752   6.9891   3.7612   8.6246   5.2590   5.2766   5.3814   23.828   7.5415   20.132   7.5573 3.695274 10.67646 
1 1 1    4    5   29 o   40.141   6.6845   24.335   6.7609   0.0000   0.0000   24.335   6.7609  ?   ?    40.141   6.6845 0.000000 6.684523 
1 1 1    4    6    0 o  415.645   5.3754  2260.78   58.349  2296.28   83.874  2227.50   81.224  418.420   7.6758  412.136   7.5466 6.283783 10.76421 
1 1 1    4    6    3 o  130.773   2.7001  223.394   9.2213  213.808   12.623  234.364   13.503  127.912   3.7788  133.918   3.8611 -6.005417 5.402500 
1 1 1    4    6    4 o   30.902   3.4679   12.634   2.7504   16.663   3.9938   8.9992   3.7933   35.433   4.4116   25.724   5.7867 9.708645 7.276524 
1 1 1    4    6    5 o  501.255   6.3830  3287.18   83.557  3301.23  118.602  3273.34  117.736  501.835   9.0498  499.717   9.0218 2.118378 12.77853 
1 1 1    4    6    6 o  210.043   3.3503  576.400   18.378  591.697   26.366  561.945   25.629  212.753   4.7454  207.336   4.7334 5.417328 6.702491 
1 1 1    4    6    7 o  271.703   3.9266  964.743   27.862  965.486   39.290  963.991   39.516  271.697   5.5374  271.483   5.5736 0.2133484 7.856709 
1 1 1    4    6    8 o  192.374   3.2166  483.533   16.160  487.764   22.832  479.285   22.876  193.156   4.5263  191.467   4.5749 1.688644 6.435595 
1 1 1    4    6    9 o  231.036   3.5630  697.605   21.498  708.915   30.593  686.572   30.215  232.799   5.0320  229.100   5.0502 3.699417 7.129211 
1 1 1    4    6   10 f  224.265   3.5365  657.448   20.712  662.674   29.258  652.198   29.325  225.034   4.9786  223.244   5.0299 1.790710 7.077150 
1 1 1    4    6   11 o  228.544   3.5756  683.035   21.341  688.624   30.126  677.406   30.235  229.311   5.0306  227.428   5.0906 1.883392 7.156888 
1 1 1    4    6   12 o  231.942   3.6226  703.831   21.943  700.773   30.541  707.095   31.547  231.224   5.0578  232.239   5.2015 -1.015259 7.255089 
1 1 1    4    6   13 o  163.756   3.0940  350.786   13.232  359.496   18.691  342.037   18.733  165.635   4.3211  161.547   4.4404 4.087891 6.195867 
1 1 1    4    6   14 o  157.908   3.0820  326.291   12.709  309.804   17.035  346.991   19.088  153.720   4.2434  162.644   4.4938 -8.924484 6.180694 
1 1 1    4    6   15 f  140.589   2.9960  258.667   11.000  252.714   14.960  265.672   16.229  138.822   4.1266  142.300   4.3672 -3.478531 6.008421 
1 1 1    4    6   16 o  110.581   2.9048  160.052   8.3885  174.670   12.005  146.103   11.727  115.400   3.9834  105.509   4.2558 9.891014 5.829180 
1 1 1    4    6   18 f   58.595   4.8403   45.481   7.3405   0.0000   0.0000   45.481   7.3405  ?   ?    58.595   4.8403 0.000000 4.840328 
1 1 1    4    6   19 o  100.536   2.9888  132.426   7.8472  133.179   10.741  131.563   11.492  100.675   4.0855  100.012   4.4000 0.6627655 6.004240 
1 1 1    4    6   20 o   73.918   3.1075   71.654   5.9986   74.658   8.2215   68.234   8.7718   75.203   4.2030   71.784   4.7052 3.419312 6.309049 
1 1 1    4    6   21 o   86.070   4.1143   97.621   9.2480   97.621   9.2480   0.0000   0.0000   86.070   4.1143  ?   ?  0.000000 4.114317 
1 1 1    4    6   22 o   23.324   5.4328   7.5341   3.2476   8.4152   4.0648   5.9788   5.4002   24.581   6.3024   21.971   7.6612 2.609674 9.920392 
1 1 1    4    6   23 o   87.885   3.0640  101.769   7.0324   99.331   9.3467  104.949   10.676   86.507   4.1373   88.626   4.6287 -2.118980 6.208217 
1 1 1    4    6   24 o   44.891   3.6152   26.891   4.2023   24.739   5.2671   30.660   6.9706   42.691   4.8080   47.212   5.7738 -4.521366 7.513602 
1 1 1    4    6   25 o   76.335   3.1027   77.208   6.1852   77.708   8.3983   76.615   9.1433   75.992   4.2489   75.219   4.6778 0.7727814 6.319383 
1 1 1    4    6   26 o   29.298   4.7375   11.951   3.5010   12.964   4.5550   10.489   5.4727   30.022   6.0192   26.483   7.5468 3.539568 9.653263 
1 1 1    4    6   27 o   38.596   4.2209   20.466   4.1852   21.331   5.6882   19.445   6.1797   38.594   5.8250   36.274   6.7725 2.320004 8.932908 
1 1 1    4    6   28 o   25.760   6.0711   9.9072   4.0174   13.306   6.0457   7.2199   5.3761   28.925   7.8174   21.996   7.6455 6.929356 10.93462 
1 1 1    4    6   29 o   46.240   4.3926   29.921   5.2406   40.477   7.9927   21.961   6.9409   52.467   5.9378   37.384   7.3713 15.08268 9.465367 
1 1 1    4    7    1 o  190.912   3.1071  476.149   15.491  462.743   21.224  491.433   22.662  188.162   4.3192  193.900   4.4754 -5.738480 6.219720 
1 1 1    4    7    2 o  202.259   3.2264  534.443   17.042  522.957   23.441  547.318   24.820  200.027   4.4874  204.626   4.6445 -4.598709 6.458222 
1 1 1    4    7    3 o  142.479   4.0281  265.280   14.988   0.0000   0.0000  265.280   14.988  ?   ?   142.479   4.0281 0.000000 4.028101 
1 1 1    4    7    4 o  417.190   5.4548  2275.95   59.430  2239.31   82.369  2315.74   85.831  413.531   7.6271  420.499   7.8160 -6.967957 10.92073 
1 1 1    4    7    5 o  305.429   4.2578  1219.24   33.962  1198.30   46.914  1242.30   49.229  302.661   5.9354  308.150   6.1173 -5.489105 8.523568 
1 1 1    4    7    6 o  137.522   2.8308  247.059   10.167  250.916   14.210  243.015   14.552  138.562   3.9270  136.359   4.0864 2.203888 5.667424 
1 1 1    4    7    7 o  259.337   3.8223  879.000   25.887  870.931   36.099  887.542   37.143  258.032   5.3570  260.472   5.4604 -2.439941 7.649377 
1 1 1    4    7    8 o   84.903   2.8220   94.181   6.2572   96.031   8.6460   92.146   9.0668   85.712   3.8626   83.954   4.1354 1.758293 5.658772 
1 1 1    4    7    9 o  264.255   3.9127  913.072   27.002  940.284   39.020  888.067   37.405  267.976   5.5757  260.438   5.4996 7.537201 7.831563 
1 1 1    4    7   10 o   20.375   5.6291   5.6046   3.0946   3.4126   3.9927   8.9026   4.8974   17.951   6.5504   25.650   7.0795 -7.698456 9.645026 
1 1 1    4    7   11 o  111.105   2.8429  161.379   8.2487  157.294   11.171  166.278   12.232  109.632   3.9016  112.702   4.1561 -3.070221 5.700508 
1 1 1    4    7   12 o   70.928   4.2952   66.156   7.9185   0.0000   0.0000   66.156   7.9185  ?   ?    70.928   4.2952 0.000000 4.295181 
1 1 1    4    7   13 o  263.214   3.9525  907.813   27.169  889.318   37.281  928.762   39.677  260.099   5.4885  265.729   5.7175 -5.629791 7.925470 
1 1 1    4    7   14 o  121.199   2.9095  192.209   9.2088  203.016   13.013  181.369   13.033  124.443   4.0043  117.592   4.2440 6.850319 5.834895 
1 1 1    4    7   15 f   82.455   7.5074   90.881   15.989   0.0000   0.0000   90.881   15.989  ?   ?    82.455   7.5074 0.000000 7.507398 
1 1 1    4    7   17 o   26.336   4.8337   9.4085   3.2020   8.2877   4.1292   11.099   5.0710   24.576   6.3783   28.377   6.9078 -3.801096 9.402214 
1 1 1    4    7   18 o  232.054   5.4121  710.655   32.798   0.0000   0.0000  710.655   32.798  ?   ?   232.054   5.4121 0.000000 5.412066 
1 1 1    4    7   19 o   23.149   5.6125   7.3728   3.3579   10.144   4.4980   3.8847   5.0468   27.097   6.4493   19.547   7.3223 7.550491 9.757565 
1 1 1    4    7   20 o   37.649   3.9087   18.849   3.7872   17.467   4.8653   20.974   6.0328   35.939   5.3467   39.275   6.0781 -3.336037 8.095062 
1 1 1    4    7   21 o   80.590   3.0535   85.314   6.4264   92.625   8.9472   77.522   9.2364   83.774   4.0896   76.386   4.6523 7.388245 6.194270 
1 1 1    4    7   22 o   36.959   3.8993   18.267   3.7068   18.397   4.8987   18.093   5.6699   36.748   5.2540   36.149   6.2310 0.5991859 8.150499 
1 1 1    4    7   23 o   68.819   3.1190   62.517   5.6056   60.833   7.4492   64.716   8.5115   67.448   4.2508   69.386   4.7253 -1.937920 6.355943 
1 1 1    4    7   24 o   26.071   5.0613   9.4762   3.3217   8.9107   4.1715   10.456   5.4913   24.957   6.3768   26.825   7.5302 -1.867760 9.867504 
1 1 1    4    7   25 o   41.908   3.8520   23.723   4.1686   22.224   5.2708   26.227   6.8116   40.028   5.1625   42.986   6.2510 -2.957111 8.107165 
1 1 1    4    7   26 o   18.304   5.7286   4.7156   3.0428   2.2719   3.6490   10.293   5.5127   15.504   6.1151   26.046   7.6203 -10.54224 9.770549 
1 1 1    4    7   27 o   55.930   3.7512   42.534   5.4475   44.467   7.7928   40.687   7.6179   56.043   5.3910   53.481   5.5345 2.562695 7.726124 
1 1 1    4    7   28 o   35.514   5.3915   18.295   4.8433   22.305   6.9046   14.411   6.7956   37.869   7.2455   29.416   8.4190 8.453571 11.10754 
1 1 1    4    8    0 o   87.783   2.5278  100.650   5.7948  107.867   8.2758   93.708   8.1168   90.863   3.4876   84.687   3.6701 6.175880 5.062879 
1 1 1    4    8    1 o  186.180   3.1215  452.831   15.177  445.880   21.042  460.370   21.912  184.704   4.3623  187.677   4.4707 -2.972855 6.246342 
1 1 1    4    8    2 o  115.948   2.6799  175.610   8.1148  190.053   11.717  162.296   11.250  120.602   3.7201  111.445   3.8653 9.157288 5.364712 
1 1 1    4    8    3 o  259.854   3.7942  882.368   25.748  896.415   36.783  868.870   36.055  261.815   5.3797  257.763   5.3561 4.052185 7.591365 
1 1 1    4    8    4 o  248.253   3.7023  805.344   24.003  811.953   34.035  798.805   33.855  249.176   5.2303  247.149   5.2454 2.026749 7.407447 
1 1 1    4    8    5 o  107.007   2.7180  149.581   7.5955  147.355   10.441  152.083   11.070  106.186   3.7651  107.872   3.9296 -1.686363 5.442207 
1 1 1    4    8    6 o  296.249   4.1882  1147.32   32.403  1117.48   44.323  1181.58   47.490  292.213   5.8082  300.449   6.0525 -8.235596 8.388515 
1 1 1    4    8    7 o   89.871   2.8096  105.528   6.5941  106.130   8.9748  104.821   9.7206   90.104   3.8141   89.537   4.1572 0.5668640 5.641726 
1 1 1    4    8    8 o  155.560   3.0133  316.257   12.241  307.824   16.703  326.042   17.993  153.411   4.1691  157.872   4.3641 -4.461609 6.035478 
1 1 1    4    8    9 o  212.793   3.4660  592.127   19.261  587.058   26.765  597.571   27.739  211.733   4.8405  213.604   4.9726 -1.870468 6.939528 
1 1 1    4    8   10 o   75.027   2.9035   73.596   5.6889   68.524   7.4775   80.567   8.7658   72.246   3.9786   78.322   4.3021 -6.076347 5.859788 
1 1 1    4    8   11 f  162.982   3.1097  347.485   13.236  342.941   18.184  352.605   19.303  161.777   4.3040  164.013   4.5066 -2.236023 6.231719 
1 1 1    4    8   12 o   24.858   5.0032   8.4026   3.1355   11.396   4.1633   4.4795   4.7664   28.940   5.7114   20.008   7.1770 8.931543 9.172236 
1 1 1    4    8   13 o  174.572   3.2475  398.986   14.805  407.620   20.896  390.282   20.981  176.230   4.5402  172.418   4.6596 3.812271 6.505810 
1 1 1    4    8   15 o  100.479   2.9544  132.182   7.7524  143.826   10.957  120.508   10.970  104.695   4.0074   95.787   4.3855 8.908142 5.940684 
1 1 1    4    8   16 o   76.808   2.9814   77.256   5.9803   73.538   7.9691   82.050   9.0483   74.730   4.0990   78.898   4.4090 -4.168541 6.020110 
1 1 1    4    8   17 o  142.577   3.1397  266.372   11.690  281.357   16.721  252.043   16.350  146.290   4.3767  138.428   4.5228 7.862305 6.293789 
1 1 1    4    8   18 o   28.523   5.8810   11.161   4.2351   14.706   6.0528   7.7615   5.9278   32.579   7.2956   24.485   8.0295 8.093836 10.84896 
1 1 1    4    8   19 o  141.095   3.1750  261.223   11.699  260.290   16.038  262.285   17.104  140.536   4.3698  140.989   4.6453 -0.4531403 6.377592 
1 1 1    4    8   20 o   69.539   3.0912   63.507   5.6138   62.463   7.4856   64.848   8.4864   68.677   4.1938   69.862   4.6785 -1.185234 6.283053 
1 1 1    4    8   21 o   48.162   3.4022   30.720   4.2516   24.563   5.3364   41.420   7.0351   42.704   4.8723   55.583   4.8965 -12.87928 6.907635 
1 1 1    4    8   22 o   54.579   3.3638   39.505   4.7713   44.684   6.5013   33.459   7.0242   57.774   4.3407   49.555   5.5216 8.219757 7.023513 
1 1 1    4    8   23 o   67.483   3.2544   60.289   5.7353   62.036   7.5933   57.968   8.7512   67.983   4.2991   65.311   5.1731 2.672081 6.726341 
1 1 1    4    8   24 f   32.500   4.5578   14.518   3.7620   14.672   4.8463   14.284   5.9676   32.127   5.9967   31.098   7.4465 1.028887 9.560915 
1 1 1    4    8   25 o   55.277   3.4699   41.044   4.9836   44.346   6.8454   37.320   7.2696   56.848   4.6517   51.643   5.4736 5.204826 7.183244 
1 1 1    4    8   26 o   16.246   5.9731   3.2325   3.3288   6.2155   4.2651  -1.4163   5.3245   20.733   6.8116   14.688   6.6108 6.044390 9.492105 
1 1 1    4    8   28 o   28.938   6.0038   12.624   4.3885   11.820   6.0506   13.516   6.3748   26.711   8.0262   28.461   8.1567 -1.749863 11.44342 
1 1 1    4    9    0 o  198.366   3.2051  514.086   16.604  500.711   22.813  529.150   24.211  195.718   4.4633  201.193   4.6080 -5.474411 6.415191 
1 1 1    4    9    1 o  212.884   4.8020  592.519   26.697   0.0000   0.0000  592.519   26.697  ?   ?   212.884   4.8020 0.000000 4.802041 
1 1 1    4    9    2 o  141.147   2.8315  260.259   10.437  258.144   14.474  262.550   15.064  140.542   3.9437  141.732   4.0699 -1.190002 5.667150 
1 1 1    4    9    3 o  170.413   3.0350  379.417   13.507  364.381   18.304  397.396   20.015  166.960   4.1979  174.351   4.3957 -7.390732 6.078198 
1 1 1    4    9    4 o   17.133   5.5261   3.7232   2.8136   4.9858   3.7552   2.1073   4.2482   19.810   6.3836   16.828   6.6105 2.982716 9.189639 
1 1 1    4    9    5 o  155.280   3.0021  315.056   12.174  306.866   16.636  324.497   17.863  153.201   4.1582  157.531   4.3419 -4.330383 6.011889 
1 1 1    4    9    6 o  122.684   2.8525  196.676   9.1393  205.908   13.007  187.673   12.844  125.488   3.9690  119.797   4.1055 5.691269 5.710374 
1 1 1    4    9    7 o  276.855   4.0441  1002.62   29.240  976.758   40.050  1032.15   42.788  273.035   5.6168  280.632   5.8384 -7.596436 8.101506 
1 1 1    4    9    8 o  156.255   3.0608  319.211   12.490  306.931   16.936  333.856   18.494  153.133   4.2348  159.690   4.4347 -6.557114 6.131901 
1 1 1    4    9    9 o   77.724   2.8921   78.989   5.8703   78.214   7.9697   79.908   8.6793   77.194   3.9667   77.995   4.2774 -0.8011322 5.833628 
1 1 1    4    9   10 o  153.522   3.0593  308.325   12.265  306.165   16.931  310.711   17.793  152.852   4.2414  153.959   4.4254 -1.106308 6.129735 
1 1 1    4    9   11 o   81.601   2.9129   87.118   6.2076   97.100   8.7659   77.077   8.7918   86.082   3.8993   76.531   4.4177 9.551155 5.892426 
1 1 1    4    9   13 o  116.466   3.0038  177.571   9.1362  183.508   12.760  171.326   13.087  118.263   4.1316  114.235   4.3868 4.027695 6.026107 
1 1 1    4    9   14 o  206.279   3.5056  557.711   18.885  579.362   27.193  537.542   26.246  209.849   4.9620  202.130   4.9721 7.718674 7.024450 
1 1 1    4    9   15 o   80.369   2.9900   84.589   6.2756   86.759   8.5919   82.108   9.1882   81.294   4.0470   78.913   4.4769 2.380676 6.034987 
1 1 1    4    9   16 o  123.613   3.0307  200.178   9.7836  219.321   14.094  182.374   13.592  129.198   4.1771  117.770   4.4194 11.42778 6.081043 
1 1 1    4    9   17 o  139.946   3.1317  256.773   11.446  264.486   16.035  248.762   16.342  141.770   4.3310  137.436   4.5532 4.334473 6.284027 
1 1 1    4    9   18 o   57.963   4.5216   44.560   6.7903   44.560   6.7903   0.0000   0.0000   57.963   4.5216  ?   ?  0.000000 4.521636 
1 1 1    4    9   19 o  165.717   3.3675  360.967   14.574  383.787   20.834  339.102   20.393  170.352   4.6832  160.041   4.8794 10.31062 6.763134 
1 1 1    4    9   20 o   21.745   5.4109   6.5554   3.0604   9.6948   4.0077   2.1639   4.7400   26.394   5.9557   17.297   6.9219 9.096836 9.131440 
1 1 1    4    9   21 o   64.898   3.2973   55.743   5.5701   55.562   7.3703   55.982   8.5057   64.457   4.4049   64.447   5.0953 0.1013947E-01 6.735347 
1 1 1    4    9   22 o   64.960   3.3228   56.004   5.6181   55.777   7.2518   56.344   8.8852   64.468   4.3325   64.353   5.3351 0.1151047 6.872653 
1 1 1    4    9   23 o   49.913   3.6318   33.368   4.7016   31.748   6.1218   35.698   7.3412   48.174   4.9357   50.775   5.6312 -2.600895 7.488052 
1 1 1    4    9   24 o   24.117   5.3959   8.3142   3.3136   9.1005   4.2629   7.1138   5.2669   24.922   6.4869   22.399   7.5743 2.523252 9.972453 
1 1 1    4    9   25 o   24.475   5.4862   8.6709   3.4199   11.074   4.4503   5.2046   5.3446   27.354   6.3517   20.118   7.5355 7.235620 9.855332 
1 1 1    4    9   27 o   26.413   6.0916   10.596   4.1161   14.319   5.7865   6.7833   5.8562   29.866   7.4452   21.306   7.9060 8.559917 10.85984 
1 1 1    4   10    0 o  167.454   3.0050  366.360   13.141  353.633   17.908  381.211   19.344  164.476   4.1692  170.761   4.3377 -6.285126 6.016450 
1 1 1    4   10    1 o  302.920   4.2279  1199.61   33.446  1165.28   45.589  1239.64   49.219  298.390   5.8503  307.729   6.1245 -9.339478 8.469696 
1 1 1    4   10    2 o  274.826   3.9583  987.343   28.410  981.667   39.661  993.324   40.714  273.886   5.5449  275.495   5.6590 -1.608704 7.922797 
1 1 1    4   10    3 o  168.086   3.0469  369.187   13.375  369.584   18.645  368.767   19.196  168.118   4.2467  167.925   4.3773 0.1934052 6.098815 
1 1 1    4   10    4 o   91.172   4.0653  108.701   9.6795   0.0000   0.0000  108.701   9.6795  ?   ?    91.172   4.0653 0.000000 4.065329 
1 1 1    4   10    5 o  150.025   2.9980  294.177   11.746  293.914   16.383  294.456   16.849  149.890   4.1854  150.020   4.3005 -0.1301575 6.001009 
1 1 1    4   10    6 o  130.666   2.9285  223.183   9.9930  238.960   14.464  208.774   13.823  135.135   4.0984  126.305   4.1906 8.829399 5.861563 
1 1 1    4   10    7 o   50.234   3.2374   33.139   4.2245   35.551   5.8982   30.599   6.0534   51.919   4.3913   48.076   4.8895 3.843033 6.571973 
1 1 1    4   10    8 o  113.125   2.8823  167.355   8.5150  171.928   11.961  162.656   12.125  114.581   3.9973  111.435   4.1663 3.146263 5.773801 
1 1 1    4   10    9 o   81.157   2.8630   86.154   6.0680   79.486   8.0814   94.771   9.1876   77.788   3.9916   85.038   4.1371 -7.250320 5.748747 
1 1 1    4   10   12 o  171.719   3.2291  386.205   14.481  387.584   20.158  384.735   20.816  171.782   4.4935  171.113   4.6581 0.6697693 6.472208 
1 1 1    4   10   13 o  100.915   2.9820  133.348   7.8589  131.773   10.558  135.304   11.769  100.202   4.0345  101.481   4.4409 -1.279144 5.999954 
1 1 1    4   10   14 o   55.992   3.3560   41.238   4.8848   41.556   6.5325   40.834   7.3569   56.047   4.5011   55.446   5.1392 0.6009598 6.831609 
1 1 1    4   10   15 o  102.371   3.0185  137.295   8.0697  140.061   11.096  134.190   11.757  103.251   4.1152  101.010   4.4569 2.240540 6.066175 
1 1 1    4   10   16 o  182.720   3.3833  438.036   16.144  465.573   23.410  413.063   22.294  187.935   4.7698  177.001   4.8229 10.93390 6.783174 
1 1 1    4   10   17 o  104.674   3.0647  143.717   8.3777  145.143   11.380  142.030   12.379  104.995   4.1502  103.772   4.5678 1.222366 6.171633 
1 1 1    4   10   18 o   38.494   4.1399   19.760   4.0964   18.819   5.3194   21.130   6.4213   37.223   5.6496   39.269   6.4880 -2.046135 8.603053 
1 1 1    4   10   19 o   43.027   3.9561   24.653   4.3955   26.346   5.7647   22.301   6.7938   44.223   5.0840   40.174   6.7123 4.048985 8.420296 
1 1 1    4   10   20 o   19.126   5.5727   5.0279   2.9536   4.7945   3.6865   5.4461   4.9356   19.147   6.3347   20.866   7.3215 -1.719221 9.681612 
1 1 1    4   10   21 o   14.093   5.3591   1.9645   2.7267   3.1494   3.4780   0.0748   4.3923   16.653   6.1080   14.763   6.3395 1.890345 8.803288 
1 1 1    4   10   22 o   70.930   3.2529   66.746   6.0256   69.092   8.1863   63.972   8.9016   71.577   4.4007   68.545   5.0074 3.032700 6.666407 
1 1 1    4   10   23 o   12.453   5.2112   0.5960   2.8413   2.0388   3.6675  -1.5699   4.4935   15.352   6.1066   13.506   6.0763 1.846195 8.614599 
1 1 1    4   10   25 o   20.698   6.1330   6.3365   3.5511   3.3647   4.7545   10.086   5.3405   17.633   6.9722   25.441   7.5167 -7.807209 10.25241 
1 1 1    4   10   26 o   48.992   4.0240   33.236   5.1030   38.173   7.4613   28.897   6.9947   51.143   5.6825   43.952   6.2718 7.191303 8.463241 
1 1 1    4   10   27 o   39.885   7.4889   25.476   7.5140   0.0000   0.0000   25.476   7.5140  ?   ?    39.885   7.4889 0.000000 7.488853 
1 1 1    4   11    0 o  156.458   2.9795  319.882   12.174  336.529   17.556  304.462   16.896  160.418   4.1907  152.581   4.2402 7.836945 5.961602 
1 1 1    4   11    1 o   89.163   2.7991  103.883   6.5178  107.086   9.0919  100.498   9.3487   90.497   3.8470   87.662   4.0836 2.835495 5.610291 
1 1 1    4   11    2 o  286.813   4.1059  1076.01   30.754  1059.33   42.573  1094.21   44.474  284.348   5.7331  288.964   5.8935 -4.616211 8.221992 
1 1 1    4   11    3 o  124.168   2.8329  201.505   9.1863  188.598   12.329  217.614   13.773  120.073   3.9317  128.970   4.0894 -8.896957 5.672887 
1 1 1    4   11    4 o  213.730   3.4604  597.427   19.315  608.669   27.465  586.429   27.167  215.562   4.8788  211.582   4.9166 3.979904 6.926480 
1 1 1    4   11    5 o   12.137   5.0696   0.3370   2.6819   0.7914   3.4957  -0.3131   4.1814   14.208   5.8478   14.401   6.1849 -0.1931658 8.511770 
1 1 1    4   11    7 o  107.513   2.8390  151.182   7.9711  145.248   10.786  158.323   11.832  105.302   3.9222  109.922   4.1217 -4.619431 5.689675 
1 1 1    4   11    8 o   67.906   3.2108   60.356   5.6940   62.350   7.7425   58.008   8.4030   68.816   4.3303   66.290   4.8884 2.526497 6.530508 
1 1 1    4   11   10 o  116.481   2.9808  177.595   9.0675  175.258   12.364  180.316   13.338  115.586   4.0960  117.207   4.3575 -1.620728 5.980409 
1 1 1    4   11   11 o   99.000   2.9310  128.309   7.5777  127.124   10.323  129.692   11.158   98.430   4.0160   99.385   4.2992 -0.9540482 5.883155 
1 1 1    4   11   12 o   88.990   2.9685  103.699   6.8988  103.112   9.3379  104.406   10.236   88.631   4.0343   89.142   4.3972 -0.5108032 5.967484 
1 1 1    4   11   13 o   92.016   3.0139  110.904   7.2424  115.016   9.8694  106.107   10.661   93.590   4.0380   89.709   4.5657 3.880875 6.095153 
1 1 1    4   11   14 o   14.846   5.5795   2.1544   2.9349   0.5457   3.5960   5.3641   5.0794   14.084   5.8755   21.227   7.4286 -7.143581 9.471267 
1 1 1    4   11   15 f   52.719   3.4133   36.623   4.6741   35.236   6.2048   38.442   7.1070   51.503   4.6638   53.721   5.1281 -2.218281 6.931705 
1 1 1    4   11   16 o   36.305   4.1878   17.583   3.8977   17.664   5.1356   17.473   5.9860   36.090   5.6329   35.648   6.6753 0.4425735 8.734332 
1 1 1    4   11   17 o  148.732   3.2539  290.651   12.639  307.021   17.827  274.107   17.921  152.442   4.4779  143.927   4.7679 8.514893 6.540974 
1 1 1    4   11   18 o   24.460   5.3972   8.2804   3.3552   9.2859   4.2720   6.6617   5.4203   25.785   6.3791   22.731   7.6838 3.054010 9.986702 
1 1 1    4   11   19 o   68.460   5.2378   63.193   9.2934   0.0000   0.0000   63.193   9.2934  ?   ?    68.460   5.2378 0.000000 5.237813 
1 1 1    4   11   20 o   17.955   5.5493   4.3801   2.8654   3.6094   3.3174   6.6447   5.6864   17.110   6.0025   22.556   7.8618 -5.445436 9.891340 
1 1 1    4   11   21 o   50.524   3.5551   34.120   4.6609   33.845   6.1469   34.491   7.1492   49.862   4.7791   49.983   5.5719 -0.1206970 7.340664 
1 1 1    4   11   23 o   12.447   5.2761   0.4279   2.9728   1.5075   3.3809  -3.2519   6.2419   14.268   5.7975   14.972   6.8977 -0.7038803 9.010513 
1 1 1    4   11   24 f   41.653   6.3892   25.538   6.7282   25.538   6.7282   0.0000   0.0000   41.653   6.3892  ?   ?  0.000000 6.389190 
1 1 1    4   11   25 o   40.424   4.5231   23.002   4.6931   26.329   6.5552   19.502   6.7222   42.074   6.1473   35.019   7.5710 7.054649 9.752405 
1 1 1    4   11   26 o   13.647   5.8162   0.8404   3.6473   0.5913   4.9085   1.1475   5.4500   15.084   6.5879   16.092   6.9860 -1.007925 9.602331 
1 1 1    4   12    0 o  144.025   2.9068  271.150   10.933  262.985   15.046  280.284   15.914  141.766   4.0641  146.347   4.1640 -4.580750 5.818542 
1 1 1    4   12    1 o   97.457   4.0749  124.305   10.371   0.0000   0.0000  124.305   10.371  ?   ?    97.457   4.0749 0.000000 4.074906 
1 1 1    4   12    2 o  121.560   2.8817  193.193   9.1482  210.665   13.335  177.660   12.573  126.862   4.0250  116.494   4.1329 10.36839 5.769040 
1 1 1    4   12    3 o  227.738   3.5892  678.686   21.346  683.282   30.225  674.112   30.152  228.265   5.0703  226.724   5.0924 1.541077 7.186131 
1 1 1    4   12    4 o  252.187   3.8205  832.718   25.162  832.855   35.415  832.578   35.755  251.869   5.3842  251.813   5.4371 0.5523682E-01 7.651912 
1 1 1    4   12    5 o  126.773   2.8934  210.224   9.5791  212.940   13.428  207.409   13.670  127.484   4.0332  125.804   4.1607 1.680237 5.794627 
1 1 1    4   12    6 o   60.908   3.1020   48.674   4.9177   58.092   6.9550   39.259   6.9544   66.453   4.0266   54.457   4.9439 11.99652 6.376184 
1 1 1    4   12    8 o  176.870   3.2411  409.640   14.971  404.610   20.743  415.108   21.627  175.545   4.5247  177.779   4.6583 -2.233292 6.494115 
1 1 1    4   12    9 o  190.292   3.3948  474.438   16.871  470.357   23.464  478.807   24.275  189.165   4.7496  190.824   4.8711 -1.658890 6.803395 
1 1 1    4   12   10 o   44.339   3.5083   25.929   4.0292   23.715   5.2973   28.968   6.2063   42.180   4.9002   46.624   5.1849 -4.444088 7.134129 
1 1 1    4   12   11 o  182.566   3.3411  436.843   15.930  426.409   21.738  448.945   23.411  180.066   4.6227  184.696   4.8536 -4.629791 6.702679 
1 1 1    4   12   12 o  107.649   3.0171  151.807   8.4820  147.642   11.420  156.932   12.668  106.013   4.1248  109.245   4.4403 -3.232109 6.060543 
1 1 1    4   12   13 o   27.683   4.9728   10.403   3.4630   12.556   4.6012   7.5906   5.2593   30.279   6.0307   23.956   7.5369 6.323589 9.652650 
1 1 1    4   12   14 o  121.089   3.0903  192.276   9.7723  195.268   13.308  188.774   14.396  121.812   4.1835  119.670   4.6064 2.141319 6.222584 
1 1 1    4   12   15 o   77.263   3.1381   78.338   6.3319   78.013   8.5018   78.744   9.4886   76.828   4.2540   77.078   4.7368 -0.2496643 6.366611 
1 1 1    4   12   16 o   96.783   3.2009  123.072   8.0904  127.252   11.078  118.294   11.843   98.164   4.3214   94.399   4.8201 3.764603 6.473621 
1 1 1    4   12   17 o  144.674   3.2690  275.531   12.351  279.160   16.916  271.387   18.075  145.117   4.4636  142.892   4.8438 2.224625 6.586769 
1 1 1    4   12   18 o   42.450   3.7503   24.041   4.1148   25.002   5.4011   22.710   6.3523   42.984   4.8991   40.516   6.2009 2.467480 7.902659 
1 1 1    4   12   19 o   64.756   4.3643   56.281   7.3375   56.281   7.3375   0.0000   0.0000   64.756   4.3643  ?   ?  0.000000 4.364280 
1 1 1    4   12   20 o   58.196   3.4781   45.179   5.2618   47.021   7.0897   42.919   7.8511   58.894   4.6474   55.867   5.4507 3.027000 7.162951 
1 1 1    4   12   22 o   47.574   3.8165   30.714   4.7017   31.171   6.3662   30.165   6.9737   47.151   5.2597   45.948   5.9515 1.203056 7.942539 
1 1 1    4   12   23 o   20.251   6.1401   6.0182   3.5293   4.6359   4.7284   7.7570   5.3033   18.965   7.0909   22.709   7.6008 -3.744431 10.39486 
1 1 1    4   12   24 o   18.169   6.3909   4.6544   3.7617   6.3005   5.1118   2.7101   5.5554   20.669   7.4306   17.556   7.3117 3.112749 10.42473 
1 1 1    4   13    0 o  188.599   3.2524  465.361   16.019  504.820   23.937  433.354   21.558  196.229   4.6710  181.829   4.5400 14.39938 6.513856 
1 1 1    4   13    1 o   63.255   2.9150   52.333   4.8154   57.084   6.8132   47.591   6.8066   65.897   3.9777   60.102   4.3664 5.795334 5.906600 
1 1 1    4   13    2 o  177.051   3.2068  410.205   14.827  421.682   21.259  399.334   20.691  179.316   4.5398  174.499   4.5403 4.816422 6.420589 
1 1 1    4   13    3 o   85.839   2.8312   96.388   6.3467  107.887   9.1875   85.891   8.7776   90.743   3.8770   80.837   4.1721 9.905212 5.695352 
1 1 1    4   13    4 o   78.247   2.8905   80.110   5.9065   88.151   8.4141   72.298   8.2933   82.009   3.9287   74.119   4.3030 7.890221 5.826750 
1 1 1    4   13    6 o  204.818   3.4896  549.595   18.665  552.807   26.256  546.313   26.540  205.085   4.9024  203.854   4.9852 1.230881 6.991849 
1 1 1    4   13    7 o  143.326   3.0425  268.966   11.388  272.375   15.996  265.461   16.217  144.044   4.2523  142.184   4.3673 1.860596 6.095569 
1 1 1    4   13    8 o   83.591   2.9335   91.486   6.4038   92.555   8.7642   90.262   9.3798   83.982   3.9961   82.784   4.3539 1.197769 5.909741 
1 1 1    4   13    9 o   99.253   2.9729  129.010   7.7059  126.614   10.477  131.835   11.374   98.200   4.0855  100.168   4.3478 -1.967804 5.966154 
1 1 1    4   13   10 o  142.624   4.5208  267.518   16.838   0.0000   0.0000  267.518   16.838  ?   ?   142.624   4.5208 0.000000 4.520751 
1 1 1    4   13   11 o   74.189   3.1185   72.131   6.0420   68.517   7.9942   76.945   9.2273   72.069   4.2665   76.317   4.6520 -4.248344 6.312195 
1 1 1    4   13   12 o   66.728   3.2440   58.395   5.6530   57.643   7.5809   59.338   8.4842   66.029   4.4219   66.907   4.8895 -0.8773956 6.592483 
1 1 1    4   13   13 o   46.249   3.5895   28.268   4.3015   23.057   5.4491   36.886   7.0071   41.454   5.1439   52.571   5.1708 -11.11640 7.293628 
1 1 1    4   13   14 o  102.401   3.1141  137.635   8.3278  139.356   11.331  135.614   12.280  102.816   4.2201  101.326   4.6409 1.490433 6.272714 
1 1 1    4   13   15 o   27.083   5.2412   10.063   3.5730   8.8465   4.4979   12.143   5.8821   25.222   6.7110   29.409   7.6029 -4.187035 10.14105 
1 1 1    4   13   16 o   67.804   3.2972   60.559   5.8384   57.818   7.6666   64.343   9.0082   65.864   4.4839   69.328   5.0092 -3.463959 6.722876 
1 1 1    4   13   17 o   19.813   5.7799   5.4186   3.1756   5.0798   3.8919   6.0934   5.4927   19.654   6.5092   21.947   7.7222 -2.292868 10.09960 
1 1 1    4   13   18 o   33.991   4.5733   15.743   3.9567   14.246   4.9620   18.356   6.5568   31.778   6.2018   35.756   7.2694 -3.978735 9.555426 
1 1 1    4   13   20 o   51.117   3.7512   35.218   4.9726   41.352   6.7805   28.078   7.3145   54.898   4.7770   44.232   6.5284 10.66608 8.089533 
1 1 1    4   13   21 o   48.348   3.6639   31.636   4.5918   31.165   6.1150   32.246   6.9530   47.265   5.0315   47.668   5.6983 -0.4034042 7.601725 
1 1 1    4   13   22 o   14.419   5.6284   2.0936   3.0638   3.4337   4.0524   0.3053   4.6811   17.091   6.5251   14.906   6.4728 2.184777 9.190969 
1 1 1    4   13   23 o   33.550   5.1735   16.262   4.3872   17.593   6.2885   14.999   6.1236   33.339   7.4143   30.505   7.6893 2.834766 10.68160 
1 1 1    4   13   24 o   42.949   4.6991   26.328   5.1846   39.283   7.7108   15.639   7.0042   51.412   5.8471   30.040   8.5299 21.37193 10.34154 
1 1 1    4   14    0 o  128.042   4.1744  214.986   13.959   0.0000   0.0000  214.986   13.959  ?   ?   128.042   4.1744 0.000000 4.174415 
1 1 1    4   14    1 o   84.673   2.8314   93.807   6.2610   92.403   8.6504   95.353   9.0737   83.957   3.9453   85.276   4.0744 -1.318489 5.671538 
1 1 1    4   14    2 f   71.900   5.8776   68.554   10.940   65.137   15.500   71.946   15.443   69.426   8.7429   73.149   8.2268 -3.722893 12.00494 
1 1 1    4   14    4 o  232.035   3.6887  705.764   22.353  706.648   31.537  704.871   31.686  231.734   5.2111  231.431   5.2427 0.3024750 7.392026 
1 1 1    4   14    5 o   57.517   3.1857   43.462   4.7665   48.310   6.6315   38.281   6.8557   60.516   4.2225   53.723   4.9419 6.793056 6.500165 
1 1 1    4   14    6 o  147.652   3.0949  285.539   11.934  294.967   16.940  276.250   16.815  149.852   4.3286  144.997   4.4405 4.854736 6.201211 
1 1 1    4   14    7 o   74.185   3.0425   72.085   5.8944   79.875   8.3122   64.205   8.3598   77.886   4.1010   69.723   4.6173 8.163025 6.175581 
1 1 1    4   14    8 o   17.432   5.6746   3.8753   2.9626   5.4764   3.7860   1.3463   4.7583   20.418   6.3900   16.727   6.8463 3.691244 9.365023 
1 1 1    4   14    9 o  101.714   3.0012  135.544   7.9722  136.122   10.990  134.902   11.582  101.778   4.1346  101.282   4.3790 0.4957886 6.022491 
1 1 1    4   14   10 o  168.258   3.2848  371.279   14.434  376.798   20.186  365.506   20.646  169.161   4.5694  166.552   4.7467 2.609131 6.588700 
1 1 1    4   14   11 o  122.361   3.0881  196.347   9.8681  191.145   13.306  202.705   14.711  120.503   4.2282  124.016   4.5421 -3.513863 6.205535 
1 1 1    4   14   12 o   43.502   3.8564   25.088   4.3357   21.112   5.6308   30.879   6.7952   39.520   5.6136   47.956   5.5270 -8.436363 7.877862 
1 1 1    4   14   13 o   14.150   5.6941   1.2606   3.2271  -1.8436   4.0636   6.5617   5.3103   12.886   5.7895   22.644   7.6057 -9.758524 9.558525 
1 1 1    4   14   14 o   50.665   3.7487   34.026   4.9249   41.175   6.8477   26.366   7.0881   55.521   4.7690   43.903   6.3679 11.61771 7.955739 
1 1 1    4   14   15 o   88.127   3.2047  102.329   7.3754  105.842   9.9908   98.122   10.934   89.311   4.2835   85.648   4.9087 3.663345 6.514907 
1 1 1    4   14   16 o   41.923   4.0332   23.570   4.3612   21.823   5.4795   26.588   7.2037   39.911   5.3955   43.692   6.5124 -3.780609 8.457117 
1 1 1    4   14   18 o   35.314   4.5569   17.075   4.1045   23.065   5.6207   10.231   6.0080   40.774   5.4123   26.384   8.0137 14.39010 9.670183 
1 1 1    4   14   19 o   57.883   3.5782   45.028   5.3824   42.926   7.0531   47.958   8.3285   55.834   4.8863   58.641   5.5027 -2.806641 7.359066 
1 1 1    4   14   20 o   27.561   7.5835   11.674   5.6297   0.0000   0.0000   11.674   5.6297  ?   ?    27.561   7.5835 0.000000 7.583515 
1 1 1    4   14   21 o   49.861   6.1163   36.189   7.7972   0.0000   0.0000   36.189   7.7972  ?   ?    49.861   6.1163 0.000000 6.116251 
1 1 1    4   14   22 o   13.316   5.6548   0.7576   3.4249  -1.5265   4.8545   3.0211   4.8326   13.690   6.2216   17.131   6.9417 -3.441192 9.321821 
1 1 1    4   14   23 o   37.292   4.9243   20.097   4.6784   21.522   6.6379   18.691   6.5947   36.760   7.1721   33.748   7.6582 3.011650 10.49222 
1 1 1    4   15    2 o  115.845   2.8992  175.691   8.7710  187.388   12.515  164.398   12.296  119.498   4.0102  111.900   4.2078 7.598068 5.812667 
1 1 1    4   15    3 o  102.408   2.9123  137.310   7.7887  131.170   10.554  144.654   11.542   99.967   4.0427  104.956   4.2109 -4.989540 5.837374 
1 1 1    4   15    4 f   73.166   3.0144   70.113   5.7597   64.946   7.7821   76.371   8.5651   70.185   4.2660   76.119   4.3265 -5.933998 6.075988 
1 1 1    4   15    5 o  214.874   3.5806  605.548   20.092  612.529   28.374  598.526   28.456  215.643   5.0384  213.137   5.1123 2.506409 7.177848 
1 1 1    4   15    6 o   57.430   3.2388   43.365   4.8377   48.570   6.8125   38.070   6.8710   60.634   4.3308   53.534   4.9714 7.099449 6.593235 
1 1 1    4   15    7 o   74.190   3.1107   72.133   6.0270   72.401   8.2140   71.821   8.8706   74.089   4.2633   73.724   4.6309 0.3648453 6.294534 
1 1 1    4   15    8 o  113.483   3.0310  168.786   8.9828  180.140   12.690  157.384   12.717  117.048   4.1516  109.348   4.4533 7.699509 6.088291 
1 1 1    4   15    9 o   93.131   3.0473  113.726   7.4115  112.055   9.9968  115.765   11.044   92.281   4.1481   93.731   4.5119 -1.449669 6.128969 
1 1 1    4   15   10 o  104.666   3.1487  143.760   8.6066  146.305   11.820  140.888   12.556  105.364   4.2958  103.312   4.6538 2.051430 6.333376 
1 1 1    4   15   11 o   97.044   3.1699  123.659   8.0336  130.894   11.162  115.883   11.571   99.613   4.2909   93.503   4.7543 6.109459 6.404277 
1 1 1    4   15   12 o   27.186   5.3594   10.157   3.6697   18.104   4.9378   0.3523   5.4846   36.539   5.3317   16.835   7.1525 19.70421 8.921102 
1 1 1    4   15   13 o   58.966   3.4707   45.983   5.3209   46.139   7.1926   45.795   7.9081   58.751   4.7279   58.376   5.2432 0.3748741 7.060037 
1 1 1    4   15   14 o   32.085   4.8029   14.031   3.9007   13.713   5.1905   14.444   5.9125   31.206   6.5765   31.848   7.2689 -0.6421585 9.802402 
1 1 1    4   15   16 o   41.886   4.2486   23.719   4.5831   29.352   5.9682   15.622   7.1551   46.349   5.0104   32.403   8.3896 13.94643 9.771832 
1 1 1    4   15   17 o   38.048   4.2391   19.701   4.1404   17.155   5.3362   23.554   6.5633   34.732   6.1061   40.683   6.3880 -5.950787 8.836898 
1 1 1    4   15   18 o   91.986   3.2765  112.986   7.8710  117.329   10.702  107.870   11.616   92.905   4.4111   88.422   5.0515 4.483665 6.706365 
1 1 1    4   15   19 o   67.370   3.5756   61.314   6.2683   64.920   8.4306   56.857   9.3735   68.472   4.7439   63.236   5.7385 5.235832 7.445429 
1 1 1    4   15   20 o   16.402   6.8652   1.8626   4.9326   1.8626   4.9326   0.0000   0.0000   16.402   6.8652  ?   ?  0.000000 6.865183 
1 1 1    4   15   21 o   18.829   6.3257   5.2182   3.6733   3.9084   4.9219   6.8649   5.5188   17.993   7.1004   21.274   7.7106 -3.280994 10.48179 
1 1 1    4   15   22 o   12.517   5.5709  -0.4536   3.6687  -4.3190   4.9863   4.1088   5.4172   12.229   5.8013   18.297   7.3722 -6.068008 9.381046 
1 1 1    4   16    0 o  125.814   2.9744  207.303   9.7729  209.625   13.675  204.878   13.972  126.341   4.1445  124.878   4.2843 1.463455 5.960900 
1 1 1    4   16    1 o   53.193   3.2234   37.213   4.4567   34.943   5.9838   40.040   6.6787   51.360   4.5069   54.972   4.6972 -3.612576 6.509694 
1 1 1    4   16    2 o   63.812   3.0903   53.349   5.1500   48.996   6.9825   58.543   7.6263   60.890   4.4213   66.588   4.4106 -5.698174 6.245044 
1 1 1    4   16    3 o   43.259   3.6202   24.721   4.0523   29.559   5.5540   19.214   5.9256   47.185   4.5641   37.614   6.2519 9.571716 7.740633 
1 1 1    4   16    4 o   71.253   3.1179   66.535   5.8018   68.809   7.9600   63.959   8.4740   72.227   4.2387   69.546   4.6932 2.681343 6.323970 
1 1 1    4   16    5 o   85.566   2.9985   95.941   6.7003   87.472   8.9923  106.512   10.046   81.451   4.2422   89.994   4.2747 -8.543091 6.022362 
1 1 1    4   16    6 o  112.007   3.0357  164.453   8.8797  168.348   12.446  160.414   12.673  113.123   4.2129  110.389   4.3959 2.734222 6.088724 
1 1 1    4   16    7 o   54.787   3.4331   39.560   4.8873   42.406   6.6548   36.227   7.2008   56.542   4.5453   52.062   5.3735 4.480026 7.038060 
1 1 1    4   16    8 o  204.525   3.5736  549.764   19.087  567.891   27.163  532.083   26.827  207.219   5.0194  200.526   5.1228 6.692276 7.172001 
1 1 1    4   16    9 o   87.276   4.2527  100.459   9.6930  100.459   9.6930   0.0000   0.0000   87.276   4.2527  ?   ?  0.000000 4.252734 
1 1 1    4   16   10 o   42.139   3.9320   23.612   4.2771   24.729   5.5561   21.988   6.7011   42.888   5.0579   39.988   6.6505 2.900589 8.355340 
1 1 1    4   16   11 o   17.934   5.8979   4.1477   3.1974   5.6664   4.1734   1.9894   4.9752   20.746   6.7341   17.453   7.0536 3.292809 9.751993 
1 1 1    4   16   12 o   88.457   3.2010  103.128   7.3945  101.595   9.9187  105.046   11.094   87.456   4.3428   88.637   4.8109 -1.181206 6.481133 
1 1 1    4   16   14 o   41.526   8.4035   25.313   8.8004   0.0000   0.0000   25.313   8.8004  ?   ?    41.526   8.4035 0.000000 8.403476 
1 1 1    4   16   15 o   37.225   4.1644   18.795   3.9790   12.635   4.9012   30.702   6.8146   29.630   6.5117   47.039   5.6611 -17.40939 8.628448 
1 1 1    4   16   16 o   50.898   3.6927   34.865   4.8750   37.148   6.5207   31.973   7.3406   51.995   4.8585   47.569   6.0456 4.425983 7.755920 
1 1 1    4   16   17 o   20.171   5.9872   5.8714   3.3821   8.0315   4.2586   2.1817   5.5657   23.294   6.6639   17.635   7.3292 5.659758 9.905789 
1 1 1    4   16   18 o   35.947   4.7080   18.112   4.3135   20.863   5.7054   14.442   6.5903   37.887   5.9634   30.111   8.1720 7.776651 10.11651 
1 1 1    4   16   19 o   39.397   4.5958   21.808   4.6395   21.978   6.2901   21.604   6.8708   38.261   6.5295   37.330   7.3094 0.9311371 9.801145 
1 1 1    4   16   20 o   32.723   7.8243   17.593   6.5960   17.593   6.5960   0.0000   0.0000   32.723   7.8243  ?   ?  0.000000 7.824347 
1 1 1    4   16   21 o   28.919   6.3520   13.057   4.6660   11.805   6.3044   14.573   6.9385   26.050   8.2584   28.642   8.5924 -2.592012 11.91760 
1 1 1    4   17    0 o  112.661   4.3040  166.896   12.663   0.0000   0.0000  166.896   12.663  ?   ?   112.661   4.3040 0.000000 4.304003 
1 1 1    4   17    1 o   95.415   2.9822  119.288   7.4309  112.549   10.052  127.406   11.034   92.530   4.1600   98.426   4.2926 -5.896576 5.977611 
1 1 1    4   17    2 o   53.289   3.4478   37.411   4.7724   42.316   6.7319   32.455   6.7666   56.504   4.6021   49.293   5.3419 7.210442 7.050900 
1 1 1    4   17    3 o  173.753   3.3196  396.067   15.063  404.593   21.433  387.744   21.174  175.207   4.6842  171.505   4.7276 3.701813 6.655171 
1 1 1    4   17    4 o   69.996   4.7262   64.913   8.5888   0.0000   0.0000   64.913   8.5888  ?   ?    69.996   4.7262 0.000000 4.726220 
1 1 1    4   17    5 o  106.191   3.0406  147.917   8.4322  152.568   11.834  143.118   12.018  107.623   4.2103  104.191   4.4170 3.432045 6.102157 
1 1 1    4   17    6 o  104.418   3.1143  143.102   8.4925  144.419   11.704  141.637   12.342  104.659   4.2823  103.579   4.5625 1.080154 6.257331 
1 1 1    4   17    7 o   20.724   5.7872   5.8826   3.2523   6.5471   4.3178   5.0112   4.9445   22.080   6.8100   20.599   7.3183 1.481171 9.996642 
1 1 1    4   17    8 o   32.942   4.7346   14.657   3.9561   14.048   5.2834   15.434   5.9686   31.804   6.5783   33.249   7.0903 -1.444489 9.671948 
1 1 1    4   17    9 o  129.673   3.2385  221.289   10.967  221.600   15.037  220.935   16.029  129.317   4.4527  128.989   4.7585 0.3281860 6.516934 
1 1 1    4   17   10 o   18.999   6.0057   4.8214   3.3360   8.9992   4.3050  -1.4579   5.2779   25.305   6.4847   15.138   6.7125 10.16713 9.333203 
1 1 1    4   17   13 o   68.468   3.3475   62.227   5.9855   62.666   8.0090   61.672   9.0082   68.114   4.5282   67.233   5.1702 0.8814926 6.872805 
1 1 1    4   17   14 o   67.254   3.3336   60.203   5.8550   56.750   7.6927   64.957   9.0268   64.607   4.5892   68.857   5.0552 -4.249641 6.827562 
1 1 1    4   17   15 o   20.612   5.8107   6.1213   3.2625   6.5232   4.2447   5.5410   5.1000   21.304   6.7787   20.482   7.4140 0.8221836 10.04581 
1 1 1    4   17   16 o   22.040   5.9834   7.1384   3.5324   7.1335   4.4847   7.1465   5.7331   21.975   6.9652   22.285   7.8843 -0.3093033 10.52021 
1 1 1    4   17   17 o   61.759   4.9065   53.473   7.8482   53.473   7.8482   0.0000   0.0000   61.759   4.9065  ?   ?  0.000000 4.906461 
1 1 1    4   17   18 o   73.495   3.5966   73.533   6.9030   82.021   9.8430   65.318   9.6836   76.086   4.9812   67.222   5.5662 8.864616 7.469583 
1 1 1    4   17   19 o   27.478   6.2061   11.650   4.3482   13.361   5.7643   9.3920   6.6232   28.417   7.6136   23.647   8.4626 4.770235 11.38349 
1 1 1    4   17   20 o   25.275   6.6872   10.270   4.4824   12.527   6.2809   7.9271   6.3988   26.744   8.2076   21.959   8.2412 4.784809 11.63114 
1 1 1    4   18    0 o   26.931   4.9905   9.8773   3.3807   9.3787   4.6314   10.446   4.9460   26.043   6.7530   27.454   6.9050 -1.411024 9.658303 
1 1 1    4   18    1 o   43.459   3.7107   25.004   4.1710   23.905   5.7271   26.245   6.0867   42.178   5.3176   44.209   5.3832 -2.030708 7.566731 
1 1 1    4   18    2 o   69.279   3.1911   62.999   5.7734   57.903   7.7808   69.243   8.6119   66.091   4.5355   72.289   4.5855 -6.198624 6.449610 
1 1 1    4   18    3 o   85.613   4.6255   97.083   10.303   0.0000   0.0000   97.083   10.303  ?   ?    85.613   4.6255 0.000000 4.625522 
1 1 1    4   18    4 o   45.320   3.8298   27.233   4.4903   35.675   6.4610   19.345   6.2450   51.705   4.8412   37.506   6.6177 14.19907 8.199514 
1 1 1    4   18    5 o  113.034   3.1797  167.902   9.3863  171.015   13.099  164.617   13.457  113.743   4.4097  111.528   4.6203 2.214340 6.386895 
1 1 1    4   18    6 o  107.090   3.1721  150.803   8.8714  158.073   12.477  143.370   12.616  109.299   4.3713  104.003   4.6449 5.295471 6.378358 
1 1 1    4   18    7 o   29.698   4.9040   12.028   3.6707   9.7947   4.9764   14.694   5.4363   26.406   7.0739   32.436   6.6414 -6.029516 9.702986 
1 1 1    4   18    8 o   41.351   3.9867   22.860   4.2518   25.286   5.8853   20.211   6.1493   43.131   5.3390   38.157   6.3974 4.974083 8.332607 
1 1 1    4   18   10 o   40.435   4.6218   22.192   4.7927   18.902   6.2194   27.003   7.5203   36.494   6.7752   43.772   6.7993 -7.278381 9.598675 
1 1 1    4   18   11 o  105.596   3.2332  147.838   8.9161  159.503   12.350  135.137   12.886  109.024   4.3375   99.955   4.9365 9.069244 6.571343 
1 1 1    4   18   12 f   49.805   3.7398   33.331   4.8287   34.415   6.2909   31.776   7.5336   50.134   4.8662   47.471   6.2271 2.662743 7.902929 
1 1 1    4   18   13 o   48.975   3.7178   32.358   4.7196   31.423   6.2301   33.617   7.2301   47.604   5.0903   48.856   5.7787 -1.252182 7.700881 
1 1 1    4   18   14 o   26.916   5.0794   10.304   3.4395   8.0787   4.3020   14.247   5.7262   23.312   6.7064   30.664   7.2625 -7.352842 9.885318 
1 1 1    4   18   15 o   24.612   5.7872   8.9261   3.6572   7.6943   4.5579   11.153   6.1281   22.582   7.0021   26.531   8.1012 -3.948978 10.70789 
1 1 1    4   18   16 o   55.210   3.8083   41.741   5.4573   38.335   7.1751   46.414   8.4058   51.721   5.3913   56.597   5.7677 -4.876091 7.895088 
1 1 1    4   18   17 o   15.567   6.2437   2.4804   3.8664   0.0497   5.1456   5.6323   5.8594   15.017   6.6449   20.108   7.8018 -5.090708 10.24805 
1 1 1    4   18   18 o   51.002   4.2485   36.698   5.6073   35.131   7.5757   38.596   8.3389   47.991   6.1888   49.900   6.5579 -1.908710 9.017077 
1 1 1    4   18   19 f   9.9934   4.8306  -5.0001   3.8320  -6.4069   5.1103  -3.1929   5.7921   11.425   5.5362   13.705   6.4243 -2.279398 8.480639 
1 1 1    4   19    0 o   91.039   3.0534  108.823   7.2595  102.674   9.8028  116.291   10.803   88.201   4.2558   93.831   4.4085 -5.630135 6.127551 
1 1 1    4   19    1 o  109.160   3.0678  156.516   8.7456  159.850   12.201  152.992   12.543  110.021   4.2464  107.571   4.4647 2.449776 6.161627 
1 1 1    4   19    2 o   46.363   3.7160   28.503   4.4614   33.854   6.3974   23.436   6.2249   50.281   4.9356   41.498   5.9110 8.783123 7.700649 
1 1 1    4   19    3 o   47.702   3.6512   30.169   4.5139   33.457   6.3909   26.896   6.3764   49.943   4.9659   44.556   5.6039 5.386261 7.487531 
1 1 1    4   19    4 o   24.635   5.3353   8.4031   3.3331   7.9597   4.5479   8.9177   4.8992   23.943   6.8975   25.262   7.1202 -1.318541 9.913260 
1 1 1    4   19    5 o   94.924   3.1421  118.710   7.7891  113.112   10.550  125.416   11.548   92.275   4.3781   97.096   4.5542 -4.820915 6.317321 
1 1 1    4   19    6 o   28.808   5.1341   11.442   3.7209   11.739   5.1158   11.108   5.4220   28.732   6.9040   27.884   7.3440 0.8476791 10.07961 
1 1 1    4   19    8 o   21.849   5.9182   6.7474   3.4605   6.7137   4.7742   6.7847   5.0229   22.100   7.2040   22.294   7.3953 -0.1939030 10.32413 
1 1 1    4   19    9 o   54.583   3.6516   39.852   5.1752   45.738   7.0651   33.039   7.6019   58.052   4.7006   48.629   6.1217 9.423443 7.718173 
1 1 1    4   19   10 f   17.818   5.8802   4.2701   3.1771   6.8100   4.5682   1.8906   4.4217   21.952   7.0374   16.253   6.6200 5.698545 9.661730 
1 1 1    4   19   11 o   42.651   3.9421   24.678   4.3412   25.948   5.8869   23.165   6.4273   43.092   5.3459   40.165   6.3377 2.927059 8.291300 
1 1 1    4   19   12 o   31.476   4.8360   13.894   3.8480   11.471   5.1693   16.906   5.7629   27.556   7.1290   33.781   6.7682 -6.225046 9.830134 
1 1 1    4   19   13 o   83.086   3.4091   92.920   7.3971   93.890   9.8586   91.669   11.190   82.409   4.5992   80.652   5.3428 1.756737 7.049690 
1 1 1    4   19   14 o   58.293   5.0688   48.053   7.6395   48.053   7.6395   0.0000   0.0000   58.293   5.0688  ?   ?  0.000000 5.068754 
1 1 1    4   19   15 o   17.499   6.4047   4.1389   3.8211   3.0185   5.1507   5.5104   5.6986   17.392   7.1213   20.031   7.7158 -2.639727 10.49978 
1 1 1    4   19   16 o   25.118   6.5988   9.9976   4.3847   13.086   5.9325   6.2794   6.5094   27.868   7.8283   20.719   8.1689 7.148977 11.31432 
1 1 1    4   19   17 o   16.684   6.6217   3.4208   4.3034   11.292   6.0543  -4.6170   6.1180   25.384   8.0977   13.486   6.4061 11.89766 10.32530 
1 1 1    4   20    0 o   25.064   5.5168   8.7243   3.5132   7.2399   4.7525   10.513   5.2167   23.036   7.1511   27.296   7.2105 -4.260021 10.15532 
1 1 1    4   20    1 o   19.658   5.6312   5.3194   3.0390   2.9859   4.0710   8.2562   4.5671   17.252   6.5512   24.289   6.8847 -7.037172 9.503525 
1 1 1    4   20    2 o   33.442   4.5404   15.156   3.8628   19.118   5.3870   10.962   5.5420   37.277   5.7160   27.733   7.4802 9.544212 9.414158 
1 1 1    4   20    3 o   40.053   4.0247   21.523   4.1528   18.071   5.3680   26.669   6.5538   36.102   5.8973   44.031   5.8439 -7.929684 8.302385 
1 1 1    4   20    4 o   29.808   5.0035   12.248   3.7570   12.647   5.0393   11.750   5.6371   29.800   6.6448   28.523   7.4767 1.277002 10.00270 
1 1 1    4   20    6 o   31.968   4.7732   14.058   3.8628   12.699   5.1731   15.770   5.8074   29.658   6.8213   33.073   6.9449 -3.414806 9.734562 
1 1 1    4   20    7 o   15.263   5.5696   2.6995   2.8865   3.3647   3.9209   1.9125   4.2650   17.271   6.4571   16.106   6.5232 1.164726 9.178580 
1 1 1    4   20    8 o   55.386   3.6141   41.166   5.1989   44.144   7.1074   37.738   7.6246   56.770   4.8402   51.989   5.7098 4.781170 7.485271 
1 1 1    4   20    9 o   21.454   6.1963   6.6707   3.6660   10.116   5.2083   3.2876   5.1611   25.971   7.3489   18.255   7.2496 7.715311 10.32288 
1 1 1    4   20   10 o   50.130   3.7634   34.084   4.8908   32.650   6.5374   35.906   7.3707   48.209   5.2788   50.284   5.7144 -2.074318 7.779486 
1 1 1    4   20   11 o   14.950   5.7753   2.3759   3.1999   0.4417   4.0166   5.7359   5.2940   14.083   6.0553   20.479   7.5321 -6.396327 9.664365 
1 1 1    4   20   12 o   32.749   5.0286   15.329   4.1632   13.947   5.3133   17.527   6.7005   30.117   6.9031   33.162   7.8575 -3.044319 10.45913 
1 1 1    4   20   13 o   36.435   4.8934   18.979   4.5384   19.623   6.0582   18.155   6.8512   35.759   6.7345   33.359   7.9729 2.400196 10.43651 
1 1 1    4   20   14 o   56.110   5.8676   46.916   8.4708   46.916   8.4708   0.0000   0.0000   56.110   5.8676  ?   ?  0.000000 5.867559 
1 1 1    4   20   15 o   41.886   6.6751   27.653   7.0565   27.653   7.0565   0.0000   0.0000   41.886   6.6751  ?   ?  0.000000 6.675060 
1 1 1    4   20   16 o   16.401   6.4457   3.4252   4.0406   2.9588   5.7447   3.8818   5.6843   17.263   7.3268   17.939   7.4272 -0.6760349 10.43293 
1 1 1    4   21    0 o   27.410   6.4564   10.706   4.5455   5.4277   9.8730   12.126   5.1204   24.473   9.9203   29.085   6.8536 -4.612038 12.05754 
1 1 1    4   21    1 o   56.562   4.3610   43.067   6.3921   43.003   11.320   43.097   7.7449   54.555   8.1994   56.166   5.3446 -1.611130 9.787479 
1 1 1    4   21    2 o   59.641   8.4384   51.832   12.776   66.048   18.683   39.344   17.511   64.826   11.455   48.038   13.433 16.78796 17.65434 
1 1 1    4   21    4 o   17.814   5.9331   4.2317   3.2319   5.2297   4.2364   2.8422   4.9989   19.814   6.7926   17.871   7.1228 1.943478 9.842436 
1 1 1    4   21    5 o   32.468   4.4853   14.502   3.7016   18.784   4.9690   9.1618   5.5486   36.670   5.3460   24.968   7.7229 11.70180 9.392724 
1 1 1    4   21    6 o   84.907   3.3018   96.206   7.3212   92.314   9.8555  100.998   10.936   82.225   4.6082   85.772   4.9026 -3.546349 6.728407 
1 1 1    4   21    7 o   33.756   4.6435   15.849   3.9851   12.440   5.2362   20.542   6.1434   28.778   7.0279   37.507   6.5078 -8.729134 9.578232 
1 1 1    4   21    8 o   23.435   5.9204   8.0843   3.6246   7.0802   4.8411   9.3651   5.4678   21.933   7.2594   24.721   7.6698 -2.787725 10.56056 
1 1 1    4   21    9 o   22.378   5.7965   7.4090   3.4147   9.3279   4.2800   4.0486   5.6638   24.834   6.5173   19.026   7.5823 5.807409 9.998306 
1 1 1    4   21   10 o   35.946   4.5335   18.165   4.1611   15.554   5.3126   22.310   6.6931   32.021   6.5732   38.205   6.9649 -6.183842 9.576894 
1 1 1    4   21   11 f   41.446   4.6067   24.292   4.9019   20.045   6.6802   29.247   7.2152   35.526   7.4388   43.993   6.4738 -8.466743 9.861299 
1 1 1    4   21   12 o   32.519   5.5075   15.720   4.5102   14.009   6.2207   17.616   6.5487   28.749   7.9952   32.553   7.8045 -3.803360 11.17287 
1 1 1    4   21   13 o   15.667   6.3530   2.6303   4.0506   2.0985   5.5390   3.2417   5.9388   16.580   7.1194   17.745   7.4858 -1.165079 10.33066 
1 1 1    4   21   14 o   28.592   6.1047   12.825   4.4196   11.302   6.3344   14.269   6.1694   25.028   8.3049   28.478   7.9772 -3.449831 11.51552 
1 1 1    4   22    1 o   17.928   6.7570   3.6668   4.3104   13.708   11.727   2.0982   4.6349   30.050   11.180   16.678   6.7836 13.37181 13.07738 
1 1 1    4   22    2 o   17.978   6.6428   3.9028   4.1256   2.0465   8.3158   4.5089   4.7516   20.416   8.7437   19.187   7.1211 1.228647 11.27665 
1 1 1    4   22    3 o   42.644   5.0186   25.310   5.4820   9.3104   9.3530   33.683   6.7661   25.783   9.8965   49.057   5.3690 -23.27421 11.25911 
1 1 1    4   22    4 o   47.603   3.7979   30.757   4.6822   26.367   6.0179   37.490   7.4532   43.195   5.4566   51.474   5.6366 -8.279461 7.845103 
1 1 1    4   22    5 o   22.420   5.9815   7.4079   3.5670   7.2213   4.7384   7.6520   5.4190   22.084   7.1759   22.713   7.6829 -0.6290417 10.51283 
1 1 1    4   22    6 o   13.330   5.5181   1.0793   3.1370  -1.8369   3.8620   6.7346   5.3781   12.072   5.5107   21.538   7.6345 -9.465395 9.415605 
1 1 1    4   22    7 o   47.457   3.8435   30.893   4.7226   30.525   6.4150   31.329   6.9779   46.105   5.4322   46.352   5.8981 -0.2473831 8.018491 
1 1 1    4   22    8 o   14.578   5.7428   2.1698   3.2145   1.2131   4.2343   3.4712   4.9387   14.892   6.3036   17.693   7.0707 -2.801340 9.472617 
1 1 1    4   22    9 o   18.403   6.2764   4.9556   3.6168   6.1775   4.9315   3.5333   5.3206   20.303   7.2985   17.889   7.2712 2.414873 10.30231 
1 1 1    4   22   10 o   37.699   5.0816   20.751   4.8755   24.675   6.8961   16.829   6.8940   39.486   6.9410   31.159   8.3168 8.326382 10.83266 
1 1 1    4   22   11 f   28.889   6.0477   12.988   4.4163   10.192   6.0542   16.167   6.4564   24.090   8.1208   30.489   8.0062 -6.399153 11.40378 
1 1 1    4   22   12 o   21.537   6.8768   7.6388   4.3655   15.241   6.2126   0.2244   6.1356   29.484   7.9062   15.761   7.0947 13.72274 10.62279 
1 1 1    4   23    0 o   16.336   7.2115  -0.2670   6.0261  -4.6965   7.2371   9.7474   10.882   15.502   7.2389   26.226   10.490 -10.72402 12.74556 
1 1 1    4   23    1 f   15.890   6.2888   2.4758   3.8716  -1.6084   6.4961   4.7257   4.8215   16.049   7.2551   19.184   7.1628 -3.135414 10.19525 
1 1 1    4   23    2 o   13.990   5.9262   0.7986   3.7470  -1.4444   6.2219   2.0750   4.6935   15.743   7.1101   16.383   6.7632 -0.6400280 9.812953 
1 1 1    4   23    3 o   37.796   4.8531   20.180   4.6796   10.575   6.9393   28.191   6.3375   25.619   8.6939   44.230   5.6130 -18.61105 10.34845 
1 1 1    4   23    4 o   25.732   8.8482   10.902   7.1911   10.902   7.1911   0.0000   0.0000   25.732   8.8482  ?   ?  0.000000 8.848202 
1 1 1    4   23    5 o   30.817   5.6887   14.022   4.4096   13.194   7.0147   14.564   5.6700   27.925   8.6911   30.379   7.2479 -2.454643 11.31673 
1 1 1    4   23    6 o   43.019   4.6790   26.295   5.1719   10.486   7.4834   40.750   7.1558   24.841   8.9825   53.134   5.2245 -28.29237 10.39141 
1 1 1    4   23    7 o   17.073   6.9063   3.2808   4.7743   13.619   12.472   1.5057   5.1680   26.337   10.961   15.951   6.8637 10.38609 12.93253 
1 1 1    4   23    8 o   57.825   5.6926   50.050   8.4850   50.050   8.4850   0.0000   0.0000   57.825   5.6926  ?   ?  0.000000 5.692576 
1 1 1    4   23    9 o   40.094   4.6778   23.346   4.8059   33.641   7.1653   14.927   6.4795   46.776   6.0042   28.890   8.2044 17.88628 10.16678 
1 1 1    4   23   10 o   11.311   5.2753  -2.3275   3.8241  -0.5192   5.2451  -4.3795   5.5874   14.346   6.4992   12.793   6.0898 1.553101 8.906493 
1 1 1    4   24    0 o   20.972   6.6510   6.6539   4.0888   1.9836   6.4418   9.8050   5.2914   17.877   7.6771   24.834   7.5156 -6.956753 10.74347 
1 1 1    4   24    1 o   14.298   6.3185  -0.1715   4.6384   0.0000   0.0000  -0.1715   4.6384  ?   ?    14.298   6.3185 0.000000 6.318530 
1 1 1    4   24    2 o   10.051   4.8131  -4.2451   3.6019  -6.8911   5.6003  -2.3783   4.7039   12.118   5.8534   12.912   5.9625 -0.7933588 8.355425 
1 1 1    4   24    3 o   22.730   6.4121   8.0757   3.9714   5.3980   5.6770   10.642   5.5578   19.687   7.6679   25.313   7.7119 -5.625723 10.87526 
1 1 1    4   24    4 o   32.562   5.5898   15.898   4.5822   4.9983   6.6011   26.034   6.3659   19.623   8.0515   41.376   6.0720 -21.75279 10.08441 
1 1 1    4   24    5 o   10.166   4.8925  -4.6214   3.8275  -7.3458   6.3254  -3.0477   4.8076   12.699   6.1546   12.499   5.8570 0.1997385 8.496096 
1 1 1    4   24    6 o   11.170   5.2607  -3.0184   3.9630  -2.7819   6.0084  -3.2004   5.2724   14.069   6.5786   12.977   6.0980 1.091825 8.970116 
1 1 1    4   24    7 o   12.691   5.7714  -1.0208   4.1857  -5.6664   6.2638   2.7273   5.6264   13.099   6.2921   16.896   7.2130 -3.797593 9.571753 
1 1 1    4   25    0 o   38.902   4.8840   22.006   4.8524   20.083   7.0867   23.705   6.6581   34.271   8.0542   38.623   6.8520 -4.351345 10.57453 
1 1 1    4   25    1 o   15.621   7.0439  -0.1005   6.0794  -0.1005   6.0794   0.0000   0.0000   15.621   7.0439  ?   ?  0.000000 7.043935 
1 1 1    4   25    2 o   13.197   5.8545  -0.0387   4.0199  -4.8493   5.9776   3.9329   5.4314   13.129   6.2633   17.797   7.3030 -4.668160 9.620955 
1 1 1    4   25    3 o   25.533   6.6824   10.708   4.5076   10.186   6.7369   11.132   6.0652   23.581   8.5234   24.842   8.1209 -1.260832 11.77273 
1 1 1    4   25    4 o   14.674   6.1610   1.8540   3.9918  -1.2914   6.0959   4.2154   5.2817   14.795   6.8163   17.810   7.2426 -3.015707 9.945677 
1 1 1    5  -26    0 o   29.900   6.0209   14.680   4.5388   24.666   6.7859   6.5952   6.1055   37.403   7.2085   19.260   7.8032 18.14287 10.62325 
1 1 1    5  -26    1 o   18.303   6.4418   5.6006   3.8224   6.0188   5.2838   5.1413   5.5366   18.778   7.3737   18.045   7.3854 0.7324905 10.43623 
1 1 1    5  -26    2 o   11.791   5.3955  -0.9873   3.7317   1.1320   5.1546  -3.3213   5.4093   14.864   6.6101   12.705   6.0315 2.159064 8.948322 
1 1 1    5  -26    3 o   29.797   8.4569   17.423   6.8865   11.821   8.6449   27.152   11.392   23.175   9.3217   32.067   11.131 -8.892023 14.51835 
1 1 1    5  -26    4 o   22.161   6.5084   8.3665   4.0145   10.786   5.5681   5.7469   5.7933   23.952   7.7786   18.816   7.6090 5.136171 10.88132 
1 1 1    5  -26    5 o   20.416   6.4643   7.0346   3.8636   6.3185   5.4672   7.7491   5.4608   19.321   7.5251   20.730   7.6460 -1.409313 10.72786 
1 1 1    5  -26    6 o   16.494   6.3580   3.9625   3.8717   5.4393   5.5369   2.5496   5.4160   18.572   7.4637   16.197   6.9978 2.374802 10.23112 
1 1 1    5  -26    7 o   25.396   6.2318   10.624   4.1021   21.890   6.1438   1.5621   5.5102   36.241   6.7396   15.610   6.8932 20.63066 9.640429 
1 1 1    5  -26    8 f   16.499   6.3087   3.9703   3.7917   14.561   5.5069  -5.5765   5.2285   28.762   7.3148   11.650   5.6340 17.11167 9.233020 
1 1 1    5  -26    9 o   19.005   6.4877   5.9578   3.8645   11.699   5.8565   1.5299   5.1431   24.936   7.9654   15.289   6.7087 9.647089 10.41408 
1 1 1    5  -26   10 f   16.103   6.3454   3.5520   3.9256  -4.3137   5.3887   12.446   5.7303   12.365   5.9122   25.932   7.8151 -13.56710 9.799448 
1 1 1    5  -25    0 o   15.896   6.2812   3.3157   3.8565   11.825   5.5708  -4.5150   5.3441   25.570   7.7055   12.294   5.8807 13.27594 9.693147 
1 1 1    5  -25    1 o   9.8618   4.7445  -4.1795   3.5932  -3.0672   4.9227  -5.4479   5.2568   12.455   5.8650   11.844   5.7084 0.6108599 8.184355 
1 1 1    5  -25    2 o   21.629   6.4838   7.6718   3.9519   11.358   5.7053   4.2722   5.4793   25.180   7.8383   17.941   7.3454 7.238970 10.74216 
1 1 1    5  -25    3 o   34.287   5.1585   17.580   4.4758   34.104   6.8326   5.1600   5.9238   47.364   5.6344   18.966   7.6855 28.39821 9.529617 
1 1 1    5  -25    4 o   32.392   5.8742   16.241   4.7862   19.730   7.9810   14.281   5.9810   32.166   9.0953   28.551   7.8003 3.615036 11.98205 
1 1 1    5  -25    5 o   28.368   5.7427   12.425   4.1085   15.174   5.5766   9.1630   6.0761   30.145   7.1853   22.815   8.1119 7.329765 10.83658 
1 1 1    5  -25    6 o   17.480   6.3001   4.5286   3.6769   7.9140   5.0777   0.7964   5.3315   21.693   7.4365   15.340   6.7769 6.353042 10.06122 
1 1 1    5  -25    7 o   9.7861   4.6994  -4.0766   3.4879  -0.9098   5.0760  -6.9093   4.8007   13.970   6.3539   10.739   5.2400 3.230672 8.235840 
1 1 1    5  -25    8 o   15.353   6.1993   2.6211   3.8395   4.3252   5.6800   1.1872   5.2101   18.251   7.4763   15.476   6.7725 2.774960 10.08773 
1 1 1    5  -25    9 o   15.601   6.1676   2.9632   3.7200   2.9377   5.2935   2.9880   5.2287   16.844   7.0845   16.834   7.0586 0.9876251E-02 10.00074 
1 1 1    5  -25   10 o   19.974   6.3788   6.3922   3.7560   11.565   5.6857   2.3874   5.0030   25.590   7.8010   16.146   6.8442 9.443993 10.37780 
1 1 1    5  -25   11 o   14.656   6.0421   2.0992   3.7395   5.0086   5.5537  -0.3139   5.0579   18.657   7.4831   14.238   6.4222 4.419376 9.861139 
1 1 1    5  -25   12 o   21.596   6.3805   7.6072   3.8481   8.0606   5.8457   7.2605   5.1119   21.526   7.9152   20.755   7.4339 0.7709999 10.85881 
1 1 1    5  -25   13 o   15.499   6.1702   2.9302   3.7471   7.0687   5.5294  -0.5842   5.0955   20.526   7.6693   14.076   6.3882 6.450447 9.981331 
1 1 1    5  -25   14 o   19.753   6.5102   6.3362   3.8949   11.887   5.6352   1.2585   5.3895   25.808   7.7438   15.550   6.8443 10.25733 10.33498 
1 1 1    5  -24    0 o   33.880   4.9378   16.691   4.2405   15.909   5.5783   17.761   6.5266   31.550   6.9574   32.645   7.7682 -1.095007 10.42833 
1 1 1    5  -24    1 o   20.364   6.5475   6.4246   3.9521   16.366   5.0011 -10.1088   6.4495   32.800   6.0618   12.098   5.9386 20.70192 8.485999 
1 1 1    5  -24    2 o   23.592   6.2664   8.6433   3.9260   12.865   5.0200   1.9939   6.3000   28.500   6.8333   17.447   7.5427 11.05270 10.17768 
1 1 1    5  -24    3 o   17.871   6.1661   4.6205   3.4936   8.0957   4.3190  -1.9575   5.9421   22.668   6.7743   14.749   6.7708 7.919246 9.577896 
1 1 1    5  -24    4 o   28.109   6.5981   12.312   4.7605   12.312   4.7605   0.0000   0.0000   28.109   6.5981  ?   ?  0.000000 6.598094 
1 1 1    5  -24    5 o   14.915   6.2477   1.5542   4.0895   3.6795   5.7974  -0.5508   5.7695   18.394   7.5460   15.380   6.9053 3.013098 10.22867 
1 1 1    5  -24    6 o   22.130   6.8387   7.6558   4.3519   14.314   6.3024   1.5884   6.0165   29.343   8.0031   17.027   7.3660 12.31584 10.87697 
1 1 1    5  -24    7 o   10.814   5.0971  -3.2796   3.7346  -7.4163   5.3192   0.7418   5.2446   11.522   5.5982   15.632   6.8190 -4.109843 8.822648 
1 1 1    5  -24    8 o   15.522   6.1983   2.5009   3.7921  -1.2527   5.2720   6.5248   5.4586   14.357   6.5088   20.852   7.6515 -6.495279 10.04538 
1 1 1    5  -24    9 o   21.025   6.5388   6.8109   3.9714   8.1806   5.6401   5.4641   5.5930   22.626   7.8330   19.835   7.6429 2.790901 10.94391 
1 1 1    5  -24   10 o   31.217   5.2495   14.266   4.1278   16.767   5.8648   11.811   5.8108   32.533   7.1022   26.690   7.8279 5.842861 10.56961 
1 1 1    5  -24   11 o   13.379   5.7925   0.4335   3.7264   1.3901   5.2822  -0.5143   5.2578   16.061   6.9250   14.728   6.6037 1.332816 9.568953 
1 1 1    5  -24   12 o   14.187   6.6572  -3.6992   6.2473   0.0000   0.0000  -3.6992   6.2473  ?   ?    14.187   6.6572 0.000000 6.657189 
1 1 1    5  -24   15 o   28.897   11.075   19.117   11.703   0.0000   0.0000   19.117   11.703  ?   ?    28.897   11.075 0.000000 11.07526 
1 1 1    5  -24   16 o   13.670   5.8919   0.8634   3.8210   0.9684   5.6541   0.7751   5.1839   15.785   6.9759   15.186   6.6969 0.5993528 9.670178 
1 1 1    5  -24   17 o   15.130   6.0103   2.6666   3.5483   6.5638   5.2773  -0.5490   4.7935   20.184   7.5020   13.837   6.2459 6.346344 9.761756 
1 1 1    5  -23    0 o   40.341   4.7605   22.948   4.9186   27.467   6.1007   14.555   8.3142   43.686   5.4671   29.053   9.5086 14.63288 10.96827 
1 1 1    5  -23    1 f   26.222   5.9537   10.223   3.9840   9.6297   4.5116   12.324   8.4903   25.087   6.7418   27.140   9.5954 -2.052826 11.72702 
1 1 1    5  -23    2 o   12.212   5.4308  -0.7195   3.4791  -2.3397   3.8431   6.6383   8.1896   11.698   5.3975   22.630   9.0834 -10.93244 10.56606 
1 1 1    5  -23    3 o   15.522   6.8205  -0.0093   5.3325   6.3164   7.0546  -8.4414   8.1449   21.886   8.5413   15.008   7.2002 6.877975 11.17131 
1 1 1    5  -23    4 o   14.723   6.6595  -1.5918   5.4819  -8.4401   7.1882   7.9276   8.4749   13.896   6.6919   23.816   9.3430 -9.920043 11.49227 
1 1 1    5  -23    5 o   23.731   9.3203   7.7903   8.4430   0.0000   0.0000   7.7903   8.4430  ?   ?    23.731   9.3203 0.000000 9.320275 
1 1 1    5  -23    6 o   49.495   5.9266   35.314   7.5083   43.368   9.2555   19.813   12.840   54.250   6.6736   32.579   11.768 21.67154 13.52893 
1 1 1    5  -23    9 o   24.935   10.554   7.7148   11.870   0.0000   0.0000   7.7148   11.870  ?   ?    24.935   10.554 0.000000 10.55441 
1 1 1    5  -23   10 o   36.566   5.5873   19.316   5.1661   27.517   7.3517   11.316   7.2611   42.854   6.7959   26.386   8.8935 16.46774 11.19279 
1 1 1    5  -23   11 o   17.121   6.5900   3.4540   4.1547   2.9201   5.3851   4.2392   6.5304   17.739   7.2746   19.749   8.0447 -2.009808 10.84602 
1 1 1    5  -23   12 o   13.956   6.0975   0.0660   4.2084  -0.4817   5.3941   0.9181   6.7278   15.167   6.7524   17.533   7.6837 -2.366351 10.22904 
1 1 1    5  -23   13 o   23.176   6.6829   8.2761   4.2674   10.581   5.6152   5.1248   6.5658   25.657   7.7372   20.307   8.1395 5.349300 11.23009 
1 1 1    5  -23   14 o   32.517   5.4986   15.472   4.5029   16.309   6.3104   14.605   6.4273   31.861   7.6752   29.814   8.0615 2.046356 11.13088 
1 1 1    5  -23   15 o   16.386   6.2250   3.3413   3.6768   1.9124   5.3583   4.6126   5.0545   16.638   7.0693   18.758   7.2550 -2.120077 10.12970 
1 1 1    5  -23   16 o   15.986   6.0731   3.2016   3.4996   11.237   5.3976  -2.6254   4.5966   26.147   7.5090   12.559   5.8325 13.58865 9.508067 
1 1 1    5  -23   17 o   35.335   4.8771   18.106   4.3805   24.346   6.3136   12.314   6.0829   39.851   6.2740   26.780   8.0477 13.07108 10.20435 
1 1 1    5  -23   18 o   20.738   6.2317   6.7590   3.6474   5.3742   5.2885   8.0152   5.0370   19.220   7.4246   22.043   7.4074 -2.823368 10.48777 
1 1 1    5  -23   19 o   31.199   5.1682   14.451   4.0634   10.686   5.8058   18.066   5.6891   24.798   7.9318   33.657   6.7080 -8.859283 10.38805 
1 1 1    5  -22    0 o   40.418   4.6865   22.584   4.8549   20.674   5.5487   28.819   10.027   38.132   5.7507   42.669   9.2640 -4.536877 10.90376 
1 1 1    5  -22    1 o   30.967   5.7341   13.707   4.4664   10.962   4.9604   25.469   10.267   27.155   6.9620   39.646   9.9362 -12.49114 12.13252 
1 1 1    5  -22    4 o   29.934   12.788   10.519   17.709   0.0000   0.0000   10.519   17.709  ?   ?    29.934   12.788 0.000000 12.78821 
1 1 1    5  -22    5 o   16.208   7.4375  -3.4934   7.1592  -3.4934   7.1592   0.0000   0.0000   16.208   7.4375  ?   ?  0.000000 7.437500 
1 1 1    5  -22    6 o   26.966   7.9914   10.924   6.0291   10.779   7.6950   11.155   9.7028   26.875   9.1549   27.637   10.192 -0.7623348 13.70005 
1 1 1    5  -22    7 o   26.847   7.8491   10.819   5.8506   14.521   7.9072   6.3417   8.6970   30.509   9.1771   23.581   9.3963 6.927923 13.13429 
1 1 1    5  -22    8 o   31.741   6.9151   14.822   5.5699   11.125   7.1610   20.485   8.8624   27.099   8.8224   36.015   9.3429 -8.916067 12.85007 
1 1 1    5  -22    9 o   18.323   7.1671   3.5001   4.9758   7.2187   6.6778  -1.1418   7.4608   23.092   8.4644   17.708   7.9082 5.383825 11.58386 
1 1 1    5  -22   10 o   39.353   5.6851   21.913   5.6732   24.140   7.7115   19.287   8.3757   40.185   7.6272   34.922   9.0942 5.262939 11.86920 
1 1 1    5  -22   11 f   47.451   5.1822   31.422   6.3174   33.264   8.2437   28.801   9.8332   47.788   6.7971   42.729   9.0914 5.059391 11.35137 
1 1 1    5  -22   12 o   64.642   6.5916   60.508   10.972   0.0000   0.0000   60.508   10.972  ?   ?    64.642   6.5916 0.000000 6.591629 
1 1 1    5  -22   13 o   12.240   5.6701  -2.8720   4.3036  -7.6558   5.6173   3.9260   6.6963   12.107   5.8514   19.945   8.1378 -7.837961 10.02314 
1 1 1    5  -22   14 o   19.491   6.8497   5.2739   4.3208   3.5932   5.5262   7.9174   6.9307   18.606   7.4638   23.321   8.6114 -4.715561 11.39581 
1 1 1    5  -22   15 o   20.311   6.8306   5.9986   4.2832   8.1030   5.8091   3.4917   6.3405   23.100   7.9521   19.112   7.8720 3.988724 11.18948 
1 1 1    5  -22   16 o   41.761   4.7365   24.542   5.0743   25.243   7.1878   23.846   7.1645   40.732   7.0100   39.391   7.2312 1.341526 10.07124 
1 1 1    5  -22   17 o   17.299   6.4389   3.8617   3.8902   10.666   5.6585  -2.2371   5.3571   25.774   7.7657   14.031   6.4367 11.74283 10.08649 
1 1 1    5  -22   18 f   13.478   5.6805   0.9525   3.4148  -1.2336   4.8161   3.1625   4.8424   13.800   6.2419   17.243   6.9622 -3.442934 9.350543 
1 1 1    5  -22   19 o   20.576   6.3232   6.5240   3.7264   1.2760   5.1321   12.376   5.4195   15.813   6.8220   27.542   7.3838 -11.72954 10.05283 
1 1 1    5  -22   20 o   15.600   6.0420   2.9455   3.5094  -3.5578   4.7961   10.440   5.1486   12.292   5.7886   25.112   7.3693 -12.81982 9.370929 
1 1 1    5  -22   21 o   15.238   5.9264   2.7639   3.3874   3.7907   4.6625   1.6161   4.9296   17.382   6.8944   15.705   6.7292 1.677370 9.634088 
1 1 1    5  -21    0 o   20.652   9.8879 -14.7371   15.189   0.0000   0.0000 -14.7371   15.189  ?   ?    20.652   9.8879 0.000000 9.887858 
1 1 1    5  -21    1 o   20.105   8.0712   3.5781   6.4673   8.5891   8.2880  -4.2238   10.342   25.537   9.4193   19.650   8.9882 5.886768 13.01965 
1 1 1    5  -21    2 o   18.585   7.7134   2.0350   6.1521  -1.1309   7.7469   7.4410   10.123   18.370   8.1395   25.737   10.175 -7.367256 13.02967 
1 1 1    5  -21    3 o   43.780   6.4475   26.944   7.1509   15.819   8.9458   46.633   11.901   32.277   9.7730   56.666   8.2871 -24.38913 12.81358 
1 1 1    5  -21    4 o   42.820   6.5082   25.808   7.0487   29.328   9.3366   21.142   10.749   44.771   8.2907   36.818   10.603 7.952591 13.45966 
1 1 1    5  -21    5 o   52.221   5.4568   37.418   7.3319   45.267   9.7491   27.199   11.124   56.829   6.6976   41.975   10.239 14.85395 12.23540 
1 1 1    5  -21    6 o   50.907   6.6169   36.370   8.5889   45.805   12.868   28.789   11.534   55.576   9.1867   43.117   10.370 12.45954 13.85434 
1 1 1    5  -21    7 o   31.149   7.7039   14.221   6.2320   20.036   8.1385   5.9773   9.6897   36.651   8.6433   24.528   9.8679 12.12299 13.11799 
1 1 1    5  -21    8 o   25.447   8.0465   9.2886   5.9880   6.5042   7.8391   13.189   9.2783   23.629   9.0626   29.860   10.053 -6.230772 13.53511 
1 1 1    5  -21    9 o   18.775   7.4365   3.2419   5.4174   3.1073   7.2554   3.4116   8.1442   20.504   8.4302   21.531   8.9003 -1.027098 12.25904 
1 1 1    5  -21   10 o   19.579   7.4732   4.2256   5.3146   9.7540   7.0069  -3.2629   8.1550   26.075   8.7367   17.692   8.0494 8.383337 11.87954 
1 1 1    5  -21   11 o   27.144   7.3593   10.819   5.3479   4.2206   6.7843   21.648   8.6911   20.831   8.2994   37.705   8.9588 -16.87358 12.21230 
1 1 1    5  -21   12 o   37.842   5.8392   20.151   5.5850   15.330   7.0991   27.979   9.0472   31.823   8.4139   43.313   8.3006 -11.49006 11.81921 
1 1 1    5  -21   13 f   37.287   5.8554   19.651   5.5139   18.968   7.1578   20.648   8.6473   35.584   7.9077   36.468   9.1071 -0.8847542 12.06111 
1 1 1    5  -21   14 o   16.950   6.7513   2.6117   4.4883   3.2210   5.7335   1.6473   7.2132   18.826   7.5848   19.129   8.1668 -0.3029900 11.14564 
1 1 1    5  -21   15 o   41.137   5.3111   23.754   5.5724   20.696   7.3519   27.884   8.5428   36.889   7.8713   42.949   7.9078 -6.060173 11.15751 
1 1 1    5  -21   16 o   29.268   6.2748   12.589   4.6522   16.265   6.2487   8.0167   6.9683   32.687   7.4818   23.663   8.6507 9.024176 11.43731 
1 1 1    5  -21   17 o   17.218   6.5678   3.4553   4.1033   6.5772   5.2290  -1.5482   6.6198   21.430   7.5351   16.233   7.3325 5.197201 10.51392 
1 1 1    5  -21   18 o   21.722   6.6475   7.0687   4.1234   8.8467   5.4105   4.6052   6.3685   23.927   7.6575   20.026   8.0200 3.900766 11.08860 
1 1 1    5  -21   19 o   11.841   5.3255  -1.0784   3.4478  -1.2822   4.6848  -0.8377   5.0923   13.707   6.1820   14.570   6.5182 -0.8630075 8.983553 
1 1 1    5  -21   20 o   14.807   5.7929   2.3379   3.2510   0.9864   4.5405   3.7598   4.6571   15.066   6.4570   17.717   6.9327 -2.650563 9.473888 
1 1 1    5  -21   21 o   13.987   5.7370   1.5859   3.3501   0.4210   4.9104   2.6003   4.5821   14.972   6.5627   16.389   6.7144 -1.416927 9.388953 
1 1 1    5  -21   22 o   25.639   5.7734   10.005   3.7727   11.486   5.4983   8.6869   5.1861   26.273   7.5885   23.028   7.5084 3.245064 10.67530 
1 1 1    5  -21   23 o   25.784   5.8574   10.198   3.8544   12.650   5.5742   7.9517   5.3354   27.528   7.5343   22.059   7.6194 5.469099 10.71545 
1 1 1    5  -20    0 o   72.259   4.6413   69.955   8.7120   79.127   11.903   59.374   12.785   76.222   6.0292   65.129   7.6634 11.09228 9.750813 
1 1 1    5  -20    1 o   23.337   8.3021   6.8253   6.3652   16.520   8.3860  -6.3519   9.7768   33.617   9.2580   18.594   8.5897 15.02292 12.62905 
1 1 1    5  -20    2 o   77.174   4.4640   79.476   8.9585   83.745   11.925   73.946   13.572   78.632   5.8492   73.192   7.1933 5.440010 9.271337 
1 1 1    5  -20    3 o   63.654   4.9752   54.416   8.2047   62.332   10.882   43.987   12.490   67.639   6.2304   55.502   8.9192 12.13763 10.87982 
1 1 1    5  -20    4 o   23.762   8.2228   7.2809   6.2153   11.867   7.8707  -0.3167   10.130   29.051   9.2293   21.773   9.4880 7.277617 13.23637 
1 1 1    5  -20    5 o   62.514   4.8551   52.412   7.8641   59.017   10.329   43.302   12.130   65.886   6.0712   55.189   8.7048 10.69614 10.61287 
1 1 1    5  -20    6 o   62.140   4.9214   51.838   7.9211   61.473   10.495   39.088   12.074   67.254   6.0400   52.119   9.2076 15.13525 11.01186 
1 1 1    5  -20    7 o   13.550   6.3351  -5.0287   5.5698  -6.1468   7.2642  -3.4335   8.6765   15.557   7.2605   18.610   8.4013 -3.052806 11.10388 
1 1 1    5  -20    8 f   86.100   6.5663  101.398   14.653   0.0000   0.0000  101.398   14.653  ?   ?    86.100   6.5663 0.000000 6.566346 
1 1 1    5  -20    9 o   75.079   4.2667   75.220   8.3312   75.271   11.226   75.158   12.430   74.424   5.8222   74.019   6.4959 0.4056168 8.723284 
1 1 1    5  -20   10 o   64.315   4.4097   55.422   7.3618   62.588   10.092   47.271   10.763   67.778   5.7559   58.125   7.2480 9.652573 9.255482 
1 1 1    5  -20   11 o   16.747   6.8444   1.7541   4.7469  -4.5274   5.8640   13.695   8.0851   14.178   6.5855   30.526   9.3018 -16.34871 11.39703 
1 1 1    5  -20   12 f   56.447   4.4734   42.922   6.5403   46.226   8.8489   38.945   9.7098   57.938   5.9319   52.453   7.2851 5.485207 9.394699 
1 1 1    5  -20   13 o   18.501   7.1276   3.5071   4.8636   4.0545   6.2584   2.6725   7.7281   20.381   8.0180   20.728   8.6275 -0.3474636 11.77804 
1 1 1    5  -20   14 o   61.159   4.2556   50.379   6.7546   47.958   9.0158   53.476   10.198   58.820   5.9512   61.865   6.4048 -3.044613 8.742872 
1 1 1    5  -20   15 o   30.071   6.7655   13.108   5.1845   15.744   6.6127   8.9034   8.3520   32.553   7.8661   25.699   9.4593 6.854485 12.30259 
1 1 1    5  -20   16 o   14.027   6.1454  -0.4714   4.3006  -0.6907   5.6229  -0.1623   6.6759   15.821   6.9760   17.497   7.6613 -1.676319 10.36147 
1 1 1    5  -20   17 o   32.486   6.1603   15.209   5.0351   23.096   6.9855   6.6805   7.2639   39.738   6.9863   22.914   8.7390 16.82415 11.18834 
1 1 1    5  -20   18 o   33.297   5.5918   15.806   4.6900   15.125   6.1693   16.739   7.2192   31.537   7.5837   32.740   8.4016 -1.202559 11.31813 
1 1 1    5  -20   19 o   11.334   5.2672  -2.7712   3.7584  -0.9354   4.7476  -5.8533   6.1514   14.181   6.3226   13.593   6.4472 0.5878658 9.030059 
1 1 1    5  -20   20 o   45.023   4.1530   27.904   4.8280   26.682   6.2778   29.672   7.5535   43.059   5.7246   44.739   6.6687 -1.680080 8.788761 
1 1 1    5  -20   21 f   21.231   6.2483   6.7511   3.6966   8.8992   5.2610   4.6563   5.1953   23.885   7.5411   19.162   7.3710 4.722229 10.54515 
1 1 1    5  -20   22 o   29.785   5.0966   12.852   3.8219   12.915   5.3510   12.786   5.4607   28.566   7.1809   28.322   7.3272 0.2431679 10.25931 
1 1 1    5  -20   23 o   11.509   5.1567  -0.7798   3.2003   0.8799   4.5998  -2.3369   4.4553   14.927   6.4490   12.528   5.7915 2.398568 8.667809 
1 1 1    5  -20   24 o   47.774   5.5096   33.584   6.7479   0.0000   0.0000   33.584   6.7479  ?   ?    47.774   5.5096 0.000000 5.509614 
1 1 1    5  -19    0 o   28.470   8.1281   11.390   6.3423   13.159   8.3590   8.9913   9.7364   30.637   9.4796   27.595   10.203 3.042171 13.92720 
1 1 1    5  -19    1 o   19.528   7.7703   2.9616   5.9400  -1.6743   7.6531   9.9862   9.4206   18.425   8.1306   28.247   10.094 -9.821556 12.96168 
1 1 1    5  -19    2 o   20.157   7.9191   3.4683   6.0970   0.3600   7.7688   8.4527   9.8379   19.792   8.4631   27.323   10.226 -7.531715 13.27365 
1 1 1    5  -19    3 o   74.775   4.3260   74.150   8.4115   79.381   11.358   67.796   12.518   76.952   5.6922   70.658   6.8707 6.293175 8.922301 
1 1 1    5  -19    4 o   51.354   5.4334   35.469   7.1762   39.369   9.5099   30.312   10.936   53.663   6.9491   46.135   9.3962 7.528412 11.68664 
1 1 1    5  -19    5 o   81.100   4.0990   87.042   8.6532   85.102   11.498   89.575   13.141   79.746   5.5558   81.580   6.2146 -1.834328 8.335982 
1 1 1    5  -19    6 o   94.327   3.8798  117.342   9.5575  114.327   12.710  121.265   14.498   92.577   5.2791   95.121   5.8650 -2.544014 7.890981 
1 1 1    5  -19    7 o  103.772   4.7505  142.769   12.874  149.805   14.732  120.037   26.480  105.962   5.3410   91.467   11.328 14.49477 12.52388 
1 1 1    5  -19    8 o   43.084   5.8941   25.249   6.4579   26.406   8.2245   23.389   10.429   43.575   7.4977   40.195   9.9806 3.380135 12.48312 
1 1 1    5  -19    9 o   31.412   7.5118   13.916   6.0789   17.805   8.1857   9.1349   9.0771   35.269   8.8901   27.323   9.8909 7.945406 13.29899 
1 1 1    5  -19   10 o   70.515   4.3518   66.101   7.9748   73.652   11.101   58.049   11.463   73.956   5.7943   65.210   6.8328 8.745773 8.958816 
1 1 1    5  -19   11 o   52.014   4.9060   36.321   6.5854   28.566   8.5169   47.849   10.385   45.236   7.4702   59.059   6.8610 -13.82303 10.14278 
1 1 1    5  -19   12 f   78.654   4.0064   82.147   8.2022   77.304   11.147   87.864   12.112   75.659   5.6832   80.637   5.7902 -4.977295 8.113256 
1 1 1    5  -19   13 o   75.703   4.0290   76.257   7.9367   71.566   10.626   82.177   11.937   72.681   5.6424   77.771   5.9218 -5.089844 8.179489 
1 1 1    5  -19   14 o   35.233   6.5065   17.450   5.7662   13.821   7.5461   22.544   8.9389   30.739   8.8934   39.139   8.9413 -8.400105 12.61104 
1 1 1    5  -19   15 o   23.633   7.3739   7.8272   5.0459   2.9276   6.2224   17.237   8.6231   19.482   7.8832   33.918   9.4064 -14.43540 12.27294 
1 1 1    5  -19   16 o   23.224   7.3080   7.5844   4.9444   7.5601   6.4044   7.6203   7.7792   23.780   8.3403   24.573   9.1134 -0.7934589 12.35370 
1 1 1    5  -19   17 f   18.956   7.1865   3.9817   4.8938   3.5400   6.4512   4.5803   7.5106   20.042   8.0557   21.795   8.7162 -1.753679 11.86875 
1 1 1    5  -19   18 o   40.289   5.0104   22.391   5.1579   21.061   7.0261   23.945   7.5959   37.950   7.3550   40.466   7.4628 -2.515774 10.47802 
1 1 1    5  -19   19 o   50.102   4.3079   34.196   5.5818   34.450   7.4523   33.872   8.4244   49.427   5.8893   48.395   6.8575 1.031612 9.039324 
1 1 1    5  -19   20 o   36.918   4.9944   19.054   4.6916   23.614   6.4811   14.033   6.8002   40.405   6.3518   29.991   8.3660 10.41400 10.50410 
1 1 1    5  -19   21 f   23.613   6.3441   8.2872   3.9956   7.4969   5.2398   9.3852   6.1764   22.527   7.5551   24.752   8.2000 -2.224712 11.14988 
1 1 1    5  -19   22 o   25.570   5.9294   9.6679   3.8825   9.1903   5.1232   10.312   5.9508   24.423   7.3961   25.610   8.0105 -1.187353 10.90277 
1 1 1    5  -19   23 o   10.863   4.9486  -1.4575   3.0944  -6.2630   4.0590   5.2110   4.7815   10.018   4.8725   19.423   7.1560 -9.405551 8.657360 
1 1 1    5  -19   24 o   18.218   5.9797   4.8618   3.2873   3.5117   4.5568   6.3269   4.7468   17.312   6.8319   20.492   7.1807 -3.179705 9.911462 
1 1 1    5  -19   25 o   17.214   6.0954   4.1677   3.4274   6.2722   4.9078   2.1644   4.7885   20.358   7.2848   16.192   6.7696 4.166180 9.944686 
1 1 1    5  -18    0 o  158.878   3.7079  332.156   15.384  346.342   21.450  317.130   22.077  161.690   5.0799  154.544   5.4701 7.145630 7.465042 
1 1 1    5  -18    1 o   32.449   7.5043   14.709   6.2325   21.780   8.2109   5.0983   9.5732   39.439   8.2377   24.877   9.8754 14.56185 12.86011 
1 1 1    5  -18    2 o  115.711   3.6930  176.099   11.160  181.363   15.197  169.938   16.441  117.086   4.9701  113.152   5.5637 3.933708 7.460287 
1 1 1    5  -18    3 o   37.224   6.8074   19.072   6.3737   19.516   8.6268   18.538   9.4579   37.171   8.9861   36.162   9.7796 1.009533 13.28118 
1 1 1    5  -18    4 o   84.761   4.0112   94.597   8.8791   95.661   11.998   93.309   13.203   84.773   5.4481   83.520   6.0951 1.252899 8.175115 
1 1 1    5  -18    5 o   64.164   4.4042   54.549   7.3352   58.223   9.7803   49.825   11.090   65.977   5.7333   60.587   7.1464 5.389526 9.161951 
1 1 1    5  -18    6 o  119.888   3.6461  188.988   11.416  192.141   15.743  185.493   16.577  120.515   5.0022  118.296   5.3660 2.219032 7.335925 
1 1 1    5  -18    7 o  124.153   3.6892  202.733   11.961  199.493   16.108  206.715   17.859  122.779   5.0238  124.824   5.4785 -2.045670 7.433173 
1 1 1    5  -18    8 o   37.135   8.4504   19.407   8.0106   31.243   16.781   15.913   9.1165   46.042   13.245   33.630   9.7882 12.41236 16.46936 
1 1 1    5  -18    9 o   49.014   5.0695   32.148   6.3953   30.754   8.5840   33.886   9.5876   47.366   7.1632   49.612   7.6456 -2.245743 10.47693 
1 1 1    5  -18   10 o   62.048   4.3620   51.066   7.0232   52.574   9.3336   49.098   10.663   62.601   5.7742   60.130   6.9166 2.470814 9.010036 
1 1 1    5  -18   11 o  144.898   3.6336  276.363   13.750  270.317   18.879  283.192   20.066  142.766   5.0635  146.037   5.2614 -3.270523 7.302111 
1 1 1    5  -18   12 o   85.876   3.8642   97.243   8.6661   88.434   11.378  109.415   13.374   81.354   5.3857   90.411   5.6936 -9.057274 7.837275 
1 1 1    5  -18   13 o   24.797   7.7104   8.3783   5.5224   5.4179   7.1939   12.626   8.6172   22.885   8.7042   30.211   9.6633 -7.326267 13.00549 
1 1 1    5  -18   14 o  135.180   3.6112  241.079   12.748  232.743   17.356  250.845   18.786  132.189   5.0277  137.114   5.2464 -4.924866 7.266513 
1 1 1    5  -18   15 o   42.176   5.3605   24.184   5.7709   21.960   7.7458   26.959   8.6518   39.327   7.8174   43.653   7.8792 -4.325859 11.09923 
1 1 1    5  -18   16 o   69.027   3.9868   63.471   7.1562   67.587   10.165   59.426   10.077   70.593   5.5587   66.008   5.9079 4.584076 8.111897 
1 1 1    5  -18   17 o   20.420   7.2037   5.2498   4.7828   6.9082   6.7820   3.6089   6.7459   23.505   8.5433   20.596   8.2521 2.908600 11.87787 
1 1 1    5  -18   18 o   57.545   4.3127   44.555   6.4341   50.594   9.2148   38.811   8.9878   60.592   5.8982   52.605   6.6940 7.987045 8.921804 
1 1 1    5  -18   19 o   80.798   3.5728   86.904   7.5388   84.019   10.285   90.254   11.083   78.566   5.0393   81.301   5.2478 -2.735222 7.275603 
1 1 1    5  -18   20 o   30.261   6.0951   13.119   4.6503   15.099   6.3383   10.811   6.8437   31.809   7.7104   26.930   8.6115 4.878548 11.55888 
1 1 1    5  -18   21 o   15.402   6.1821   1.9602   3.7935   1.9843   4.9841   1.9271   5.8489   16.914   6.9746   17.852   7.4743 -0.9381676 10.22299 
1 1 1    5  -18   22 o   40.044   4.3586   22.076   4.4844   18.607   5.7448   27.486   7.1747   35.697   6.3974   43.457   6.5234 -7.759674 9.136840 
1 1 1    5  -18   23 o   58.024   3.6255   45.607   5.4663   52.970   7.5821   37.637   7.8881   61.784   4.7352   51.101   6.0268 10.68322 7.664476 
1 1 1    5  -18   24 o   30.798   5.0815   13.592   3.9445   21.155   5.6212   6.2564   5.5364   38.077   5.8393   20.977   7.7045 17.09994 9.667259 
1 1 1    5  -18   25 o   45.276   4.0653   28.436   4.7555   29.907   6.6755   26.920   6.7761   45.139   5.7969   42.380   6.3153 2.758560 8.572444 
1 1 1    5  -18   26 o   15.658   5.9352   3.0083   3.3378   2.7313   4.8156   3.2644   4.6304   16.763   6.8773   17.093   6.8409 -0.3299007 9.700239 
1 1 1    5  -17    0 o   26.238   7.7160   9.4007   5.6392   16.283   7.6706   1.3060   8.3187   34.097   8.6119   21.199   8.8967 12.89886 12.38207 
1 1 1    5  -17    1 o   55.387   4.8376   40.770   6.9272   46.876   9.3221   33.241   10.351   59.126   6.1261   49.074   8.3778 10.05202 10.37868 
1 1 1    5  -17    2 o   69.940   4.2504   64.607   7.7266   75.505   10.659   52.538   11.217   75.367   5.4522   62.402   7.0038 12.96444 8.875844 
1 1 1    5  -17    3 o  149.526   3.5662  293.542   13.926  302.228   19.356  284.221   20.051  151.357   4.8968  146.672   5.2347 4.685379 7.168025 
1 1 1    5  -17    4 f   16.468   7.0364  -0.0205   5.3624  -8.6759   6.8185   14.012   8.6818   14.078   6.7085   31.926   9.6190 -17.84884 11.72726 
1 1 1    5  -17    5 o   72.679   3.9624   69.637   7.4923   73.814   10.059   64.432   11.228   74.583   5.1970   69.400   6.2628 5.183189 8.138272 
1 1 1    5  -17    6 o   26.282   7.5072   9.4686   5.4089   16.981   7.0824  -1.0456   8.3786   34.929   7.9437   19.868   8.6436 15.06136 11.73938 
1 1 1    5  -17    7 o   36.773   5.9893   18.371   5.5538   18.084   7.2314   18.783   8.6720   36.066   7.8966   36.579   9.1120 -0.5124397 12.05752 
1 1 1    5  -17    8 o   51.039   6.6125   35.206   8.6067   35.206   8.6067   0.0000   0.0000   51.039   6.6125  ?   ?  0.000000 6.612494 
1 1 1    5  -17    9 o   57.866   4.4586   44.370   6.6859   38.551   8.9395   51.757   10.072   53.447   6.5412   62.103   6.2975 -8.655579 9.079927 
1 1 1    5  -17   10 o   94.172   3.7039  116.547   9.1091  116.780   12.462  116.281   13.348   93.862   5.1031   93.552   5.4875 0.3099518 7.493646 
1 1 1    5  -17   11 o   77.412   3.9223   79.045   7.9036   89.263   11.086   68.481   11.271   81.972   5.2056   71.518   6.0929 10.45444 8.013846 
1 1 1    5  -17   12 o   28.273   6.9263   11.116   5.0737   13.181   6.6651   8.2710   7.8240   30.693   8.1705   26.048   9.2110 4.645119 12.31261 
1 1 1    5  -17   13 o   62.539   4.2985   51.827   6.9778   57.725   9.8189   45.810   9.9179   65.643   5.7869   58.175   6.6475 7.468765 8.813480 
1 1 1    5  -17   14 o   60.087   4.1916   47.871   6.5362   46.585   8.9909   49.313   9.5190   58.825   5.9336   60.485   6.1100 -1.660015 8.517033 
1 1 1    5  -17   15 o   18.206   7.1207   2.8337   4.9111  -1.2338   6.7664   7.3620   7.1394   17.537   7.6950   24.625   8.7890 -7.087873 11.68160 
1 1 1    5  -17   16 o   83.115   3.7240   91.161   8.0831   97.770   11.560   84.839   11.306   85.502   5.2020   79.522   5.4777 5.979790 7.554232 
1 1 1    5  -17   17 o   69.330   3.9840   63.870   7.1829   55.068   10.043   73.088   10.277   63.601   6.1221   73.670   5.3791 -10.06856 8.149550 
1 1 1    5  -17   18 o   30.971   6.3734   13.502   4.9831   14.779   7.0526   12.229   7.0418   31.877   8.3662   29.115   8.6384 2.761917 12.02562 
1 1 1    5  -17   19 o   30.211   6.2811   12.907   4.7940   7.8862   6.5808   18.585   6.9978   24.315   8.4585   35.847   7.7044 -11.53190 11.44136 
1 1 1    5  -17   20 o   36.052   5.1285   17.904   4.6924   25.335   6.9512   11.682   6.3603   42.421   6.4802   28.212   8.1655 14.20869 10.42445 
1 1 1    5  -17   21 f   36.142   4.9991   18.036   4.5920   22.069   6.5342   14.101   6.4548   39.323   6.5964   30.749   7.9719 8.574780 10.34714 
1 1 1    5  -17   22 o   17.537   6.4294   3.7259   3.8530  -0.0983   5.0569   9.0186   5.9492   15.391   6.7053   24.764   8.0403 -9.372520 10.46935 
1 1 1    5  -17   23 f   54.504   3.6465   40.088   5.1604   37.632   6.7517   43.538   8.0024   52.051   5.0295   55.643   5.5823 -3.591537 7.513881 
1 1 1    5  -17   24 o   12.026   5.2554  -0.2623   3.1276   0.2735   4.0708  -1.0343   4.8863   14.075   6.0740   14.310   6.3947 -0.2350979 8.819557 
1 1 1    5  -17   25 o   24.775   5.6561   9.0401   3.5791   10.700   4.9347   7.1978   5.1987   26.329   7.0404   21.943   7.5245 4.385859 10.30465 
1 1 1    5  -17   26 o   26.626   5.6575   10.527   3.8126   12.142   5.2078   8.6615   5.5969   27.748   7.1440   23.368   7.8084 4.380472 10.58343 
1 1 1    5  -17   27 o   17.835   6.0083   4.5986   3.3140   2.2461   4.6422   7.0435   4.7325   16.189   6.7080   21.343   7.1800 -5.154646 9.825983 
1 1 1    5  -16    0 o   23.612   7.6632   7.2408   5.4044   13.466   7.1055  -1.3037   8.3245   31.161   8.4972   19.681   8.5878 11.48051 12.08113 
1 1 1    5  -16    1 o  134.526   3.4723  237.414   12.199  249.255   17.099  225.140   17.409  137.558   4.7598  130.649   5.1022 6.908478 6.977686 
1 1 1    5  -16    2 o   66.628   4.0991   58.556   7.0978   69.916   9.8182   46.119   10.273   72.615   5.2120   58.529   6.8503 14.08624 8.607695 
1 1 1    5  -16    3 o   83.098   3.6816   90.631   7.9895   95.496   10.842   84.852   11.818   84.993   4.9057   79.925   5.6994 5.068283 7.519933 
1 1 1    5  -16    4 o  145.181   3.4299  276.445   13.004  286.763   18.404  266.155   18.378  147.560   4.7757  142.114   4.9519 5.446533 6.879619 
1 1 1    5  -16    5 o  172.870   3.5301  392.043   15.937  417.696   22.957  368.183   22.141  178.040   4.9375  167.113   5.0733 10.92740 7.079394 
1 1 1    5  -16    6 o  126.461   3.3978  209.729   11.222  223.019   15.794  196.182   15.946  130.162   4.6464  122.001   5.0050 8.161194 6.829285 
1 1 1    5  -16    7 o   35.310   6.0039   16.943   5.3382   21.638   7.1039   10.853   8.0909   39.763   7.1016   28.767   9.3783 10.99615 11.76371 
1 1 1    5  -16    8 o   49.952   6.1794   33.535   7.8892   28.361   10.065   41.779   12.704   45.212   8.8414   55.024   9.1634 -9.811878 12.73334 
1 1 1    5  -16   28 o   36.128   6.1505   19.605   5.5950   21.022   7.7426   18.057   8.0941   35.407   8.4845   32.034   9.1941 3.372536 12.51070 
1 1 1    5  -15    0 o   48.905   4.6008   31.727   5.8069   32.292   7.6738   30.970   8.8825   49.051   6.1240   47.737   7.3617 1.314476 9.575913 
1 1 1    5  -15    1 o   21.716   7.2232   5.9512   4.7908   5.3697   6.3046   6.7459   7.3697   22.347   8.2196   24.538   8.9077 -2.191195 12.12060 
1 1 1    5  -15    2 o  179.075   4.8113  421.899   22.501  412.492   30.886  432.537   32.846  176.445   6.7028  180.577   6.9650 -4.132080 9.666389 
1 1 1    5  -15    6 o   89.985   5.3675  107.106   12.556  102.460   17.154  112.466   18.428   87.445   7.5870   91.587   7.7782 -4.141472 10.86564 
1 1 1    5  -15    7 o   46.925   4.4988   29.207   5.4455   22.753   7.2152   37.750   8.3007   40.859   7.0146   53.104   6.0959 -12.24495 9.293222 
1 1 1    5  -15    8 o   35.133   5.4641   16.654   4.8504   22.516   6.9315   11.029   6.7896   40.694   6.7595   28.510   8.4877 12.18396 10.85045 
1 1 1    5  -15    9 o   66.911   5.1558   59.337   8.9398   59.337   8.9398   0.0000   0.0000   66.911   5.1558  ?   ?  0.000000 5.155801 
1 1 1    5  -15   10 o   79.195   3.4905   82.247   7.2190   77.720   9.9335   87.314   10.509   76.655   4.9893   81.270   4.9756 -4.614792 7.046218 
1 1 1    5  -15   11 o  134.370   3.3241  236.703   11.665  247.341   16.725  226.627   16.277  137.091   4.6715  131.207   4.7503 5.883606 6.662510 
1 1 1    5  -15   12 o   24.882   6.5925   8.5066   4.3524   4.2074   5.8621   13.788   6.4972   20.773   7.8677   31.524   7.9061 -10.75124 11.15379 
1 1 1    5  -15   13 o  105.783   3.2777  146.721   9.0548  143.641   12.618  149.990   13.002  104.453   4.6256  106.729   4.6647 -2.275948 6.569296 
1 1 1    5  -15   14 o   85.664   3.4030   96.279   7.6129   93.674   10.898   98.762   10.639   84.126   4.9825   86.445   4.7308 -2.318665 6.870671 
1 1 1    5  -15   15 o  152.290   3.4014  304.413   13.527  307.750   19.392  301.249   18.880  152.710   4.8626  151.113   4.7840 1.596085 6.821408 
1 1 1    5  -15   16 o   56.092   4.0875   41.636   5.9465   39.857   8.4125   43.413   8.4066   54.451   6.0165   56.927   5.7327 -2.476288 8.310335 
1 1 1    5  -15   17 o   49.674   4.2446   32.767   5.4535   28.885   7.7501   36.574   7.6752   46.046   6.6366   52.163   5.7286 -6.116665 8.767034 
1 1 1    5  -15   18 o   60.906   3.8174   49.064   6.0411   50.705   8.7703   47.582   8.3333   61.501   5.5193   59.591   5.4138 1.909409 7.731269 
1 1 1    5  -15   19 o   19.066   6.7141   4.3805   4.1530   9.8743   6.1441  -0.2413   5.6354   26.692   8.1032   16.572   7.1490 10.12016 10.80600 
1 1 1    5  -15   20 o   88.138   3.4285  102.550   7.8914  111.859   11.646   94.647   10.730   91.415   4.8960   84.062   4.9093 7.352676 6.933396 
1 1 1    5  -15   21 o   90.401   3.4003  108.075   8.0276  109.645   11.501  106.583   11.210   90.325   4.8938   89.081   4.8369 1.244484 6.880764 
1 1 1    5  -15   22 o   48.015   4.1295   30.974   5.1276   36.087   7.4822   26.445   7.0411   51.242   5.6872   43.489   6.3902 7.752651 8.554415 
1 1 1    5  -15   23 o   73.017   3.4261   70.863   6.5331   66.959   8.9926   75.228   9.5071   70.161   4.9394   74.395   4.9212 -4.234344 6.972524 
1 1 1    5  -15   24 o   25.187   5.8622   9.1228   3.7837   9.0654   5.0280   9.1977   5.7454   24.825   7.2818   25.002   7.8792 -0.1774178 10.72875 
1 1 1    5  -15   25 o   58.792   3.4624   46.446   5.2926   44.516   7.1256   48.821   7.9047   56.791   4.8510   59.286   5.1569 -2.495457 7.079937 
1 1 1    5  -15   26 o   14.081   6.4404  -2.4097   5.3084  -5.3442   6.6211   2.8709   8.8819   14.441   6.8005   20.953   9.0068 -6.512468 11.28581 
1 1 1    5  -14    1 o  109.754   3.2570  157.761   9.3354  151.171   12.522  166.008   14.007  107.296   4.4687  112.394   4.7723 -5.098198 6.537900 
1 1 1    5  -14    2 o   68.074   3.6637   60.909   6.4893   56.021   8.6352   67.252   9.8361   65.066   5.1233   71.293   5.3214 -6.226334 7.386860 
1 1 1    5  -14    3 o   78.079   3.4261   79.861   6.9861   89.187   9.8448   70.402   9.9152   82.279   4.6001   72.968   5.2381 9.310875 6.971256 
1 1 1    5  -14    4 o   60.715   3.8505   48.524   6.0738   45.895   8.2144   51.695   9.0214   58.806   5.4095   62.407   5.5947 -3.601135 7.782296 
1 1 1    5  -14    5 o   51.519   4.1043   35.037   5.4762   28.425   7.1204   44.613   8.5682   46.036   6.0706   57.910   5.7411 -11.87420 8.355424 
1 1 1    5  -14    6 o  124.180   3.2066  201.939   10.399  197.763   14.213  206.749   15.255  122.729   4.4346  125.451   4.6564 -2.721992 6.430220 
1 1 1    5  -14    7 o  158.630   3.3156  329.605   13.735  341.715   19.660  318.058   19.197  161.270   4.6681  155.576   4.7250 5.694275 6.642062 
1 1 1    5  -14    8 o   35.589   5.0764   16.991   4.5845   14.329   6.2761   20.037   6.7128   32.225   7.5839   38.332   6.9622 -6.106941 10.29499 
1 1 1    5  -14    9 o   32.076   5.5410   13.936   4.4736   19.683   6.2625   7.9478   6.3929   38.063   6.5356   25.049   8.3446 13.01433 10.59935 
1 1 1    5  -14   10 o  107.227   4.4795  151.083   12.544   0.0000   0.0000  151.083   12.544  ?   ?   107.227   4.4795 0.000000 4.479502 
1 1 1    5  -14   11 o  160.727   3.3445  338.546   14.038  326.940   19.490  351.058   20.237  157.663   4.7337  163.372   4.7432 -5.709442 6.701178 
1 1 1    5  -14   12 o  101.284   3.1993  134.414   8.4624  136.904   12.179  132.089   11.767  102.036   4.5706  100.237   4.4950 1.799141 6.410602 
1 1 1    5  -14   13 o  127.247   3.2098  212.184   10.666  208.307   14.965  216.188   15.207  125.852   4.5533  128.213   4.5417 -2.360909 6.431149 
1 1 1    5  -14   14 o   44.930   4.2221   26.759   4.8960   27.956   6.9031   25.547   6.9450   45.613   5.9358   43.491   6.2981 2.121952 8.654474 
1 1 1    5  -14   15 o   51.760   4.0642   35.415   5.4495   39.360   7.7775   31.611   7.6380   54.310   5.5621   48.479   6.1730 5.831295 8.309201 
1 1 1    5  -14   16 o  109.232   3.3115  156.515   9.4466  161.261   13.597  152.087   13.134  110.619   4.7069  107.432   4.6812 3.187187 6.638400 
1 1 1    5  -14   17 f   94.532   3.3251  117.290   8.2087  118.091   11.547  116.472   11.672   94.617   4.6730   93.827   4.7793 0.7899933 6.684205 
1 1 1    5  -14   18 o   59.405   3.8063   46.608   5.8738   42.859   8.3210   50.331   8.2928   56.546   5.7132   61.445   5.2173 -4.899227 7.736973 
1 1 1    5  -14   19 f   90.797   3.3304  108.359   7.8969  121.705   11.816   97.587   10.616   95.909   4.7175   85.746   4.7595 10.16327 6.701370 
1 1 1    5  -14   20 o   67.072   3.5806   59.449   6.2491   57.615   8.8603   61.265   8.8151   65.589   5.2158   67.708   5.0211 -2.118378 7.239919 
1 1 1    5  -14   21 o   20.522   6.3881   5.7028   3.7895   5.6192   5.5163   5.7774   5.2147   21.540   7.7216   21.488   7.5265 0.5189323E-01 10.78292 
1 1 1    5  -14   22 o   27.641   5.8066   10.700   4.0582   8.5813   5.5662   13.105   5.9294   24.782   7.7467   30.185   7.5431 -5.403233 10.81252 
1 1 1    5  -14   23 o   17.048   6.1827   3.4083   3.5491  -1.0435   4.4606   11.090   5.8592   13.990   6.1888   27.644   7.7848 -13.65373 9.945065 
1 1 1    5  -14   24 o   18.162   6.1495   4.3390   3.4718   6.5928   4.7242   1.6924   5.1194   21.815   7.1689   17.026   7.0488 4.789404 10.05376 
1 1 1    5  -14   25 o   37.729   4.3157   19.456   4.1758   15.287   5.5392   24.944   6.3556   32.357   6.7726   42.001   5.9617 -9.643902 9.022747 
1 1 1    5  -14   26 o   35.645   4.3737   17.511   3.9859   23.271   5.6563   11.829   5.6178   40.605   5.4735   27.893   7.5346 12.71277 9.312805 
1 1 1    5  -14   27 o   23.453   5.8091   8.0776   3.5395   6.6821   4.6707   9.9601   5.4248   21.394   7.1329   25.429   7.5905 -4.035589 10.41603 
1 1 1    5  -14   28 o   23.776   5.8197   8.4127   3.5843   6.0061   4.7468   11.605   5.4672   20.375   7.1778   27.120   7.4777 -6.745731 10.36517 
1 1 1    5  -13    0 o   76.465   3.4552   76.551   6.8998   86.756   9.7430   66.283   9.7727   81.189   4.6142   70.827   5.3224 10.36155 7.044083 
1 1 1    5  -13    1 o  196.460   3.5084  505.325   18.000  514.703   25.404  495.869   25.509  198.022   4.9124  194.342   5.0262 3.680405 7.028063 
1 1 1    5  -13    2 o   48.312   4.3572   30.846   5.4382   41.071   7.5313   19.706   7.8608   55.679   5.2411   37.869   8.1871 17.80983 9.720975 
1 1 1    5  -13    3 f  209.081   3.5817  572.367   19.557  585.629   27.664  559.117   27.651  211.214   5.0152  206.352   5.1310 4.861984 7.174953 
1 1 1    5  -13    4 o   48.595   4.2056   31.182   5.2846   30.333   6.9306   32.361   8.1681   47.703   5.6746   49.140   6.5263 -1.436668 8.648314 
1 1 1    5  -13    5 o  167.942   3.3047  369.172   14.494  366.056   20.115  372.537   20.903  167.042   4.6109  168.490   4.7504 -1.447968 6.620224 
1 1 1    5  -13    6 o  131.630   3.1692  226.762   10.894  222.083   15.105  231.834   15.727  130.120   4.4452  132.935   4.5303 -2.814270 6.346871 
1 1 1    5  -13    7 o  216.951   3.6419  616.551   20.634  613.703   28.969  619.484   29.397  216.111   5.1329  217.113   5.1847 -1.001572 7.295771 
1 1 1    5  -13    8 o  195.082   3.4827  498.458   17.743  494.154   24.757  503.002   25.441  193.951   4.8879  195.658   4.9790 -1.706421 6.977250 
1 1 1    5  -13    9 o  108.741   3.1041  154.795   8.8150  168.842   12.932  142.605   12.047  113.428   4.3658  104.236   4.4256 9.192116 6.216637 
1 1 1    5  -13   10 o  130.193   4.5084  222.557   15.329  222.557   15.329   0.0000   0.0000  130.193   4.5084  ?   ?  0.000000 4.508391 
1 1 1    5  -13   11 o  103.178   3.1362  139.398   8.4506  135.695   11.822  143.267   12.084  101.654   4.4534  104.455   4.4298 -2.800972 6.281343 
1 1 1    5  -13   12 o  132.883   3.1742  231.276   11.015  234.483   15.851  228.281   15.319  133.587   4.5435  131.826   4.4499 1.761765 6.359599 
1 1 1    5  -13   13 o   39.787   4.4087   21.047   4.5038   21.650   6.3508   20.436   6.3881   40.006   6.2860   38.790   6.5385 1.215588 9.070006 
1 1 1    5  -13   14 o   44.949   4.0435   26.735   4.6957   25.376   6.5972   28.130   6.6851   43.437   5.9738   45.826   5.7098 -2.389191 8.263691 
1 1 1    5  -13   15 o  231.929   3.8342  705.942   23.223  724.141   33.788  689.647   31.972  234.266   5.5229  228.690   5.3533 5.575806 7.691559 
1 1 1    5  -13   16 o   95.965   3.2134  120.703   8.0532  130.672   11.869  112.199   10.962   99.661   4.5604   92.350   4.5455 7.310715 6.438844 
1 1 1    5  -13   17 o   34.720   5.1461   16.241   4.5249   20.288   6.4576   12.337   6.3423   38.558   6.6535   29.843   7.9823 8.714933 10.39159 
1 1 1    5  -13   18 o   55.980   3.7959   41.371   5.5165   39.447   7.6521   43.454   7.9599   54.334   5.4670   57.066   5.4056 -2.731716 7.688226 
1 1 1    5  -13   19 o   47.908   4.0157   30.418   4.9778   41.127   7.3817   21.486   6.7412   55.527   5.1491   39.597   6.7617 15.92923 8.498999 
1 1 1    5  -13   20 o   97.483   3.2712  124.867   8.3277  128.921   12.045  121.155   11.526   98.733   4.6715   95.729   4.6106 3.003998 6.563565 
1 1 1    5  -13   21 o   40.190   4.3942   21.631   4.5369   15.533   6.2548   28.401   6.5908   33.226   7.3983   45.792   5.6298 -12.56597 9.296782 
1 1 1    5  -13   22 o   23.293   6.3217   7.5931   3.9438   13.329   5.8265   2.7429   5.3577   30.604   7.3767   18.530   7.3776 12.07365 10.43287 
1 1 1    5  -13   23 o   63.519   3.4546   53.538   5.7090   57.366   8.2347   49.995   7.9218   65.255   4.8672   60.831   5.0318 4.424652 7.000600 
1 1 1    5  -13   24 o   24.482   5.7504   8.4764   3.6140   7.6748   4.9339   9.4045   5.3086   23.363   7.2919   25.576   7.4766 -2.213221 10.44367 
1 1 1    5  -13   25 o   15.151   5.9558   2.0554   3.4504   4.5061   4.8076  -0.5478   4.9549   19.379   7.1689   15.016   6.5869 4.363552 9.735469 
1 1 1    5  -13   26 o   48.076   3.7516   31.182   4.6729   27.089   6.4525   35.696   6.7765   43.838   5.7768   50.745   5.1864 -6.906986 7.763378 
1 1 1    5  -13   27 o   65.916   3.3564   58.319   5.7586   53.516   7.8151   64.026   8.5182   62.228   4.8472   68.112   4.8199 -5.884705 6.835751 
1 1 1    5  -13   28 o   26.337   5.1825   9.9871   3.4376   9.7415   4.4965   10.333   5.3326   25.353   6.6929   25.800   7.4795 -0.4466515 10.03682 
1 1 1    5  -13   29 f   26.172   5.4975   10.073   3.6379   12.379   5.1496   7.7750   5.1400   28.201   7.0197   22.458   7.4824 5.743599 10.25976 
1 1 1    5  -12    0 o   96.987   3.2761  123.034   8.2980  114.571   11.101  133.750   12.492   93.519   4.5454  101.030   4.7345 -7.510658 6.563288 
1 1 1    5  -12    1 o  100.133   4.7498  131.373   12.421   0.0000   0.0000  131.373   12.421  ?   ?   100.133   4.7498 0.000000 4.749812 
1 1 1    5  -12    2 o   66.197   3.6775   57.512   6.3324   53.539   8.5634   62.305   9.4067   63.695   5.1933   68.733   5.2810 -5.037357 7.406678 
1 1 1    5  -12    3 o   78.996   3.3530   81.622   6.9172   78.175   9.5250   85.468   10.062   77.099   4.7538   80.623   4.8006 -3.523682 6.756073 
1 1 1    5  -12    4 o  148.033   3.2059  286.595   12.394  289.461   17.443  283.672   17.613  148.659   4.4929  147.155   4.5832 1.503540 6.418101 
1 1 1    5  -12    5 o  188.915   3.4084  466.880   16.816  461.175   23.396  472.977   24.186  187.589   4.7756  189.959   4.8753 -2.370560 6.824622 
1 1 1    5  -12    6 o  222.901   3.6661  650.244   21.341  647.217   30.008  653.341   30.356  222.132   5.1730  223.173   5.2084 -1.041534 7.340756 
1 1 1    5  -12    7 o  118.931   3.0360  185.006   9.4296  179.176   13.130  191.216   13.551  116.944   4.2991  120.810   4.2952 -3.865623 6.077113 
1 1 1    5  -12    8 o  107.452   3.0110  151.034   8.4492  161.706   12.370  141.700   11.569  111.083   4.2640  103.984   4.2601 7.098129 6.027438 
1 1 1    5  -12    9 o  100.149   3.1035  131.241   8.1169  143.493   11.880  120.513   11.116  104.615   4.3482   95.864   4.4403 8.750450 6.214770 
1 1 1    5  -12   10 o   93.212   3.1105  113.711   7.5717  116.283   10.816  111.240   10.603   94.153   4.3990   92.088   4.4089 2.065239 6.228073 
1 1 1    5  -12   11 f  125.886   3.7102  207.650   12.198  217.345   23.656  204.139   14.236  128.010   7.1041  124.733   4.3703 3.276428 8.340759 
1 1 1    5  -12   12 o   40.266   4.1680   21.494   4.3195   23.504   6.1985   19.596   6.0227   41.846   5.8304   38.055   6.2792 3.791794 8.568699 
1 1 1    5  -12   14 o   57.410   5.1007   43.708   7.5677   43.708   7.5677   0.0000   0.0000   57.410   5.1007  ?   ?  0.000000 5.100740 
1 1 1    5  -12   15 o  171.641   4.7334  387.421   21.217  387.421   21.217   0.0000   0.0000  171.641   4.7334  ?   ?  0.000000 4.733372 
1 1 1    5  -12   16 o   57.498   3.4329   43.491   5.1312   50.575   7.7420   37.941   6.8524   61.810   4.8347   53.461   4.9648 8.349377 6.929893 
1 1 1    5  -12   17 o  162.783   3.3096  347.342   14.069  352.246   20.184  342.707   19.622  163.601   4.7243  161.389   4.6556 2.212296 6.632729 
1 1 1    5  -12   18 o   72.256   3.3731   68.475   6.3649   70.362   9.0563   66.634   8.9474   72.930   4.7815   70.947   4.8583 1.982094 6.816610 
1 1 1    5  -12   19 o   75.695   3.2971   75.180   6.5177   77.245   9.3410   73.220   9.0987   76.397   4.7048   74.371   4.7090 2.025650 6.656536 
1 1 1    5  -12   20 o   27.382   5.6075   10.296   3.8750   10.694   5.4872   9.9002   5.4729   27.753   7.4254   26.773   7.5183 0.9801579 10.56697 
1 1 1    5  -12   21 o   88.470   3.2436  102.845   7.4940  105.988   10.736   99.859   10.465   89.410   4.6136   86.774   4.6349 2.636368 6.539746 
1 1 1    5  -12   22 o   64.061   3.4825   54.238   5.8042   57.403   8.3340   51.256   8.0884   65.530   4.9055   61.859   5.0509 3.671310 7.041015 
1 1 1    5  -12   23 o   14.720   5.9460   1.4059   3.5336   7.6329   4.9068  -5.3025   5.0929   23.510   7.2610   12.621   5.9499 10.88950 9.387420 
1 1 1    5  -12   24 o   47.477   3.7451   30.091   4.6057   30.345   6.5785   29.846   6.4504   47.118   5.4465   46.750   5.3816 0.3683586 7.656815 
1 1 1    5  -12   25 o   26.121   5.3742   9.5778   3.5437   8.9906   4.6889   10.360   5.4115   24.998   6.9376   26.705   7.4679 -1.706614 10.19313 
1 1 1    5  -12   26 o   26.351   5.6740   9.8969   3.7892   8.2049   5.1128   11.959   5.6441   23.812   7.4213   28.386   7.5008 -4.573696 10.55170 
1 1 1    5  -12   27 o   61.163   3.4521   50.207   5.4915   50.437   7.6276   49.959   7.9124   60.507   4.8683   60.073   5.0915 0.4337692 7.044393 
1 1 1    5  -12   28 o   56.155   5.1092   44.066   7.4107   0.0000   0.0000   44.066   7.4107  ?   ?    56.155   5.1092 0.000000 5.109189 
1 1 1    5  -12   29 o   39.424   4.0596   21.447   4.1199   25.232   5.7700   17.510   5.8843   41.984   5.3869   33.951   6.8724 8.032223 8.732079 
1 1 1    5  -12   30 o   21.948   6.0697   7.2619   3.5959   13.138   5.1748   1.7754   5.0004   29.110   6.9103   16.300   6.8722 12.81017 9.745753 
1 1 1    5  -11    0 o  215.823   3.5750  609.052   20.150  610.194   28.234  607.866   28.766  215.884   5.0079  215.460   5.1122 0.4243011 7.156372 
1 1 1    5  -11    1 o  148.185   3.1601  287.026   12.229  289.787   17.106  284.141   17.491  148.824   4.4012  147.358   4.5451 1.466690 6.326778 
1 1 1    5  -11    2 o  134.223   3.1031  235.476   10.877  248.003   15.626  223.700   15.150  137.683   4.3458  130.757   4.4367 6.925232 6.210515 
1 1 1    5  -11    3 o  224.073   5.1775  657.419   30.297   0.0000   0.0000  657.419   30.297  ?   ?   224.073   5.1775 0.000000 5.177497 
1 1 1    5  -11    4 o  193.832   3.3921  491.187   17.170  481.453   23.835  501.689   24.757  191.787   4.7588  195.768   4.8424 -3.980682 6.789329 
1 1 1    5  -11    5 o  212.706   3.5331  591.608   19.626  611.684   28.421  573.309   27.134  216.128   5.0353  209.246   4.9654 6.881134 7.071788 
1 1 1    5  -11    6 o   83.015   3.1711   90.097   6.8748   93.909   9.6753   86.211   9.7701   84.592   4.3948   81.017   4.6370 3.574829 6.388747 
1 1 1    5  -11    7 o  289.232   4.2072  1094.92   31.779  1090.01   44.718  1099.93   45.169  288.245   5.9405  289.545   5.9736 -1.300385 8.424564 
1 1 1    5  -11    8 o  189.166   3.3626  468.037   16.612  467.518   23.488  468.556   23.497  188.901   4.7612  189.111   4.7577 -0.2101135 6.730874 
1 1 1    5  -11    9 o   79.233   3.1522   82.109   6.5225   77.934   9.0742   86.571   9.3818   76.992   4.5331   81.171   4.4426 -4.178940 6.347106 
1 1 1    5  -11   10 o  166.951   3.2241  364.669   14.057  364.014   19.886  365.323   19.873  166.636   4.5697  166.937   4.5584 -0.3009796 6.454538 
1 1 1    5  -11   11 o  174.114   4.7038  397.724   21.388  397.724   21.388   0.0000   0.0000  174.114   4.7038  ?   ?  0.000000 4.703804 
1 1 1    5  -11   12 o   58.776   3.3908   45.381   5.1825   40.100   7.1791   51.129   7.4892   55.022   5.0526   62.246   4.6405 -7.223770 6.860235 
1 1 1    5  -11   13 o  126.071   3.0465  208.025   10.030  209.304   14.280  206.781   14.092  126.307   4.3292  125.547   4.2980 0.7593613 6.100371 
1 1 1    5  -11   14 o   23.510   5.9171   7.5682   3.6302   12.451   5.2830   3.2002   4.9966   30.100   6.8720   18.864   7.2352 11.23599 9.978571 
1 1 1    5  -11   15 o   79.209   3.1049   82.156   6.4227   90.981   9.4648   74.624   8.7441   83.126   4.3753   75.247   4.4698 7.878922 6.254800 
1 1 1    5  -11   16 o   34.730   4.5362   16.114   4.0160   18.891   5.8719   13.674   5.5048   37.325   6.2447   31.535   6.8780 5.790115 9.289897 
1 1 1    5  -11   17 o  122.450   3.1070  196.404   9.9357  204.700   14.576  189.205   13.579  124.799   4.4724  120.007   4.3328 4.792519 6.227018 
1 1 1    5  -11   18 o  146.178   3.2172  280.026   12.282  288.551   17.798  272.277   16.969  148.108   4.6014  143.891   4.5158 4.217682 6.447156 
1 1 1    5  -11   19 o   29.458   5.3696   11.806   3.9786   8.6412   5.4076   15.541   5.8746   25.291   7.5851   33.592   6.9265 -8.300869 10.27182 
1 1 1    5  -11   20 o   76.282   3.2413   76.339   6.4570   80.745   9.4925   72.545   8.8088   78.119   4.6744   74.053   4.5774 4.066635 6.542386 
1 1 1    5  -11   21 o   92.494   3.1795  112.301   7.6802  131.959   11.662   97.246   10.206  100.007   4.4653   85.712   4.5760 14.29531 6.393674 
1 1 1    5  -11   22 f   59.697   3.4607   47.043   5.3721   45.616   7.6417   48.437   7.5537   58.422   5.0586   60.271   4.8399 -1.848881 7.000986 
1 1 1    5  -11   23 o   10.309   4.8053  -2.8722   3.1656   0.6001   4.3829  -6.6589   4.5771   15.317   6.4445   11.121   5.3513 4.195875 8.376627 
1 1 1    5  -11   24 o   32.045   4.6002   13.962   3.7393   17.058   5.4243   11.159   5.1618   35.001   6.1592   27.989   7.0620 7.012012 9.370632 
1 1 1    5  -11   25 o   67.672   3.2842   60.608   5.8041   64.905   8.4949   56.845   7.9488   69.394   4.7155   64.921   4.7207 4.473022 6.672387 
1 1 1    5  -11   26 o   19.614   5.8751   5.3837   3.2457   8.9668   4.3633   0.9448   4.8565   24.916   6.6005   16.051   6.7701 8.865225 9.455211 
1 1 1    5  -11   27 o   44.421   3.8836   26.684   4.4599   24.714   6.0488   29.032   6.6021   41.939   5.6679   45.497   5.6803 -3.557587 8.024404 
1 1 1    5  -11   28 o   60.201   3.4035   48.674   5.3290   46.080   7.1466   51.923   7.9976   57.799   4.7774   61.187   5.0502 -3.387444 6.951877 
1 1 1    5  -11   29 o   30.364   4.8384   13.044   3.7079   13.509   5.1301   12.534   5.3654   29.926   6.7277   28.551   7.1979 1.375189 9.852510 
1 1 1    5  -11   30 o   49.623   5.3999   35.313   6.8849   0.0000   0.0000   35.313   6.8849  ?   ?    49.623   5.3999 0.000000 5.399906 
1 1 1    5  -10    0 o  214.906   3.5436  603.640   19.888  605.662   27.815  601.524   28.446  215.167   4.9500  214.420   5.0800 0.7469482 7.092904 
1 1 1    5  -10    1 o  243.464   3.7619  774.808   23.919  769.281   33.524  780.537   34.137  242.469   5.2943  244.230   5.3521 -1.761826 7.528269 
1 1 1    5  -10    2 o  177.589   3.2656  412.135   15.145  394.325   20.590  433.130   22.355  173.645   4.5405  181.978   4.7039 -8.333481 6.537783 
1 1 1    5  -10    3 o   48.988   4.0395   31.587   5.1218   35.695   7.1687   27.304   7.3202   51.954   5.3606   45.218   6.3760 6.735981 8.330047 
1 1 1    5  -10    4 o  171.352   3.2185  383.698   14.403  391.547   20.590  376.178   20.154  173.026   4.5566  169.597   4.5504 3.429276 6.439604 
1 1 1    5  -10    5 o  276.746   4.0747  1001.40   29.449  1029.11   42.640  976.129   40.720  280.354   5.8239  273.056   5.7104 7.298004 8.156352 
1 1 1    5  -10    6 o  271.618   5.6976  966.045   40.415   0.0000   0.0000  966.045   40.415  ?   ?   271.618   5.6976 0.000000 5.697600 
1 1 1    5  -10    7 o  219.517   3.5667  629.984   20.447  638.877   29.270  621.508   28.576  220.923   5.0732  217.905   5.0216 3.018234 7.138206 
1 1 1    5  -10    8 o  227.937   3.6368  679.394   21.648  701.082   31.471  659.916   29.826  231.370   5.2085  224.490   5.0874 6.880157 7.280832 
1 1 1    5  -10    9 o  129.863   3.0219  220.465   10.248  228.518   14.779  213.004   14.224  132.137   4.2827  127.574   4.2694 4.563164 6.047274 
1 1 1    5  -10   10 o  120.901   3.0114  191.121   9.5081  205.084   13.959  179.037   12.986  125.156   4.2709  116.939   4.2523 8.216171 6.026864 
1 1 1    5  -10   11 o  298.370   4.3152  1166.16   33.624  1197.06   48.783  1138.19   46.410  301.790   6.1897  294.322   6.0380 7.467743 8.646950 
1 1 1    5  -10   12 o  154.892   3.1735  313.902   12.837  301.466   17.857  327.202   18.467  151.637   4.5093  157.982   4.4760 -6.344803 6.353582 
1 1 1    5  -10   13 o  165.133   3.2036  356.898   13.816  356.112   19.590  357.676   19.486  164.756   4.5531  165.123   4.5188 -0.3670959 6.414892 
1 1 1    5  -10   14 f   26.296   5.3592   9.4197   3.5554   5.6313   4.8091   13.987   5.2802   21.388   7.2376   31.991   6.5409 -10.60250 9.755296 
1 1 1    5  -10   15 o  106.938   2.9921  149.680   8.3561  143.648   11.632  156.111   12.011  104.634   4.2569  109.084   4.2164 -4.449287 5.991592 
1 1 1    5  -10   16 o   74.539   3.1224   72.754   6.0780   73.235   8.7607   72.308   8.4396   74.536   4.5220   74.082   4.3818 0.4540710 6.296710 
1 1 1    5  -10   17 o   54.149   3.3994   38.572   4.7828   40.832   6.8272   36.394   6.7022   55.528   4.7538   52.367   4.9599 3.161007 6.870142 
1 1 1    5  -10   18 o  118.831   3.0209  184.934   9.3749  186.260   13.337  183.639   13.181  119.078   4.2887  118.240   4.2686 0.8375397 6.050957 
1 1 1    5  -10   19 o   82.446   3.1079   89.061   6.6916   91.155   9.5804   87.067   9.3506   83.148   4.4279   81.258   4.4230 1.889969 6.258560 
1 1 1    5  -10   20 o   44.402   3.8799   26.095   4.4538   18.243   5.9735   35.924   6.6835   36.545   6.4970   51.958   4.9868 -15.41275 8.190241 
1 1 1    5  -10   21 o  116.455   3.1164  177.880   9.4778  177.338   13.551  178.399   13.261  116.004   4.4729  116.376   4.3634 -0.3720779 6.248721 
1 1 1    5  -10   22 o   32.901   4.6061   14.569   3.8492   21.101   5.6926   9.0675   5.2246   39.462   5.6880   25.657   7.3933 13.80488 9.328149 
1 1 1    5  -10   23 o  101.132   3.1526  134.500   8.3265  131.848   11.688  137.234   11.864   99.770   4.4860  101.795   4.4630 -2.024803 6.327929 
1 1 1    5  -10   24 o   47.494   3.8209   30.040   4.6991   30.832   6.6294   29.241   6.6617   47.660   5.4229   46.334   5.6205 1.325851 7.810085 
1 1 1    5  -10   25 o   27.156   5.0495   10.200   3.4492   10.066   4.8592   10.336   4.8969   26.562   6.9314   26.910   6.9270 -0.3478127 9.799434 
1 1 1    5  -10   26 o   49.245   3.6335   32.413   4.6398   26.957   6.2434   39.144   6.9343   44.207   5.5289   53.614   5.0107 -9.407028 7.461602 
1 1 1    5  -10   27 o   26.635   5.0359   9.9492   3.3745   9.5325   4.5895   10.440   4.9788   25.558   6.7688   26.664   7.0445 -1.106117 9.769423 
1 1 1    5  -10   28 o   76.841   3.2341   78.783   6.4900   82.607   9.2103   75.011   9.1464   77.756   4.5556   73.931   4.7627 3.824768 6.590651 
1 1 1    5  -10   29 o   19.267   6.0850   5.3174   3.4253   6.1821   4.6560   4.2973   5.0571   20.819   7.1211   18.963   7.2775 1.855995 10.18190 
1 1 1    5  -10   30 o   51.688   5.3658   38.131   7.1376   0.0000   0.0000   38.131   7.1376  ?   ?    51.688   5.3658 0.000000 5.365843 
1 1 1    5   -9    0 o  293.858   4.1932  1128.78   32.179  1107.99   44.440  1151.70   46.657  290.990   5.8480  296.654   6.0225 -5.664642 8.394569 
1 1 1    5   -9    1 o  245.730   5.3195  789.820   34.137   0.0000   0.0000  789.820   34.137  ?   ?   245.730   5.3195 0.000000 5.319547 
1 1 1    5   -9    2 o  104.274   2.9265  142.052   7.9693  133.576   11.013  151.371   11.547  101.089   4.1715  107.613   4.1087 -6.524826 5.855178 
1 1 1    5   -9    3 o  395.403   5.2549  2044.92   54.263  2064.13   77.518  2026.45   75.983  396.914   7.4784  393.289   7.3979 3.624786 10.51933 
1 1 1    5   -9    4 o  303.343   4.3074  1202.91   34.123  1179.01   47.296  1228.85   49.279  300.149   6.0339  306.413   6.1583 -6.264496 8.621597 
1 1 1    5   -9    5 o  193.285   3.3191  488.165   16.753  485.253   23.632  491.108   23.754  192.639   4.6975  193.797   4.6936 -1.158798 6.640461 
1 1 1    5   -9    6 o  264.123   3.9312  911.870   27.116  926.481   38.920  898.088   37.800  266.086   5.6008  261.985   5.5249 4.101501 7.867258 
1 1 1    5   -9    7 o   36.063   4.6644   17.292   4.2900   14.029   6.1044   20.476   6.0302   32.076   7.4328   39.083   6.1080 -7.006901 9.620536 
1 1 1    5   -9    8 o  121.198   2.9828  191.943   9.4410  196.472   13.403  187.482   13.301  122.577   4.1870  119.737   4.2536 2.840202 5.968565 
1 1 1    5   -9    9 o  141.577   3.0446  261.957   11.257  270.728   16.160  253.691   15.689  143.864   4.3013  139.263   4.3139 4.600876 6.091890 
1 1 1    5   -9   10 o  144.202   3.0749  271.814   11.580  277.823   16.525  266.016   16.231  145.709   4.3428  142.578   4.3591 3.130905 6.153203 
1 1 1    5   -9   11 o  214.385   3.5465  601.169   19.856  617.087   28.712  586.579   27.488  217.011   5.0663  211.592   4.9746 5.419159 7.100263 
1 1 1    5   -9   12 o  155.160   3.6645  315.046   14.849  376.047   28.937  293.242   17.300  169.112   6.5521  149.619   4.4276 19.49271 7.907843 
1 1 1    5   -9   13 o  100.430   2.9585  131.926   7.7594  134.841   11.107  129.146   10.845  101.447   4.1923   99.282   4.1827 2.164474 5.922027 
1 1 1    5   -9   14 o  138.083   3.0269  249.482   10.915  256.244   15.821  243.340   15.078  139.791   4.3338  136.238   4.2380 3.552750 6.061573 
1 1 1    5   -9   15 o  234.824   3.7395  722.493   22.933  712.565   32.090  732.854   32.784  232.811   5.2781  236.090   5.3173 -3.279236 7.492126 
1 1 1    5   -9   16 o   85.376   2.9797   95.404   6.6436   84.313   9.0033  108.661   9.8436   80.040   4.3233   91.014   4.1414 -10.97406 5.986844 
1 1 1    5   -9   17 o  126.716   3.0181  210.215   9.9874  205.628   13.983  214.993   14.270  125.160   4.2779  127.980   4.2697 -2.819534 6.044098 
1 1 1    5   -9   18 o  155.195   3.1704  315.474   12.850  312.436   18.165  318.518   18.179  154.202   4.5107  155.704   4.4708 -1.502136 6.350912 
1 1 1    5   -9   19 o  163.606   3.2430  350.724   13.856  350.301   19.616  351.146   19.574  163.221   4.6020  163.421   4.5866 -0.2005310 6.497301 
1 1 1    5   -9   20 o   83.391   3.0807   91.124   6.7092   93.321   9.7495   89.147   9.2469   84.115   4.4541   82.232   4.3210 1.883217 6.205673 
1 1 1    5   -9   21 o  164.329   3.2788  354.238   14.071  361.973   20.439  347.270   19.401  165.705   4.7231  162.352   4.5758 3.352829 6.576124 
1 1 1    5   -9   22 o   36.024   4.2055   17.322   3.8820   18.327   5.4240   16.268   5.5584   36.716   5.8533   34.415   6.4207 2.300560 8.688314 
1 1 1    5   -9   23 o   64.173   3.3096   54.284   5.5277   52.082   7.7514   56.563   7.8850   62.534   4.7827   65.214   4.6605 -2.680031 6.677946 
1 1 1    5   -9   24 o   52.709   3.5238   36.815   4.8226   28.971   6.5270   46.246   7.1569   46.213   5.5173   58.790   4.7008 -12.57742 7.248380 
1 1 1    5   -9   25 o   19.890   5.9107   5.4434   3.2949   1.4106   4.3885   10.654   4.9882   15.991   6.5634   27.364   6.9631 -11.37300 9.568857 
1 1 1    5   -9   26 o   48.770   3.5059   31.701   4.4355   31.708   6.2039   31.694   6.3439   48.281   4.9924   48.223   5.1155 0.5825043E-01 7.147934 
1 1 1    5   -9   27 o   60.375   3.3171   48.580   5.2101   49.759   7.5317   47.498   7.2148   60.441   4.8114   59.093   4.7144 1.348564 6.736126 
1 1 1    5   -9   28 o   58.255   3.4249   45.474   5.1875   40.419   7.1983   50.936   7.4824   54.037   5.1637   60.974   4.7362 -6.936203 7.006798 
1 1 1    5   -9   29 o   24.499   5.7395   8.7299   3.6078   10.783   5.0091   6.5165   5.2007   26.745   7.0659   21.499   7.5172 5.246178 10.31673 
1 1 1    5   -9   30 o   28.669   9.5831   13.856   8.4301   0.0000   0.0000   13.856   8.4301  ?   ?    28.669   9.5831 0.000000 9.583089 
1 1 1    5   -8    0 o  230.490   3.5599  694.170   21.428  708.628   30.777  680.567   29.853  232.797   5.0624  228.145   5.0105 4.652481 7.122696 
1 1 1    5   -8    1 o  139.161   4.1181  253.100   14.966   0.0000   0.0000  253.100   14.966  ?   ?   139.161   4.1181 0.000000 4.118121 
1 1 1    5   -8    2 o  162.018   4.3047  343.096   18.214   0.0000   0.0000  343.096   18.214  ?   ?   162.018   4.3047 0.000000 4.304664 
1 1 1    5   -8    3 o  171.752   3.0931  385.380   13.874  383.270   19.561  387.516   19.680  171.237   4.3743  172.183   4.3766 -0.9457245 6.187785 
1 1 1    5   -8    4 o  165.428   3.0616  357.521   13.227  359.480   18.777  355.590   18.634  165.838   4.3356  164.939   4.3261 0.8993835 6.124732 
1 1 1    5   -8    5 o  330.309   4.5521  1426.29   39.267  1439.33   56.024  1413.69   55.052  331.621   6.4690  328.660   6.4140 2.960724 9.109728 
1 1 1    5   -8    6 o  236.821   3.6424  732.891   22.527  719.211   31.322  747.550   32.422  234.513   5.1143  239.083   5.1928 -4.570068 7.288453 
1 1 1    5   -8    7 o  114.447   2.8799  171.117   8.6076  163.063   11.886  179.999   12.482  111.693   4.0748  117.350   4.0730 -5.657051 5.761361 
1 1 1    5   -8    8 o  184.421   3.2615  444.420   15.708  432.665   21.838  457.023   22.612  181.902   4.5970  186.950   4.6314 -5.048141 6.525499 
1 1 1    5   -8    9 o  131.130   2.9580  224.673   10.130  226.084   14.349  223.272   14.302  131.498   4.1784  130.677   4.1910 0.8208466 5.918039 
1 1 1    5   -8   10 o  275.862   4.0459  995.119   29.148  993.520   41.205  996.721   41.237  275.441   5.7284  275.885   5.7235 -0.4440308 8.097732 
1 1 1    5   -8   11 o   89.263   2.9696  104.143   6.9225  104.403   9.8625  103.890   9.7187   89.331   4.2276   89.113   4.1761 0.2179565 5.942425 
1 1 1    5   -8   13 o  227.029   3.6430  674.483   21.599  683.894   30.946  665.544   30.160  228.352   5.1892  225.280   5.1264 3.072525 7.294402 
1 1 1    5   -8   14 o  174.732   3.2588  399.506   14.870  387.826   20.679  412.014   21.399  171.980   4.6043  177.259   4.6226 -5.278915 6.524445 
1 1 1    5   -8   15 o  286.439   4.2025  1075.66   31.437  1106.97   45.739  1047.62   43.279  289.959   6.0403  282.142   5.8737 7.816681 8.425290 
1 1 1    5   -8   16 o  318.818   4.5395  1334.02   37.796  1361.97   54.774  1308.62   52.220  321.270   6.5285  315.004   6.3479 6.265503 9.105866 
1 1 1    5   -8   17 o   35.945   4.1283   17.169   3.8049   20.482   5.6052   14.339   5.1816   39.039   5.6633   32.414   6.3483 6.624554 8.507280 
1 1 1    5   -8   18 o   37.289   3.9111   18.435   3.7519   14.336   5.2044   22.871   5.4139   32.394   6.3789   41.385   5.1184 -8.990353 8.178540 
1 1 1    5   -8   19 o  158.401   3.1813  328.671   13.160  340.205   19.124  318.297   18.138  160.889   4.5515  155.642   4.4623 5.246811 6.374052 
1 1 1    5   -8   20 o   43.609   3.6756   25.122   4.1469   26.395   6.0066   23.963   5.7323   44.445   5.2782   42.314   5.3040 2.131355 7.482740 
1 1 1    5   -8   21 o   77.622   3.0603   78.971   6.2037   78.316   8.8522   79.602   8.6966   77.020   4.4195   77.674   4.3041 -0.6534348 6.169030 
1 1 1    5   -8   22 o   93.355   3.0472  114.287   7.4289  120.296   10.795  108.882   10.239   95.571   4.3254   90.926   4.3118 4.644310 6.107437 
1 1 1    5   -8   23 o   88.922   3.0818  103.805   7.1567  102.903   10.237  104.667   10.009   88.168   4.4605   89.065   4.3032 -0.8964996 6.197899 
1 1 1    5   -8   24 o   69.339   3.2513   63.279   5.8874   65.273   8.6051   61.525   8.0724   69.960   4.7378   67.962   4.5749 1.998611 6.586102 
1 1 1    5   -8   25 o   20.201   5.7363   5.6455   3.1676   8.8119   4.6424   2.8871   4.3329   25.005   6.8891   17.432   6.7242 7.572393 9.626765 
1 1 1    5   -8   26 o   64.232   3.2456   54.683   5.4267   57.935   7.9164   51.799   7.4534   65.617   4.6498   62.034   4.6342 3.582813 6.564832 
1 1 1    5   -8   27 o   25.676   5.1484   9.2401   3.3321   11.407   4.7841   7.1991   4.6435   28.119   6.6240   22.580   7.0784 5.539101 9.694402 
1 1 1    5   -8   28 o   76.711   3.1877   78.286   6.3861   78.241   9.1741   78.328   8.8949   75.773   4.6587   75.916   4.5068 -0.1431808 6.481852 
1 1 1    5   -8   29 o   10.942   4.8249  -0.5407   2.6901   1.7690   3.4609  -4.0658   4.2756   14.700   5.9032   11.578   5.4563 3.121342 8.038593 
1 1 1    5   -7    0 o  254.689   3.7536  847.617   24.966  843.051   35.140  852.272   35.478  253.910   5.2995  255.293   5.3213 -1.383255 7.510066 
1 1 1    5   -7    1 o  165.570   3.0075  358.122   13.004  359.994   18.474  356.283   18.308  165.963   4.2624  165.106   4.2461 0.8571472 6.016460 
1 1 1    5   -7    2 o  139.793   2.8503  255.278   10.406  267.273   15.129  244.509   14.335  143.009   4.0508  136.785   4.0129 6.224609 5.701968 
1 1 1    5   -7    3 o  149.983   2.9195  293.858   11.435  299.174   16.329  288.742   16.019  151.301   4.1326  148.640   4.1267 2.661102 5.840218 
1 1 1    5   -7    4 f  194.461   3.2425  494.036   16.467  502.557   23.580  485.926   23.005  196.078   4.6050  192.808   4.5688 3.270081 6.486861 
1 1 1    5   -7    5 o  159.811   4.2457  333.790   17.719  333.790   17.719   0.0000   0.0000  159.811   4.2457  ?   ?  0.000000 4.245684 
1 1 1    5   -7    6 o  601.362   7.5725  4736.20  118.924  4994.43  178.744  4531.09  159.299  616.486   11.102  587.428   10.384 29.05798 15.20162 
1 1 1    5   -7    7 o  379.757   5.0759  1885.76   50.340  1838.58   69.304  1938.45   73.243  374.728   7.0819  384.739   7.2896 -10.01129 10.16327 
1 1 1    5   -7    8 o  304.464   4.2955  1211.72   34.155  1209.18   48.249  1214.27   48.355  303.983   6.0778  304.621   6.0783 -0.6383972 8.595687 
1 1 1    5   -7    9 o  321.685   4.4969  1352.97   37.778  1412.19   55.842  1302.99   51.300  328.418   6.5109  315.502   6.2261 12.91586 9.008705 
1 1 1    5   -7   10 o  470.439   6.0946  2897.63   74.876  2990.75  109.813  2816.73  102.360  477.237   8.8110  463.246   8.4610 13.99155 12.21570 
1 1 1    5   -7   11 o  232.533   3.6546  706.875   22.193  720.718   31.923  693.926   30.874  234.656   5.2093  230.261   5.1343 4.395081 7.314214 
1 1 1    5   -7   12 o  127.908   2.9721  213.838   9.9279  229.794   14.674  200.367   13.482  132.526   4.2397  123.754   4.1717 8.772041 5.947954 
1 1 1    5   -7   13 o  141.087   4.2629  260.581   15.707   0.0000   0.0000  260.581   15.707  ?   ?   141.087   4.2629 0.000000 4.262933 
1 1 1    5   -7   14 o  113.906   2.9176  169.667   8.6789  181.694   12.848  159.574   11.770  117.782   4.1771  110.387   4.0829 7.394783 5.841047 
1 1 1    5   -7   15 o   39.116   3.8871   20.238   3.9181   24.188   5.6130   16.483   5.4718   42.618   5.1475   34.873   6.2371 7.744488 8.086932 
1 1 1    5   -7   16 o  129.454   2.9694  219.278   10.039  225.957   14.559  213.225   13.861  131.270   4.2470  127.529   4.1618 3.741096 5.946204 
1 1 1    5   -7   17 o   90.895   2.9148  108.118   6.9190  104.024   9.7705  112.237   9.7994   89.053   4.2012   92.516   4.0559 -3.462669 5.839585 
1 1 1    5   -7   18 o   89.920   2.9160  105.832   6.8476   99.437   9.4204  112.996   9.9709   87.055   4.1436   92.804   4.1141 -5.748894 5.839120 
1 1 1    5   -7   19 o   69.179   3.0481   62.665   5.5067   59.869   7.6833   65.619   7.8964   67.376   4.3906   70.563   4.3057 -3.187332 6.149493 
1 1 1    5   -7   20 o   33.915   4.0895   15.317   3.5490   12.742   4.8623   18.253   5.1920   30.493   6.3138   36.799   5.5775 -6.306320 8.424477 
1 1 1    5   -7   21 o  115.286   2.9969  174.133   9.0228  167.413   12.662  181.065   12.861  112.840   4.2967  117.369   4.1958 -4.529266 6.005575 
1 1 1    5   -7   22 o   50.426   3.4742   33.533   4.5473   39.660   6.7593   28.467   6.1460   54.638   4.7853   46.142   5.1905 8.496300 7.059815 
1 1 1    5   -7   23 o  162.527   3.2875  346.886   13.954  348.320   19.897  345.497   19.574  162.386   4.6918  161.749   4.6339 0.6365356 6.594344 
1 1 1    5   -7   24 o  146.682   3.2124  282.942   12.305  286.517   17.593  279.518   17.218  147.071   4.5806  145.283   4.5381 1.788162 6.447946 
1 1 1    5   -7   25 o   17.720   5.7669   4.1088   3.0599   3.5130   4.1373   4.8281   4.5462   17.932   6.6470   19.877   7.0221 -1.945545 9.669142 
1 1 1    5   -7   26 o   78.765   3.1384   81.906   6.4555   71.126   8.8737   94.025   9.4088   72.768   4.6945   83.882   4.3096 -11.11384 6.372724 
1 1 1    5   -7   27 o   66.529   3.1629   58.618   5.4953   57.576   7.6465   59.731   7.9029   65.322   4.5100   66.507   4.5781 -1.184448 6.426432 
1 1 1    5   -7   28 o   39.211   3.9525   20.823   3.9922   20.251   5.6032   21.413   5.6893   37.883   5.8522   39.020   5.7559 -1.136963 8.208460 
1 1 1    5   -7   31 o   63.735   5.0502   57.340   8.3370   0.0000   0.0000   57.340   8.3370  ?   ?    63.735   5.0502 0.000000 5.050216 
1 1 1    5   -6    0 o  164.539   2.9661  353.703   12.745  411.652   20.038  314.332   16.517  177.452   4.3240  155.074   4.0785 22.37849 5.944012 
1 1 1    5   -6    1 o  380.303   5.0383  1891.49   50.039  1872.18   69.966  1911.72   71.594  378.066   7.0863  382.022   7.1762 -3.955963 10.08532 
1 1 1    5   -6    2 o  326.079   4.4730  1390.05   38.090  1343.32   51.955  1444.37   56.009  320.372   6.2098  332.172   6.4566 -11.80051 8.958157 
1 1 1    5   -6    3 o  115.587   2.7016  174.528   8.1550  169.885   11.342  179.498   11.734  114.016   3.8091  117.197   3.8338 -3.180702 5.404415 
1 1 1    5   -6    4 f   70.828   2.7001   65.530   4.9944   63.512   6.9780   67.651   7.1514   69.608   3.8537   71.849   3.8251 -2.241013 5.429749 
1 1 1    5   -6    6 o  361.849   4.8647  1711.68   45.970  1690.11   64.187  1734.40   65.868  359.358   6.8395  364.026   6.9287 -4.667389 9.735788 
1 1 1    5   -6    7 o   69.626   3.9658   63.556   7.1811   0.0000   0.0000   63.556   7.1811  ?   ?    69.626   3.9658 0.000000 3.965791 
1 1 1    5   -6    8 o   33.930   3.8182   15.235   3.3245   14.606   4.7150   15.856   4.6882   32.951   5.6847   34.408   5.3947 -1.457619 7.837063 
1 1 1    5   -6    9 o  168.129   3.0798  369.302   13.522  373.901   19.385  364.943   18.872  169.125   4.3890  167.089   4.3250 2.035568 6.161855 
1 1 1    5   -6   10 o  270.213   3.9811  954.369   28.093  987.321   41.112  925.503   38.478  274.689   5.7310  265.969   5.5398 8.720184 7.970755 
1 1 1    5   -6   11 o  297.112   4.2469  1154.23   32.952  1192.62   48.165  1120.45   45.180  301.795   6.1112  292.547   5.9137 9.247681 8.504043 
1 1 1    5   -6   12 o   90.002   2.8900  105.855   6.7926  109.742   9.8713  102.359   9.3614   91.602   4.1264   88.470   4.0518 3.132217 5.783145 
1 1 1    5   -6   13 o  226.691   5.1386  673.169   30.421  673.169   30.421   0.0000   0.0000  226.691   5.1386  ?   ?  0.000000 5.138587 
1 1 1    5   -6   14 o  157.016   3.0946  322.397   12.689  344.312   18.892  304.381   17.129  162.137   4.4617  152.462   4.3020 9.675156 6.197862 
1 1 1    5   -6   15 o  123.325   2.9475  198.922   9.4930  218.379   14.195  183.179   12.769  129.104   4.2101  118.250   4.1347 10.85469 5.900945 
1 1 1    5   -6   16 o  147.465   4.3323  285.142   16.684   0.0000   0.0000  285.142   16.684  ?   ?   147.465   4.3323 0.000000 4.332286 
1 1 1    5   -6   17 o   42.764   3.4816   24.108   3.8545   29.063   5.5880   19.610   5.3238   46.830   4.6298   38.231   5.4897 8.599373 7.181370 
1 1 1    5   -6   18 o  170.060   3.2142  378.694   14.275  382.728   20.526  374.916   19.865  170.711   4.6042  168.981   4.5014 1.729813 6.439088 
1 1 1    5   -6   19 f   28.612   6.6559   11.255   4.8796   11.255   4.8796   0.0000   0.0000   28.612   6.6559  ?   ?  0.000000 6.655918 
1 1 1    5   -6   20 o  119.834   3.0010  188.044   9.3916  189.023   13.412  187.102   13.156  119.970   4.2807  119.368   4.2201 0.6017456 6.011131 
1 1 1    5   -6   21 o   52.931   3.3624   36.877   4.6238   46.758   7.0333   29.356   6.1361   59.449   4.5651   46.931   5.0880 12.51752 6.835811 
1 1 1    5   -6   22 o  145.041   3.1664  275.849   11.994  303.886   18.161  254.165   15.972  151.887   4.5786  138.952   4.4014 12.93427 6.351057 
1 1 1    5   -6   23 o   81.160   3.1168   86.431   6.6061   90.986   9.5591   82.268   9.1397   82.951   4.4287   78.859   4.4563 4.091980 6.282646 
1 1 1    5   -6   24 o  141.189   3.1763  261.990   11.711  277.628   17.301  248.762   15.911  144.839   4.5738  137.154   4.4423 7.684448 6.376044 
1 1 1    5   -6   25 o   50.503   3.6000   33.847   4.7169   36.256   6.6784   31.449   6.6631   51.907   4.9880   48.192   5.3865 3.715824 7.341284 
1 1 1    5   -6   26 o   70.840   3.1956   66.256   5.9118   66.666   8.4447   65.861   8.2789   70.500   4.6121   70.097   4.5470 0.4028778 6.476641 
1 1 1    5   -6   27 o   91.919   3.1261  111.789   7.5042  121.566   10.961  103.163   10.295   95.241   4.4069   87.574   4.5171 7.667038 6.310672 
1 1 1    5   -6   28 o   32.291   4.7572   14.408   3.8915   16.314   5.5116   12.513   5.4954   33.675   6.5027   29.130   7.2520 4.544914 9.740493 
1 1 1    5   -6   30 o   46.049   4.0012   28.996   4.7638   26.630   6.5837   31.596   6.9018   42.924   6.0403   47.013   5.7407 -4.089104 8.333083 
1 1 1    5   -6   31 f   21.826   6.2159   7.1479   3.7138   12.427   5.4955   2.7108   5.0385   28.146   7.3843   17.223   7.0467 10.92260 10.20706 
1 1 1    5   -5    7 o  160.556   2.9749  336.748   12.474  329.449   17.407  344.452   17.883  158.773   4.1981  162.348   4.2179 -3.574371 5.951074 
1 1 1    5   -5    8 f   55.446   2.9775   40.276   4.2956   39.342   5.9609   41.285   6.1956   54.705   4.2046   56.042   4.2653 -1.336845 5.989285 
1 1 1    5   -5    9 o  372.580   5.0005  1815.01   48.655  1821.40   69.203  1808.77   68.421  372.983   7.1046  371.696   7.0487 1.287170 10.00798 
1 1 1    5   -5   10 o  347.333   4.7359  1577.33   42.958  1554.37   59.843  1601.73   61.704  344.578   6.6502  349.774   6.7551 -5.195892 9.479214 
1 1 1    5   -5   11 o  359.688   4.8844  1692.05   45.881  1675.35   64.436  1709.21   65.345  357.624   6.8993  361.216   6.9271 -3.591095 9.776719 
1 1 1    5   -5   12 o  225.675   3.5758  665.711   21.074  656.379   29.536  675.390   30.079  223.970   5.0497  227.189   5.0697 -3.218536 7.155487 
1 1 1    5   -5   13 o  198.976   3.3666  517.600   17.494  514.357   24.707  520.861   24.774  198.229   4.7727  199.480   4.7555 -1.251099 6.737460 
1 1 1    5   -5   14 o  185.473   4.6265  450.525   22.409   0.0000   0.0000  450.525   22.409  ?   ?   185.473   4.6265 0.000000 4.626482 
1 1 1    5   -5   15 o   83.111   2.8964   90.329   6.2866   97.826   9.1441   83.609   8.6572   86.430   4.0512   79.789   4.1692 6.641739 5.813253 
1 1 1    5   -5   16 o  150.297   3.0672  295.551   12.039  298.560   17.202  292.662   16.854  150.905   4.3651  149.413   4.3194 1.491699 6.140926 
1 1 1    5   -5   17 o   65.513   2.9683   56.160   5.0784   59.969   7.3377   52.658   7.0356   67.501   4.1831   63.223   4.2865 4.278187 5.989406 
1 1 1    5   -5   18 o  122.720   2.9566  197.109   9.4757  208.137   13.841  187.380   13.000  125.957   4.2077  119.517   4.1650 6.439987 5.920483 
1 1 1    5   -5   19 o  119.402   2.9299  186.619   9.1359  191.878   13.203  181.788   12.654  120.919   4.1811  117.705   4.1167 3.213196 5.867638 
1 1 1    5   -5   20 o   67.613   3.0383   59.864   5.3648   68.173   7.9709   52.983   7.2536   71.930   4.2623   63.358   4.4114 8.571831 6.134130 
1 1 1    5   -5   21 o   52.863   4.7464   37.062   6.4826   37.062   6.4826   0.0000   0.0000   52.863   4.7464  ?   ?  0.000000 4.746384 
1 1 1    5   -5   22 o  128.430   3.0706  216.208   10.299  211.949   14.526  220.512   14.603  126.905   4.3830  129.458   4.3195 -2.552910 6.153750 
1 1 1    5   -5   23 o  145.969   3.1711  279.582   12.088  311.292   18.326  255.160   16.083  153.623   4.5680  139.127   4.4265 14.49588 6.360853 
1 1 1    5   -5   24 o   90.027   3.0394  106.435   7.1457  121.706   10.678   94.050   9.6163   96.006   4.2589   84.258   4.3853 11.74792 6.113076 
1 1 1    5   -5   25 o   52.057   3.4511   35.895   4.6651   37.181   6.4978   34.526   6.7018   52.651   4.7777   50.614   5.1417 2.037094 7.018790 
1 1 1    5   -5   26 o   72.093   3.2070   68.607   6.0380   67.073   8.4855   70.180   8.5934   70.732   4.6191   72.378   4.5698 -1.646034 6.497646 
1 1 1    5   -5   27 o   86.396   3.0945   98.702   6.9820   92.563   9.5958  105.609   10.178   83.008   4.4426   88.808   4.3885 -5.799789 6.244674 
1 1 1    5   -5   29 o   13.578   5.6259   0.9812   3.2649  -1.9026   3.8995   7.7429   5.9711   12.233   5.5661   23.282   8.0596 -11.04869 9.794793 
1 1 1    5   -5   30 f   24.876   6.0345   9.1243   3.8802   4.8548   5.3820   13.746   5.5994   19.741   7.5239   30.029   7.2274 -10.28753 10.43283 
1 1 1    5   -5   31 o   28.306   5.7258   11.782   4.0872   14.587   6.0287   9.3967   5.5600   30.399   7.6111   24.458   7.7557 5.941849 10.86647 
1 1 1    5   -4    0 f  190.218   3.0977  472.931   15.388  459.445   21.218  487.894   22.350  187.398   4.3356  193.104   4.4320 -5.706268 6.199969 
1 1 1    5   -4    1 o  287.129   5.7116  1080.08   42.828   0.0000   0.0000  1080.08   42.828  ?   ?   287.129   5.7116 0.000000 5.711644 
1 1 1    5   -4    2 o  129.029   2.6821  217.541   9.0378  211.613   12.584  223.856   12.988  127.214   3.7878  130.842   3.8011 -3.627846 5.366204 
1 1 1    5   -4    3 o  198.638   3.2100  515.696   16.652  508.697   23.339  522.952   23.765  197.194   4.5321  199.936   4.5515 -2.742279 6.423093 
1 1 1    5   -4    4 o  210.244   3.9029  577.875   21.429  568.046   36.646  582.982   26.417  208.202   6.7398  211.107   4.7916 -2.905518 8.269483 
1 1 1    5   -4    8 o  234.225   3.5852  716.798   21.930  709.222   30.736  724.655   31.301  232.914   5.0530  235.432   5.0909 -2.518250 7.172870 
1 1 1    5   -4    9 o   91.526   2.7243  109.426   6.5118  113.544   9.3615  105.565   9.0639   93.215   3.8456   89.881   3.8615 3.334862 5.449736 
1 1 1    5   -4   10 o  301.599   4.2574  1188.93   33.533  1202.16   47.998  1176.31   46.867  303.118   6.0634  299.849   5.9851 3.268524 8.519764 
1 1 1    5   -4   11 o  211.746   3.4355  585.889   18.998  577.630   26.662  594.407   27.076  210.171   4.8576  213.201   4.8630 -3.029999 6.873516 
1 1 1    5   -4   12 o  257.647   3.8581  867.762   25.960  851.655   36.046  885.117   37.418  255.107   5.4105  260.060   5.5094 -4.952850 7.721887 
1 1 1    5   -4   13 o  153.492   3.0459  307.915   12.209  305.622   17.240  310.221   17.293  152.849   4.3190  153.996   4.3001 -1.146942 6.094611 
1 1 1    5   -4   14 o  199.230   4.8035  519.836   24.992  519.836   24.992   0.0000   0.0000  199.230   4.8035  ?   ?  0.000000 4.803495 
1 1 1    5   -4   15 o  101.001   2.8547  133.384   7.5298  127.645   10.592  139.247   10.706   98.733   4.1080  103.132   3.9752 -4.398758 5.716399 
1 1 1    5   -4   16 o   33.145   3.9573   14.594   3.3577   19.218   4.8664   10.392   4.6386   37.939   5.0362   27.545   6.5451 10.39410 8.258443 
1 1 1    5   -4   17 o   41.725   3.3345   22.936   3.6031   15.486   4.7731   32.805   5.4937   33.879   5.5898   49.839   4.2619 -15.95982 7.029142 
1 1 1    5   -4   18 o   82.911   2.8396   89.949   6.1484   95.293   8.9823   85.237   8.4339   85.248   4.0347   80.627   4.0055 4.620850 5.685295 
1 1 1    5   -4   19 o   68.535   2.9784   61.486   5.3308   57.136   7.5051   65.916   7.5731   65.825   4.3911   70.762   4.1158 -4.937340 6.018457 
1 1 1    5   -4   20 o  160.629   3.1675  337.941   13.287  349.682   19.379  327.525   18.254  163.130   4.5488  157.904   4.4265 5.226471 6.347065 
1 1 1    5   -4   21 o   45.986   3.5176   27.889   4.1924   28.790   5.9507   27.002   5.9073   46.502   4.9774   44.992   5.1187 1.509766 7.139692 
1 1 1    5   -4   22 o  116.081   3.0440  176.610   9.2277  171.785   12.995  181.518   13.106  114.262   4.3549  117.471   4.2720 -3.209137 6.100474 
1 1 1    5   -4   23 o  137.484   3.1182  247.963   11.196  250.514   15.934  245.475   15.734  137.866   4.4256  136.476   4.4146 1.390366 6.250981 
1 1 1    5   -4   24 o  215.699   3.6812  612.511   20.736  627.859   29.957  598.393   28.733  217.454   5.2752  212.352   5.1811 5.101578 7.394033 
1 1 1    5   -4   25 o   96.769   3.0778  123.242   7.7781  125.393   11.100  121.167   10.902   97.222   4.3718   95.571   4.3682 1.650948 6.180137 
1 1 1    5   -4   26 f   12.056   5.1075   0.2029   2.7837  -0.1253   3.6349   0.6684   4.3290   13.360   5.7525   15.225   6.4052 -1.865208 8.609176 
1 1 1    5   -4   28 o   72.942   4.2139   71.759   7.9929   69.594   10.427   74.845   12.446   70.921   5.6776   72.849   6.6140 -1.927376 8.716693 
1 1 1    5   -4   29 o   74.653   3.2773   74.373   6.3894   78.810   9.1637   70.175   8.9134   75.905   4.6452   71.502   4.8013 4.403885 6.680580 
1 1 1    5   -4   30 o   29.955   5.0451   12.730   3.8065   12.610   5.4633   12.844   5.3064   28.718   7.2761   29.099   7.0558 -0.3806629 10.13533 
1 1 1    5   -4   31 o   61.736   3.6625   51.889   5.8784   56.636   8.6224   47.766   8.0353   63.157   5.2760   57.885   5.3769 5.271915 7.533071 
1 1 1    5   -3    0 o  198.398   3.1708  514.546   16.428  525.743   23.681  504.158   22.810  200.430   4.5242  196.280   4.4500 4.150497 6.345946 
1 1 1    5   -3    1 o  320.995   4.3723  1348.25   36.653  1340.35   51.515  1356.34   52.161  319.723   6.1697  321.615   6.2103 -1.892365 8.754032 
1 1 1    5   -3    2 o  194.591   3.1457  494.962   15.986  515.125   23.411  477.350   21.880  198.403   4.5184  191.002   4.3865 7.401001 6.297429 
1 1 1    5   -3    3 o  208.058   3.2875  565.866   17.863  583.551   25.893  549.808   24.674  211.162   4.6954  204.974   4.6094 6.187531 6.579795 
1 1 1    5   -3    4 o  345.958   4.6599  1565.95   42.101  1585.96   60.372  1547.01   58.742  347.803   6.6467  343.526   6.5478 4.276733 9.330169 
1 1 1    5   -3    5 o  349.045   4.6991  1593.54   42.834  1575.10   59.827  1612.94   61.356  346.732   6.6071  350.857   6.6962 -4.124390 9.407088 
1 1 1    5   -3    8 o  333.479   4.5659  1453.55   39.764  1484.92   57.554  1424.90   55.001  336.884   6.5419  330.021   6.3817 6.863007 9.139069 
1 1 1    5   -3    9 o   27.037   4.3290   9.7935   2.9535   13.880   4.3850   6.4002   3.9959   32.142   5.4166   21.971   6.5047 10.17035 8.464637 
1 1 1    5   -3   10 o  299.004   4.2331  1168.51   33.054  1184.99   47.472  1152.99   46.052  300.958   6.0400  296.876   5.9398 4.081787 8.471332 
1 1 1    5   -3   11 o  298.106   4.2291  1161.63   32.924  1165.46   46.721  1157.86   46.405  298.436   5.9946  297.463   5.9736 0.9729614 8.462804 
1 1 1    5   -3   13 o  285.432   4.1354  1065.52   30.826  1076.82   44.148  1054.76   43.061  286.707   5.8963  283.768   5.8106 2.938843 8.278248 
1 1 1    5   -3   14 o  264.482   3.9488  915.150   27.274  903.124   38.149  927.725   39.008  262.489   5.5651  266.031   5.6147 -3.541962 7.905450 
1 1 1    5   -3   15 o  171.606   3.1726  385.151   14.218  385.653   20.288  384.667   19.932  171.574   4.5278  171.364   4.4540 0.2103729 6.351270 
1 1 1    5   -3   16 o   73.255   2.8582   70.185   5.4680   69.788   7.8082   70.568   7.6598   72.868   4.1200   73.287   4.0175 -0.4185944 5.754571 
1 1 1    5   -3   17 o  158.569   4.3617  329.752   18.062   0.0000   0.0000  329.752   18.062  ?   ?   158.569   4.3617 0.000000 4.361710 
1 1 1    5   -3   18 o   77.756   2.8323   79.109   5.7514   78.133   8.2434   80.035   8.0283   77.079   4.1100   78.035   3.9524 -0.9554749 5.702054 
1 1 1    5   -3   19 o   90.158   2.8748  106.387   6.7688  108.392   9.7475  104.519   9.4067   90.894   4.1064   89.263   4.0353 1.631485 5.757263 
1 1 1    5   -3   20 o   98.546   2.9116  127.134   7.4932  147.430   11.311  111.259   10.003  105.989   4.0863   92.065   4.1606 13.92375 5.831707 
1 1 1    5   -3   21 o  105.435   2.9774  145.589   8.1981  150.067   11.770  141.371   11.425  106.884   4.2168  103.741   4.2171 3.143089 5.963701 
1 1 1    5   -3   22 o   70.955   3.0997   65.994   5.7437   68.456   8.1594   63.575   8.0867   72.002   4.3599   69.354   4.4889 2.647079 6.257659 
1 1 1    5   -3   23 o   97.484   3.0491  124.640   7.7625  119.699   10.756  130.010   11.214   95.321   4.3209   99.341   4.3226 -4.020142 6.111836 
1 1 1    5   -3   24 o  132.071   3.1521  229.132   10.872  243.453   15.820  216.317   14.965  135.728   4.4633  127.935   4.4792 7.793198 6.323329 
1 1 1    5   -3   25 o  119.460   3.1200  187.863   9.7335  195.443   14.085  180.934   13.466  121.342   4.4448  116.763   4.4162 4.578804 6.265735 
1 1 1    5   -3   28 o   12.437   5.1872   0.6128   2.8018   0.7221   3.5976   0.4444   4.4665   13.938   5.8502   15.039   6.4236 -1.100866 8.688335 
1 1 1    5   -3   29 o   66.596   3.4218   59.454   5.9310   58.019   8.2271   61.006   8.5582   64.920   4.8885   66.527   4.9617 -1.606918 6.965295 
1 1 1    5   -3   30 o   40.507   6.4700   24.074   6.6140   0.0000   0.0000   24.074   6.6140  ?   ?    40.507   6.4700 0.000000 6.469976 
1 1 1    5   -3   31 f   35.789   4.7894   18.103   4.3641   13.734   5.9326   23.256   6.4426   29.441   7.6474   39.496   6.4703 -10.05477 10.01734 
1 1 1    5   -2    0 o   84.491   2.4447   93.275   5.3942   87.720   7.4443   99.417   7.8272   81.910   3.4801   87.201   3.4371 -5.291481 4.891288 
1 1 1    5   -2    1 o  264.779   3.7851  916.861   26.173  932.765   37.672  902.021   36.390  266.852   5.4057  262.432   5.3098 4.420044 7.577286 
1 1 1    5   -2    2 o  199.474   3.1796  520.143   16.563  501.520   22.730  541.226   24.186  195.766   4.4460  203.357   4.5542 -7.590988 6.364557 
1 1 1    5   -2    3 o  120.594   2.6235  190.035   8.2624  198.113   11.960  182.658   11.428  123.085   3.7206  118.187   3.7026 4.897568 5.249043 
1 1 1    5   -2    4 o  144.312   3.9310  272.355   14.815   0.0000   0.0000  272.355   14.815  ?   ?   144.312   3.9310 0.000000 3.931020 
1 1 1    5   -2    5 o  264.123   3.8257  912.040   26.389  903.863   37.003  920.502   37.643  262.776   5.3921  265.178   5.4357 -2.402283 7.656460 
1 1 1    5   -2    8 o  183.351   3.1458  439.170   15.063  435.171   21.157  443.280   21.450  182.472   4.4399  184.164   4.4599 -1.691513 6.293146 
1 1 1    5   -2    9 o  378.839   5.0572  1876.31   50.033  1842.94   69.461  1912.28   72.129  375.234   7.0883  382.210   7.2263 -6.975983 10.12242 
1 1 1    5   -2   10 o  207.410   3.3764  562.058   18.289  588.402   26.854  539.270   24.976  212.148   4.8470  203.105   4.7087 9.043381 6.757664 
1 1 1    5   -2   11 o  147.384   2.9332  283.780   11.290  279.089   15.842  288.621   16.094  146.124   4.1514  148.598   4.1471 -2.474503 5.867929 
1 1 1    5   -2   12 o  107.611   2.7982  151.292   7.8637  145.658   10.945  157.305   11.306  105.559   3.9702  109.699   3.9465 -4.140137 5.597991 
1 1 1    5   -2   13 o  521.282   6.6724  3562.60   90.834  3560.28  128.413  3564.93  128.504  520.054   9.4551  520.393   9.4557 -0.3389893 13.37193 
1 1 1    5   -2   14 o  136.230   2.9345  242.586   10.440  241.579   14.809  243.581   14.721  135.874   4.1734  136.439   4.1313 -0.5646820 5.872406 
1 1 1    5   -2   15 o  185.251   4.6028  449.621   22.268   0.0000   0.0000  449.621   22.268  ?   ?   185.251   4.6028 0.000000 4.602818 
1 1 1    5   -2   16 f  248.103   3.7996  806.079   24.618  830.051   35.840  784.663   33.875  251.382   5.4593  244.452   5.3062 6.929581 7.613167 
1 1 1    5   -2   17 o  111.626   4.0255  163.305   11.735   0.0000   0.0000  163.305   11.735  ?   ?   111.626   4.0255 0.000000 4.025455 
1 1 1    5   -2   18 o  165.090   4.4376  357.681   19.132   0.0000   0.0000  357.681   19.132  ?   ?   165.090   4.4376 0.000000 4.437632 
1 1 1    5   -2   19 o   71.423   4.1852   67.166   7.7723   67.166   7.7723   0.0000   0.0000   71.423   4.1852  ?   ?  0.000000 4.185219 
1 1 1    5   -2   20 o   77.545   2.9865   78.733   6.0480   76.614   8.4809   80.925   8.6273   76.269   4.2752   78.399   4.2294 -2.130058 6.013743 
1 1 1    5   -2   21 o   79.093   2.9852   81.932   6.1661   82.802   8.6735   81.043   8.7676   79.285   4.2040   78.420   4.2975 0.8646164 6.011814 
1 1 1    5   -2   22 o   34.892   6.2732   16.621   5.5061   0.0000   0.0000   16.621   5.5061  ?   ?    34.892   6.2732 0.000000 6.273199 
1 1 1    5   -2   23 o   29.485   6.4303   12.011   4.8119   12.011   4.8119   0.0000   0.0000   29.485   6.4303  ?   ?  0.000000 6.430341 
1 1 1    5   -2   24 o  135.056   3.1549  239.642   11.128  243.966   15.879  235.470   15.599  135.848   4.4757  133.462   4.4754 2.386276 6.329418 
1 1 1    5   -2   27 o   11.576   4.8608   0.3612   2.4854  -0.3370   3.1577   1.4982   4.0294   12.211   5.3094   15.457   6.3104 -3.246481 8.246864 
1 1 1    5   -2   28 o   42.058   3.8935   23.888   4.2279   23.758   5.6555   24.053   6.3656   41.345   5.3642   41.259   6.0909 0.8613968E-01 8.116273 
1 1 1    5   -2   29 o   81.820   3.3276   89.443   7.1102   95.197   10.153   83.904   9.9605   83.377   4.6818   78.081   4.9097 5.296120 6.784122 
1 1 1    5   -2   30 o   31.515   5.1322   14.127   4.0785   8.2414   5.5737   20.911   5.9838   23.369   7.7919   37.783   6.2853 -14.41345 10.01094 
1 1 1    5   -2   31 o   37.785   4.5791   20.040   4.4262   18.461   6.2476   21.631   6.2717   34.610   7.1489   37.979   6.5606 -3.368935 9.703053 
1 1 1    5   -1    0 o  231.568   3.4477  701.053   20.850  712.842   29.951  689.969   29.041  233.361   4.9147  229.595   4.8435 3.766327 6.900258 
1 1 1    5   -1    1 o  160.205   2.8432  335.415   11.896  323.627   16.443  348.359   17.230  157.300   4.0027  163.197   4.0428 -5.897125 5.689152 
1 1 1    5   -1    2 o   98.835   2.4905  127.636   6.4284  131.496   9.2245  123.992   8.9633  100.285   3.5222   97.381   3.5245 2.903633 4.982748 
1 1 1    5   -1    3 o   44.666   2.7450   26.171   3.1865   31.134   4.6690   21.843   4.3596   48.653   3.7024   40.651   4.1654 8.002640 5.573062 
1 1 1    5   -1    4 o  320.469   4.3940  1343.67   36.774  1315.59   50.871  1374.40   53.222  316.804   6.1487  323.777   6.2943 -6.972626 8.799162 
1 1 1    5   -1    5 o  307.263   4.2561  1234.74   34.152  1278.18   50.028  1196.83   46.735  312.354   6.1330  302.285   5.9201 10.06924 8.524212 
1 1 1    5   -1    8 o  180.373   3.1046  425.016   14.624  429.986   20.865  420.217   20.503  181.383   4.4048  179.312   4.3784 2.071243 6.210644 
1 1 1    5   -1    9 o  309.823   4.3223  1254.52   34.972  1234.99   48.699  1275.31   50.254  307.270   6.0688  312.237   6.1630 -4.966797 8.649447 
1 1 1    5   -1   10 o  525.529   6.6946  3614.64   91.879  3546.59  127.129  3689.06  132.939  519.982   9.3619  530.262   9.5999 -10.27960 13.40907 
1 1 1    5   -1   11 o  383.642   5.1196  1924.79   51.292  1920.58   72.458  1929.01   72.619  382.929   7.2456  383.769   7.2458 -0.8401489 10.24698 
1 1 1    5   -1   13 o   26.570   4.5940   9.5006   3.0724   8.2244   4.2927   10.841   4.3993   24.621   6.5586   28.221   6.1435 -3.600624 8.986514 
1 1 1    5   -1   14 o  196.457   4.7430  505.370   24.334  505.370   24.334   0.0000   0.0000  196.457   4.7430  ?   ?  0.000000 4.743017 
1 1 1    5   -1   15 o  116.251   4.0274  176.929   12.227  176.929   12.227   0.0000   0.0000  116.251   4.0274  ?   ?  0.000000 4.027431 
1 1 1    5   -1   16 o  108.791   2.8495  154.798   8.0958  160.469   11.710  149.606   11.205  110.673   4.0514  106.865   4.0151 3.808517 5.703937 
1 1 1    5   -1   17 o   50.203   3.2232   33.123   4.2034   26.372   5.7358   40.955   6.1778   44.534   5.0194   55.725   4.2778 -11.19081 6.594956 
1 1 1    5   -1   18 o  106.949   2.8404  149.669   7.9332  152.860   11.376  146.648   11.069  107.968   4.0346  105.754   4.0078 2.213936 5.686870 
1 1 1    5   -1   19 o  132.658   2.9901  230.373   10.359  245.750   15.242  217.174   14.121  136.835   4.2654  128.643   4.2034 8.191971 5.988508 
1 1 1    5   -1   20 o   87.366   2.9344   99.930   6.6951  102.094   9.5221   97.815   9.4154   88.192   4.1344   86.319   4.1767 1.872650 5.876904 
1 1 1    5   -1   21 f   98.203   2.9505  126.307   7.5669  131.978   10.848  120.933   10.560  100.237   4.1442   95.941   4.2145 4.295662 5.910764 
1 1 1    5   -1   22 o  108.565   3.0111  154.478   8.5371  149.394   11.668  160.336   12.524  106.577   4.1921  110.382   4.3446 -3.804619 6.037316 
1 1 1    5   -1   23 o   62.593   3.2614   51.567   5.3128   56.118   7.4671   46.902   7.5605   65.095   4.4187   59.379   4.9199 5.716068 6.612863 
1 1 1    5   -1   25 o   72.246   4.3127   69.514   8.0999   76.121   11.182   62.222   11.748   75.057   5.7486   67.376   6.7686 7.681091 8.880296 
1 1 1    5   -1   26 o   92.897   3.1363  113.914   7.6086  113.280   10.554  114.601   10.979   92.164   4.3849   92.631   4.5385 -0.4669266 6.310761 
1 1 1    5   -1   27 o   25.968   4.7888   9.3521   3.1279   13.689   4.2356   4.1495   4.6391   31.357   5.3652   18.948   7.0356 12.40868 8.847864 
1 1 1    5   -1   28 o   27.856   5.0862   10.888   3.5638   13.414   4.9412   8.1503   5.1448   30.459   6.4146   23.715   7.4534 6.743864 9.833583 
1 1 1    5   -1   29 o   21.937   5.9751   6.9936   3.5157   3.6092   4.6171   11.664   5.4236   18.023   6.9443   27.804   7.3557 -9.781111 10.11582 
1 1 1    5   -1   30 o   19.846   6.2200   5.7368   3.5858   4.8676   5.2172   6.5150   4.9367   19.546   7.4177   21.198   7.3289 -1.652857 10.42756 
1 1 1    5   -1   31 o   29.557   5.4400   12.723   4.0444   11.347   5.6972   14.120   5.7422   26.658   7.7317   29.975   7.3838 -3.316813 10.69113 
1 1 1    5    0    0 o  109.968   2.4816  158.004   7.1269  161.041   10.199  155.105   9.9633  110.985   3.5187  108.921   3.5027 2.064232 4.964883 
1 1 1    5    0    1 o  214.587   3.2981  601.941   18.482  599.289   26.055  604.626   26.221  213.994   4.6623  214.944   4.6712 -0.9499207 6.599816 
1 1 1    5    0    2 o  421.863   5.4731  2331.24   60.298  2302.62   83.996  2361.67   86.613  418.621   7.6832  423.906   7.8238 -5.284698 10.96557 
1 1 1    5    0    3 o  224.808   3.4194  660.741   20.075  711.241   30.280  621.138   26.815  233.078   4.9746  217.844   4.7134 15.23399 6.852955 
1 1 1    5    0    4 o  202.962   3.2383  538.461   17.165  531.227   24.020  546.010   24.537  201.490   4.5648  204.271   4.5997 -2.780945 6.480298 
1 1 1    5    0    5 o  274.618   3.9226  986.033   28.132  1002.92   40.497  970.280   39.109  276.771   5.6029  272.243   5.5008 4.528351 7.851776 
1 1 1    5    0    8 o  358.592   4.8212  1680.89   45.149  1686.36   64.109  1675.50   63.596  358.979   6.8384  357.824   6.8055 1.154388 9.647771 
1 1 1    5    0    9 o  241.306   3.6495  760.814   22.998  773.415   33.029  748.955   32.042  243.216   5.2001  239.344   5.1262 3.872604 7.301982 
1 1 1    5    0   10 o   63.900   2.8469   53.339   4.7507   60.446   6.9164   46.991   6.5368   67.898   3.9172   59.814   4.2116 8.083675 5.751713 
1 1 1    5    0   11 o   21.296   5.5580   6.1512   3.1239   5.4756   4.3307   6.8839   4.5105   20.915   6.8634   22.881   6.9422 -1.965931 9.762154 
1 1 1    5    0   12 o   99.115   2.7686  128.348   7.1662  137.531   10.421  120.111   9.8701  102.572   3.8905   95.855   3.9429 6.717140 5.539156 
1 1 1    5    0   13 o  153.917   3.0259  309.617   12.163  320.907   17.551  299.184   16.871  156.628   4.2908  151.235   4.2718 5.393051 6.054624 
1 1 1    5    0   14 o  277.532   4.0723  1007.92   29.515  1069.19   44.240  958.773   39.623  285.498   5.9335  270.419   5.6107 15.07874 8.166224 
1 1 1    5    0   15 f  155.114   3.0565  314.669   12.382  323.319   17.855  306.656   17.185  157.104   4.3518  153.008   4.3007 4.096161 6.118325 
1 1 1    5    0   16 o   85.286   4.0024   95.294   8.9144   0.0000   0.0000   95.294   8.9144  ?   ?    85.286   4.0024 0.000000 4.002430 
1 1 1    5    0   17 o  172.157   4.5118  388.855   20.285   0.0000   0.0000  388.855   20.285  ?   ?   172.157   4.5118 0.000000 4.511824 
1 1 1    5    0   18 o  100.565   2.8750  132.347   7.5505  130.163   10.539  134.651   10.823   99.625   4.0506  101.323   4.0903 -1.698715 5.756533 
1 1 1    5    0   19 o  153.806   3.1194  309.764   12.530  321.069   18.074  299.304   17.385  156.366   4.4260  150.976   4.4094 5.389755 6.247552 
1 1 1    5    0   20 o  101.488   2.9730  134.864   7.8795  123.925   10.610  148.317   11.766   97.154   4.1818  106.278   4.2393 -9.124199 5.954736 
1 1 1    5    0   21 o  214.362   3.6152  602.824   20.238  623.743   29.314  583.772   27.975  217.524   5.1603  210.466   5.0898 7.058075 7.248112 
1 1 1    5    0   22 o   49.304   3.4754   32.061   4.4462   32.574   5.9433   31.408   6.7003   49.507   4.6515   48.460   5.3855 1.047001 7.116154 
1 1 1    5    0   24 o  167.969   3.4048  371.352   14.935  373.569   20.893  369.036   21.358  167.830   4.7670  166.733   4.9050 1.096863 6.839813 
1 1 1    5    0   25 o   45.382   3.7852   27.433   4.4452   30.229   6.1530   24.380   6.4291   47.305   5.0591   42.126   6.0146 5.178268 7.859399 
1 1 1    5    0   26 o   61.263   3.3413   49.785   5.3256   46.114   7.0158   54.777   8.1807   58.533   4.6274   63.688   4.9576 -5.155151 6.781695 
1 1 1    5    0   27 o   42.213   3.8090   23.956   4.1538   23.181   5.4066   25.072   6.4890   41.036   5.1591   42.315   6.0438 -1.279072 7.946279 
1 1 1    5    0   28 o   28.520   5.1810   11.449   3.7167   14.627   4.9613   7.3838   5.6109   31.899   6.1788   22.891   7.8173 9.007971 9.964330 
1 1 1    5    0   29 f   52.033   3.7003   36.606   4.9954   28.304   6.6553   47.319   7.5598   44.576   5.8590   58.396   5.0055 -13.81986 7.706025 
1 1 1    5    0   30 f   13.639   5.7043   0.9864   3.4018  -4.8316   4.7876   6.9186   4.8344   11.940   5.6704   21.595   7.2569 -9.654414 9.209538 
1 1 1    5    0   31 o   23.074   6.3166   8.0861   3.9176   5.0430   5.4894   11.245   5.5926   19.648   7.5715   26.527   7.6509 -6.878290 10.76400 
1 1 1    5    1    0 o  145.960   2.7002  278.393   10.293  278.027   14.606  278.754   14.506  145.809   3.8357  146.002   3.8046 -0.1922913 5.402545 
1 1 1    5    1    1 f   74.601   3.4310   72.759   6.6843   0.0000   0.0000   72.759   6.6843  ?   ?    74.601   3.4310 0.000000 3.430974 
1 1 1    5    1    2 o  168.105   2.9136  369.339   12.791  362.810   17.906  376.141   18.278  166.536   4.1171  169.567   4.1276 -3.031113 5.829904 
1 1 1    5    1    3 o  260.660   3.7597  888.498   25.593  888.976   36.207  888.021   36.181  260.538   5.3214  260.398   5.3205 0.1397705 7.524933 
1 1 1    5    1    4 o  420.623   5.4787  2316.77   60.181  2325.63   85.320  2307.99   84.900  420.827   7.7635  419.231   7.7546 1.596130 10.97294 
1 1 1    5    1    7 o  442.036   5.7299  2555.56   66.145  2485.61   90.575  2635.51   96.825  435.613   7.9618  448.501   8.2666 -12.88788 11.47727 
1 1 1    5    1    8 o  563.377   7.1106  4154.18  104.617  4199.51  149.795  4111.01  146.173  565.755   10.138  559.799   9.9987 5.956055 14.23946 
1 1 1    5    1    9 o  394.128   7.3866  2033.77   76.028  2033.77   76.028   0.0000   0.0000  394.128   7.3866  ?   ?  0.000000 7.386561 
1 1 1    5    1   10 o  116.941   2.7642  178.641   8.4417  165.077   11.512  194.417   12.415  112.391   3.9223  121.971   3.8977 -9.580376 5.529653 
1 1 1    5    1   11 o  314.796   4.3981  1295.55   36.157  1307.12   51.620  1284.40   50.660  316.002   6.2551  313.251   6.1926 2.750824 8.802023 
1 1 1    5    1   12 o  222.299   3.5282  645.898   20.482  661.632   29.602  631.446   28.371  224.877   5.0406  219.695   4.9449 5.181488 7.061076 
1 1 1    5    1   13 o   85.159   2.8015   94.774   6.2304   91.554   8.7108   98.147   8.9150   83.664   3.9868   86.626   3.9408 -2.961609 5.605725 
1 1 1    5    1   14 o  378.970   5.0975  1882.15   50.449  1876.25   71.111  1888.13   71.583  377.690   7.2096  378.875   7.2347 -1.184662 10.21362 
1 1 1    5    1   15 o  229.089   3.6192  686.915   21.653  700.731   31.235  674.132   30.044  231.097   5.1754  226.689   5.0750 4.407593 7.248472 
1 1 1    5    1   16 o  148.698   3.5558  289.515   13.808  272.553   16.096  336.786   26.871  144.188   4.2746  159.879   6.4358 -15.69049 7.726068 
1 1 1    5    1   17 o  142.898   3.0357  267.230   11.329  262.495   15.854  272.172   16.194  141.469   4.2912  144.051   4.3048 -2.581909 6.078314 
1 1 1    5    1   18 o  134.113   2.9940  235.429   10.486  235.057   14.788  235.806   14.871  133.844   4.2308  134.055   4.2478 -0.2104187 5.995273 
1 1 1    5    1   19 o  125.762   3.0012  207.071   9.8568  217.109   14.292  197.964   13.612  128.602   4.2555  122.803   4.2445 5.799294 6.010402 
1 1 1    5    1   20 o  116.932   3.0038  179.059   9.1727  176.131   12.790  182.160   13.162  115.807   4.2290  117.765   4.2798 -1.957115 6.016725 
1 1 1    5    1   21 o  182.317   3.3682  435.885   16.037  430.667   22.338  441.434   23.037  180.848   4.7296  183.066   4.8187 -2.217621 6.751974 
1 1 1    5    1   23 o  109.911   3.0977  158.580   8.8914  152.634   12.128  165.490   13.074  107.562   4.3176  111.959   4.4714 -4.396866 6.215716 
1 1 1    5    1   24 o  103.921   3.0769  142.027   8.3504  150.723   11.942  133.708   11.680  106.699   4.2858  100.441   4.4530 6.257843 6.180415 
1 1 1    5    1   25 o   34.511   4.3290   16.073   3.8156   20.737   5.2024   10.644   5.6132   39.004   5.2400   27.341   7.5917 11.66298 9.224486 
1 1 1    5    1   26 o   73.458   3.2001   71.358   6.1391   76.145   8.4669   66.051   8.9143   75.379   4.3191   69.923   4.9129 5.455704 6.541479 
1 1 1    5    1   27 o   54.017   3.5169   39.012   4.9341   37.819   6.5763   40.547   7.4632   52.639   4.8380   54.271   5.3347 -1.632427 7.201808 
1 1 1    5    1   28 o   13.414   5.4612   1.2006   3.0076   3.9752   3.9345  -2.6997   4.6649   17.891   6.5064   13.052   5.9945 4.839213 8.846923 
1 1 1    5    1   29 o   45.149   4.0028   27.826   4.6707   34.990   6.9707   21.990   6.2919   49.794   5.4494   38.792   6.4364 11.00236 8.433460 
1 1 1    5    1   30 f   32.815   5.2046   15.451   4.3114   18.707   6.2971   12.578   5.9152   34.892   7.1510   28.103   7.7896 6.788647 10.57423 
1 1 1    5    2    0 o  180.435   2.9774  425.516   14.030  431.816   20.058  419.482   19.631  181.679   4.2275  179.068   4.1979 2.610962 5.957715 
1 1 1    5    2    1 o   59.770   3.4973   46.868   5.4352   0.0000   0.0000   46.868   5.4352  ?   ?    59.770   3.4973 0.000000 3.497331 
1 1 1    5    2    2 o   83.628   2.4632   91.379   5.3794  100.651   7.9283   83.468   7.3230   87.741   3.4601   79.900   3.5095 7.841408 4.928370 
1 1 1    5    2    3 o  172.666   2.9665  389.631   13.377  383.700   18.748  395.781   19.092  171.273   4.1915  173.948   4.2027 -2.674606 5.935635 
1 1 1    5    2    6 o  560.799   7.0747  4117.68  103.613  4162.50  148.395  4075.04  144.734  563.057   10.092  557.154   9.9472 5.903320 14.17015 
1 1 1    5    2    7 o  346.118   4.6908  1565.90   42.400  1575.84   60.400  1556.24   59.534  347.033   6.6646  344.873   6.6101 2.159515 9.386687 
1 1 1    5    2    8 o  227.658   3.5250  677.150   20.957  687.637   30.058  667.229   29.235  229.345   5.0186  225.919   4.9552 3.425507 7.052645 
1 1 1    5    2    9 f  482.828   6.1992  3050.02   78.167  3167.88  115.482  2950.37  106.190  491.533   8.9964  474.450   8.5703 17.08347 12.42521 
1 1 1    5    2   10 o  324.753   6.3533  1380.31   53.882   0.0000   0.0000  1380.31   53.882  ?   ?   324.753   6.3533 0.000000 6.353304 
1 1 1    5    2   11 o  322.271   4.4766  1358.00   37.676  1376.86   54.002  1340.12   52.589  324.272   6.3769  319.928   6.2943 4.344147 8.960113 
1 1 1    5    2   12 o  190.292   4.6170  473.716   22.944   0.0000   0.0000  473.716   22.944  ?   ?   190.292   4.6170 0.000000 4.617046 
1 1 1    5    2   13 o  176.539   3.1755  407.439   14.640  402.859   20.577  412.134   20.834  175.439   4.4912  177.446   4.4959 -2.007538 6.354878 
1 1 1    5    2   14 o  305.449   4.3333  1221.81   34.566  1242.77   49.671  1202.12   48.133  307.596   6.1834  302.550   6.0919 5.046387 8.680142 
1 1 1    5    2   15 o   88.370   2.8415  102.132   6.5576  104.203   9.2588  100.047   9.2889   89.194   3.9749   87.391   4.0701 1.803276 5.689078 
1 1 1    5    2   16 o  180.305   4.6036  426.552   21.677  426.552   21.677   0.0000   0.0000  180.305   4.6036  ?   ?  0.000000 4.603622 
1 1 1    5    2   17 o  190.099   3.3630  473.234   16.696  471.710   23.495  474.788   23.730  189.523   4.7469  190.133   4.7791 -0.6099243 6.735959 
1 1 1    5    2   18 o   52.051   3.3503   35.635   4.5299   38.844   6.4267   32.466   6.3861   54.191   4.5841   49.439   5.0156 4.751831 6.794867 
1 1 1    5    2   19 o   66.096   3.0847   57.211   5.3246   61.284   7.5307   53.139   7.5294   68.190   4.2500   63.429   4.5762 4.761024 6.245314 
1 1 1    5    2   20 o  206.779   5.0554  563.135   27.299   0.0000   0.0000  563.135   27.299  ?   ?   206.779   5.0554 0.000000 5.055387 
1 1 1    5    2   22 o   64.861   3.1478   55.194   5.3319   57.177   7.3408   52.979   7.7574   65.745   4.2991   63.187   4.7355 2.558712 6.395936 
1 1 1    5    2   23 o   62.614   3.2727   51.664   5.3328   52.658   7.3039   50.529   7.8043   62.969   4.4706   61.574   4.8938 1.395515 6.628367 
1 1 1    5    2   24 o   29.304   4.5242   11.658   3.3508   14.075   4.5891   8.8988   4.9040   31.950   5.7096   25.210   7.1299 6.739492 9.134301 
1 1 1    5    2   25 o   80.823   3.1609   86.212   6.6717   78.675   8.9067   95.848   10.071   76.683   4.4669   84.615   4.5743 -7.931877 6.393571 
1 1 1    5    2   26 o   65.611   3.3413   57.195   5.7062   54.609   7.7406   60.274   8.4449   63.576   4.6954   66.720   4.8805 -3.143856 6.772442 
1 1 1    5    2   27 o   33.950   4.4383   15.795   3.8408   18.223   5.2030   12.887   5.6936   35.983   5.7289   29.507   7.4015 6.476093 9.359640 
1 1 1    5    2   28 o   55.967   3.5617   42.155   5.1787   40.657   7.1020   43.857   7.5676   54.138   5.0827   56.156   5.2200 -2.017323 7.285755 
1 1 1    5    2   29 o   45.780   4.0549   28.722   4.7977   31.835   6.9968   25.960   6.5912   47.101   5.8115   42.257   6.1534 4.844341 8.463861 
1 1 1    5    2   30 o   42.046   6.7134   26.638   7.1235   0.0000   0.0000   26.638   7.1235  ?   ?    42.046   6.7134 0.000000 6.713353 
1 1 1    5    3    0 o   44.936   2.5967   26.473   3.0342   22.824   4.2390   30.307   4.3450   41.588   3.9505   48.020   3.4886 -6.432205 5.270373 
1 1 1    5    3    1 o   92.369   2.4510  111.477   5.9123  120.598   8.6332  103.421   8.1135   96.044   3.4420   88.940   3.4932 7.104256 4.904005 
1 1 1    5    3    2 o  292.170   4.0671  1116.40   31.033  1144.72   45.000  1090.72   42.852  295.607   5.8291  288.573   5.6862 7.033508 8.143173 
1 1 1    5    3    5 o  133.523   2.7510  232.896   9.5927  221.790   13.187  245.376   13.980  130.273   3.8762  137.024   3.9066 -6.751129 5.503340 
1 1 1    5    3    6 o  616.273   7.7147  4973.54  124.161  4984.31  176.230  4962.94  174.958  616.038   10.954  614.734   10.898 1.303772 15.45191 
1 1 1    5    3    7 o  433.309   5.6433  2455.31   63.860  2490.08   91.949  2422.90   88.759  436.028   8.0749  430.134   7.9016 5.894501 11.29772 
1 1 1    5    3    8 o  224.315   3.4997  657.423   20.501  685.596   30.058  632.916   28.034  228.997   5.0261  220.031   4.8788 8.965775 7.004605 
1 1 1    5    3    9 o  402.135   5.3120  2114.83   55.786  2143.46   80.088  2087.84   77.749  404.526   7.5810  399.263   7.4567 5.262543 10.63359 
1 1 1    5    3   10 o  419.465   5.5230  2301.92   60.501  2464.06   92.068  2178.69   80.264  433.501   8.1325  407.746   7.5377 25.75531 11.08848 
1 1 1    5    3   12 o  158.138   3.0505  326.853   12.598  335.359   17.985  318.658   17.652  160.107   4.3014  156.067   4.3310 4.039841 6.104128 
1 1 1    5    3   13 o  242.583   3.7265  769.851   23.608  798.122   34.355  744.558   32.495  246.754   5.3314  238.349   5.2205 8.405029 7.461691 
1 1 1    5    3   14 o  297.233   4.2599  1157.28   33.067  1175.56   47.456  1140.03   46.101  299.081   6.0759  294.552   5.9931 4.529205 8.534236 
1 1 1    5    3   15 o  122.913   2.9197  197.629   9.3719  196.021   13.073  199.329   13.442  122.304   4.0930  123.323   4.1738 -1.018967 5.845798 
1 1 1    5    3   16 f   99.597   2.8524  129.777   7.4190  125.427   10.201  134.662   10.810   97.822   3.9930  101.350   4.0841 -3.528236 5.711747 
1 1 1    5    3   17 o   58.948   4.6590   45.918   7.1138   0.0000   0.0000   45.918   7.1138  ?   ?    58.948   4.6590 0.000000 4.659023 
1 1 1    5    3   18 o   44.089   3.5864   25.644   4.0936   25.890   5.5016   25.340   6.1271   44.115   4.8558   43.521   5.5146 0.5935669 7.347743 
1 1 1    5    3   19 o  113.456   2.9768  168.554   8.8202  181.301   12.637  156.446   12.316  117.517   4.1176  109.135   4.3214 8.381676 5.969050 
1 1 1    5    3   21 o  108.076   3.0589  153.131   8.6335  137.562   11.440  173.728   13.159  102.237   4.2848  114.872   4.3863 -12.63441 6.131806 
1 1 1    5    3   22 o   67.322   3.2192   59.502   5.6599   62.291   7.7443   56.304   8.2922   68.597   4.3455   65.077   4.9155 3.519630 6.560856 
1 1 1    5    3   23 o   82.411   4.6337   90.265   9.9322   0.0000   0.0000   90.265   9.9322  ?   ?    82.411   4.6337 0.000000 4.633734 
1 1 1    5    3   24 o   30.144   4.7168   12.382   3.5914   12.118   4.8244   12.711   5.3785   29.360   6.4668   29.956   7.0010 -0.5960178 9.530676 
1 1 1    5    3   25 o   62.036   3.2860   51.020   5.3046   47.769   7.0869   55.161   7.9994   59.595   4.5889   63.968   4.8240 -4.373440 6.657962 
1 1 1    5    3   26 o   34.021   4.2019   15.726   3.6539   14.876   4.7231   16.994   5.7665   32.534   5.7703   34.465   6.6476 -1.931137 8.802726 
1 1 1    5    3   27 o   34.752   4.4805   16.601   3.9716   23.231   5.6929   10.315   5.5435   40.735   5.4913   26.301   7.6264 14.43474 9.397685 
1 1 1    5    3   28 o   26.440   5.4829   10.048   3.6616   14.037   5.4273   6.7144   4.9608   30.660   6.9400   21.671   7.3508 8.988289 10.10930 
1 1 1    5    3   29 o   26.550   5.9340   10.435   4.0109   13.356   5.9312   7.9726   5.4446   29.118   7.6869   22.904   7.7013 6.213480 10.88104 
1 1 1    5    3   30 o   25.117   6.4107   9.6348   4.2192   12.313   6.1325   7.2275   5.8140   27.486   8.0361   21.924   7.9190 5.561401 11.28228 
1 1 1    5    4    0 f  334.309   4.4986  1462.09   39.276  1445.58   54.862  1479.44   56.253  332.112   6.3254  335.963   6.4115 -3.850677 9.006570 
1 1 1    5    4    1 o  138.195   2.6906  249.529   9.7103  259.262   14.086  240.717   13.404  140.818   3.8304  135.691   3.7826 5.127640 5.383302 
1 1 1    5    4    4 o  324.395   4.4364  1375.58   37.584  1411.57   54.636  1343.26   51.782  328.420   6.3702  320.396   6.1887 8.024170 8.881383 
1 1 1    5    4    5 o  228.809   3.4960  684.025   20.890  698.434   30.052  670.551   29.059  231.136   4.9786  226.479   4.9132 4.657211 6.994722 
1 1 1    5    4    6 o  156.352   4.1429  319.463   16.916  319.463   16.916   0.0000   0.0000  156.352   4.1429  ?   ?  0.000000 4.142895 
1 1 1    5    4    7 o  478.384   6.1457  2993.79   76.779  3093.87  112.711  2907.15  104.875  485.824   8.8837  471.008   8.5261 14.81635 12.31314 
1 1 1    5    4    8 o  195.528   3.2560  499.492   16.626  504.476   23.610  494.591   23.416  196.446   4.6021  194.511   4.6098 1.934540 6.513809 
1 1 1    5    4    9 o  485.588   6.2367  3086.16   79.089  3093.81  112.063  3078.56  111.635  485.617   8.8364  484.422   8.8243 1.195007 12.48801 
1 1 1    5    4   10 o  156.426   2.9917  319.715   12.221  313.236   16.894  326.827   17.702  154.786   4.1793  158.103   4.2872 -3.317184 5.987193 
1 1 1    5    4   11 o  336.367   4.6245  1480.31   40.623  1470.13   56.883  1490.90   58.033  334.884   6.5042  337.225   6.5896 -2.340637 9.258913 
1 1 1    5    4   12 o  213.206   3.4457  594.424   19.185  591.385   26.849  597.595   27.424  212.510   4.8379  213.613   4.9160 -1.103058 6.897216 
1 1 1    5    4   13 f  152.135   3.0222  302.657   12.008  315.313   17.283  290.849   16.694  155.173   4.2650  149.029   4.2895 6.143661 6.048962 
1 1 1    5    4   14 o  137.952   2.9601  248.929   10.664  235.417   14.375  265.466   15.903  134.048   4.1064  142.326   4.2787 -8.277969 5.930406 
1 1 1    5    4   15 o  157.361   3.0966  324.052   12.725  305.769   16.981  347.472   19.219  152.708   4.2580  162.745   4.5220 -10.03767 6.211199 
1 1 1    5    4   16 o  133.546   2.9904  233.411   10.429  226.103   14.105  242.223   15.490  131.305   4.1135  135.868   4.3656 -4.562988 5.998266 
1 1 1    5    4   17 o   98.991   4.0028  128.535   10.348  128.535   10.348   0.0000   0.0000   98.991   4.0028  ?   ?  0.000000 4.002805 
1 1 1    5    4   19 o  129.181   5.7516  220.327   19.404  220.327   19.404   0.0000   0.0000  129.181   5.7516  ?   ?  0.000000 5.751613 
1 1 1    5    4   20 o   37.125   3.9385   18.308   3.7602   18.456   4.8782   18.091   5.9025   37.050   5.1836   36.408   6.4438 0.6427231 8.269918 
1 1 1    5    4   21 o   74.274   3.1403   72.365   6.0913   67.056   8.1994   78.904   9.0994   71.202   4.4315   77.236   4.5311 -6.034187 6.337912 
1 1 1    5    4   22 o   55.882   3.3901   41.199   4.9240   40.066   6.4722   42.756   7.5873   54.878   4.5573   56.549   5.1958 -1.671333 6.911236 
1 1 1    5    4   23 o   59.335   3.3828   46.541   5.2202   47.718   7.1163   45.170   7.6809   59.779   4.5935   57.994   5.1241 1.785004 6.881610 
1 1 1    5    4   24 o   13.328   5.3735   1.1541   2.8799   0.7462   3.6973   1.7834   4.5921   14.288   5.9589   16.626   6.7562 -2.338289 9.008579 
1 1 1    5    4   25 o   22.208   5.6852   6.9594   3.3112   11.800   4.5294   1.4031   4.8528   28.850   6.1966   16.537   6.8560 12.31304 9.241338 
1 1 1    5    4   26 f   30.004   4.7339   12.456   3.5863   16.044   4.9966   8.6438   5.1505   33.674   5.8967   24.398   7.4219 9.276155 9.479180 
1 1 1    5    4   27 o   88.094   3.3227  103.652   7.6442  110.449   10.796   96.819   10.825   89.907   4.6136   83.870   4.9643 6.037552 6.777196 
1 1 1    5    4   28 o   10.726   4.9490  -2.1368   3.2303  -3.6950   4.4236  -0.3567   4.7283   11.974   5.6136   14.551   6.4075 -2.576532 8.518692 
1 1 1    5    4   29 o   25.441   6.5429   9.8830   4.3716   13.508   6.5178   6.9186   5.8939   28.758   8.2494   21.724   7.9538 7.034504 11.45930 
1 1 1    5    5    0 o  281.058   3.9410  1032.61   28.926  1006.76   39.809  1061.52   42.104  277.374   5.4957  284.798   5.6610 -7.424835 7.889784 
1 1 1    5    5    2 o  151.448   2.8285  299.637   11.187  309.965   16.091  289.976   15.564  154.000   4.0010  148.952   4.0011 5.048325 5.658293 
1 1 1    5    5    3 o  172.527   3.0123  388.851   13.572  381.507   18.845  396.765   19.563  170.851   4.2236  174.232   4.2996 -3.380203 6.027056 
1 1 1    5    5    4 o  293.198   4.1184  1123.41   31.534  1113.37   44.078  1133.93   45.133  291.770   5.7848  294.445   5.8694 -2.675262 8.240988 
1 1 1    5    5    5 o  341.066   4.6318  1520.47   41.255  1482.57   56.671  1563.21   60.173  336.628   6.4464  345.638   6.6663 -9.010132 9.273404 
1 1 1    5    5    6 o  161.179   2.9869  339.370   12.573  336.473   17.527  342.441   18.045  160.456   4.1827  161.870   4.2688 -1.413864 5.976381 
1 1 1    5    5    7 o  221.667   4.9599  642.450   28.712   0.0000   0.0000  642.450   28.712  ?   ?   221.667   4.9599 0.000000 4.959870 
1 1 1    5    5    8 o  163.715   3.0235  350.168   12.927  348.049   18.090  352.380   18.479  163.176   4.2452  164.185   4.3096 -1.009430 6.049363 
1 1 1    5    5    9 o  219.918   4.9506  632.596   28.432   0.0000   0.0000  632.596   28.432  ?   ?   219.918   4.9506 0.000000 4.950609 
1 1 1    5    5   10 o  119.184   2.8577  185.613   8.8946  182.533   12.283  189.008   12.898  118.151   3.9807  120.223   4.1080 -2.071808 5.720264 
1 1 1    5    5   11 o   76.627   2.8593   76.742   5.7218   76.666   7.8805   76.827   8.3211   76.454   3.9605   76.515   4.1801 -0.6112671E-01 5.758388 
1 1 1    5    5   12 o  183.486   3.2288  440.289   15.472  446.489   21.816  434.016   21.945  184.637   4.5245  182.028   4.6164 2.608505 6.463956 
1 1 1    5    5   13 o  131.588   2.9338  226.463   10.082  213.941   13.590  241.790   15.035  127.804   4.0717  135.850   4.2379 -8.046501 5.876934 
1 1 1    5    5   14 o  181.060   3.2530  429.073   15.382  412.425   20.746  449.397   22.922  177.326   4.4798  185.054   4.7432 -7.727966 6.524323 
1 1 1    5    5   15 o   44.179   3.3216   25.698   3.8043   26.234   5.1584   25.059   5.6330   44.488   4.5019   43.382   5.0676 1.105930 6.778467 
1 1 1    5    5   16 o  128.038   2.9870  214.592   9.9877  209.976   13.553  220.079   14.776  126.516   4.1019  129.483   4.3696 -2.967636 5.993296 
1 1 1    5    5   18 o  173.965   3.3014  396.574   14.999  370.708   19.951  430.195   22.746  167.931   4.5492  180.831   4.8166 -12.89973 6.625368 
1 1 1    5    5   19 o  107.934   3.0437  152.640   8.5793  145.621   11.459  161.594   12.942  105.266   4.1683  110.836   4.4712 -5.569786 6.112780 
1 1 1    5    5   20 o   62.598   3.2107   51.530   5.2310   47.523   6.8488   57.141   8.1042   59.917   4.4079   65.660   4.7585 -5.743904 6.486374 
1 1 1    5    5   21 o   33.243   4.2928   14.805   3.6397   16.613   4.7383   12.202   5.6847   35.023   5.3503   29.578   7.3828 5.445150 9.117626 
1 1 1    5    5   22 o  102.790   3.1183  138.889   8.3706  142.662   11.481  134.606   12.231  103.887   4.2316  100.785   4.6469 3.102173 6.284945 
1 1 1    5    5   23 o   15.405   5.6042   2.6604   2.9193   2.1191   3.5206   3.8517   5.2228   15.517   6.0400   19.439   7.4110 -3.921894 9.560615 
1 1 1    5    5   24 o   32.292   4.4831   14.180   3.6786   13.766   4.7827   14.780   5.7563   31.328   6.0651   32.165   7.0475 -0.8373394 9.298009 
1 1 1    5    5   25 o   26.912   4.7397   10.029   3.2094   9.5089   4.1159   10.836   5.1259   25.781   6.1912   27.301   7.1167 -1.520117 9.432814 
1 1 1    5    5   26 o   66.103   3.3772   58.419   5.8106   63.112   8.1476   53.561   8.2892   68.040   4.6125   62.342   5.1372 5.698723 6.904070 
1 1 1    5    5   27 o   13.100   5.4891   0.7357   3.1585   4.5185   4.3073  -3.6641   4.6453   18.733   6.8085   12.410   5.7965 6.323304 8.941764 
1 1 1    5    5   28 o   28.097   5.8280   11.604   4.1362   17.016   6.1587   7.1584   5.5825   33.241   7.2947   22.044   7.7821 11.19687 10.66644 
1 1 1    5    5   29 o   25.006   6.4240   9.5722   4.2174   5.9178   5.8757   13.456   6.0571   20.625   7.8612   28.818   7.8400 -8.192757 11.10248 
1 1 1    5    6    1 o  546.748   6.8865  3912.71   98.329  3916.77  139.155  3908.66  138.961  546.375   9.7524  545.810   9.7490 0.5651855 13.78955 
1 1 1    5    6    2 o  321.692   4.4005  1352.54   36.969  1362.68   52.565  1342.62   52.004  322.743   6.2366  320.362   6.2159 2.381561 8.805251 
1 1 1    5    6    3 o   41.753   3.0648   22.896   3.3185   31.254   4.8263   15.402   4.5704   48.757   3.8210   33.912   5.3370 14.84507 6.563755 
1 1 1    5    6    4 o  165.980   3.0046  359.885   13.024  352.892   18.078  367.431   18.779  164.325   4.2126  167.673   4.2887 -3.348282 6.011532 
1 1 1    5    6    5 o  110.206   2.7181  158.651   7.8228  158.899   10.958  158.392   11.172  110.273   3.8050  110.095   3.8856 0.1777649 5.438363 
1 1 1    5    6    6 o  116.838   2.7714  178.326   8.4563  167.173   11.409  191.921   12.597  113.103   3.8627  121.183   3.9804 -8.079880 5.546522 
1 1 1    5    6    7 o  196.686   3.2775  505.468   16.835  502.081   23.635  508.956   23.986  195.963   4.6184  197.298   4.6552 -1.335083 6.557411 
1 1 1    5    6    8 o   92.133   2.8175  110.901   6.7792  114.800   9.5667  106.969   9.6078   93.714   3.9090   90.457   4.0671 3.256943 5.641046 
1 1 1    5    6    9 o  244.729   3.7202  782.989   23.776  798.953   34.065  767.825   33.201  247.062   5.2797  242.204   5.2490 4.857391 7.444952 
1 1 1    5    6   10 o  122.155   2.8990  195.029   9.2482  181.199   12.402  212.350   13.880  117.692   4.0351  127.400   4.1718 -9.707428 5.803960 
1 1 1    5    6   11 o  194.526   3.3314  494.891   16.924  485.221   23.316  505.659   24.604  192.473   4.6386  196.464   4.7954 -3.991104 6.671777 
1 1 1    5    6   12 o  144.773   3.0138  274.124   11.394  284.982   16.212  263.525   16.018  147.497   4.2088  141.823   4.3249 5.673889 6.034778 
1 1 1    5    6   13 o   42.913   3.3439   24.249   3.7179   18.649   4.8924   31.904   5.7197   37.338   5.1549   49.117   4.5094 -11.77959 6.848903 
1 1 1    5    6   14 o  116.697   2.9038  178.183   8.8496  170.202   11.857  188.223   13.298  113.951   3.9843  119.800   4.2503 -5.849152 5.825768 
1 1 1    5    6   15 o   24.294   8.1682   7.3741   6.1249   15.015   8.5698  -0.6048   8.7571   33.093   9.4484   20.702   8.9213 12.39104 12.99474 
1 1 1    5    6   17 o  108.272   2.9723  153.504   8.4042  156.871   11.624  149.815   12.165  109.319   4.0716  106.791   4.3621 2.528320 5.967036 
1 1 1    5    6   18 o  116.045   4.4401  177.059   13.456   0.0000   0.0000  177.059   13.456  ?   ?   116.045   4.4401 0.000000 4.440095 
1 1 1    5    6   19 o  112.594   3.0676  166.184   9.0201  174.856   12.647  157.207   12.868  115.297   4.2004  109.263   4.5097 6.034348 6.162829 
1 1 1    5    6   20 o  124.708   3.1044  204.030   10.110  204.851   13.831  203.089   14.816  124.704   4.2469  124.081   4.5724 0.6237564 6.240424 
1 1 1    5    6   21 o   86.665   3.1094   98.654   7.0373   92.160   9.2205  107.715   10.891   83.448   4.2450   90.117   4.6437 -6.669098 6.291607 
1 1 1    5    6   22 f   41.156   3.9614   22.605   4.2052   28.878   5.8148   15.728   6.0887   46.328   4.8795   33.404   7.1924 12.92456 8.691378 
1 1 1    5    6   23 o   49.800   3.5457   32.979   4.5812   34.492   6.1337   31.070   6.8896   50.599   4.6953   47.674   5.6432 2.924366 7.341078 
1 1 1    5    6   24 o   44.656   3.7729   26.711   4.3588   23.263   5.5158   32.445   7.1130   41.164   5.2506   48.507   5.7254 -7.343613 7.768404 
1 1 1    5    6   25 o   71.747   3.2716   68.449   6.1300   70.303   8.4175   66.354   8.9447   72.013   4.4984   69.687   4.9471 2.326164 6.686503 
1 1 1    5    6   26 o   30.649   4.9362   13.165   3.8168   13.949   4.8803   11.930   6.1246   30.983   6.2472   27.929   7.9923 3.053608 10.14419 
1 1 1    5    6   27 o   16.947   6.2733   3.5385   3.6828   0.9689   4.9865   6.6219   5.4624   15.884   6.7859   21.589   7.6896 -5.704649 10.25570 
1 1 1    5    6   28 o   22.229   6.5300   7.5150   4.0408   21.806   6.5092  -1.4452   5.1541   37.872   6.8327   14.240   6.4477 23.63190 9.394606 
1 1 1    5    7    0 o  401.279   5.2418  2105.35   54.932  2099.95   77.347  2110.85   78.028  400.505   7.3951  401.537   7.4410 -1.031281 10.49072 
1 1 1    5    7    1 o  244.953   3.6351  783.974   23.254  782.331   32.738  785.648   33.036  244.620   5.1247  245.136   5.1604 -0.5159454 7.272712 
1 1 1    5    7    2 o  271.981   3.9121  966.644   27.787  1010.83   40.885  928.716   37.880  278.017   5.6312  266.499   5.4428 11.51730 7.831628 
1 1 1    5    7    3 o  635.045   7.9346  5282.71  131.591  5368.01  189.508  5203.28  182.865  639.087   11.355  629.286   11.127 9.801270 15.89790 
1 1 1    5    7    4 o  424.268   5.5452  2354.29   61.440  2436.87   90.178  2282.75   83.936  431.261   8.0069  417.454   7.6992 13.80688 11.10804 
1 1 1    5    7    5 o  338.722   4.6231  1499.97   40.895  1546.57   59.505  1458.25   56.297  343.722   6.6291  333.785   6.4584 9.936768 9.255020 
1 1 1    5    7    6 o  186.252   4.5684  453.570   22.221   0.0000   0.0000  453.570   22.221  ?   ?   186.252   4.5684 0.000000 4.568431 
1 1 1    5    7    7 o  248.331   3.7498  806.073   24.319  835.139   35.271  779.734   33.575  252.634   5.3460  244.117   5.2665 8.516373 7.504403 
1 1 1    5    7    8 o   19.405   5.8090   4.9780   3.1738   2.9466   4.2345   7.5821   4.7943   17.715   6.6923   23.913   7.1353 -6.198030 9.782642 
1 1 1    5    7    9 o   15.507   5.6891   2.5016   3.0176   3.0724   3.9388   1.6905   4.6951   17.473   6.4839   17.047   6.8652 0.4257832 9.443097 
1 1 1    5    7   10 o  186.656   4.7232  456.394   23.024   0.0000   0.0000  456.394   23.024  ?   ?   186.656   4.7232 0.000000 4.723192 
1 1 1    5    7   11 o  128.645   2.9629  216.438   9.9540  212.136   13.612  221.381   14.593  127.269   4.0956  129.993   4.2986 -2.723961 5.937321 
1 1 1    5    7   12 o  102.810   2.8932  138.266   7.7681  142.849   10.703  133.165   11.292  104.421   3.9248  100.787   4.2903 3.633842 5.814655 
1 1 1    5    7   13 o   76.894   2.9363   77.366   5.8964   78.130   8.0510   76.483   8.6599   77.100   4.0124   76.235   4.3680 0.8651886 5.931144 
1 1 1    5    7   15 o  116.009   2.9646  176.181   8.9816  168.611   12.066  185.588   13.450  113.360   4.0758  118.893   4.3319 -5.532860 5.947881 
1 1 1    5    7   16 o   69.460   3.0733   63.187   5.5749   64.485   7.5335   61.616   8.2888   69.965   4.1415   68.302   4.6750 1.662956 6.245609 
1 1 1    5    7   17 o   33.162   4.2492   14.681   3.5953   18.213   4.9240   10.647   5.2619   36.809   5.2730   27.793   7.1937 9.015636 8.919283 
1 1 1    5    7   18 o   53.118   4.6524   37.436   6.3887   37.436   6.3887   0.0000   0.0000   53.118   4.6524  ?   ?  0.000000 4.652387 
1 1 1    5    7   19 o  103.773   3.1100  141.245   8.4283  139.338   11.470  143.483   12.426  102.868   4.2696  104.325   4.5610 -1.457207 6.247547 
1 1 1    5    7   20 o   47.398   3.5758   29.712   4.3935   30.068   5.7630   29.217   6.7890   47.464   4.7116   46.546   5.7044 0.9175186 7.398655 
1 1 1    5    7   21 o   44.206   3.8058   25.977   4.3508   28.297   5.6881   22.707   6.7545   45.917   4.8151   40.574   6.6015 5.343250 8.170992 
1 1 1    5    7   22 o   10.778   4.7860  -0.8859   2.6924   1.3379   3.3327  -5.0645   4.5685   14.318   5.7777   11.816   5.5900 2.502416 8.039325 
1 1 1    5    7   23 o   37.762   3.9753   19.178   3.8615   21.152   5.0198   16.316   6.0435   39.365   4.9954   33.773   7.0785 5.592205 8.663676 
1 1 1    5    7   24 o   27.841   4.9151   10.779   3.4430   13.108   4.4576   7.3350   5.4207   30.446   5.8184   22.968   7.6845 7.478149 9.638741 
1 1 1    5    7   25 o   95.347   3.2505  121.168   8.0938  121.701   11.139  120.572   11.781   94.675   4.5051   93.868   4.8221 0.8067551 6.599156 
1 1 1    5    7   26 f   34.154   4.7342   16.280   4.1091   16.028   5.4009   16.625   6.3319   33.004   6.4975   33.044   7.5081 -0.4062653E-01 9.929190 
1 1 1    5    7   28 o   15.629   6.4500   2.0095   4.2671   2.5927   6.0817   1.4439   5.9886   17.919   7.5682   17.015   7.3548 0.9046917 10.55322 
1 1 1    5    8    0 o  403.789   5.2868  2132.04   55.750  2151.07   79.450  2113.58   78.249  405.293   7.5064  401.753   7.4580 3.539764 10.58149 
1 1 1    5    8    1 o  344.253   4.6516  1549.22   41.819  1556.40   59.198  1542.06   59.085  344.854   6.5732  343.260   6.5911 1.594635 9.308608 
1 1 1    5    8    2 o  216.904   3.4118  614.720   19.326  621.682   27.364  607.791   27.299  218.061   4.8051  215.608   4.8482 2.452438 6.825972 
1 1 1    5    8    3 o  277.686   3.9961  1007.79   28.979  1012.13   40.926  1003.43   41.039  278.157   5.6339  276.955   5.6740 1.201904 7.995978 
1 1 1    5    8    4 o  211.412   3.3939  584.034   18.738  580.086   26.082  588.246   26.938  210.624   4.7417  212.093   4.8635 -1.468430 6.792441 
1 1 1    5    8    5 o   94.582   2.7948  116.875   6.9033  111.037   9.3497  123.872   10.236   92.167   3.8845   97.344   4.0264 -5.177650 5.594751 
1 1 1    5    8    6 o  157.275   3.0225  323.221   12.414  318.133   17.178  328.784   17.961  155.978   4.2171  158.561   4.3375 -2.582809 6.049611 
1 1 1    5    8    7 o  160.150   3.0685  335.214   12.833  329.182   17.583  342.091   18.774  158.635   4.2441  161.702   4.4459 -3.066589 6.146400 
1 1 1    5    8    8 o  108.442   2.8941  153.712   8.1960  158.777   11.394  148.281   11.798  110.166   3.9605  106.447   4.2441 3.718613 5.804971 
1 1 1    5    8    9 o  176.916   3.2046  409.325   14.806  397.602   20.115  423.188   21.873  174.243   4.4205  179.733   4.6601 -5.489777 6.423169 
1 1 1    5    8   10 f  331.949   4.6275  1444.49   40.116  1422.37   55.406  1468.87   58.159  328.787   6.4528  334.033   6.6670 -5.245667 9.278339 
1 1 1    5    8   11 o  212.260   3.5310  589.897   19.573  598.983   27.663  580.789   27.697  213.607   4.9590  210.319   5.0427 3.288239 7.072504 
1 1 1    5    8   12 o  163.865   4.9885  352.739   21.348  378.201   31.582  331.319   28.968  169.142   7.1499  158.351   7.0049 10.79118 10.00946 
1 1 1    5    8   14 o   63.085   3.1342   52.115   5.1635   53.890   7.0996   50.122   7.5233   63.931   4.2771   61.579   4.7140 2.351326 6.365134 
1 1 1    5    8   15 o   55.360   3.2330   40.286   4.6537   41.464   6.3261   38.896   6.8703   56.017   4.3586   54.156   4.9112 1.861637 6.566372 
1 1 1    5    8   16 o   25.015   5.1822   8.5459   3.2741   9.9549   4.3303   6.6654   5.0027   26.902   6.2782   22.722   7.3728 4.179743 9.683701 
1 1 1    5    8   17 o   52.634   3.5452   36.513   4.8447   35.036   6.3371   38.589   7.5153   51.356   4.7800   53.792   5.4238 -2.436348 7.229511 
1 1 1    5    8   18 o   77.208   3.1687   78.192   6.3890   84.928   8.7088   70.341   9.4017   80.226   4.1711   72.824   4.9733 7.401756 6.490891 
1 1 1    5    8   19 o   33.963   4.5602   15.495   3.9425   16.011   5.2139   14.807   6.0247   34.195   6.0604   32.600   7.2626 1.595467 9.459057 
1 1 1    5    8   20 o   92.389   3.0789  112.190   7.4286  121.676   10.371  102.195   10.646   95.963   4.1383   87.689   4.6655 8.274193 6.236404 
1 1 1    5    8   21 o   31.364   4.4950   13.338   3.5765   10.475   4.4433   18.605   6.0273   27.293   6.3529   36.522   6.5605 -9.228689 9.132389 
1 1 1    5    8   22 o   56.331   3.4291   42.153   5.0206   41.655   6.5605   42.857   7.7997   55.637   4.5551   56.113   5.3888 -0.4759331 7.056066 
1 1 1    5    8   23 o   57.073   3.5404   43.461   5.2508   47.383   7.0296   38.510   7.8975   59.185   4.5838   52.753   5.8300 6.432449 7.416247 
1 1 1    5    8   24 o   18.140   5.7293   4.5483   3.0365   10.691   4.2745  -1.7086   4.3142   27.199   6.1608   13.135   5.9274 14.06395 8.549215 
1 1 1    5    8   25 f   86.458   3.2808   99.971   7.4076  119.823   10.763   82.106   10.210   93.775   4.3950   76.925   5.1116 16.85006 6.741251 
1 1 1    5    8   27 o   66.938   5.5796   64.736   9.6649   0.0000   0.0000   64.736   9.6649  ?   ?    66.938   5.5796 0.000000 5.579618 
1 1 1    5    9    0 o  266.711   3.8628  929.672   26.905  903.930   36.802  959.226   39.433  262.885   5.3606  270.788   5.5762 -7.902527 7.735014 
1 1 1    5    9    1 o  339.759   4.6163  1509.31   40.960  1493.12   56.986  1526.61   58.915  337.719   6.4613  341.465   6.6067 -3.745575 9.241034 
1 1 1    5    9    2 o  261.580   3.8288  894.317   26.155  896.674   36.853  891.925   37.127  261.800   5.3903  261.101   5.4448 0.6991882 7.661650 
1 1 1    5    9    3 o  229.648   5.1162  689.926   30.683   0.0000   0.0000  689.926   30.683  ?   ?   229.648   5.1162 0.000000 5.116184 
1 1 1    5    9    4 o  160.137   3.0331  335.095   12.685  342.738   17.922  327.424   17.955  161.896   4.2389  158.233   4.3451 3.663788 6.070295 
1 1 1    5    9    5 o   91.299   2.8289  108.925   6.7451  111.871   9.4032  105.802   9.6809   92.495   3.8928   89.943   4.1215 2.551468 5.669248 
1 1 1    5    9    7 o  105.159   2.8811  144.559   7.9122  144.888   10.886  144.190   11.520  105.226   3.9615  104.958   4.2027 0.2675858 5.775530 
1 1 1    5    9    8 f   76.215   4.3627   76.329   8.6473   0.0000   0.0000   76.329   8.6473  ?   ?    76.215   4.3627 0.000000 4.362678 
1 1 1    5    9    9 o   30.091   4.4948   12.129   3.4239   12.858   4.4342   11.052   5.3884   30.796   5.7242   28.409   7.2413 2.387630 9.230542 
1 1 1    5    9   10 f   78.366   2.9799   80.351   6.0986   77.870   8.2434   83.352   9.0643   76.968   4.1160   79.605   4.3770 -2.636711 6.008286 
1 1 1    5    9   12 o   75.892   3.0082   75.393   5.9621   73.777   8.0343   77.373   8.8944   74.882   4.1243   76.641   4.4632 -1.759743 6.077021 
1 1 1    5    9   13 o   99.553   2.9641  129.749   7.7062  135.841   10.784  123.392   11.016  101.748   4.0584   96.939   4.3515 4.809563 5.950305 
1 1 1    5    9   14 o   84.534   3.0562   93.588   6.7470   95.328   9.2168   91.579   9.9035   85.211   4.1418   83.347   4.5673 1.863991 6.165646 
1 1 1    5    9   15 o  167.751   3.2862  368.808   14.397  380.155   20.315  357.359   20.405  170.018   4.5754  164.798   4.7412 5.219650 6.588872 
1 1 1    5    9   16 o   95.666   3.0333  119.929   7.5781  118.816   10.278  121.255   11.217   95.076   4.1396   95.994   4.4746 -0.9177475 6.095736 
1 1 1    5    9   17 f   42.561   3.7536   23.985   4.1293   23.904   5.4470   24.095   6.3319   42.256   5.0351   42.237   5.9017 0.1934052E-01 7.757745 
1 1 1    5    9   18 o   57.170   3.4696   43.106   5.1556   43.742   6.8277   42.264   7.8638   57.378   4.5951   56.204   5.4250 1.174049 7.109546 
1 1 1    5    9   19 o   33.702   7.4406   15.933   6.3735   0.0000   0.0000   15.933   6.3735  ?   ?    33.702   7.4406 0.000000 7.440571 
1 1 1    5    9   20 o   54.570   3.4928   39.464   4.9516   43.529   6.6948   34.554   7.3572   57.046   4.5311   50.427   5.6859 6.619198 7.270549 
1 1 1    5    9   21 o   45.146   3.7776   27.220   4.4128   26.913   5.6992   27.679   6.9730   44.526   4.9869   44.743   6.1287 -0.2170639 7.901235 
1 1 1    5    9   22 o   80.599   3.2358   86.056   6.8110   89.399   9.2230   82.047   10.101   81.577   4.3449   77.789   4.9988 3.787971 6.623153 
1 1 1    5    9   23 o   37.242   4.2414   18.900   4.0515   16.605   5.1406   22.665   6.5827   34.191   5.9746   39.770   6.5673 -5.579426 8.878330 
1 1 1    5    9   25 f   31.677   5.3364   14.350   4.2577   17.993   5.6778   9.6703   6.4358   34.900   6.4678   25.008   8.3731 9.892178 10.58023 
1 1 1    5    9   26 o   66.411   5.4689   63.269   9.4006   63.269   9.4006   0.0000   0.0000   66.411   5.4689  ?   ?  0.000000 5.468880 
1 1 1    5    9   27 o   50.329   4.3301   35.445   5.6358   35.489   7.8873   35.400   8.0559   48.564   6.3728   48.328   6.5518 0.2359581 9.139942 
1 1 1    5   10    0 o  215.603   3.4118  607.508   19.210  621.450   27.423  594.075   26.918  217.968   4.8176  213.112   4.8366 4.856369 6.826540 
1 1 1    5   10    1 o   51.085   3.0475   34.223   4.0472   30.590   5.4150   38.821   6.0917   48.169   4.3516   54.313   4.3308 -6.143784 6.139411 
1 1 1    5   10    2 o   18.332   5.6883   4.3720   3.0074   5.2598   3.8499   2.9822   4.8169   20.257   6.4569   18.504   7.1023 1.753304 9.598669 
1 1 1    5   10    3 o  201.174   3.3353  529.039   17.522  517.370   24.028  542.293   25.608  198.841   4.6273  203.556   4.8172 -4.714752 6.679617 
1 1 1    5   10    4 o  124.077   2.8831  201.216   9.3421  190.502   12.531  214.622   14.018  120.677   3.9761  128.076   4.1909 -7.399246 5.776936 
1 1 1    5   10    5 o  179.015   3.2027  419.021   14.973  410.366   20.470  428.980   21.957  177.047   4.4273  180.994   4.6454 -3.947144 6.417244 
1 1 1    5   10    6 o  160.218   3.0934  335.683   12.943  329.603   17.728  342.624   18.942  158.653   4.2787  161.734   4.4846 -3.080795 6.198273 
1 1 1    5   10    7 o   93.530   4.2198  114.598   10.307   0.0000   0.0000  114.598   10.307  ?   ?    93.530   4.2198 0.000000 4.219832 
1 1 1    5   10    8 o  155.883   3.0982  317.936   12.613  327.367   17.801  308.427   17.874  158.028   4.3133  153.367   4.4626 4.660446 6.206387 
1 1 1    5   10   10 o   38.043   3.8686   19.164   3.7900   16.166   5.0064   23.188   5.8005   34.591   5.7435   41.633   5.4672 -7.042336 7.929556 
1 1 1    5   10   11 o  106.834   2.9640  149.403   8.2694  160.018   11.752  138.994   11.638  110.443   4.0747  102.901   4.3308 7.541885 5.946304 
1 1 1    5   10   12 o  143.937   3.1137  271.322   11.704  287.439   16.775  256.030   16.339  147.946   4.3417  139.603   4.4816 8.342804 6.239786 
1 1 1    5   10   13 o  118.256   3.0528  183.155   9.4280  198.147   13.453  168.686   13.217  122.836   4.1937  113.294   4.4670 9.542496 6.127134 
1 1 1    5   10   14 o   33.106   4.3308   14.645   3.6546   16.908   4.8963   11.800   5.4914   35.398   5.4732   29.228   7.2334 6.170322 9.070728 
1 1 1    5   10   15 o  131.874   3.1468  227.961   10.837  239.830   15.391  216.292   15.262  135.023   4.3649  128.183   4.5592 6.840042 6.311764 
1 1 1    5   10   16 o  113.345   3.1138  168.496   9.2168  177.419   12.932  159.285   13.140  116.083   4.2657  109.923   4.5773 6.160851 6.256853 
1 1 1    5   10   17 o  133.868   3.1809  235.264   11.120  237.984   15.308  232.225   16.181  134.323   4.3640  132.590   4.6730 1.732803 6.393857 
1 1 1    5   10   18 o   68.607   3.2633   61.889   5.8468   60.592   7.8368   63.519   8.7808   67.539   4.4684   69.041   4.9020 -1.501694 6.632933 
1 1 1    5   10   19 o   25.487   6.6060   9.1257   4.4331   9.1257   4.4331   0.0000   0.0000   25.487   6.6060  ?   ?  0.000000 6.605955 
1 1 1    5   10   20 o   39.897   4.0666   21.368   4.1778   24.620   5.3708   16.386   6.6480   42.600   4.9180   33.731   7.7144 8.868423 9.148682 
1 1 1    5   10   21 o   56.572   3.5285   42.647   5.1870   48.962   7.0582   35.232   7.6482   60.255   4.5184   50.472   5.9146 9.782547 7.442996 
1 1 1    5   10   22 o   81.581   3.2421   88.462   6.9073   82.487   9.1444   96.401   10.540   78.024   4.5069   84.154   4.8161 -6.129410 6.596047 
1 1 1    5   10   24 o   39.569   4.5012   21.696   4.5686   27.440   6.1944   14.845   6.7652   43.955   5.5179   30.654   8.2631 13.30021 9.936122 
1 1 1    5   10   25 o   20.164   6.7419   5.9865   4.1724   10.745   5.8615   1.0983   5.9408   25.895   7.9258   16.868   7.3083 9.026934 10.78101 
1 1 1    5   10   26 o   25.497   6.5257   10.088   4.3634   12.531   6.0021   7.3498   6.3546   27.543   7.9208   21.954   8.2179 5.589437 11.41373 
1 1 1    5   11    0 o  278.043   4.0071  1011.21   29.096  1023.73   41.450  999.041   40.852  279.516   5.6784  276.127   5.6651 3.388672 8.021076 
1 1 1    5   11    1 o   74.353   3.8407   72.505   7.4323   72.505   7.4323   0.0000   0.0000   74.353   3.8407  ?   ?  0.000000 3.840703 
1 1 1    5   11    2 o  143.232   2.9502  268.183   11.035  271.668   15.510  264.610   15.704  144.083   4.1219  142.191   4.2292 1.892349 5.905587 
1 1 1    5   11    3 o  227.566   3.5953  677.459   21.367  698.431   30.799  658.001   29.667  230.845   5.1088  224.070   5.0699 6.774658 7.197433 
1 1 1    5   11    4 o  204.046   3.4077  544.664   18.159  542.281   25.369  547.167   26.003  203.417   4.7755  204.316   4.8734 -0.8989105 6.823154 
1 1 1    5   11    5 o  165.223   3.1270  357.092   13.493  362.217   18.903  351.769   19.265  166.264   4.3535  163.829   4.5028 2.435104 6.263234 
1 1 1    5   11    6 o   88.382   4.2575  102.381   9.8267   0.0000   0.0000  102.381   9.8267  ?   ?    88.382   4.2575 0.000000 4.257492 
1 1 1    5   11    9 o   67.980   3.0869   60.498   5.4803   61.643   7.4418   59.141   8.1006   68.421   4.1849   66.944   4.6626 1.476219 6.265258 
1 1 1    5   11   10 o   85.582   2.9505   95.882   6.5944   94.509   8.9618   97.503   9.7383   84.871   4.0433   86.065   4.3468 -1.193733 5.936586 
1 1 1    5   11   11 o  105.149   2.9719  144.769   8.1608  143.099   11.102  146.733   12.036  104.413   4.0716  105.691   4.3608 -1.277176 5.966088 
1 1 1    5   11   12 o  131.109   3.0778  225.163   10.538  229.324   14.629  220.676   15.193  132.128   4.2397  129.566   4.4902 2.561920 6.175457 
1 1 1    5   11   13 o   78.122   3.1185   79.969   6.3623   78.854   8.5449   81.355   9.5309   77.347   4.2466   78.491   4.6707 -1.144478 6.312620 
1 1 1    5   11   14 o  111.689   3.0483  163.497   8.8913  180.410   12.706  147.268   12.446  117.136   4.1536  105.767   4.5061 11.36926 6.128391 
1 1 1    5   11   15 o   38.453   4.2156   19.695   4.1640   20.094   5.5511   19.182   6.2966   38.544   5.6854   37.407   6.6910 1.136967 8.780337 
1 1 1    5   11   16 o   56.541   3.5260   42.185   5.1805   44.941   7.0176   38.885   7.6798   58.144   4.6607   53.855   5.5395 4.289761 7.239355 
1 1 1    5   11   17 o   24.309   5.4628   8.1687   3.3834   5.3462   4.1943   13.428   5.7251   20.374   6.7577   30.950   7.2162 -10.57533 9.886333 
1 1 1    5   11   18 o   26.685   5.1144   9.8082   3.4345   8.2665   4.1697   13.061   6.0566   24.295   6.4601   30.297   7.6527 -6.001179 10.01484 
1 1 1    5   11   19 o   49.680   4.7739   33.310   6.1174   33.310   6.1174   0.0000   0.0000   49.680   4.7739  ?   ?  0.000000 4.773873 
1 1 1    5   11   20 o   21.554   5.6452   6.5518   3.2154   8.3254   4.2322   4.1303   4.9452   24.154   6.5459   19.250   7.2409 4.904751 9.761141 
1 1 1    5   11   22 o   21.997   5.7853   6.9942   3.3678   9.4436   4.4836   3.8229   5.1017   25.292   6.6865   18.726   7.2759 6.565239 9.881720 
1 1 1    5   11   23 o   29.173   4.8259   12.001   3.5481   10.162   4.5035   15.012   5.7612   26.054   6.6087   31.469   7.1702 -5.414608 9.751221 
1 1 1    5   11   24 o   37.105   4.7832   19.436   4.5270   23.805   6.4965   15.312   6.3119   39.995   6.4383   31.021   7.7994 8.974022 10.11349 
1 1 1    5   11   25 o   15.132   6.2015   1.9763   3.9102   5.9200   5.4493  -2.2094   5.6141   20.272   7.6059   14.276   6.5640 5.996232 10.04668 
1 1 1    5   12    0 o   93.332   4.1377  114.045   10.085   0.0000   0.0000  114.045   10.085  ?   ?    93.332   4.1377 0.000000 4.137743 
1 1 1    5   12    1 o  174.833   3.1492  399.785   14.378  426.800   21.027  376.058   19.706  180.495   4.4608  169.427   4.4537 11.06801 6.303507 
1 1 1    5   12    2 o   62.320   3.0373   50.798   4.9432   47.629   6.6477   54.717   7.3930   60.148   4.2597   64.470   4.4177 -4.322193 6.136864 
1 1 1    5   12    3 o   58.840   3.0109   45.406   4.6111   47.528   6.3713   43.071   6.6820   60.095   4.0840   57.142   4.5145 2.953068 6.087646 
1 1 1    5   12    4 o  224.260   3.5978  658.541   21.071  693.240   30.845  628.181   28.852  229.758   5.1407  218.733   5.0509 11.02512 7.206850 
1 1 1    5   12    5 o   86.074   2.9315   96.937   6.5895   95.187   8.9646   98.993   9.7190   85.217   4.0282   86.882   4.2835 -1.665199 5.880003 
1 1 1    5   12    7 o  289.672   4.2539  1100.95   32.180  1106.08   45.575  1095.86   45.444  289.645   6.0251  288.299   6.0358 1.346497 8.528372 
1 1 1    5   12    8 o  174.159   3.2871  397.299   14.951  407.905   21.246  386.897   21.042  176.201   4.6171  171.585   4.6959 4.615448 6.585557 
1 1 1    5   12    9 o   53.203   3.3526   37.233   4.6343   40.309   6.2023   33.346   6.9729   55.234   4.3346   50.023   5.4245 5.210869 6.943667 
1 1 1    5   12   10 o  136.538   3.0999  244.194   11.054  242.228   15.092  246.470   16.234  135.800   4.2556  136.928   4.5399 -1.128311 6.222603 
1 1 1    5   12   11 o  219.035   3.6714  629.389   21.001  637.976   29.524  620.594   29.879  220.033   5.1379  216.963   5.2734 3.070740 7.362568 
1 1 1    5   12   12 o   79.766   3.1084   83.380   6.4751   81.373   8.6634   85.919   9.7463   78.567   4.2380   80.662   4.6464 -2.095161 6.288859 
1 1 1    5   12   13 f   27.754   5.1974   10.494   3.6287   15.820   4.8176   3.5108   5.5167   34.154   5.5949   19.700   7.5906 14.45479 9.429795 
1 1 1    5   12   14 o   51.173   3.5769   34.570   4.7501   25.938   5.9323   49.993   7.9295   43.974   5.2708   61.311   4.9958 -17.33767 7.262211 
1 1 1    5   12   15 o   40.175   4.1587   21.502   4.3001   21.632   5.4973   21.296   6.9022   40.033   5.3957   39.308   6.9795 0.7249031 8.821979 
1 1 1    5   12   16 o  100.012   3.2059  131.528   8.3732  140.201   11.545  121.902   12.162  102.973   4.2931   95.725   4.8814 7.247391 6.500648 
1 1 1    5   12   17 o   60.924   3.4536   49.133   5.4722   47.823   7.1425   50.996   8.5149   59.787   4.6102   61.497   5.3553 -1.710728 7.066358 
1 1 1    5   12   18 o   19.376   5.9448   5.1268   3.2953   2.6813   3.9963   10.322   5.8248   16.740   6.4576   26.870   7.8250 -10.13023 10.14547 
1 1 1    5   12   19 o   33.971   4.4816   15.720   3.8788   15.155   4.8496   16.722   6.4622   32.885   5.8619   33.950   7.4895 -1.064777 9.510749 
1 1 1    5   12   21 o   13.060   5.4652   0.7148   3.1249   2.2858   4.1055  -1.4491   4.8183   16.129   6.4464   14.059   6.3114 2.069954 9.021645 
1 1 1    5   12   22 o   11.387   4.9330  -0.0832   2.7062  -2.4880   3.1727   6.3382   5.1844   10.372   4.8264   21.200   7.4978 -10.82879 8.916885 
1 1 1    5   12   23 o   17.532   6.3477   4.0675   3.7388   1.9754   5.1628   6.3746   5.4217   16.743   7.0168   21.078   7.6420 -4.335558 10.37479 
1 1 1    5   12   24 o   37.896   4.8737   20.546   4.7115   24.932   6.6179   16.039   6.7093   40.547   6.4670   31.033   8.1674 9.514494 10.41772 
1 1 1    5   12   25 o   17.600   6.6227   4.1748   4.1374   4.1980   5.7130   4.1491   6.0000   18.651   7.5512   18.799   7.6904 -0.1481018 10.77787 
1 1 1    5   13    0 o  233.046   3.6321  711.155   22.105  719.839   31.248  702.456   31.274  234.143   5.1103  231.281   5.1779 2.861511 7.274974 
1 1 1    5   13    1 o  122.692   2.8783  196.926   9.2224  201.955   12.932  191.721   13.156  124.143   3.9888  120.937   4.1655 3.205811 5.767312 
1 1 1    5   13    2 f   96.646   2.8288  122.194   7.1397  124.857   9.9697  119.391   10.229   97.609   3.9111   95.431   4.1046 2.177841 5.669597 
1 1 1    5   13    3 f   64.223   2.9842   53.976   5.0050   49.689   6.7368   59.258   7.4773   61.408   4.2266   67.077   4.2910 -5.669510 6.022986 
1 1 1    5   13    5 o   93.746   2.9135  115.021   7.1329  119.576   10.050  110.398   10.125   95.483   4.0306   91.726   4.2267 3.757660 5.840437 
1 1 1    5   13    6 o  116.834   2.9856  178.706   9.1095  184.262   12.825  173.049   12.941  118.493   4.1446  114.807   4.3162 3.686424 5.983940 
1 1 1    5   13    7 o   15.776   5.5504   2.8827   2.8375   3.1276   3.7574   2.5576   4.3285   17.246   6.3451   17.328   6.7105 -0.8274269E-01 9.235354 
1 1 1    5   13    8 o  152.719   3.1701  305.540   12.643  298.084   17.208  314.286   18.637  150.622   4.3748  154.607   4.6159 -3.985107 6.359688 
1 1 1    5   13    9 o  153.009   3.1732  306.758   12.680  305.113   17.391  308.626   18.527  152.364   4.3706  153.177   4.6314 -0.8134460 6.368047 
1 1 1    5   13   10 o  115.629   3.0451  175.173   9.1953  168.837   12.327  183.121   13.807  113.353   4.1641  117.992   4.4807 -4.638939 6.116920 
1 1 1    5   13   11 o   68.332   3.2500   61.228   5.7996   71.318   8.0469   50.321   8.3662   73.526   4.2082   61.522   5.2577 12.00388 6.734433 
1 1 1    5   13   12 o   29.108   5.0737   11.507   3.7167   8.8078   4.6228   16.440   6.2502   25.282   6.8371   34.474   7.1757 -9.192009 9.911476 
1 1 1    5   13   13 o   52.366   3.7154   36.234   5.0480   36.341   6.6687   36.092   7.7252   52.207   4.9505   51.826   5.8076 0.3802223 7.631199 
1 1 1    5   13   14 o   63.886   3.4185   53.816   5.6828   55.055   7.5954   52.241   8.5651   64.383   4.5466   62.518   5.2958 1.864658 6.979780 
1 1 1    5   13   15 o   13.909   5.6244   1.1708   3.1652   0.0223   3.9992   3.0964   5.1784   14.213   6.0748   18.754   7.3182 -4.540825 9.511052 
1 1 1    5   13   16 o   48.481   3.7185   31.267   4.6721   31.993   6.0649   30.206   7.3274   48.743   4.8280   46.919   6.1263 1.823494 7.800058 
1 1 1    5   13   17 o   93.574   3.2263  115.715   7.8841  115.544   10.542  115.932   11.876   93.058   4.3380   92.814   4.9172 0.2438812 6.557208 
1 1 1    5   13   19 o   59.900   3.6005   48.052   5.6062   54.185   7.6717   41.023   8.2125   63.086   4.6901   54.197   5.8975 8.888039 7.535119 
1 1 1    5   13   20 o   35.776   7.3066   19.072   6.5959   0.0000   0.0000   19.072   6.5959  ?   ?    35.776   7.3066 0.000000 7.306649 
1 1 1    5   13   21 o   38.418   4.4644   20.459   4.3956   19.498   5.9358   21.625   6.5409   36.386   6.4843   38.144   6.8163 -1.758064 9.407887 
1 1 1    5   13   22 o   52.195   3.9610   37.391   5.3589   38.875   7.3713   35.727   7.8046   52.088   5.5022   49.353   6.1916 2.734760 8.283142 
1 1 1    5   13   23 o   27.192   5.9226   11.155   4.0867   19.971   6.1929   4.3541   5.4391   35.900   6.8556   18.765   7.4453 17.13494 10.12088 
1 1 1    5   13   24 o   12.655   5.6478  -0.5726   3.7985  -0.6402   5.4748  -0.5098   5.2746   14.887   6.7014   14.727   6.6080 0.1593113 9.411404 
1 1 1    5   14    0 o   34.178   3.7809   15.495   3.3182   14.377   4.4176   16.942   5.0264   32.642   5.3690   35.452   5.6163 -2.810196 7.769734 
1 1 1    5   14    1 f   29.071   4.3263   11.330   3.1844   16.390   4.3692   5.5963   4.6508   34.980   4.9188   21.212   7.1178 13.76801 8.651987 
1 1 1    5   14    3 o   93.169   2.8524  113.614   6.9403  116.681   9.6473  110.324   9.9919   94.320   3.9166   91.687   4.1730 2.633026 5.723058 
1 1 1    5   14    4 o   67.548   3.0113   59.742   5.3120   50.874   6.9811   71.939   8.1868   62.093   4.3323   73.900   4.2601 -11.80674 6.075969 
1 1 1    5   14    5 o  114.146   2.9670  170.607   8.8446  184.507   12.701  157.519   12.324  118.555   4.1022  109.512   4.3092 9.043297 5.949537 
1 1 1    5   14    6 o  155.216   3.1717  315.633   12.857  335.543   18.531  297.154   17.852  159.782   4.4409  150.341   4.5470 9.441284 6.355803 
1 1 1    5   14    7 o  138.369   3.1031  250.834   11.213  261.912   15.867  239.780   15.849  141.176   4.3036  135.040   4.4942 6.135284 6.222480 
1 1 1    5   14    8 f   92.377   3.0146  111.797   7.2726  106.570   9.7730  118.283   10.887   90.058   4.1554   94.843   4.3954 -4.784988 6.048732 
1 1 1    5   14    9 o   45.137   3.6287   26.910   4.2412   26.020   5.5765   28.131   6.5323   44.166   4.9184   45.812   5.5749 -1.646465 7.434411 
1 1 1    5   14   10 o  159.963   3.2797  335.690   13.701  343.553   19.132  327.414   19.629  161.482   4.5368  157.569   4.7701 3.912582 6.583054 
1 1 1    5   14   11 o   64.456   3.2930   54.677   5.5245   57.000   7.4179   51.783   8.2784   65.626   4.3530   62.371   5.1279 3.255222 6.726318 
1 1 1    5   14   12 o   52.277   3.5851   36.104   4.8650   35.451   6.3352   37.043   7.5952   51.573   4.7573   52.521   5.6249 -0.9481697 7.366956 
1 1 1    5   14   13 o  100.602   3.2267  133.043   8.4772  125.328   11.165  143.544   13.026   97.364   4.3911  104.077   4.7925 -6.713028 6.499989 
1 1 1    5   14   14 o  103.744   3.1766  141.672   8.6064  134.735   11.316  151.192   13.256  100.837   4.2971  106.642   4.7598 -5.804764 6.412483 
1 1 1    5   14   15 o   41.278   4.1047   22.843   4.3661   15.151   5.3783   37.711   7.4771   32.844   6.5004   52.665   5.5184 -19.82084 8.526936 
1 1 1    5   14   17 o   30.763   4.9233   13.078   3.8219   6.0212   4.7100   26.682   6.5397   21.155   7.1626   43.785   5.8667 -22.63032 9.258607 
1 1 1    5   14   18 o   91.447   4.4644  113.101   10.662  113.101   10.662   0.0000   0.0000   91.447   4.4644  ?   ?  0.000000 4.464383 
1 1 1    5   14   19 o   11.355   5.0375  -0.7378   2.9762  -0.5954   3.6934  -1.0016   5.0259   12.817   5.6526   14.631   6.5155 -1.813437 8.625742 
1 1 1    5   14   20 o   48.680   5.4892   33.653   6.8566   33.653   6.8566   0.0000   0.0000   48.680   5.4892  ?   ?  0.000000 5.489241 
1 1 1    5   14   21 o   31.852   5.2738   14.631   4.2333   19.609   6.2477   10.406   5.7562   35.861   6.9219   25.551   7.8600 10.30961 10.47339 
1 1 1    5   14   22 o   41.272   4.5327   24.090   4.8050   25.696   6.9991   22.658   6.6084   40.820   6.8052   38.231   6.8715 2.588898 9.670972 
1 1 1    5   14   23 o   12.856   5.6907  -0.2539   3.7777   3.1806   5.2213  -4.0270   5.4725   17.371   7.1479   13.057   6.1592 4.313683 9.435458 
1 1 1    5   15    1 o  120.832   2.9444  191.162   9.2913  192.342   12.874  189.880   13.422  121.056   4.0723  120.247   4.2743 0.8086929 5.903681 
1 1 1    5   15    2 o   11.886   4.9839   0.2807   2.6067   0.8959   3.3681  -0.6381   4.1163   14.052   5.7568   13.970   6.0680 0.8239555E-01 8.364297 
1 1 1    5   15    3 o   70.854   3.0191   65.750   5.5863   62.400   7.5478   69.808   8.3072   68.799   4.2213   72.755   4.3928 -3.956261 6.092292 
1 1 1    5   15    4 o   96.631   2.9755  122.296   7.5087  121.133   10.174  123.689   11.128   96.045   4.0563   97.006   4.3925 -0.9609909 5.978868 
1 1 1    5   15    5 o  139.087   3.1049  253.473   11.278  253.326   15.643  253.632   16.275  138.826   4.3148  138.872   4.4875 -0.4618835E-01 6.225367 
1 1 1    5   15    6 f   55.601   3.2638   40.666   4.7184   38.614   6.2524   43.380   7.1912   53.998   4.4741   57.186   4.8614 -3.188103 6.606890 
1 1 1    5   15    7 o   85.978   3.0744   96.888   6.9029  107.984   9.7357   85.669   9.7890   90.634   4.1132   80.517   4.6755 10.11674 6.227292 
1 1 1    5   15    8 o   17.345   5.8461   3.7318   3.1375   5.6810   4.1231   1.0506   4.8357   20.872   6.6852   16.544   6.8500 4.328308 9.571559 
1 1 1    5   15    9 o   40.533   4.0560   21.835   4.2357   22.507   5.6241   20.954   6.4386   40.888   5.3990   39.162   6.5251 1.726257 8.469131 
1 1 1    5   15   10 o   93.496   3.1562  114.749   7.7063  126.832   10.820  102.308   10.979   98.091   4.2237   87.851   4.8035 10.23946 6.396375 
1 1 1    5   15   11 o   76.562   3.3086   77.057   6.6153   74.712   8.8921   79.964   9.8997   75.030   4.5597   77.532   4.9147 -2.502335 6.704106 
1 1 1    5   15   12 o   57.728   3.5658   44.081   5.3495   48.875   7.1343   37.924   8.0852   60.563   4.5439   52.906   5.9554 7.657852 7.490927 
1 1 1    5   15   13 o   35.961   4.3008   17.400   3.9588   18.611   5.1301   15.618   6.2245   36.882   5.4939   33.178   7.3750 3.703503 9.196445 
1 1 1    5   15   15 o   74.304   3.9884   73.810   7.7110   67.755   9.6947   84.238   12.722   70.556   5.3002   78.084   6.2924 -7.528145 8.227174 
1 1 1    5   15   16 o   37.016   4.3399   18.646   4.1156   18.325   5.3728   19.103   6.4025   36.095   5.9040   36.382   6.9926 -0.2876930 9.151663 
1 1 1    5   15   17 o   72.085   3.4122   69.374   6.4236   75.354   8.8246   62.634   9.3685   74.363   4.5661   67.228   5.3812 7.134850 7.057388 
1 1 1    5   15   18 o   65.185   3.5527   57.236   6.0249   52.105   7.9783   64.046   9.1908   61.250   5.0323   67.781   5.2327 -6.530689 7.259819 
1 1 1    5   15   19 o   16.462   6.0754   3.3549   3.4489   7.8685   4.6609  -2.1070   5.1272   22.832   7.0809   13.932   6.3557 8.900153 9.514960 
1 1 1    5   15   20 o   45.290   4.5722   28.757   5.3338   30.753   7.3454   26.530   7.7578   45.475   6.3590   41.274   7.4723 4.201527 9.811866 
1 1 1    5   15   21 f   34.987   5.2750   17.883   4.6699   20.282   6.6332   15.525   6.5757   35.608   7.3757   30.385   8.1280 5.222925 10.97567 
1 1 1    5   15   22 o   36.194   5.3077   19.294   4.8679   20.226   6.9371   18.390   6.8326   34.884   7.8093   33.007   8.0082 1.877434 11.18549 
1 1 1    5   16    0 o   65.727   3.0399   56.590   5.2179   56.195   7.1020   57.053   7.6917   65.273   4.1885   65.719   4.5089 -0.4466324 6.154116 
1 1 1    5   16    1 o   40.605   3.6100   21.796   3.7882   22.242   5.0681   21.233   5.7026   40.823   4.8486   39.717   5.6579 1.106148 7.451202 
1 1 1    5   16    2 o   50.200   3.4062   33.195   4.4391   43.498   6.4234   23.776   6.1416   57.364   4.3195   42.046   5.7436 15.31831 7.186539 
1 1 1    5   16    3 o   69.279   3.1108   62.898   5.6282   64.575   7.6570   60.928   8.3008   69.967   4.2101   67.867   4.7126 2.100082 6.319359 
1 1 1    5   16    4 o   99.382   2.9962  129.421   7.7764  129.846   10.655  128.938   11.375   99.393   4.1050   98.997   4.3999 0.3960724 6.017483 
1 1 1    5   16    5 o   50.824   3.4913   34.059   4.6059   38.834   6.4400   29.059   6.5900   54.105   4.6015   46.563   5.5273 7.542038 7.191990 
1 1 1    5   16    6 o   85.481   3.1108   95.834   6.9444  105.495   9.7147   85.738   9.9305   89.533   4.1548   80.484   4.7456 9.049156 6.307435 
1 1 1    5   16    7 o  160.920   3.3022  339.972   13.878  347.885   19.468  331.797   19.787  162.372   4.5911  158.504   4.7803 3.868240 6.627947 
1 1 1    5   16    8 f   80.600   3.2562   85.312   6.8539   85.161   9.2018   85.501   10.272   80.222   4.4092   80.251   4.9250 -0.2937317E-01 6.610357 
1 1 1    5   16    9 o   12.938   5.4044   0.4683   3.0479   5.8343   4.1418  -5.8693   4.5012   21.012   6.6972   11.377   5.4297 9.634563 8.621722 
1 1 1    5   16   10 o   44.619   3.9814   26.487   4.5906   27.181   6.1102   25.589   6.9557   44.885   5.3160   43.239   6.3489 1.645603 8.280629 
1 1 1    5   16   11 o   91.376   3.2399  110.002   7.7315  116.354   10.590  102.752   11.314   93.651   4.3300   87.660   4.9624 5.990799 6.585943 
1 1 1    5   16   12 o  147.428   8.5130  306.304   32.637   0.0000   0.0000  306.304   32.637  ?   ?   147.428   8.5130 0.000000 8.513048 
1 1 1    5   16   14 o   39.810   4.2063   21.438   4.3068   21.765   5.4944   20.917   6.9358   39.666   5.4479   38.101   7.2352 1.565418 9.056939 
1 1 1    5   16   15 o   34.731   4.5169   16.541   3.9999   13.878   5.1214   20.707   6.4051   30.991   6.5336   37.944   6.7092 -6.952467 9.364951 
1 1 1    5   16   16 o   13.236   5.3486   1.2677   2.8605  -0.3734   3.3670   5.5250   5.4232   12.442   5.4446   20.679   7.6207 -8.236452 9.365860 
1 1 1    5   16   17 o   28.828   5.6656   12.021   4.1133   12.373   5.3936   11.531   6.3589   28.499   7.2343   27.137   8.2449 1.361954 10.96871 
1 1 1    5   16   18 o   23.384   6.1146   8.1641   3.7763   12.202   4.9958   2.7806   5.7682   28.287   6.8383   18.056   7.4792 10.23118 10.13413 
1 1 1    5   16   19 o   18.285   6.5733   4.6597   4.0003   3.4293   5.4703   6.0740   5.8649   18.064   7.3611   20.704   7.8629 -2.639828 10.77080 
1 1 1    5   16   20 o   63.144   5.8315   59.173   9.5077   0.0000   0.0000   59.173   9.5077  ?   ?    63.144   5.8315 0.000000 5.831502 
1 1 1    5   16   21 o   45.017   7.4073   32.775   8.4053   0.0000   0.0000   32.775   8.4053  ?   ?    45.017   7.4073 0.000000 7.407319 
1 1 1    5   17    0 o   19.690   5.6033   5.2534   3.0191   4.3670   4.0280   6.3898   4.5607   19.079   6.6187   22.088   7.0264 -3.009354 9.652816 
1 1 1    5   17    1 o  119.007   3.0501  185.641   9.4795  187.235   13.079  183.876   13.759  119.313   4.1974  118.184   4.4580 1.129402 6.123064 
1 1 1    5   17    2 o   52.553   3.4937   36.411   4.7676   41.455   6.5779   30.829   6.9200   55.916   4.5439   47.946   5.6340 7.970062 7.237986 
1 1 1    5   17    3 o   35.536   4.2148   16.852   3.8353   19.654   5.1395   13.331   5.7613   38.202   5.2940   30.978   7.2498 7.223307 8.976971 
1 1 1    5   17    4 o   48.409   3.6391   30.971   4.5669   33.227   6.2092   28.311   6.7408   49.933   4.8215   45.847   5.7569 4.086739 7.509297 
1 1 1    5   17    5 o   96.506   3.1124  122.230   7.8441  127.870   10.764  115.842   11.455   98.507   4.1842   93.534   4.7045 4.973518 6.296010 
1 1 1    5   17    6 o   32.230   4.5373   13.983   3.7133   18.895   5.0238   8.0673   5.5130   37.390   5.2928   24.521   7.7169 12.86924 9.357568 
1 1 1    5   17    7 o   21.839   5.9105   6.5784   3.4531   5.2156   4.4716   8.5915   5.4349   20.421   6.9787   25.074   7.6233 -4.652822 10.33527 
1 1 1    5   17    8 o   81.149   3.2245   86.633   6.8334   94.934   9.5002   77.734   9.8364   84.593   4.3147   76.327   4.9617 8.265678 6.575297 
1 1 1    5   17    9 o   32.068   4.8192   13.979   3.9111   11.842   4.9994   17.350   6.2790   29.009   6.7294   35.136   7.0875 -6.126476 9.773326 
1 1 1    5   17   10 o   23.245   9.1186   5.3215   8.0726   8.3211   11.550   2.4567   11.287   27.747   10.900   24.132   10.257 3.614294 14.96725 
1 1 1    5   17   12 o   18.496   5.8658   4.6502   3.1804   4.4144   3.8830   5.1309   5.5437   18.626   6.4963   20.760   7.6944 -2.134642 10.07009 
1 1 1    5   17   13 o   27.611   5.1253   10.670   3.5596   6.9270   4.3901   17.852   6.0818   22.107   6.8748   35.159   6.8699 -13.05285 9.718977 
1 1 1    5   17   14 f   49.460   3.8784   33.057   4.9694   34.547   6.6481   31.170   7.4808   49.932   5.1734   46.781   6.2819 3.150288 8.137987 
1 1 1    5   17   15 o   47.338   3.8620   30.431   4.7328   32.117   6.2935   28.236   7.1801   47.975   5.1016   44.156   6.4142 3.819023 8.195604 
1 1 1    5   17   16 o   50.320   3.8245   34.517   4.9883   36.234   6.5776   32.193   7.6529   50.809   5.0229   46.869   6.4212 3.939648 8.152371 
1 1 1    5   17   17 o   63.155   3.7445   54.441   6.1483   58.967   8.5497   49.593   8.8479   64.556   5.1131   58.466   5.8743 6.089592 7.787933 
1 1 1    5   17   18 o   14.344   6.0131   1.3341   3.7929  -0.8474   4.8924   4.6204   6.0049   14.117   6.3468   19.333   7.7717 -5.216439 10.03396 
1 1 1    5   17   19 o   47.352   4.5186   31.895   5.5200   44.465   8.1275   21.132   7.5205   54.605   5.7877   35.135   8.3241 19.47010 10.13840 
1 1 1    5   18    0 o   78.665   3.1445   81.205   6.4599   91.723   9.1307   70.663   9.1407   83.339   4.2089   72.985   4.8229 10.35358 6.401208 
1 1 1    5   18    1 o   83.794   3.0772   92.134   6.7338   93.014   9.2256   91.131   9.8514   83.909   4.2236   82.972   4.5640 0.9367218 6.218421 
1 1 1    5   18    2 o   28.152   4.8184   10.762   3.4151   11.991   4.6680   9.3480   5.0093   29.457   6.2610   25.988   7.1546 3.469404 9.507284 
1 1 1    5   18    3 f  101.153   3.0946  134.350   8.1748  140.182   11.406  128.191   11.722  103.074   4.2373   98.487   4.5576 4.587326 6.223095 
1 1 1    5   18    4 f   29.828   4.9005   12.089   3.6847   12.258   4.6949   11.816   5.9460   29.745   6.2428   29.025   7.7128 0.7204151 9.922700 
1 1 1    5   18    5 o   42.260   3.9616   23.773   4.3211   28.351   5.8931   18.449   6.3551   45.945   4.9917   36.433   6.9327 9.512550 8.542782 
1 1 1    5   18    6 o   16.934   5.8655   3.5020   3.1628   5.0350   4.1023   1.2551   4.9664   19.848   6.6848   16.771   6.9430 3.076462 9.638035 
1 1 1    5   18    7 o   26.280   5.4192   9.5786   3.5957   7.2458   4.5654   13.389   5.8351   22.937   6.9899   30.688   7.3729 -7.751471 10.15970 
1 1 1    5   18    8 o   84.413   9.5223  103.024   20.625   0.0000   0.0000  103.024   20.625  ?   ?    84.413   9.5223 0.000000 9.522300 
1 1 1    5   18   10 f   80.210   3.2973   85.289   6.9068   86.411   9.4324   83.992   10.142   80.089   4.5283   78.717   4.9587 1.371956 6.715214 
1 1 1    5   18   11 f   82.633   3.2739   90.689   7.0650   93.902   9.7013   87.062   10.309   83.369   4.4722   79.959   4.9615 3.410324 6.679610 
1 1 1    5   18   12 o   46.226   3.9063   28.880   4.6715   25.518   6.0321   33.918   7.3841   42.710   5.5385   49.133   5.8711 -6.422485 8.071261 
1 1 1    5   18   13 o   52.377   3.7914   37.122   5.1510   43.203   7.0277   30.063   7.5718   55.914   4.8612   45.558   6.5528 10.35650 8.159022 
1 1 1    5   18   14 o   44.289   4.0694   26.876   4.6541   22.292   5.9121   34.346   7.5472   39.279   5.9498   48.816   6.0498 -9.536446 8.485250 
1 1 1    5   18   15 o   11.053   5.0085  -1.3150   3.1169   2.5841   3.9527  -7.7264   5.0686   16.004   6.3479   11.162   5.4328 4.841730 8.355344 
1 1 1    5   18   16 o   45.796   6.5456   31.585   7.6056   0.0000   0.0000   31.585   7.6056  ?   ?    45.796   6.5456 0.000000 6.545580 
1 1 1    5   18   17 o   33.170   5.4373   16.256   4.5468   22.583   6.3854   9.7497   6.4758   38.192   6.6434   24.048   8.3893 14.14407 10.70121 
1 1 1    5   18   18 o   10.273   4.9211  -4.2536   3.7717  -2.7489   5.0553  -6.1429   5.6647   13.049   6.0788   12.346   5.9441 0.7024889 8.502061 
1 1 1    5   19    0 o   21.840   5.8587   6.5854   3.4107   5.7158   4.6656   7.5835   4.9985   21.175   7.1290   23.674   7.3314 -2.498819 10.22605 
1 1 1    5   19    1 o  106.462   3.1484  149.004   8.7533  145.042   11.962  153.571   12.843  104.709   4.3745  107.681   4.5670 -2.972130 6.324078 
1 1 1    5   19    2 o   45.782   3.7773   27.839   4.4759   32.000   6.2595   23.486   6.4025   48.820   4.9793   41.440   6.0985 7.379711 7.873087 
1 1 1    5   19    3 o   30.923   4.5747   12.957   3.5828   15.555   4.8265   9.7678   5.3471   33.646   5.6962   26.380   7.4397 7.266169 9.369933 
1 1 1    5   19    4 o   58.628   3.4440   45.519   5.2500   46.302   7.1516   44.602   7.7313   58.784   4.6978   57.522   5.2030 1.261528 7.010008 
1 1 1    5   19    5 o   86.382   3.1783   98.460   7.1699   95.665   9.6219  101.951   10.751   84.651   4.3674   87.228   4.7374 -2.576859 6.443361 
1 1 1    5   19    8 o   13.118   5.3867   0.9263   2.9576   2.3257   3.8631  -1.0554   4.5972   16.061   6.3056   14.158   6.2718 1.903754 8.893616 
1 1 1    5   19    9 o   49.852   3.6988   33.350   4.7812   34.793   6.4214   31.555   7.1622   50.405   4.9418   47.520   5.8982 2.885441 7.694794 
1 1 1    5   19   10 o   55.780   3.5743   41.763   5.1793   34.485   6.6188   53.260   8.3185   49.933   5.1496   62.136   5.1734 -12.20275 7.299459 
1 1 1    5   19   11 o   75.293   3.3723   75.867   6.6310   75.933   8.9527   75.787   9.8696   74.408   4.6302   73.925   5.1443 0.4830933 6.921186 
1 1 1    5   19   12 o   43.515   4.0644   25.938   4.5653   22.714   5.7134   31.632   7.5930   39.854   5.6474   46.589   6.4105 -6.734924 8.543325 
1 1 1    5   19   13 o   11.067   5.0286  -1.4355   3.1690  -1.0938   3.9413  -2.0604   5.3301   12.714   5.7077   14.195   6.4774 -1.481107 8.633387 
1 1 1    5   19   14 o   23.149   6.3027   8.1538   3.9127   10.877   5.2757   4.8253   5.8331   26.183   7.3918   19.623   7.7342 6.559824 10.69844 
1 1 1    5   19   15 o   14.934   6.2264   1.6740   4.0350   3.3991   5.6419  -0.1322   5.7731   17.994   7.4203   15.602   6.9630 2.391617 10.17562 
1 1 1    5   19   16 o   31.343   6.0194   15.061   4.7480   15.779   6.4943   14.235   6.9593   30.309   8.0637   28.194   8.6373 2.114443 11.81635 
1 1 1    5   19   17 o   14.006   6.0891   0.6845   4.1520   4.4569   5.6978  -3.5869   6.0629   18.530   7.5274   13.851   6.5182 4.678760 9.957314 
1 1 1    5   20    0 o   14.754   5.7265   1.9303   3.1576   3.1316   4.2168   0.3969   4.7643   17.570   6.6685   15.690   6.6664 1.879363 9.429183 
1 1 1    5   20    1 o   10.311   4.6987  -1.6872   2.7925  -0.5699   3.7019  -3.1623   4.2537   13.101   5.7214   12.277   5.6696 0.8236723 8.054746 
1 1 1    5   20    2 o   23.278   5.6148   7.6061   3.3738   8.2920   4.4288   6.6577   5.2078   24.210   6.7509   22.366   7.5318 1.843824 10.11448 
1 1 1    5   20    3 o   61.981   3.4860   51.058   5.6197   56.744   7.7779   44.848   8.1286   64.934   4.6168   57.328   5.4969 7.606262 7.178446 
1 1 1    5   20    5 o   13.943   5.6799   1.2072   3.2557   2.3309   4.1198  -0.6618   5.3130   16.404   6.4889   15.532   6.8168 0.8723488 9.411413 
1 1 1    5   20    6 o   35.369   4.3425   17.048   3.9268   19.167   5.3635   14.600   5.7649   36.997   5.7371   31.639   7.1458 5.357334 9.163889 
1 1 1    5   20    7 o   52.378   3.5973   36.797   4.8908   34.987   6.3567   39.422   7.6563   50.512   4.8796   53.262   5.5876 -2.749817 7.418369 
1 1 1    5   20    8 o   24.875   5.7010   8.9082   3.6242   9.0502   4.8513   8.7288   5.4518   24.722   7.1244   24.314   7.6767 0.4086132 10.47321 
1 1 1    5   20    9 o   47.825   3.8580   31.051   4.7775   27.316   6.2255   36.400   7.4515   43.960   5.5462   50.698   5.7285 -6.738110 7.973459 
1 1 1    5   20   10 o   56.749   3.7121   43.693   5.4710   42.277   7.2646   45.548   8.3158   54.900   5.1262   56.542   5.7100 -1.641197 7.673455 
1 1 1    5   20   11 o   24.483   5.7580   8.8622   3.6198   10.474   4.7294   6.5822   5.6246   26.140   6.8466   21.400   7.7799 4.739819 10.36347 
1 1 1    5   20   12 o   40.256   4.4404   22.694   4.5905   20.991   6.1572   24.826   6.8881   37.291   6.5622   40.460   6.7573 -3.168991 9.419342 
1 1 1    5   20   13 o   43.751   4.4566   27.010   5.0210   29.198   7.1370   24.866   7.0650   43.858   6.4214   39.884   7.0403 3.974346 9.528943 
1 1 1    5   20   14 o   28.357   6.0922   12.408   4.3771   15.968   6.2756   9.0362   6.1081   30.813   7.7935   23.154   8.1438 7.658827 11.27207 
1 1 1    5   20   15 o   21.206   6.9549   7.2783   4.4473   3.7889   6.0263   11.451   6.5902   18.205   7.6015   25.265   8.4729 -7.059475 11.38297 
1 1 1    5   21    0 o   41.100   4.0672   22.761   4.3082   22.264   5.6295   23.463   6.6931   40.139   5.5163   40.809   6.4982 -0.6706696 8.523840 
1 1 1    5   21    1 o   43.316   3.8221   25.198   4.2793   24.062   5.7722   26.583   6.3763   41.747   5.4225   43.785   5.7125 -2.038029 7.876296 
1 1 1    5   21    3 o   93.997   4.4526  119.146   10.930  119.146   10.930   0.0000   0.0000   93.997   4.4526  ?   ?  0.000000 4.452579 
1 1 1    5   21    4 o   17.833   5.8662   4.2990   3.1630   5.4101   4.1683   2.7908   4.8564   19.950   6.7382   17.605   7.0194 2.345051 9.730132 
1 1 1    5   21    5 f   41.540   3.9659   23.425   4.2501   18.034   5.6234   30.606   6.4904   35.370   6.3198   46.819   5.4078 -11.44836 8.317712 
1 1 1    5   21    6 o   33.838   4.6093   15.894   3.9672   14.852   5.4780   17.043   5.7530   31.643   6.8292   34.018   6.7142 -2.374302 9.576970 
1 1 1    5   21    7 o   22.694   6.0226   7.5760   3.6286   9.0510   4.7574   5.5242   5.6109   24.490   7.0544   20.584   7.7188 3.906271 10.45678 
1 1 1    5   21    8 o   17.152   6.1842   3.8296   3.5433   0.1310   4.5234   9.7029   5.7001   14.561   6.3427   24.971   7.8449 -10.41022 10.08820 
1 1 1    5   21    9 f   20.034   6.3316   5.9304   3.7080   5.1876   4.7812   7.0512   5.8735   19.471   7.1585   21.897   7.9517 -2.426432 10.69929 
1 1 1    5   21   10 o   75.085   3.6184   76.759   7.0952   83.526   9.8073   69.327   10.277   76.895   4.9094   69.075   5.7495 7.820114 7.560342 
1 1 1    5   21   11 o   35.951   5.3411   18.922   4.8622   29.519   7.0987   9.5557   6.6734   44.127   6.3422   23.934   8.5021 20.19361 10.60708 
1 1 1    5   21   12 o   23.034   7.0095   8.6086   4.5935   21.020   6.6619  -2.6401   6.3421   35.974   7.3397   14.716   6.8399 21.25786 10.03276 
1 1 1    5   21   13 o   28.580   6.5692   13.061   4.8003   15.667   6.8844   10.596   6.6969   29.516   8.4815   24.313   8.5286 5.202868 12.02798 
1 1 1    5   22    1 o   12.814   5.3280   0.7688   2.9432   2.6574   3.8141  -2.0109   4.6272   16.202   6.2923   13.411   6.0869 2.791539 8.754571 
1 1 1    5   22    2 o   31.051   4.6886   13.435   3.6836   15.577   5.0282   10.955   5.4117   32.834   6.0882   26.918   7.4469 5.915800 9.618859 
1 1 1    5   22    3 o   32.109   4.8063   14.436   3.9063   17.757   5.3254   10.567   5.7473   35.054   6.0351   26.258   7.8072 8.795370 9.867872 
1 1 1    5   22    4 o   14.041   5.6020   1.7106   3.0951   3.0393   4.0706  -0.1103   4.7651   16.745   6.5012   14.781   6.4723 1.964750 9.173638 
1 1 1    5   22    5 o   51.741   3.8327   36.516   5.1421   32.745   6.7676   41.666   7.9091   47.918   5.5083   53.952   5.6997 -6.034546 7.926383 
1 1 1    5   22    6 f   29.825   5.1242   12.779   3.8474   13.790   4.9938   11.302   6.0349   30.220   6.5192   26.551   8.0242 3.668320 10.33871 
1 1 1    5   22    7 o   39.623   4.4306   21.977   4.5062   30.199   6.3194   13.472   6.4275   45.826   5.3830   28.675   8.1812 17.15064 9.793273 
1 1 1    5   22    8 o   29.343   7.6897   14.018   5.9639   0.0000   0.0000   14.018   5.9639  ?   ?    29.343   7.6897 0.000000 7.689679 
1 1 1    5   22    9 o   39.742   4.7836   22.682   4.8650   30.518   7.2311   16.201   6.5759   44.710   6.3734   30.966   8.0551 13.74401 10.27155 
1 1 1    5   22   10 o   17.026   6.5213   3.8659   4.0557   10.464   5.7484  -2.6742   5.7229   24.688   7.8921   13.925   6.4808 10.76274 10.21205 
1 1 1    5   22   11 o   33.421   5.7439   17.036   4.8326   27.492   7.2570   8.7046   6.4778   41.312   6.9748   22.455   8.3185 18.85703 10.85567 
1 1 1    5   23    0 o   18.945   6.5891   4.9602   3.9934   1.9700   6.3752   6.8911   5.1229   18.132   7.7078   21.731   7.4685 -3.598850 10.73261 
1 1 1    5   23    1 o   19.262   7.2252   4.8116   4.9170   0.0000   0.0000   4.8116   4.9170  ?   ?    19.262   7.2252 0.000000 7.225154 
1 1 1    5   23    2 o   42.497   3.9960   24.858   4.3829   20.041   5.7430   31.577   6.7825   36.842   6.1884   46.804   5.6643 -9.961288 8.389284 
1 1 1    5   23    3 f   18.697   6.0410   5.0770   3.3613   7.8062   4.3952   1.2320   5.2168   22.576   6.8535   16.159   6.9232 6.416615 9.741728 
1 1 1    5   23    4 o   57.774   5.0904   47.499   7.6018   47.499   7.6018   0.0000   0.0000   57.774   5.0904  ?   ?  0.000000 5.090375 
1 1 1    5   23    5 o   39.871   4.5318   22.469   4.6349   24.516   6.5312   20.392   6.5784   40.219   6.4352   35.949   7.2571 4.270069 9.699383 
1 1 1    5   23    6 o   23.144   6.3641   8.3689   3.9663   6.4233   5.4715   10.523   5.7577   20.589   7.6416   25.059   7.8862 -4.470644 10.98119 
1 1 1    5   23    7 o   34.225   5.2902   17.329   4.5758   18.205   6.2883   16.343   6.6710   33.290   7.4224   30.756   8.1680 2.533382 11.03665 
1 1 1    5   23    8 o   16.456   6.4082   3.4834   3.9644   2.8287   5.7339   4.0830   5.4872   17.221   7.3149   18.052   7.3661 -0.8303871 10.38109 
1 1 1    5   23    9 o   29.085   6.0176   13.211   4.4200   23.840   6.6536   4.8157   5.9134   38.424   6.8836   18.804   7.6569 19.61965 10.29622 
1 1 1    5   24    0 o   32.500   5.6732   15.590   4.6400   15.435   7.0490   15.708   6.1636   30.211   8.5496   31.233   7.6234 -1.022238 11.45478 
1 1 1    5   24    1 o   22.711   8.2250   8.2023   6.2780   8.2023   6.2780   0.0000   0.0000   22.711   8.2250  ?   ?  0.000000 8.225037 
1 1 1    5   24    2 o   14.544   6.0997   1.4643   3.9061  -4.4157   6.0365   5.6995   5.1232   13.645   6.4465   19.753   7.3818 -6.107180 9.800439 
1 1 1    5   24    3 o   19.401   6.9290   5.6888   4.4381  -2.9804   6.7226   12.386   5.9086   15.001   6.9955   26.989   7.8872 -11.98809 10.54255 
1 1 1    5   24    4 o   20.698   7.5017   6.8233   5.2239   10.649   11.207   5.7614   5.9046   24.244   10.258   19.829   7.7922 4.415270 12.88224 
1 1 1    5   24    5 o   19.977   6.7638   6.3567   4.2001   7.3523   5.8559   5.3019   6.0274   21.145   7.8940   19.329   7.7805 1.815598 11.08387 
1 1 1    5   24    6 o   27.997   6.0832   12.323   4.3206   13.494   6.1954   11.214   6.0285   27.499   8.0878   25.047   8.0900 2.451954 11.43946 
1 1 1    5   25    0 o   19.644   6.7696   6.0646   4.2105   1.3332   5.8318   11.216   6.0852   16.274   7.1422   25.212   8.1264 -8.938068 10.81897 
1 1 1    5   25    1 o   15.686   6.3551   2.7187   4.0494  -4.1179   5.9966   8.4497   5.4903   13.487   6.3877   22.284   7.7274 -8.796482 10.02580 
1 1 1    5   25    2 o   39.975   7.1158   26.124   7.1563   0.0000   0.0000   26.124   7.1563  ?   ?    39.975   7.1158 0.000000 7.115796 
1 1 1    5   25    3 o   22.832   6.9349   8.7198   4.4993   6.3563   6.5339   10.851   6.2046   20.176   8.1081   24.431   8.2212 -4.255358 11.54680 
1 1 1    6  -26    3 o   21.418   7.0404   8.2980   4.5563   16.115   6.4022   0.2755   6.4858   28.689   8.1581   15.359   7.0594 13.32964 10.78842 
1 1 1    6  -26    4 o   25.259   6.9342   11.312   4.7133   24.208   7.2267   1.7644   6.2179   36.229   7.8638   16.017   7.1814 20.21233 10.64948 
1 1 1    6  -26    5 o   13.028   5.5028   1.3728   3.2155   1.9963   3.9950   0.2258   5.4186   14.444   6.1189   14.509   6.5861 -0.6586838E-01 8.989852 
1 1 1    6  -26    6 o   10.698   5.0680  -2.9054   3.7794   2.2044   5.5911  -7.2049   5.1287   15.927   6.9915   10.843   5.3172 5.083540 8.783742 
1 1 1    6  -25    0 o   21.258   6.6107   7.7363   4.0593   8.1674   5.4865   7.2147   6.0340   21.132   7.6835   20.135   7.8879 0.9964218 11.01162 
1 1 1    6  -25    1 o   21.354   6.3472   7.6131   3.7991   5.6288   5.3634   9.6114   5.3823   18.749   7.4078   22.900   7.6572 -4.151047 10.65405 
1 1 1    6  -25    2 o   23.006   7.9491   9.8028   5.8073   0.0000   0.0000   9.8028   5.8073  ?   ?    23.006   7.9491 0.000000 7.949120 
1 1 1    6  -25    3 o   25.864   6.0720   10.779   4.0311   9.4258   5.5837   12.251   5.8257   22.790   7.7983   25.840   7.9004 -3.049500 11.10085 
1 1 1    6  -25    4 o   20.538   7.9761   7.2125   6.1286   7.2125   6.1286   0.0000   0.0000   20.538   7.9761  ?   ?  0.000000 7.976103 
1 1 1    6  -25    5 o   10.249   4.8771  -3.3591   3.5765  -4.3983   5.2829  -2.4798   4.8595   12.307   5.8758   12.664   5.9199 -0.3571091 8.340874 
1 1 1    6  -25    6 o   15.581   6.2609   2.9283   3.8955   7.8647   5.5618  -1.8252   5.4578   21.262   7.7353   13.757   6.3774 7.504391 10.02525 
1 1 1    6  -25    7 o   13.947   5.8443   1.6189   3.5808   5.9204   5.4160  -1.7216   4.7728   19.328   7.5003   12.984   5.9994 6.344378 9.604572 
1 1 1    6  -25    8 o   19.612   6.5819   6.2688   3.9768   3.3538   5.7669   8.9120   5.4913   17.302   7.3420   22.401   7.7304 -5.098732 10.66134 
1 1 1    6  -25    9 o   13.011   5.7007   0.4356   3.7015  -3.8035   5.3912   4.2162   5.0912   12.704   6.0285   17.587   7.1255 -4.882219 9.333601 
1 1 1    6  -25   10 o   9.8655   4.7449  -4.1301   3.5877  -4.4455   5.3128  -3.8657   4.8643   12.311   5.8818   11.974   5.6947 0.3372412 8.186892 
1 1 1    6  -25   11 o   13.434   5.8129   0.8790   3.7483  -0.4152   5.7451   1.8382   4.9459   14.791   6.7398   15.487   6.6893 -0.6967907 9.495883 
1 1 1    6  -25   12 o   15.676   6.1953   3.1554   3.7522   1.5429   5.3280   4.7419   5.2851   15.613   6.8400   18.119   7.2885 -2.506952 9.995363 
1 1 1    6  -25   13 o   18.699   6.5339   5.6263   3.9289   5.8672   5.5498   5.3843   5.5629   19.196   7.5509   18.763   7.5021 0.4325047 10.64416 
1 1 1    6  -24    0 o   15.210   6.0922   2.5581   3.6754   4.8280   4.9206  -0.3065   5.5278   18.454   7.1524   14.935   6.7275 3.518495 9.819194 
1 1 1    6  -24    1 o   20.272   6.2479   6.4278   3.6351   7.7537   4.7656   4.5829   5.6215   21.808   7.2019   18.680   7.5158 3.128143 10.40931 
1 1 1    6  -24    2 o   37.116   5.3027   20.324   4.9938   24.161   7.4403   17.179   6.7365   38.240   7.7164   31.665   8.1106 6.575413 11.19483 
1 1 1    6  -24    3 o   31.091   5.6360   14.515   4.4076   20.311   6.6364   9.9406   5.8957   35.323   7.4296   24.216   8.0110 11.10711 10.92590 
1 1 1    6  -24    4 f   16.204   6.4459   2.9889   4.0866   5.1347   5.9236   1.0403   5.6451   19.488   7.7579   16.112   7.0501 3.375702 10.48282 
1 1 1    6  -24    5 o   13.965   6.3884  -1.6350   5.2253   0.0000   0.0000  -1.6350   5.2253  ?   ?    13.965   6.3884 0.000000 6.388406 
1 1 1    6  -24    6 o   10.767   5.0704  -3.1063   3.6805  -1.6792   5.0985  -4.6592   5.3184   13.783   6.3071   12.565   5.9698 1.218071 8.684369 
1 1 1    6  -24    7 o   26.358   6.2511   10.776   4.2378   17.070   6.1764   5.1768   5.8253   32.366   7.4601   19.522   7.7179 12.84473 10.73404 
1 1 1    6  -24    8 o   31.937   5.6468   15.265   4.5374   15.592   6.3330   14.920   6.5041   30.469   7.8949   29.543   8.1604 0.9256935 11.35431 
1 1 1    6  -24    9 o   13.755   5.9356   0.6679   3.8873   0.2810   5.5461   1.0416   5.4500   15.490   6.8741   15.897   6.9425 -0.4072390 9.769962 
1 1 1    6  -24   10 o   16.126   6.2472   3.2192   3.7524   10.563   5.5901  -2.8036   5.0624   25.009   7.7545   13.057   6.0828 11.95223 9.855555 
1 1 1    6  -24   11 o   18.895   6.5736   5.4297   3.9746   0.8775   5.5867   10.095   5.6559   15.827   6.9672   24.323   7.8339 -8.496497 10.48390 
1 1 1    6  -24   12 o   37.926   4.6826   20.811   4.5393   17.157   6.5844   24.121   6.2666   31.534   7.9868   39.419   6.2995 -7.885092 10.17214 
1 1 1    6  -24   13 o   9.5500   4.5927  -4.0986   3.3589  -5.0964   4.6235  -2.9834   4.8880   11.218   5.3934   12.605   5.9064 -1.386194 7.998332 
1 1 1    6  -24   14 o   19.007   6.4172   5.6779   3.7806   5.4753   5.7531   5.8319   5.0156   19.254   7.6516   19.364   7.2907 -0.1102486 10.56886 
1 1 1    6  -24   15 o   14.913   6.0197   2.4379   3.6189   3.5974   5.4300   1.5113   4.8542   17.439   7.2429   15.314   6.6207 2.124818 9.812881 
1 1 1    6  -24   16 o   17.906   6.4882   4.8684   3.9073   1.8983   5.5137   7.8647   5.5380   16.181   7.0256   21.432   7.7307 -5.251715 10.44620 
1 1 1    6  -23    0 o   32.310   4.9219   14.998   4.0218   18.617   5.1188   9.1597   6.5015   35.541   5.7082   23.793   8.3983 11.74807 10.15454 
1 1 1    6  -23    1 o   33.208   6.1317   16.501   5.1218   16.973   7.2940   16.041   7.1936   31.802   8.5831   30.879   8.6013 0.9231873 12.15125 
1 1 1    6  -23    2 o   14.777   6.4347   0.3726   4.6519   0.8377   6.4819  -0.1214   6.6802   17.192   7.5379   16.817   7.4987 0.3750973 10.63257 
1 1 1    6  -23    3 o   28.673   6.9690   12.738   5.1674   19.030   7.2139   6.1081   7.4056   34.283   8.1728   21.630   8.6533 12.65345 11.90266 
1 1 1    6  -23    4 o   17.796   7.0725   3.4913   4.9155   2.7944   6.4710   4.4419   7.5578   18.571   7.8230   20.547   8.5403 -1.976101 11.58170 
1 1 1    6  -23    5 o   32.834   8.3671   17.583   7.1953   17.583   7.1953   0.0000   0.0000   32.834   8.3671  ?   ?  0.000000 8.367092 
1 1 1    6  -23    6 f   28.612   6.9131   12.611   5.1079   6.0363   6.8024   21.110   7.7342   21.340   8.3707   36.089   8.3689 -14.74965 11.83670 
1 1 1    6  -23    7 o   12.406   5.7493  -2.7487   4.4310  -2.4244   6.1338  -3.1026   6.4081   14.992   6.8813   14.989   6.9348 0.2972603E-02 9.769529 
1 1 1    6  -23    8 f   19.185   6.8100   5.1887   4.2807   6.6392   5.8135   3.4708   6.3265   21.407   7.8900   18.935   7.8373 2.472000 11.12094 
1 1 1    6  -23    9 f   12.361   5.6993  -2.3582   4.2733  -3.8515   5.1493   0.9454   7.6590   12.898   6.0497   18.386   8.1224 -5.487573 10.12779 
1 1 1    6  -23   14 f   20.056   7.8855   5.5384   6.0499  -1.3425   7.9895   14.787   9.2626   17.157   7.8671   28.039   10.011 -10.88206 12.73194 
1 1 1    6  -23   15 o   26.407   5.9711   10.701   4.0213   15.764   5.9261   6.3798   5.4746   31.043   7.4122   20.475   7.6349 10.56854 10.64109 
1 1 1    6  -23   16 o   23.121   6.3043   8.4401   3.9114   8.4044   5.7363   8.4711   5.3473   22.444   7.8921   22.576   7.6319 -0.1313934 10.97869 
1 1 1    6  -23   17 o   16.524   6.1070   3.7964   3.4872  -0.3508   4.9148   8.0010   4.9487   14.195   6.3733   21.962   7.3423 -7.766463 9.722634 
1 1 1    6  -23   18 o   17.078   6.3308   4.1471   3.7531   9.8418   5.5570  -0.6292   5.0892   23.850   7.7721   14.198   6.4197 9.652655 10.08056 
1 1 1    6  -22    0 o   13.872   6.4525  -3.7643   5.6609  -2.6019   7.2498  -5.5800   9.0611   16.483   7.5344   17.169   8.0441 -0.6858273 11.02160 
1 1 1    6  -22    1 o   37.253   6.9558   20.597   6.5182   21.613   8.6245   19.244   9.9543   36.723   9.0510   33.729   10.330 2.994553 13.73389 
1 1 1    6  -22    2 o   26.478   7.9677   10.743   5.9594   12.046   7.9190   9.0419   9.0495   27.689   9.2879   25.358   9.7343 2.331337 13.45447 
1 1 1    6  -22    3 o   18.779   7.5593   3.3630   5.6896   6.4687   7.5757  -0.6553   8.6172   22.747   8.8584   19.032   8.4992 3.714905 12.27631 
1 1 1    6  -22    4 o   19.913   8.3057   3.0471   7.1837   3.7257   9.1573   1.9614   11.583   21.932   9.2761   22.729   10.018 -0.7978382 13.65292 
1 1 1    6  -22    7 o   26.947   10.292   10.612   10.084   17.162   14.541   4.5424   13.997   31.870   12.311   25.308   11.087 6.562532 16.56758 
1 1 1    6  -22    8 o   57.032   4.6688   44.767   6.8928   43.585   9.0805   46.375   10.588   55.038   6.4392   55.975   7.4265 -0.9362755 9.829400 
1 1 1    6  -22    9 o   45.561   5.1732   29.063   6.0462   34.434   8.1793   22.592   8.9776   48.664   6.6068   37.454   9.2364 11.21024 11.35608 
1 1 1    6  -22   10 o   17.115   7.0291   2.3264   5.0373  -1.0208   6.2585   8.4838   8.4884   16.166   7.2296   24.542   9.4262 -8.375605 11.87943 
1 1 1    6  -22   11 o   41.269   5.4889   24.232   5.7690   21.914   7.4604   27.678   9.0984   37.686   7.8358   41.835   8.6147 -4.149357 11.64530 
1 1 1    6  -22   12 f   22.065   7.0805   7.2565   4.6235   4.2332   6.0726   11.426   7.1318   19.601   7.8379   26.727   8.8094 -7.125797 11.79140 
1 1 1    6  -22   13 o   15.347   6.3523   1.6644   4.1562   5.8224   5.4458  -4.1361   6.4321   20.590   7.6272   14.614   6.8245 5.975290 10.23468 
1 1 1    6  -22   14 o   13.999   6.1106   0.0606   4.2182   4.7101   5.6328  -5.8758   6.3648   19.526   7.6289   13.722   6.5225 5.804293 10.03714 
1 1 1    6  -22   15 o   22.078   6.7867   7.4481   4.2924   13.838   5.9300   0.4154   6.2212   29.444   7.6446   16.676   7.3462 12.76734 10.60221 
1 1 1    6  -22   16 f   39.084   4.5511   21.521   4.5583   19.455   6.3720   23.686   6.5234   35.347   7.1485   39.595   6.5368 -4.247799 9.686609 
1 1 1    6  -22   17 o   11.718   5.3042  -1.2008   3.4849  -1.5347   4.8462  -0.8433   5.0149   13.625   6.2016   14.286   6.4241 -0.6612320 8.929059 
1 1 1    6  -22   18 f   15.760   6.1653   2.8972   3.6824   2.6892   5.2917   3.0925   5.1274   17.034   7.1187   17.233   7.0863 -0.1982498 10.04447 
1 1 1    6  -22   19 o   27.015   5.6802   11.094   3.8803   11.022   5.6000   11.161   5.3817   25.494   7.7353   25.802   7.5237 -0.3078690 10.79076 
1 1 1    6  -22   20 o   11.123   5.1152  -1.6743   3.4118   1.9293   4.6906  -5.7229   4.9718   15.675   6.6348   11.521   5.5524 4.153655 8.651555 
1 1 1    6  -21    2 o   22.734   10.117  -0.2563   12.094   2.0939   18.328  -2.0691   16.096   27.607   12.357   24.894   11.320 2.712790 16.75804 
1 1 1    6  -21    3 o   69.039   4.8372   64.845   8.6663   63.904   11.631   66.020   12.994   67.316   6.7052   67.853   7.4560 -0.5371323 10.02758 
1 1 1    6  -21    4 o   84.347   4.3994   95.970   9.6572   95.359   13.044   96.711   14.367   82.899   6.0671   82.970   6.6873 -0.7057953E-01 9.029383 
1 1 1    6  -21    5 o   18.682   7.6728   2.4614   6.0020   5.0799   7.8387  -1.2494   9.3314   22.389   8.9207   19.907   8.8706 2.481848 12.58040 
1 1 1    6  -21    6 o   12.576   6.0822  -8.8921   6.0948  -7.9859   7.0950 -11.4438   11.906   14.328   6.8319   18.624   8.8720 -4.296221 11.19768 
1 1 1    6  -21    7 f   36.616   7.0210   19.386   6.4695   14.932   8.4753   25.604   10.015   31.203   9.5271   40.714   9.5788 -9.511414 13.50994 
1 1 1    6  -21    8 o   27.404   7.4430   11.062   5.4645   10.920   7.0237   11.280   8.6980   27.176   8.7276   27.809   9.7216 -0.6327553 13.06441 
1 1 1    6  -21    9 o   30.082   7.4244   13.373   5.7972   15.952   7.6657   9.9269   8.8603   32.302   8.8331   26.657   9.7533 5.644632 13.15868 
1 1 1    6  -21   10 o   31.571   6.8524   14.525   5.4875   15.739   6.8698   12.386   9.1212   32.314   8.1436   28.715   9.9600 3.599386 12.86543 
1 1 1    6  -21   11 o   42.435   5.6760   25.252   6.1325   26.800   8.1692   23.253   9.2824   42.637   7.6161   38.591   9.3163 4.046249 12.03321 
1 1 1    6  -21   12 o   14.824   6.4834  -0.3009   4.7683  -1.1729   6.1391   1.0253   7.5707   16.133   7.1915   19.108   8.2646 -2.975313 10.95540 
1 1 1    6  -21   13 o   25.380   7.2645   9.6249   5.0594   7.5722   6.4246   12.976   8.2094   23.247   8.3331   28.745   9.4504 -5.497990 12.59965 
1 1 1    6  -21   14 o   35.348   5.9344   17.980   5.2840   18.239   6.9881   17.634   8.0746   34.436   7.9338   33.138   9.0672 1.297558 12.04819 
1 1 1    6  -21   15 o   20.436   6.8427   5.9687   4.2982   4.9377   5.5975   7.4501   6.7097   19.997   7.6608   22.960   8.4739 -2.962223 11.42340 
1 1 1    6  -21   16 o   36.557   5.0238   18.884   4.6694   18.285   5.9302   19.862   7.5748   34.959   6.7398   35.326   8.3438 -0.3663597 10.72591 
1 1 1    6  -21   17 o   32.627   5.6323   15.474   4.6255   16.076   5.9016   14.515   7.4480   32.300   7.1823   29.548   8.9109 2.752131 11.44508 
1 1 1    6  -21   18 o   11.997   5.4005  -1.1141   3.5555   0.2969   4.5954  -3.2187   5.6122   14.679   6.3936   13.889   6.4483 0.7904387 9.080726 
1 1 1    6  -21   19 o   31.897   5.1724   14.737   4.1610   16.110   5.8647   13.346   5.9045   31.998   7.1931   28.688   7.7139 3.309961 10.54730 
1 1 1    6  -21   20 o   16.637   6.2481   3.6007   3.6792   5.4128   5.3997   2.0303   5.0267   19.624   7.5227   16.317   6.8854 3.307596 10.19798 
1 1 1    6  -21   21 o   13.574   5.7287   1.0898   3.4804   1.5149   5.3325   0.7744   4.5937   16.105   6.9508   14.737   6.4058 1.367331 9.452466 
1 1 1    6  -21   22 o   43.266   6.1747   28.605   6.7790   0.0000   0.0000   28.605   6.7790  ?   ?    43.266   6.1747 0.000000 6.174750 
1 1 1    6  -20    0 o   14.987   6.8578  -3.4197   6.0281  -3.7736   7.6321  -2.8328   9.8284   16.993   7.7529   19.951   8.9803 -2.958824 11.86397 
1 1 1    6  -20    1 o   31.629   8.0689   14.561   6.6863   5.1930   8.4029   30.732   11.040   23.296   9.2506   45.462   9.5997 -22.16643 13.33147 
1 1 1    6  -20    2 o   47.918   5.9159   31.562   7.2459   24.852   9.2822   42.031   11.593   41.183   8.8909   54.107   8.4837 -12.92387 12.28910 
1 1 1    6  -20    3 o   19.381   7.9352   2.4465   6.3947   1.6656   8.3504   3.5538   9.9438   20.923   8.8542   23.561   9.7948 -2.637690 13.20361 
1 1 1    6  -20    4 o   80.325   4.3718   86.223   9.1361   87.926   12.360   84.170   13.565   80.354   5.9318   78.166   6.7103 2.188614 8.956265 
1 1 1    6  -20    5 o   19.914   7.9366   3.3460   6.2061  -2.7500   8.0386   12.340   9.7645   18.087   8.1333   29.770   10.306 -11.68287 13.12900 
1 1 1    6  -20    6 o   46.744   5.9282   30.042   7.0740   44.985   9.6204   12.451   10.438   57.031   6.5801   30.047   10.637 26.98435 12.50807 
1 1 1    6  -20    7 o   56.929   5.8666   44.373   8.5970   49.234   12.460   39.957   11.877   58.675   8.3686   52.416   9.0010 6.259071 12.29026 
1 1 1    6  -20    8 o   90.744   4.0088  109.570   9.5001  117.130   13.058  101.070   13.847   92.977   5.4011   85.840   6.2191 7.137138 8.237021 
1 1 1    6  -20    9 o   63.444   4.6400   54.235   7.6345   50.028   10.181   59.640   11.540   59.981   6.6093   65.395   6.8593 -5.413780 9.525358 
1 1 1    6  -20   10 o   27.577   7.3899   11.013   5.4299   12.515   6.8872   8.5446   8.8266   29.188   8.5112   25.976   9.6929 3.211584 12.89933 
1 1 1    6  -20   11 o   65.880   4.2494   58.306   7.2720   62.520   9.9283   53.428   10.681   67.499   5.6852   61.770   6.7303 5.729649 8.810136 
1 1 1    6  -20   12 o   46.298   5.1468   29.392   6.1176   32.635   8.2620   25.456   9.1021   48.020   6.7765   41.298   8.7135 6.722797 11.03844 
1 1 1    6  -20   13 o   36.221   6.3290   18.634   5.7688   19.751   7.5788   17.095   8.8949   36.434   8.1672   33.262   9.6648 3.171555 12.65354 
1 1 1    6  -20   14 o   14.602   6.4131  -0.5884   4.7098   0.5049   6.0147  -2.3213   7.5723   17.172   7.3969   17.386   7.8488 -0.2142563 10.78510 
1 1 1    6  -20   15 o   15.907   6.6146   1.3945   4.5368   1.6865   5.8559   0.9561   7.1754   17.772   7.4619   18.718   8.0710 -0.9457664 10.99184 
1 1 1    6  -20   16 o   37.518   5.5029   19.852   5.2314   19.680   6.9884   20.073   7.8900   36.189   7.6345   36.008   8.5228 0.1812286 11.44220 
1 1 1    6  -20   17 o   44.614   4.7023   27.543   5.3962   25.855   7.1092   29.839   8.2885   42.047   6.6991   44.767   7.3445 -2.719738 9.940776 
1 1 1    6  -20   18 o   12.203   5.4511  -0.9587   3.5473  -1.3111   4.4967  -0.3782   5.7719   13.532   6.0841   15.922   7.0418 -2.390398 9.306125 
1 1 1    6  -20   19 o   8.7139   4.2878  -6.6720   3.4283  -3.8035   4.5387 -10.4831   5.2315   12.053   5.6618   10.517   5.1979 1.536429 7.686023 
1 1 1    6  -20   20 o   36.197   4.7817   18.517   4.4095   20.270   6.2751   16.807   6.1977   36.562   6.8230   32.806   7.4092 3.756104 10.07219 
1 1 1    6  -20   21 o   27.223   5.5760   10.977   3.8309   7.3552   5.2970   14.949   5.5470   21.844   7.5894   30.903   7.0316 -9.058270 10.34608 
1 1 1    6  -20   22 o   14.597   5.7857   2.2114   3.2814   2.2707   4.6265   2.1514   4.6549   16.122   6.6899   16.046   6.6887 0.7612610E-01 9.460099 
1 1 1    6  -20   23 o   26.787   5.5798   10.794   3.7766   6.3753   5.2861   15.402   5.3974   20.445   7.5254   31.200   6.8150 -10.75559 10.15262 
1 1 1    6  -19    0 o   47.013   6.0949   30.189   7.3069   21.112   9.5454   43.035   11.356   38.078   9.6012   55.452   8.0791 -17.37449 12.54809 
1 1 1    6  -19    1 o  132.789   3.8612  232.977   13.390  241.697   18.414  223.193   19.505  134.589   5.2391  129.031   5.7884 5.558502 7.807263 
1 1 1    6  -19    2 o   54.578   5.3934   40.132   7.5868   48.836   10.034   28.512   11.593   59.857   6.5245   44.179   10.247 15.67791 12.14769 
1 1 1    6  -19    3 o   16.694   7.2743  -0.7139   5.9538  -4.9091   7.6904   5.5623   9.4064   16.779   7.7028   24.800   9.8066 -8.021240 12.47005 
1 1 1    6  -19    4 o   94.632   5.4781  119.955   13.480  119.955   13.480   0.0000   0.0000   94.632   5.4781  ?   ?  0.000000 5.478060 
1 1 1    6  -19    5 f   78.103   4.2059   80.940   8.5472   87.422   11.522   73.011   12.745   80.733   5.4978   73.254   6.7376 7.479347 8.696073 
1 1 1    6  -19    6 o   73.531   4.3675   71.864   8.3492   82.215   11.403   59.901   12.259   78.229   5.6188   66.089   7.2203 12.13999 9.148962 
1 1 1    6  -19    7 o   64.153   4.7105   54.942   7.8366   53.065   10.479   57.325   11.804   62.421   6.5247   64.661   7.1078 -2.240269 9.648473 
1 1 1    6  -19    8 o   21.914   8.0423   5.5106   6.0308   6.9421   8.0174   3.6451   9.1525   24.737   9.2364   23.239   9.5016 1.497931 13.25111 
1 1 1    6  -19    9 o   45.148   5.7595   27.759   6.6361   28.079   8.9538   27.369   9.8848   44.620   7.9768   43.646   8.9720 0.9735756 12.00528 
1 1 1    6  -19   10 o  113.249   3.7646  169.603   11.134  178.908   15.535  159.776   15.965  115.685   5.1420  108.941   5.6310 6.743935 7.625457 
1 1 1    6  -19   11 o   21.078   7.6357   5.2968   5.4111   6.3229   7.0906   3.8659   8.3734   23.364   8.6936   22.498   9.1302 0.8665142 12.60710 
1 1 1    6  -19   12 o   23.156   7.5577   7.2926   5.2539   6.3608   6.7543   8.7202   8.3604   23.065   8.5040   26.140   9.4878 -3.075750 12.74113 
1 1 1    6  -19   13 f   66.446   4.0866   59.015   7.0569   52.713   9.1422   68.305   11.100   62.105   5.7004   70.546   6.0847 -8.440910 8.337766 
1 1 1    6  -19   14 o   20.368   7.2446   5.2094   4.8469   8.3378   6.3063   0.6942   7.5761   24.602   8.2882   19.335   8.3151 5.266920 11.74030 
1 1 1    6  -19   15 f   60.301   4.2896   48.953   6.7110   49.152   9.2725   48.735   9.7253   59.559   6.0453   59.100   6.4036 0.4591713 8.806317 
1 1 1    6  -19   16 o   28.544   6.8535   11.830   5.0443   8.8291   6.8113   15.475   7.5069   25.070   8.6119   31.993   8.7381 -6.922392 12.26863 
1 1 1    6  -19   17 o   40.366   5.0969   22.533   5.2532   24.864   7.1610   19.816   7.7299   41.569   6.8339   36.229   8.3425 5.340641 10.78423 
1 1 1    6  -19   18 o   20.125   6.8181   5.5774   4.2678   4.9494   5.4609   6.5629   6.8410   20.167   7.6044   22.574   8.5114 -2.406893 11.41361 
1 1 1    6  -19   19 o   35.998   7.6509   19.636   6.9709   0.0000   0.0000   19.636   6.9709  ?   ?    35.998   7.6509 0.000000 7.650880 
1 1 1    6  -19   20 f   31.954   5.2150   14.519   4.2018   12.022   5.4410   18.208   6.6135   28.007   7.3474   34.475   7.5544 -6.467705 10.53817 
1 1 1    6  -19   21 o   42.262   4.2023   24.646   4.5764   28.126   6.2669   20.670   6.6989   44.343   5.5319   36.826   7.2235 7.516994 9.098390 
1 1 1    6  -19   22 o   20.221   6.3107   6.0841   3.6955   5.0161   4.9477   7.4317   5.5578   19.335   7.2487   22.157   7.7696 -2.821419 10.62597 
1 1 1    6  -19   23 o   11.416   5.1335  -0.9499   3.2028  -4.9197   4.2138   4.4809   4.9286   10.828   5.1907   18.575   7.1697 -7.746715 8.851449 
1 1 1    6  -19   24 o   29.909   5.1670   13.104   3.8900   9.6748   5.3345   16.998   5.6847   24.297   7.5819   32.915   6.8367 -8.618189 10.20910 
1 1 1    6  -18    0 o   43.322   6.1877   25.563   6.8017   22.703   8.9328   29.508   10.492   40.023   8.7872   45.646   9.1210 -5.622776 12.66520 
1 1 1    6  -18    1 o   45.263   5.9682   27.775   6.8826   21.278   9.0329   36.767   10.627   38.670   9.0968   51.459   8.1818 -12.78910 12.23491 
1 1 1    6  -18    2 o   38.104   6.7916   20.021   6.5104   25.239   8.7506   13.550   9.7435   42.470   8.1864   31.531   10.292 10.93962 13.15094 
1 1 1    6  -18    3 o   52.341   5.1595   36.671   6.9608   37.737   9.1321   35.192   10.754   52.643   6.8017   50.245   8.4984 2.398018 10.88509 
1 1 1    6  -18    4 o   52.125   5.0963   36.347   6.8487   38.087   9.1803   34.164   10.284   52.893   6.8038   49.589   8.2300 3.303741 10.67822 
1 1 1    6  -18    5 o  106.815   3.7542  150.218   10.472  166.322   14.851  134.288   14.770  112.013   5.0767  100.318   5.6609 11.69524 7.603869 
1 1 1    6  -18    6 o   82.438   4.0001   89.579   8.6117   87.176   11.692   92.429   12.733   80.788   5.5757   83.085   5.9065 -2.297516 8.122522 
1 1 1    6  -18    7 o   99.214   3.7908  129.633   9.8221  122.603   13.488  137.570   14.331   95.922   5.4066  101.619   5.4197 -5.697823 7.655333 
1 1 1    6  -18    8 o   64.502   5.7635   55.831   9.6063   58.063   10.837   47.644   20.753   65.584   6.4093   56.069   14.167 9.514645 15.54978 
1 1 1    6  -18    9 o   70.440   4.3043   65.778   7.8800   63.159   10.609   69.000   11.769   68.538   5.9874   71.528   6.3669 -2.990044 8.739968 
1 1 1    6  -18   10 o   26.776   7.4108   10.004   5.3580   7.8229   6.8791   13.369   8.5431   24.905   8.6490   30.958   9.5842 -6.052492 12.90972 
1 1 1    6  -18   11 o   55.966   4.7421   41.828   6.8658   53.496   9.8710   30.892   9.5560   62.924   6.0828   46.998   8.0769 15.92601 10.11119 
1 1 1    6  -18   12 o   61.523   4.4334   50.407   7.0753   52.219   9.7374   48.381   10.298   62.101   6.0822   59.512   6.7451 2.589592 9.082397 
1 1 1    6  -18   13 o   32.606   6.7883   14.907   5.5924   11.329   7.3152   19.940   8.6754   28.455   8.8785   37.131   9.0330 -8.675108 12.66579 
1 1 1    6  -18   14 o   96.407   3.7244  122.976   9.3768  121.183   13.160  124.825   13.364   94.913   5.3307   96.331   5.3331 -1.418739 7.540456 
1 1 1    6  -18   15 o   67.343   4.1444   60.556   7.2532   63.745   10.242   57.348   10.273   68.397   5.7886   64.674   6.1565 3.722801 8.450434 
1 1 1    6  -18   16 o   26.772   7.3364   10.308   5.2814   18.667   7.5196   2.1703   7.4195   35.723   8.2297   20.187   8.4321 15.53628 11.78256 
1 1 1    6  -18   17 o   45.637   4.9653   28.412   5.8223   27.672   8.2221   29.157   8.2460   43.922   7.4333   45.215   7.2267 -1.293026 10.36725 
1 1 1    6  -18   18 o   18.151   6.6356   3.9307   4.1000   6.5138   5.5449   0.8148   6.0898   22.127   7.7605   17.558   7.5002 4.568542 10.79252 
1 1 1    6  -18   19 o   57.511   4.0331   44.615   6.0190   36.944   8.0787   54.186   9.0239   51.223   6.1629   62.526   5.5851 -11.30334 8.317171 
1 1 1    6  -18   20 o   29.746   5.9464   12.738   4.4577   14.562   6.4340   11.054   6.1820   30.916   7.9304   26.978   8.1144 3.937737 11.34611 
1 1 1    6  -18   21 o   13.072   5.6888  -0.1310   3.6313  -2.8332   4.6177   4.2477   5.8782   12.821   5.9161   19.659   7.7590 -6.837399 9.757173 
1 1 1    6  -18   22 o   32.378   5.0372   14.850   4.1207   14.031   5.3279   16.069   6.5007   30.503   6.8553   32.094   7.8263 -1.591505 10.40411 
1 1 1    6  -18   23 o   33.566   4.9358   15.999   4.1975   10.043   5.4444   24.728   6.5907   25.293   7.6166   40.867   6.3842 -15.57406 9.938328 
1 1 1    6  -18   24 o   43.043   4.3075   25.878   4.7769   26.913   6.3883   24.566   7.1946   42.766   5.8751   39.768   7.1922 2.998325 9.286828 
1 1 1    6  -18   25 o   30.075   5.3861   13.319   4.0750   10.758   5.4781   16.492   6.0972   25.639   7.6220   32.011   7.4358 -6.371351 10.64823 
1 1 1    6  -17    0 o   35.740   6.8745   17.609   6.1834   19.065   8.1958   15.685   9.4211   36.829   8.6658   33.542   10.001 3.286930 13.23313 
1 1 1    6  -17    1 o   59.951   4.7063   47.712   7.3091   46.435   9.8121   49.303   10.955   58.701   6.5103   60.341   7.0872 -1.639740 9.623561 
1 1 1    6  -17    2 o   55.178   4.7784   40.474   6.8177   43.078   9.0621   37.078   10.349   56.598   6.2344   52.003   7.8661 4.595127 10.03710 
1 1 1    6  -17    3 o  106.481   3.6676  148.977   10.199  150.071   13.999  147.740   14.889  106.579   5.0295  105.516   5.4216 1.063461 7.395249 
1 1 1    6  -17    4 o   83.070   3.9087   90.743   8.4795   90.142   11.547   91.445   12.492   82.363   5.3983   82.846   5.8107 -0.4827881 7.931327 
1 1 1    6  -17    5 o   67.809   4.1464   60.739   7.3074   66.573   10.184   54.548   10.492   70.688   5.5614   63.732   6.3897 6.956276 8.470947 
1 1 1    6  -17    6 o   71.124   4.0319   66.766   7.4582   63.672   10.159   70.383   10.985   69.087   5.6810   72.616   5.8418 -3.529373 8.148611 
1 1 1    6  -17    7 o   73.909   4.0583   72.100   7.8031   74.945   10.532   68.637   11.619   75.051   5.4096   71.572   6.2797 3.478973 8.288487 
1 1 1    6  -17    8 o   46.626   5.3618   29.148   6.4100   36.928   8.7059   19.938   9.4728   52.259   6.5210   37.532   9.6200 14.72678 11.62187 
1 1 1    6  -17    9 o   25.107   8.9526   7.5229   7.4059   21.320   14.689   2.8205   8.5756   39.027   12.631   22.423   9.1859 16.60410 15.61783 
1 1 1    6  -17   10 o   64.923   4.1709   55.772   7.0343   57.561   9.6871   53.776   10.231   65.589   5.7125   63.220   6.2800 2.368942 8.489475 
1 1 1    6  -17   11 o  134.852   3.5868  239.150   12.632  220.683   17.103  261.312   18.737  129.083   5.0735  140.451   5.1083 -11.36734 7.199615 
1 1 1    6  -17   12 o   43.595   5.2212   25.552   5.8260   19.943   7.7681   32.763   8.8081   37.690   8.1309   48.915   7.1029 -11.22440 10.79637 
1 1 1    6  -17   13 o   47.137   4.9174   29.762   5.9641   29.220   8.3290   30.333   8.5441   46.070   7.1548   46.942   7.1994 -0.8713150 10.15003 
1 1 1    6  -17   14 o   44.367   5.0316   26.472   5.7267   25.859   8.0258   27.108   8.1739   43.149   7.3881   44.219   7.3353 -1.070099 10.41110 
1 1 1    6  -17   15 o   30.086   6.6575   12.680   5.0924   19.466   7.1715   5.7780   7.2324   37.149   7.6470   23.157   8.7466 13.99180 11.61809 
1 1 1    6  -17   16 o   44.870   4.9779   27.198   5.7348   34.928   8.2244   19.884   8.0006   50.417   6.3898   37.150   8.4386 13.26741 10.58487 
1 1 1    6  -17   17 o   76.895   3.7298   78.382   7.4900   78.000   10.721   78.746   10.468   75.892   5.4456   76.335   5.2837 -0.4435120 7.587589 
1 1 1    6  -17   18 o   36.145   5.5211   18.058   5.0463   22.908   7.3933   13.828   6.9047   40.053   7.3387   30.697   8.3787 9.355766 11.13820 
1 1 1    6  -17   19 f   34.085   5.6076   16.190   4.8179   15.817   6.7629   16.573   6.8653   32.784   7.9754   33.577   7.9520 -0.7931633 11.26244 
1 1 1    6  -17   20 o   44.210   4.4566   26.570   5.0751   32.145   7.4774   21.809   6.9107   47.886   6.1193   38.870   7.0683 9.016174 9.349141 
1 1 1    6  -17   21 o   17.520   6.4697   3.6613   3.9123   5.7865   5.2580   1.0255   5.8557   20.960   7.5360   17.254   7.3619 3.706884 10.53517 
1 1 1    6  -17   22 o   35.745   4.8526   17.800   4.4127   9.1433   5.5138   33.222   7.3596   24.695   7.7086   48.338   5.9561 -23.64283 9.741557 
1 1 1    6  -17   23 o   16.812   6.0999   3.5718   3.4552   1.9400   4.3548   6.3447   5.6768   15.957   6.5425   21.428   7.8119 -5.471366 10.18972 
1 1 1    6  -17   24 o   22.342   6.0051   7.4193   3.5791   12.343   4.8380   1.4668   5.3195   28.584   6.6125   16.567   7.0415 12.01738 9.659623 
1 1 1    6  -17   25 o   12.744   5.4884   0.3117   3.3098  -5.6378   4.5295   7.1281   4.8483   11.074   5.3275   21.617   7.2673 -10.54318 9.010856 
1 1 1    6  -17   26 o   9.7706   4.6305  -3.2056   3.1609  -0.9994   4.2419  -5.9604   4.7400   13.103   5.8985   11.222   5.4115 1.881140 8.004793 
1 1 1    6  -16    0 o  150.077   3.5344  295.651   13.852  305.952   19.395  284.923   19.791  152.309   4.8761  146.894   5.1591 5.414719 7.098741 
1 1 1    6  -16    1 o   67.275   4.1926   59.755   7.3293   64.533   9.9890   54.182   10.787   69.647   5.5377   63.521   6.5992 6.125557 8.614802 
1 1 1    6  -16    2 o  160.393   3.5438  337.647   14.844  328.954   20.230  347.787   21.848  157.945   4.9045  162.321   5.1540 -4.375748 7.114653 
1 1 1    6  -16    3 o   46.214   5.1669   28.528   6.1292   22.396   7.9126   37.726   9.6913   40.276   7.8045   52.738   7.2267 -12.46128 10.63655 
1 1 1    6  -16    4 o   98.645   3.6313  127.736   9.3547  148.047   13.401  108.433   13.064  105.981   4.8420   90.402   5.5607 15.57897 7.373334 
1 1 1    6  -16    5 o   76.907   3.8160   77.683   7.6642   77.171   10.366   78.300   11.383   76.285   5.2349   76.730   5.7219 -0.4454727 7.755258 
1 1 1    6  -16    6 o   61.859   4.2159   50.551   6.7699   47.540   9.1648   54.167   10.044   59.629   5.9654   63.650   6.1177 -4.021133 8.544717 
1 1 1    6  -16    7 o   48.038   4.6557   30.675   5.7674   37.489   7.7131   22.033   8.6860   52.948   5.6660   39.759   8.6144 13.18872 10.31072 
1 1 1    6  -16    8 o  110.700   3.4447  160.793   9.9585  159.574   13.791  162.122   14.395  110.029   4.7996  110.866   4.9718 -0.8372574 6.910478 
1 1 1    6  -16    9 o   54.130   6.3812   39.418   8.8473   39.418   8.8473   0.0000   0.0000   54.130   6.3812  ?   ?  0.000000 6.381204 
1 1 1    6  -16   10 o  120.168   3.4939  189.550   10.965  184.601   15.308  194.763   15.712  118.276   4.9560  121.489   4.9523 -3.212776 7.006224 
1 1 1    6  -16   11 o   29.175   6.9639   11.802   5.2324   19.975   7.3092   3.2109   7.4936   37.977   7.6346   21.614   8.6841 16.36303 11.56286 
1 1 1    6  -16   12 o   24.861   7.2502   8.4440   4.9973   9.2429   6.5902   7.3630   7.6657   26.374   8.4522   25.169   9.0928 1.205494 12.41444 
1 1 1    6  -16   13 o   78.239   3.7180   80.505   7.5968   73.652   10.473   88.114   11.036   74.346   5.4319   81.413   5.2180 -7.066360 7.532088 
1 1 1    6  -16   14 f   40.986   5.3557   22.639   5.5954   29.321   8.2994   17.070   7.5762   46.262   7.0960   34.816   8.4239 11.44629 11.01429 
1 1 1    6  -16   15 o  157.278   3.5381  325.481   14.532  340.996   21.167  311.646   19.987  160.347   5.0548  153.320   4.9918 7.026489 7.104160 
1 1 1    6  -16   16 o   90.540   3.6816  108.039   8.7051  123.401   12.941   95.343   11.765   96.201   5.1699   84.458   5.3617 11.74277 7.448192 
1 1 1    6  -16   17 o   37.375   5.5474   19.067   5.2503   24.812   7.8891   14.500   7.0343   42.108   7.4465   31.853   8.3531 10.25501 11.19038 
1 1 1    6  -16   18 o   73.416   3.8143   71.571   7.2879   76.699   10.780   67.255   9.8903   75.336   5.5179   70.570   5.4077 4.766212 7.725945 
1 1 1    6  -16   19 o   42.238   4.8470   24.204   5.2497   23.571   7.6942   24.756   7.1808   40.658   7.5234   42.009   6.7760 -1.350491 10.12499 
1 1 1    6  -16   20 o   36.609   5.0110   18.374   4.6651   23.493   6.7771   13.764   6.4312   40.846   6.5765   30.652   7.9624 10.19408 10.32718 
1 1 1    6  -16   21 o   33.824   5.2621   15.882   4.4970   18.325   6.2587   13.274   6.4658   35.666   6.9693   29.900   8.0860 5.766336 10.67492 
1 1 1    6  -16   22 o   11.446   5.3101  -2.8747   3.7943  -3.1799   5.1396  -2.5090   5.6251   13.580   6.2576   14.692   6.6849 -1.111598 9.156663 
1 1 1    6  -16   23 f   13.796   5.8253   0.6685   3.6016   4.0782   4.8358  -3.5785   5.3971   18.732   7.1336   13.679   6.3413 5.052966 9.544648 
1 1 1    6  -16   24 f   72.774   5.0959   73.746   9.6237   0.0000   0.0000   73.746   9.6237  ?   ?    72.774   5.0959 0.000000 5.095893 
1 1 1    6  -16   25 o   14.118   5.7795   1.4485   3.3916   1.1967   4.6130   1.7447   5.0035   15.526   6.5762   16.451   6.9017 -0.9247370 9.533090 
1 1 1    6  -16   26 o   39.994   4.3585   22.348   4.4785   21.675   6.1813   23.092   6.4977   37.979   6.4639   39.122   6.5942 -1.143520 9.233945 
1 1 1    6  -16   27 o   43.761   4.0105   26.570   4.5323   26.627   6.4835   26.515   6.3383   42.318   6.0378   42.348   5.8908 -0.2949142E-01 8.435452 
1 1 1    6  -15    0 o  109.356   3.3954  156.822   9.6969  163.834   13.429  149.183   14.016  111.574   4.6089  106.386   5.0449 5.187920 6.833242 
1 1 1    6  -15    1 o  116.278   3.3517  177.270   10.178  177.413   14.119  177.116   14.685  116.104   4.6565  115.968   4.8490 0.1358643 6.722796 
1 1 1    6  -15    2 o   15.391   6.5676  -0.0259   4.6608   2.5438   6.3269  -3.0751   6.8920   19.834   7.9758   16.803   7.5454 3.031036 10.97937 
1 1 1    6  -15    3 o   27.320   6.8944   10.292   4.9191   8.7050   6.5433   12.354   7.4596   25.889   8.4335   30.075   8.8830 -4.185507 12.24877 
1 1 1    6  -15    4 o  159.256   3.4310  332.561   14.269  322.690   19.441  344.091   21.010  156.575   4.7545  161.622   4.9778 -5.046936 6.883592 
1 1 1    6  -15    5 o   93.234   3.4668  113.988   8.4410  114.965   11.774  112.954   12.108   93.321   4.8477   92.459   5.0334 0.8611603 6.988277 
1 1 1    6  -15    6 o   81.910   3.5381   87.998   7.5683   90.703   10.562   85.143   10.851   82.849   4.9032   80.199   5.2090 2.650261 7.153667 
1 1 1    6  -15    7 o   58.788   5.3746   45.966   8.1600   47.793   11.637   44.198   11.446   59.409   7.6801   57.037   7.8960 2.371372 11.01502 
1 1 1    6  -15   20 o   54.430   5.2990   40.203   7.4367   37.323   10.119   43.585   10.966   51.332   7.7936   55.552   7.7715 -4.219219 11.00618 
1 1 1    6  -15   21 o   62.103   3.8860   51.510   6.2708   41.188   8.4980   63.848   9.2913   54.622   6.0595   68.572   5.2278 -13.95020 8.002953 
1 1 1    6  -15   22 o   47.424   4.0938   30.298   5.0204   33.859   6.9050   26.305   7.3124   49.603   5.4185   43.062   6.7221 6.541924 8.634048 
1 1 1    6  -15   23 o   70.845   3.5103   66.975   6.4944   68.273   9.1621   65.665   9.2072   70.598   5.0018   69.144   5.1356 1.454628 7.168832 
1 1 1    6  -15   24 o   76.757   4.9816   81.181   9.9318   0.0000   0.0000   81.181   9.9318  ?   ?    76.757   4.9816 0.000000 4.981592 
1 1 1    6  -15   25 o   17.477   5.9279   4.1495   3.2261   5.0193   4.2450   2.9602   4.9637   19.246   6.7869   17.624   7.0725 1.621410 9.802136 
1 1 1    6  -15   26 o   47.480   5.7908   32.490   7.0316   0.0000   0.0000   32.490   7.0316  ?   ?    47.480   5.7908 0.000000 5.790792 
1 1 1    6  -15   27 o   18.849   6.0834   5.2041   3.4093   3.7657   4.3528   7.4868   5.4835   17.530   6.7459   22.113   7.7196 -4.583349 10.25178 
1 1 1    6  -15   28 o   14.836   5.8364   2.3215   3.3158   1.3704   4.6424   3.3121   4.7377   15.468   6.5764   17.298   6.9209 -1.829765 9.547104 
1 1 1    6  -14    0 o  111.483   4.9493  163.538   14.410   0.0000   0.0000  163.538   14.410  ?   ?   111.483   4.9493 0.000000 4.949316 
1 1 1    6  -14    5 o   56.762   4.3608   42.558   6.4148   52.759   9.3320   33.421   8.8323   62.998   5.7350   49.760   6.9895 13.23827 9.041143 
1 1 1    6  -14    6 o   95.891   3.3320  120.474   8.3440  126.942   11.852  114.119   11.749   98.278   4.6179   93.026   4.8530 5.251236 6.698974 
1 1 1    6  -14    7 o   60.242   3.7814   47.786   5.9189   40.437   8.0234   56.561   8.7672   55.092   5.6570   65.340   5.1804 -10.24847 7.670596 
1 1 1    6  -14    8 f  113.663   3.2171  169.264   9.5495  160.061   13.165  179.481   13.872  110.342   4.5687  116.849   4.5460 -6.506310 6.445116 
1 1 1    6  -14    9 o  174.480   3.4372  399.077   15.662  408.071   22.472  390.581   21.840  176.085   4.8868  172.279   4.8543 3.805939 6.888018 
1 1 1    6  -14   10 o   40.464   7.1574   22.365   7.2867   22.365   7.2867   0.0000   0.0000   40.464   7.1574  ?   ?  0.000000 7.157439 
1 1 1    6  -14   11 o   87.500   3.3473  100.365   7.6488  122.274   11.727   84.145   10.090   96.404   4.6581   79.801   4.8651 16.60290 6.735443 
1 1 1    6  -14   12 o   63.787   3.6784   53.562   6.1015   55.405   9.0112   52.002   8.2914   64.585   5.3919   62.611   5.1156 1.973984 7.432488 
1 1 1    6  -14   13 o   42.858   4.5143   24.428   4.9767   22.421   7.0057   26.472   7.0708   40.554   6.8596   44.279   6.2917 -3.725548 9.308064 
1 1 1    6  -14   14 o   34.872   5.1839   16.384   4.5773   10.244   6.1887   23.799   6.8010   27.420   8.0887   41.896   6.4206 -14.47557 10.32722 
1 1 1    6  -14   15 o   76.350   3.5144   76.519   7.0073   83.572   10.286   70.410   9.5724   79.429   4.9838   72.864   5.0620 6.565552 7.103600 
1 1 1    6  -14   16 o  104.435   3.3830  143.190   9.2265  138.095   12.853  148.605   13.252  102.277   4.8122  106.105   4.7825 -3.827675 6.784518 
1 1 1    6  -14   17 o   57.547   3.9039   43.778   5.8324   41.406   8.0284   46.429   8.4871   55.595   5.6062   58.907   5.5836 -3.311859 7.912441 
1 1 1    6  -14   18 o   85.825   3.5353   96.894   7.9237   93.436   11.428  100.095   10.996   83.752   5.2516   86.814   4.8697 -3.061745 7.161930 
1 1 1    6  -14   19 o  115.022   5.4511  176.366   16.374  188.520   24.570  166.654   21.963  117.258   8.0726  110.483   7.6592 6.774620 11.12791 
1 1 1    6  -14   24 o   40.839   5.4868   23.289   5.7038   20.525   7.5259   27.019   8.7430   37.005   8.0192   42.504   8.1734 -5.498653 11.45040 
1 1 1    6  -14   25 o   53.482   3.7336   38.613   5.1819   39.628   7.3259   37.597   7.3307   53.298   5.3349   51.798   5.5036 1.500153 7.664856 
1 1 1    6  -14   26 o   36.635   4.3965   18.560   4.1223   16.196   5.4571   21.702   6.2910   33.116   6.5420   38.491   6.4893 -5.374847 9.214616 
1 1 1    6  -14   27 o   31.170   4.9117   13.815   3.8658   13.166   5.0185   14.762   6.0624   29.460   6.6773   30.645   7.6098 -1.185726 10.12404 
1 1 1    6  -14   28 o   22.529   5.9895   7.6554   3.5847   9.7013   4.9625   5.4230   5.1837   24.802   7.2225   19.797   7.4200 5.005400 10.35474 
1 1 1    6  -13    0 o  104.287   3.2575  142.411   8.8717  143.687   12.164  140.960   12.967  104.627   4.4519  103.586   4.7935 1.040359 6.541946 
1 1 1    6  -13    1 o   66.282   3.6607   57.738   6.3120   57.678   8.5363   57.811   9.3756   66.067   4.9843   66.061   5.4841 0.5836487E-02 7.410719 
1 1 1    6  -13    2 o  135.755   3.2758  241.298   11.614  249.606   16.292  232.714   16.560  137.902   4.5238  133.117   4.7636 4.785477 6.569327 
1 1 1    6  -13    3 o   68.034   3.6141   60.809   6.3982   55.197   8.7019   67.414   9.4399   64.591   5.2029   71.441   5.0931 -6.849823 7.280818 
1 1 1    6  -13    4 o  122.948   3.2046  197.900   10.289  200.547   14.473  195.195   14.631  123.613   4.4833  121.937   4.5946 1.676193 6.419526 
1 1 1    6  -13    5 o   47.912   6.1290   30.744   7.4929   0.0000   0.0000   30.744   7.4929  ?   ?    47.912   6.1290 0.000000 6.128954 
1 1 1    6  -13    6 o   75.298   3.3982   74.262   6.6824   78.848   9.5797   69.916   9.3260   77.330   4.7669   72.774   4.9363 4.556076 6.862229 
1 1 1    6  -13    7 f   39.456   4.8837   20.766   4.9246   23.786   6.9639   17.744   6.9650   41.949   6.5728   35.915   7.6596 6.033257 10.09313 
1 1 1    6  -13    8 o   57.212   3.7096   43.083   5.5126   51.148   8.0417   35.933   7.5716   62.174   4.9949   51.925   5.6761 10.24899 7.560869 
1 1 1    6  -13    9 o  205.506   3.6226  553.543   19.442  559.992   27.814  547.382   27.186  206.300   5.1627  203.982   5.1035 2.318146 7.259393 
1 1 1    6  -13   10 o  120.918   3.2315  191.519   10.205  215.802   15.296  172.046   13.698  128.154   4.5705  114.424   4.5841 13.72972 6.473321 
1 1 1    6  -13   11 o  175.047   4.0389  402.167   18.464  377.869   32.077  414.205   22.579  168.706   7.2807  177.440   4.8725 -8.734039 8.760697 
1 1 1    6  -13   12 o   95.267   3.2780  118.926   8.1553  131.507   11.990  108.095   11.125  100.012   4.5907   90.535   4.7218 9.476959 6.585543 
1 1 1    6  -13   13 o   37.002   4.9355   18.336   4.6503   20.143   6.6623   16.619   6.4939   38.410   6.8952   34.721   7.3888 3.689621 10.10628 
1 1 1    6  -13   14 o  235.944   3.9198  730.858   24.153  752.690   35.031  711.074   33.347  238.764   5.6180  232.122   5.5010 6.641785 7.862782 
1 1 1    6  -13   15 o   31.369   5.8933   13.425   4.6506   15.899   6.5351   10.886   6.6195   33.892   7.5740   28.276   8.3722 5.616301 11.28984 
1 1 1    6  -13   16 o  214.932   3.7521  606.631   21.061  618.909   30.356  595.235   29.244  216.456   5.3700  212.319   5.2742 4.136948 7.526866 
1 1 1    6  -13   17 o   47.134   4.3462   29.499   5.2896   20.289   7.1140   40.887   7.9105   38.344   7.3720   55.308   5.5517 -16.96332 9.228595 
1 1 1    6  -13   18 o   40.799   4.5611   22.225   4.7767   22.216   6.7426   22.233   6.7679   40.315   6.6352   40.324   6.6592 -0.9845734E-02 9.400556 
1 1 1    6  -13   19 o  142.893   3.3726  268.367   12.586  275.666   18.245  261.740   17.384  144.324   4.8406  140.673   4.7320 3.650970 6.769272 
1 1 1    6  -13   20 o   46.096   4.2920   28.335   5.1074   21.374   7.2014   35.379   7.2446   39.166   7.3095   51.240   5.5000 -12.07403 9.147632 
1 1 1    6  -13   21 o   71.331   3.4940   67.161   6.5088   79.270   9.6654   57.113   8.8043   76.977   4.8325   65.157   5.2179 11.82024 7.111944 
1 1 1    6  -13   22 o  112.644   3.3080  167.631   9.7312  168.167   13.899  167.116   13.629  112.137   4.7461  111.830   4.6667 0.3069153 6.656115 
1 1 1    6  -13   26 o   63.236   4.6469   54.928   7.6202   57.252   10.427   52.266   11.163   63.204   6.4059   59.576   7.3296 3.627670 9.734406 
1 1 1    6  -13   27 o   19.338   5.9598   5.3942   3.3077   7.8032   4.3695   2.1607   5.0622   22.837   6.8113   16.949   7.0125 5.887739 9.775964 
1 1 1    6  -13   28 o   26.614   5.5899   10.406   3.7616   12.867   5.3231   7.9521   5.3164   28.786   7.1203   22.758   7.6102 6.027811 10.42179 
1 1 1    6  -13   29 o   19.577   6.0938   5.7003   3.4484   3.8588   5.0089   7.3595   4.7545   18.120   7.1590   21.872   7.1920 -3.751799 10.14771 
1 1 1    6  -12    0 o  235.946   3.7982  728.995   23.404  700.574   31.601  763.519   34.830  231.006   5.2383  241.086   5.5320 -10.07983 7.618593 
1 1 1    6  -12    2 o  177.418   3.3880  411.907   15.698  404.487   21.649  420.133   22.795  175.635   4.7199  178.974   4.8771 -3.339355 6.787008 
1 1 1    6  -12    3 o  144.143   3.2263  271.836   12.145  267.033   16.736  277.179   17.652  142.733   4.4898  145.399   4.6488 -2.666351 6.462946 
1 1 1    6  -12    4 o  196.418   3.5070  504.962   17.989  525.910   26.004  485.739   24.912  200.210   4.9736  192.414   4.9576 7.795303 7.022396 
1 1 1    6  -12    5 o   57.590   3.7454   43.612   5.6025   42.606   7.9139   44.623   7.9323   56.702   5.4100   58.059   5.2897 -1.356743 7.566300 
1 1 1    6  -12    6 o  107.793   3.1435  152.038   8.8489  152.553   12.529  151.525   12.499  107.862   4.4480  107.498   4.4523 0.3642807 6.293495 
1 1 1    6  -12    7 o   89.505   3.1883  104.846   7.4525  110.842   10.791   99.378   10.305   91.926   4.4949   86.920   4.5555 5.006203 6.399768 
1 1 1    6  -12    8 o   36.142   5.0048   17.479   4.5970   23.621   6.8152   12.351   6.2268   41.854   6.4417   29.991   7.8564 11.86316 10.15969 
1 1 1    6  -12    9 o  148.341   3.2210  288.091   12.478  286.345   17.561  289.872   17.734  147.698   4.5528  148.602   4.5696 -0.9037933 6.450522 
1 1 1    6  -12   10 o   93.930   3.2237  115.522   7.9078  119.954   11.318  111.296   11.053   95.586   4.5341   92.065   4.5972 3.521179 6.456918 
1 1 1    6  -12   11 o  120.650   3.8751  190.861   12.210  196.370   14.578  177.918   22.345  122.280   4.5651  115.618   7.4401 6.662201 8.728981 
1 1 1    6  -12   12 o   49.443   4.0166   32.281   5.1414   27.733   7.1152   37.250   7.4377   45.433   6.1552   52.905   5.4619 -7.471828 8.229139 
1 1 1    6  -12   13 o   29.674   5.6183   11.985   4.1945   12.880   6.0127   11.136   5.8544   30.545   7.5749   28.467   7.6923 2.077400 10.79584 
1 1 1    6  -12   14 o   98.638   3.1726  127.457   8.1726  130.361   11.721  124.711   11.401   99.590   4.5067   97.412   4.4817 2.178535 6.355770 
1 1 1    6  -12   15 o   44.635   4.1345   26.385   4.7646   34.739   7.0544   19.377   6.4610   51.057   5.3712   37.671   6.8184 13.38621 8.679885 
1 1 1    6  -12   16 o   55.192   3.8466   40.177   5.5097   42.519   7.9966   38.061   7.6021   56.503   5.4886   53.422   5.5290 3.080379 7.790680 
1 1 1    6  -12   17 o   72.546   3.3753   69.028   6.3948   63.005   8.8440   75.627   9.2573   68.962   4.9435   75.633   4.7102 -6.671478 6.828195 
1 1 1    6  -12   18 o   73.662   3.4265   71.222   6.5916   66.200   9.1416   76.660   9.5134   70.643   4.9872   76.084   4.8127 -5.440659 6.930654 
1 1 1    6  -12   19 o  122.246   3.2849  196.170   10.487  198.945   15.053  193.554   14.618  122.770   4.6950  121.115   4.6217 1.654442 6.588122 
1 1 1    6  -12   20 o   52.301   3.9426   36.239   5.3454   36.704   7.5928   35.782   7.5268   52.247   5.6549   51.572   5.6829 0.6750793 8.017099 
1 1 1    6  -12   21 o   76.395   3.4094   76.845   6.8021   71.747   9.4101   82.425   9.8437   73.325   4.9430   78.655   4.8154 -5.330750 6.900809 
1 1 1    6  -12   22 o   41.604   4.3718   23.240   4.6789   22.554   6.5255   23.966   6.7124   40.360   6.4051   41.640   6.3757 -1.279385 9.037383 
1 1 1    6  -12   23 o   45.791   4.0331   28.080   4.7737   28.160   6.7102   27.998   6.7928   45.267   5.8104   45.097   5.9101 0.1700592 8.287899 
1 1 1    6  -12   24 o   14.082   5.8356   0.9171   3.5134  -0.5986   4.7826   2.6940   5.1784   14.821   6.4871   18.083   7.2353 -3.262147 9.717622 
1 1 1    6  -12   27 f   82.112   4.5659   92.442   9.7524   92.968   13.194   91.808   14.480   80.630   6.3163   79.271   7.0686 1.358261 9.479473 
1 1 1    6  -12   28 o   30.592   5.0173   13.323   3.8694   10.162   5.1946   17.263   5.7996   25.619   7.3692   33.858   6.7953 -8.238997 10.02401 
1 1 1    6  -12   29 o   35.300   4.6574   17.600   4.1886   15.730   5.8103   19.623   6.0437   31.781   7.1710   35.976   6.6786 -4.194597 9.799343 
1 1 1    6  -11    0 o   53.816   4.1951   38.138   5.8493   31.327   7.9061   46.375   8.6943   48.428   6.4088   59.191   5.6948 -10.76358 8.573398 
1 1 1    6  -11    1 o  139.395   3.1656  254.067   11.524  255.166   16.062  252.901   16.543  139.607   4.4056  138.973   4.5582 0.6340179 6.339255 
1 1 1    6  -11    2 f   52.396   4.0522   36.141   5.5016   38.589   7.5917   33.433   7.9841   53.981   5.4602   50.089   6.2389 3.892693 8.290875 
1 1 1    6  -11    3 o  106.241   3.1791  147.587   8.8205  153.085   12.496  142.128   12.452  108.132   4.4252  104.181   4.5767 3.951073 6.366178 
1 1 1    6  -11    4 o  350.848   4.8620  1612.66   44.548  1631.90   63.706  1594.26   62.319  352.335   6.9236  348.272   6.8518 4.062805 9.740812 
1 1 1    6  -11    5 o  188.045   3.4225  462.529   16.808  465.559   23.922  459.575   23.620  188.495   4.8596  187.284   4.8294 1.211304 6.851160 
1 1 1    6  -11    6 o   98.450   4.4771  126.960   11.511  126.960   11.511   0.0000   0.0000   98.450   4.4771  ?   ?  0.000000 4.477113 
1 1 1    6  -11    7 o   91.424   3.1298  109.324   7.4727  104.940   10.470  113.875   10.669   89.381   4.4999   93.233   4.3818 -3.852196 6.280833 
1 1 1    6  -11    8 o  186.232   3.3910  453.852   16.492  485.344   24.569  428.023   22.250  192.361   4.8908  180.673   4.7157 11.68747 6.793911 
1 1 1    6  -11    9 o  115.688   3.1066  175.112   9.3858  168.296   13.041  182.437   13.519  113.300   4.4073  117.966   4.3884 -4.666107 6.219504 
1 1 1    6  -11   10 o   41.013   4.1996   22.280   4.4346   20.848   6.2360   23.745   6.3075   39.304   6.2873   42.076   5.9026 -2.771950 8.623871 
1 1 1    6  -11   11 o   23.965   6.2135   7.8528   3.9212   13.534   5.6625   2.6187   5.4353   31.390   7.0766   18.861   7.4557 12.52887 10.27937 
1 1 1    6  -11   12 o   61.293   3.5041   49.373   5.5857   48.700   7.9853   50.017   7.8163   60.656   5.0880   61.505   4.9071 -0.8484993 7.068799 
1 1 1    6  -11   13 o  148.495   3.2363  288.771   12.550  294.398   18.039  283.492   17.472  149.709   4.6139  146.921   4.5537 2.787918 6.482628 
1 1 1    6  -11   14 o   52.324   3.6985   36.073   5.0213   32.350   7.1140   39.768   7.0884   49.230   5.6349   54.757   5.0125 -5.527847 7.541695 
1 1 1    6  -11   15 o   12.892   5.4887  -0.0005   3.2416   1.1295   4.7445  -0.9898   4.4393   16.524   6.8083   14.270   6.2479 2.253792 9.240633 
1 1 1    6  -11   16 f   38.707   4.4409   19.944   4.4078   25.467   6.6922   15.712   5.8578   43.498   6.0555   33.837   6.8638 9.661163 9.153213 
1 1 1    6  -11   17 o   51.082   3.7222   34.417   4.9314   33.333   6.8165   35.609   7.1431   50.007   5.3005   51.690   5.3699 -1.683796 7.545253 
1 1 1    6  -11   18 o   14.473   5.8727   1.1481   3.4637   0.4155   4.6447   2.0660   5.1989   15.722   6.6256   17.980   7.2301 -2.258322 9.806762 
1 1 1    6  -11   19 o   94.408   3.2736  116.936   8.0710  120.626   11.801  113.692   11.063   95.640   4.7247   92.882   4.5610 2.758141 6.566968 
1 1 1    6  -11   20 o   84.296   3.3288   93.306   7.3280  104.469   10.954   84.262   9.8593   88.819   4.7395   79.738   4.7563 9.081673 6.714552 
1 1 1    6  -11   21 o   43.676   4.2043   25.399   4.7361   28.775   6.8065   22.230   6.5944   46.143   5.7748   40.282   6.4890 5.861778 8.686515 
1 1 1    6  -11   22 o  101.331   3.2938  135.209   8.7165  125.418   12.192  145.446   12.467   97.135   4.8061  104.696   4.5596 -7.561096 6.624856 
1 1 1    6  -11   23 o   87.135   3.2738  100.185   7.4496   95.544   10.393  105.090   10.684   84.491   4.7289   88.668   4.6301 -4.176353 6.618178 
1 1 1    6  -11   24 o   26.708   5.3966   9.9502   3.6345   12.924   5.2074   7.1257   5.0751   30.110   6.7850   22.825   7.4270 7.285627 10.05961 
1 1 1    6  -11   25 o   21.521   6.2325   6.5442   3.7045   7.2563   5.2242   5.8241   5.2537   22.883   7.5396   21.263   7.5447 1.620123 10.66627 
1 1 1    6  -11   28 o   8.3866   4.0640  -4.2989   2.7550  -3.9146   3.6419  -4.8130   4.2125   10.447   4.9567   11.038   5.2634 -0.5904541 7.229957 
1 1 1    6  -11   29 o   37.474   4.4396   19.616   4.2602   23.543   6.1272   15.941   5.9275   40.063   6.0444   32.064   7.2489 7.998222 9.438288 
1 1 1    6  -11   30 o   46.846   4.0591   30.351   4.9168   29.051   6.8903   31.699   7.0184   44.330   6.1146   46.496   5.9138 -2.166496 8.506541 
1 1 1    6  -10    0 o   86.411   3.2236   97.598   7.2746   90.691   9.8228  105.988   10.826   83.133   4.5416   89.883   4.6277 -6.749603 6.483971 
1 1 1    6  -10    1 o  326.723   4.5847  1396.63   39.119  1438.77   56.934  1358.94   53.840  331.269   6.5810  321.983   6.4029 9.286926 9.181905 
1 1 1    6  -10    2 o   71.265   3.4744   66.391   6.4663   61.404   8.8998   71.966   9.4110   68.311   5.0240   73.995   4.8978 -5.683769 7.016352 
1 1 1    6  -10    3 o  468.610   6.1058  2877.57   74.722  2884.76  105.948  2870.46  105.400  468.357   8.6621  467.203   8.6386 1.153381 12.23344 
1 1 1    6  -10    4 o  181.894   4.7369  432.979   22.501  432.979   22.501   0.0000   0.0000  181.894   4.7369  ?   ?  0.000000 4.736939 
1 1 1    6  -10    5 f  163.520   3.2217  349.529   13.758  339.634   19.034  360.356   19.909  161.102   4.5241  165.939   4.5942 -4.836411 6.447813 
1 1 1    6  -10    6 o  282.877   4.1589  1046.96   30.723  1037.92   43.043  1056.35   43.867  281.377   5.8576  283.853   5.9177 -2.475922 8.326467 
1 1 1    6  -10    7 o   89.539   4.3869  104.944   10.258  104.944   10.258   0.0000   0.0000   89.539   4.3869  ?   ?  0.000000 4.386897 
1 1 1    6  -10    8 o   15.726   6.1266   1.9727   3.6247   0.3603   5.1425   3.5647   5.1098   16.547   6.9724   19.434   7.3492 -2.886597 10.13042 
1 1 1    6  -10    9 o   46.727   3.8225   28.768   4.6237   35.594   6.7051   22.579   6.3846   51.865   5.0128   41.012   6.1508 10.85332 7.934742 
1 1 1    6  -10   10 o   92.943   3.0323  112.989   7.3600  117.755   10.642  108.619   10.190   94.801   4.2983   91.050   4.2857 3.751099 6.069810 
1 1 1    6  -10   11 o   67.375   3.2354   59.404   5.6927   63.170   8.2413   55.967   7.8728   69.251   4.5829   65.155   4.6575 4.095634 6.534155 
1 1 1    6  -10   12 o  106.974   3.5122  149.859   9.8118  161.535   17.478  144.485   11.857  110.581   6.0754  104.960   4.3255 5.621559 7.457904 
1 1 1    6  -10   13 o   68.720   3.2256   61.826   5.7887   55.223   8.0282   68.976   8.3546   64.671   4.7875   72.366   4.4422 -7.695427 6.530994 
1 1 1    6  -10   14 o  130.080   3.0876  221.517   10.489  241.142   15.606  205.348   14.165  135.539   4.4090  125.086   4.3363 10.45248 6.184062 
1 1 1    6  -10   15 o   81.086   4.4828   86.616   9.4558   86.616   9.4558   0.0000   0.0000   81.086   4.4828  ?   ?  0.000000 4.482818 
1 1 1    6  -10   16 o   64.848   3.3147   55.240   5.5948   53.301   7.8685   57.223   7.9568   63.490   4.7806   65.817   4.6593 -2.326668 6.675624 
1 1 1    6  -10   17 o  117.619   3.1265  181.222   9.6035  180.513   13.708  181.906   13.458  117.192   4.4790  117.661   4.3799 -0.4682236 6.264593 
1 1 1    6  -10   18 o   54.597   3.6596   39.279   5.1877   43.551   7.5301   35.419   7.1572   57.273   5.0875   51.546   5.3968 5.726593 7.416743 
1 1 1    6  -10   19 o   36.899   4.6135   18.201   4.3486   19.868   6.0306   16.396   6.2764   38.236   6.2558   34.465   7.2051 3.770638 9.541905 
1 1 1    6  -10   20 o   77.943   3.2939   79.715   6.7047   75.338   9.4371   84.177   9.5272   75.415   4.8168   79.783   4.5920 -4.368004 6.654909 
1 1 1    6  -10   21 o   33.406   4.8577   15.051   4.1138   10.207   5.6507   20.514   6.0006   27.152   7.6446   38.806   6.1241 -11.65445 9.795173 
1 1 1    6  -10   22 o   51.633   3.8187   35.334   5.1127   35.801   7.1471   34.844   7.3167   51.606   5.3823   50.844   5.6035 0.7626152 7.769713 
1 1 1    6  -10   23 o   43.364   4.0784   25.121   4.5644   29.205   6.6068   21.392   6.3132   46.364   5.5679   39.338   6.3626 7.025818 8.454785 
1 1 1    6  -10   24 o   38.785   4.1089   20.208   4.0984   15.872   5.5700   25.328   6.0521   33.576   6.5876   43.031   5.5123 -9.455345 8.589628 
1 1 1    6  -10   25 o   33.712   4.6954   15.528   4.0215   17.127   5.7070   13.951   5.6678   34.786   6.5217   31.119   7.1275 3.667709 9.660924 
1 1 1    6  -10   28 o   36.336   4.5429   18.285   4.2167   16.909   5.8576   19.765   6.0749   33.744   6.8804   36.734   6.5740 -2.989822 9.516165 
1 1 1    6  -10   29 o   35.924   4.4865   18.010   4.1173   24.765   6.1107   12.394   5.5720   41.374   5.8161   28.198   7.4536 13.17583 9.454222 
1 1 1    6  -10   30 o   52.781   3.8402   38.200   5.2570   39.446   7.4869   36.987   7.3832   52.314   5.5656   50.537   5.6934 1.777168 7.961863 
1 1 1    6   -9    0 o  156.210   3.1532  318.859   12.863  334.938   18.637  304.231   17.777  160.042   4.4592  152.529   4.4627 7.512939 6.308732 
1 1 1    6   -9    1 o  351.048   4.8092  1611.83   44.090  1597.78   61.663  1626.52   63.065  349.231   6.7611  352.342   6.8537 -3.111084 9.627372 
1 1 1    6   -9    2 o   41.805   4.3678   23.100   4.6982   28.375   6.6342   17.793   6.6543   46.227   5.6103   36.202   7.2906 10.02483 9.199369 
1 1 1    6   -9    3 o  383.053   5.1538  1919.64   51.556  1956.46   74.495  1885.80   71.425  386.316   7.3840  379.311   7.2104 7.005035 10.32051 
1 1 1    6   -9    4 o  114.832   4.2350  172.416   12.700   0.0000   0.0000  172.416   12.700  ?   ?   114.832   4.2350 0.000000 4.234992 
1 1 1    6   -9    5 o  112.589   2.9843  165.637   8.7746  163.090   12.327  168.254   12.493  111.680   4.2267  113.435   4.2172 -1.754601 5.970676 
1 1 1    6   -9    6 o  497.453   6.4184  3242.53   83.382  3295.75  120.134  3193.07  115.823  500.603   9.1892  492.815   8.9994 7.788452 12.86204 
1 1 1    6   -9    7 o  138.262   3.0647  249.837   11.066  256.176   15.821  243.765   15.483  139.943   4.3289  136.510   4.3431 3.432846 6.132103 
1 1 1    6   -9    8 o   64.367   4.6964   54.516   7.8399   0.0000   0.0000   54.516   7.8399  ?   ?    64.367   4.6964 0.000000 4.696366 
1 1 1    6   -9    9 o  195.107   3.4080  497.795   17.364  494.674   24.461  500.965   24.654  194.351   4.8195  195.582   4.8268 -1.231079 6.820964 
1 1 1    6   -9   10 o  163.792   3.1979  350.841   13.679  350.871   19.423  350.810   19.267  163.673   4.5441  163.662   4.5080 0.1026917E-01 6.400832 
1 1 1    6   -9   11 o  190.411   3.3987  474.371   16.900  490.203   24.551  460.112   23.300  193.359   4.8619  187.346   4.7623 6.013123 6.805708 
1 1 1    6   -9   12 o  127.495   4.3664  213.071   14.538  213.071   14.538   0.0000   0.0000  127.495   4.3664  ?   ?  0.000000 4.366414 
1 1 1    6   -9   13 o   58.117   3.3558   44.364   5.0715   40.240   7.0440   48.802   7.3077   55.141   4.9441   60.810   4.6366 -5.668964 6.778053 
1 1 1    6   -9   14 o   95.589   3.0933  119.596   7.7219  124.502   11.201  115.152   10.660   97.412   4.4029   93.687   4.3570 3.724632 6.194270 
1 1 1    6   -9   15 o  120.661   3.0394  190.580   9.5775  185.247   13.359  196.220   13.738  118.812   4.3056  122.281   4.3019 -3.468781 6.086420 
1 1 1    6   -9   16 o   39.685   3.8692   20.848   3.9590   18.980   5.4856   22.878   5.7195   37.519   5.7845   41.336   5.4296 -3.816948 7.933553 
1 1 1    6   -9   17 o  114.488   3.0842  171.655   9.2215  172.464   13.197  170.883   12.891  114.582   4.4103  114.068   4.3273 0.5137177 6.178699 
1 1 1    6   -9   18 o   48.185   3.7035   30.631   4.6247   27.327   6.5509   33.913   6.5297   45.165   5.6797   50.512   5.0164 -5.346977 7.577785 
1 1 1    6   -9   19 o   60.261   3.4410   47.774   5.3927   44.577   7.6524   50.928   7.6007   57.936   5.1101   62.025   4.7280 -4.088970 6.961827 
1 1 1    6   -9   20 o  111.826   3.1827  163.983   9.2946  171.014   13.555  157.744   12.769  113.945   4.5551  109.453   4.4674 4.491905 6.380175 
1 1 1    6   -9   21 o   86.868   3.2472   99.032   7.3664  101.919   10.722   96.451   10.138   87.762   4.6951   85.401   4.5622 2.361603 6.546537 
1 1 1    6   -9   22 o   41.289   4.2310   22.720   4.4978   23.849   6.3469   21.581   6.3749   41.911   5.9673   39.728   6.3589 2.182949 8.720284 
1 1 1    6   -9   23 o   42.831   4.0456   24.461   4.4716   23.966   6.3818   24.938   6.2673   41.877   6.0074   42.810   5.7512 -0.9329872 8.316559 
1 1 1    6   -9   24 o   42.427   4.0684   24.090   4.4524   21.243   6.3630   26.821   6.2323   39.095   6.4578   44.367   5.4966 -5.271503 8.480294 
1 1 1    6   -9   25 o   43.214   3.8816   25.007   4.3339   21.328   5.9072   29.297   6.3779   39.213   5.9556   46.305   5.3742 -7.091206 8.021933 
1 1 1    6   -9   28 o   54.118   5.4579   41.009   7.6083   0.0000   0.0000   41.009   7.6083  ?   ?    54.118   5.4579 0.000000 5.457931 
1 1 1    6   -9   29 o   63.313   5.0122   56.029   8.2196   0.0000   0.0000   56.029   8.2196  ?   ?    63.313   5.0122 0.000000 5.012164 
1 1 1    6   -9   30 f   52.512   3.8898   37.816   5.2964   35.717   7.5521   39.849   7.4299   49.485   5.9640   52.714   5.4771 -3.228741 8.097422 
1 1 1    6   -8    0 o  338.239   6.6269  1497.86   58.536   0.0000   0.0000  1497.86   58.536  ?   ?   338.239   6.6269 0.000000 6.626873 
1 1 1    6   -8    1 f  167.595   3.1488  366.982   13.781  364.331   19.319  369.729   19.665  166.939   4.4313  168.170   4.4778 -1.230179 6.299749 
1 1 1    6   -8    2 o  430.386   5.6461  2423.34   63.460  2472.44   91.824  2378.44   87.804  434.286   8.0963  425.991   7.8926 8.294189 11.30676 
1 1 1    6   -8    3 o  207.959   3.4413  565.107   18.689  550.261   25.857  581.349   27.045  205.138   4.8265  210.847   4.9116 -5.709808 6.886099 
1 1 1    6   -8    4 o  164.622   3.1450  354.086   13.521  358.923   19.264  349.391   18.982  165.692   4.4519  163.477   4.4462 2.214630 6.291897 
1 1 1    6   -8    5 o  142.115   3.0439  263.879   11.297  270.141   16.228  257.990   15.737  143.748   4.3227  140.479   4.2895 3.268997 6.089790 
1 1 1    6   -8    6 o  351.370   4.8224  1614.69   44.250  1660.90   64.479  1573.55   60.838  356.058   6.9344  346.604   6.7213 9.454559 9.657151 
1 1 1    6   -8    7 o  174.952   3.2364  399.984   14.787  397.289   20.731  402.775   21.098  174.295   4.5544  175.491   4.6034 -1.196381 6.475693 
1 1 1    6   -8    8 o  281.968   4.1403  1039.65   30.488  1032.34   42.826  1047.17   43.413  280.775   5.8405  282.779   5.8787 -2.004211 8.286794 
1 1 1    6   -8   10 o  203.337   3.4530  540.651   18.336  551.757   26.376  530.264   25.509  205.265   4.9204  201.235   4.8539 4.029800 6.911626 
1 1 1    6   -8   11 o   38.772   4.0816   19.893   4.0707   13.602   5.5700   27.104   5.9638   31.558   6.9468   45.185   5.1457 -13.62725 8.644993 
1 1 1    6   -8   12 o  215.523   3.5845  607.868   20.175  614.108   28.774  601.835   28.296  216.385   5.0920  214.218   5.0579 2.166779 7.177071 
1 1 1    6   -8   13 o  193.213   4.8426  489.776   24.435   0.0000   0.0000  489.776   24.435  ?   ?   193.213   4.8426 0.000000 4.842629 
1 1 1    6   -8   14 o  133.150   3.0902  232.008   10.745  236.557   15.435  227.730   14.968  134.297   4.4009  131.774   4.3496 2.522827 6.187613 
1 1 1    6   -8   15 o  194.492   3.4415  495.393   17.480  488.573   24.547  502.411   24.898  192.863   4.8736  195.575   4.8749 -2.712021 6.893192 
1 1 1    6   -8   16 o   94.628   2.9850  117.210   7.3765  119.299   10.580  115.235   10.290   95.347   4.2491   93.714   4.2043 1.633003 5.977592 
1 1 1    6   -8   17 o  166.810   3.2690  364.481   14.241  386.773   21.069  345.728   19.323  171.547   4.7028  162.221   4.5612 9.326309 6.551439 
1 1 1    6   -8   18 o   78.214   3.0931   80.118   6.3179   82.871   9.0295   77.478   8.8430   79.309   4.3765   76.668   4.4356 2.641151 6.231234 
1 1 1    6   -8   19 o   45.605   3.9112   27.495   4.6131   26.298   6.5491   28.674   6.4989   44.262   5.8058   46.314   5.4794 -2.052410 7.983181 
1 1 1    6   -8   20 o   74.572   3.2192   72.904   6.2692   74.717   9.0759   71.249   8.6699   75.191   4.6447   73.438   4.5429 1.752998 6.497044 
1 1 1    6   -8   21 f  120.037   3.1474  188.970   9.8664  190.529   14.205  187.516   13.714  120.252   4.5232  119.326   4.4010 0.9263382 6.310946 
1 1 1    6   -8   22 o   80.316   3.2506   84.705   6.8181   91.703   9.9175   78.433   9.3887   83.217   4.5811   76.914   4.6967 6.303391 6.560910 
1 1 1    6   -8   23 o  102.168   3.2013  137.252   8.5415  137.398   12.083  137.105   12.076  101.865   4.5419  101.755   4.5445 0.1096039 6.425097 
1 1 1    6   -8   24 o  110.246   3.1979  160.173   9.2071  161.515   13.206  158.903   12.843  110.173   4.5901  109.319   4.4985 0.8542786 6.426914 
1 1 1    6   -8   25 o  111.132   3.2024  163.101   9.2941  176.264   13.726  151.957   12.630  114.859   4.5760  106.668   4.5339 8.191315 6.441725 
1 1 1    6   -8   28 o   64.179   3.4238   55.228   5.7177   60.706   8.4925   50.687   7.7329   66.381   4.9341   60.634   4.9261 5.747234 6.972219 
1 1 1    6   -8   29 o   33.692   4.5989   15.825   3.9407   12.248   5.3208   20.171   5.8649   28.374   7.1759   37.194   6.2604 -8.819651 9.522872 
1 1 1    6   -8   30 o   56.252   5.3939   45.129   7.8267   0.0000   0.0000   45.129   7.8267  ?   ?    56.252   5.3939 0.000000 5.393943 
1 1 1    6   -7    0 o  548.309   6.9600  3935.93   99.662  4010.48  144.261  3867.85  137.843  552.715   9.9944  542.875   9.7228 9.839722 13.94343 
1 1 1    6   -7    1 o  262.757   3.8925  902.247   26.710  936.839   39.043  871.814   36.621  267.632   5.5861  258.189   5.4312 9.443359 7.791141 
1 1 1    6   -7    2 o  304.070   6.1089  1209.70   48.510   0.0000   0.0000  1209.70   48.510  ?   ?   304.070   6.1089 0.000000 6.108911 
1 1 1    6   -7    3 o  131.047   2.8965  224.343   9.9127  221.792   13.891  226.990   14.150  130.270   4.0831  131.787   4.1114 -1.516968 5.794451 
1 1 1    6   -7    4 o  191.409   4.6452  478.966   23.220   0.0000   0.0000  478.966   23.220  ?   ?   191.409   4.6452 0.000000 4.645185 
1 1 1    6   -7    5 o  114.610   4.0872  171.681   12.233  171.681   12.233   0.0000   0.0000  114.610   4.0872  ?   ?  0.000000 4.087224 
1 1 1    6   -7    6 o  463.681   6.0189  2813.42   72.883  2829.59  103.620  2797.58  102.534  464.508   8.5419  461.882   8.5005 2.625732 12.05083 
1 1 1    6   -7    7 o   36.876   6.2608   18.294   5.8137   0.0000   0.0000   18.294   5.8137  ?   ?    36.876   6.2608 0.000000 6.260769 
1 1 1    6   -7    8 o  213.416   3.5070  595.241   19.546  596.139   27.617  594.340   27.667  213.486   4.9536  213.162   4.9700 0.3235016 7.017064 
1 1 1    6   -7    9 o   64.273   3.2081   53.986   5.3848   55.080   7.7241   52.951   7.5108   64.731   4.5991   63.464   4.5622 1.266628 6.478069 
1 1 1    6   -7   10 o  102.680   2.9522  137.784   7.9164  140.842   11.273  134.809   11.120  103.770   4.1597  101.522   4.1941 2.248352 5.907110 
1 1 1    6   -7   11 o  112.363   2.9521  165.029   8.6627  174.019   12.525  156.785   11.994  115.324   4.1588  109.463   4.1957 5.861374 5.907564 
1 1 1    6   -7   12 o  154.526   3.1430  312.243   12.684  304.056   17.726  320.833   18.156  152.376   4.4545  156.525   4.4417 -4.148788 6.290595 
1 1 1    6   -7   13 o   99.655   4.2152  130.088   10.970  130.088   10.970   0.0000   0.0000   99.655   4.2152  ?   ?  0.000000 4.215235 
1 1 1    6   -7   14 o  119.728   3.0018  187.533   9.3858  201.472   13.822  175.604   12.786  123.978   4.2689  115.749   4.2298 8.228401 6.009569 
1 1 1    6   -7   15 o   52.466   3.4180   36.194   4.6576   38.377   6.8738   34.341   6.3331   53.835   4.9444   50.920   4.8199 2.915489 6.904968 
1 1 1    6   -7   16 o   27.431   4.9140   10.182   3.3910   8.4599   4.8003   11.897   4.7909   24.964   7.0520   29.471   6.4075 -4.506771 9.528246 
1 1 1    6   -7   17 o  142.514   3.1113  265.924   11.579  297.927   17.573  241.367   15.394  150.630   4.4673  135.600   4.3471 15.02992 6.233314 
1 1 1    6   -7   18 o   42.390   3.7926   23.751   4.1542   23.521   5.9330   23.972   5.8184   41.891   5.5607   42.331   5.3851 -0.4401932 7.740843 
1 1 1    6   -7   19 o   41.835   3.8980   23.161   4.2096   19.685   5.7565   27.155   6.1716   38.168   5.9708   45.089   5.3453 -6.921070 8.013950 
1 1 1    6   -7   20 f  238.186   3.8644  744.791   24.038  713.761   32.900  780.321   35.206  232.569   5.4169  243.110   5.5452 -10.54099 7.751891 
1 1 1    6   -7   21 f  114.790   3.1239  172.765   9.3647  189.506   14.008  159.238   12.592  119.965   4.4713  109.986   4.3839 9.979149 6.261907 
1 1 1    6   -7   22 o  150.538   3.2612  297.478   12.821  288.385   17.936  306.977   18.333  147.819   4.6462  152.524   4.6026 -4.705597 6.539958 
1 1 1    6   -7   23 o   43.307   3.9187   24.920   4.3840   23.643   6.1469   26.242   6.2542   41.745   5.7947   44.081   5.5564 -2.335819 8.028165 
1 1 1    6   -7   24 o   81.322   3.1681   87.084   6.7283   84.304   9.3582   90.057   9.6805   79.546   4.5235   82.223   4.5257 -2.676491 6.398736 
1 1 1    6   -7   25 o  156.046   3.3379  321.675   13.602  312.913   18.937  331.015   19.551  153.010   4.7391  157.360   4.7575 -4.349579 6.715140 
1 1 1    6   -7   27 o   20.142   6.3876   5.6373   3.7714   4.4496   4.8101   7.5325   6.0764   19.328   7.1665   23.410   8.1288 -4.081970 10.83678 
1 1 1    6   -7   28 o   22.432   5.8592   7.2700   3.4699   5.7054   4.8372   8.9285   4.9803   20.578   7.2462   24.563   7.2591 -3.985178 10.25680 
1 1 1    6   -7   29 o   49.359   3.7509   33.032   4.7988   32.066   6.6057   34.113   6.9832   47.710   5.3966   49.131   5.5392 -1.420483 7.733432 
1 1 1    6   -7   30 f   20.348   6.1469   6.1165   3.5419   6.3609   4.8054   5.8259   5.2409   20.890   7.2302   20.461   7.4989 0.4282227 10.41683 
1 1 1    6   -7   31 f   33.873   4.9993   16.398   4.2895   15.192   5.9323   17.719   6.2097   31.057   7.4165   33.730   7.2642 -2.672863 10.38138 
1 1 1    6   -6    0 o  122.543   2.7769  196.162   8.8867  194.607   12.466  197.769   12.672  122.033   3.9117  123.020   3.9443 -0.9867096 5.555064 
1 1 1    6   -6    1 o  217.746   3.4539  619.480   19.641  598.379   26.891  643.610   28.756  213.944   4.8129  221.874   4.9628 -7.930359 6.913233 
1 1 1    6   -6    2 o  172.362   4.4360  388.312   19.968   0.0000   0.0000  388.312   19.968  ?   ?   172.362   4.4360 0.000000 4.435983 
1 1 1    6   -6    3 o   89.039   2.7776  103.560   6.4587   97.264   8.9322  110.460   9.3501   86.272   3.9645   91.940   3.8942 -5.667633 5.557172 
1 1 1    6   -6    5 o  202.435   3.3541  535.412   17.732  529.845   24.901  541.138   25.256  201.322   4.7362  203.455   4.7534 -2.133331 6.710212 
1 1 1    6   -6    6 o  283.462   4.1036  1050.14   30.378  1067.15   43.769  1034.34   42.195  285.613   5.8681  281.199   5.7458 4.414032 8.212746 
1 1 1    6   -6    7 o   76.946   2.9384   77.349   5.9047   89.487   8.8133   67.463   7.9537   82.745   4.0785   71.715   4.2661 11.03002 5.902015 
1 1 1    6   -6    9 o  155.923   3.1043  317.669   12.641  320.181   18.099  315.276   17.663  156.485   4.4287  155.285   4.3555 1.199829 6.211582 
1 1 1    6   -6   10 f  132.906   2.9939  230.816   10.391  238.940   15.065  223.442   14.352  135.175   4.2676  130.720   4.2042 4.454620 5.990603 
1 1 1    6   -6   11 o  200.327   4.8142  525.237   25.186   0.0000   0.0000  525.237   25.186  ?   ?   200.327   4.8142 0.000000 4.814243 
1 1 1    6   -6   12 f  128.252   3.0082  215.024   10.076  227.127   14.803  204.578   13.753  131.733   4.3029  125.029   4.2120 6.703987 6.021273 
1 1 1    6   -6   13 o  215.220   3.5579  606.023   19.997  602.767   28.170  609.331   28.392  214.430   5.0304  215.592   5.0427 -1.162369 7.122777 
1 1 1    6   -6   14 o  185.904   4.7146  453.199   22.889   0.0000   0.0000  453.199   22.889  ?   ?   185.904   4.7146 0.000000 4.714583 
1 1 1    6   -6   15 o   99.964   2.9712  130.741   7.7565  128.468   11.002  132.986   10.937   98.989   4.2560  100.724   4.1577 -1.734741 5.949800 
1 1 1    6   -6   16 o   46.820   3.5554   28.876   4.3148   30.868   6.2592   27.072   5.9562   48.213   5.0459   45.100   5.1493 3.112309 7.209504 
1 1 1    6   -6   17 o   53.445   3.2528   37.542   4.5184   50.725   6.8977   27.633   5.9802   62.028   4.2845   45.561   5.1143 16.46609 6.671788 
1 1 1    6   -6   18 o   85.864   3.0222   96.525   6.7769   98.416   9.7060   94.727   9.4664   86.584   4.2925   84.840   4.2864 1.743919 6.066205 
1 1 1    6   -6   19 o  130.402   3.1081  222.712   10.585  217.387   14.861  228.195   15.079  128.635   4.4239  131.802   4.3808 -3.166748 6.225913 
1 1 1    6   -6   20 o  164.126   3.3167  353.072   14.216  351.857   20.246  354.254   19.966  163.521   4.7411  164.099   4.6589 -0.5777588 6.647026 
1 1 1    6   -6   21 o  125.158   3.1614  205.371   10.333  209.120   14.870  201.871   14.369  126.031   4.5181  123.844   4.4428 2.186897 6.336508 
1 1 1    6   -6   22 o   33.331   4.5277   14.907   3.8392   13.752   5.3509   16.133   5.5114   31.548   6.7017   34.297   6.3883 -2.749804 9.258651 
1 1 1    6   -6   23 o   54.508   3.5081   39.234   4.9672   35.979   7.0117   42.512   7.0377   51.823   5.2536   56.479   4.8174 -4.656857 7.127963 
1 1 1    6   -6   24 o   66.417   3.2873   58.093   5.7018   62.895   8.2119   53.622   7.9229   68.682   4.6050   63.328   4.8270 5.354378 6.671239 
1 1 1    6   -6   25 o   82.148   6.9033   92.885   14.673   0.0000   0.0000   92.885   14.673  ?   ?    82.148   6.9033 0.000000 6.903331 
1 1 1    6   -6   27 o   6.5805   3.2900  -6.3318   2.3507  -7.8325   2.9094  -3.5098   3.9897   7.3055   3.6535   11.475   5.3639 -4.169324 6.489987 
1 1 1    6   -6   28 f   30.690   4.7999   13.104   3.7209   20.166   5.4129   6.7781   5.1234   37.816   5.6546   21.993   7.4702 15.82277 9.369042 
1 1 1    6   -6   29 o   20.037   5.9540   5.7928   3.3434   5.2325   4.3894   6.5672   5.1601   19.626   6.9035   21.554   7.4905 -1.928310 10.18653 
1 1 1    6   -6   30 o   31.136   5.1494   13.862   4.0407   15.618   5.6995   12.087   5.7295   31.999   7.0139   27.735   7.6581 4.263556 10.38468 
1 1 1    6   -6   31 o   54.578   3.8858   40.870   5.5024   38.327   7.8386   43.340   7.7256   51.217   5.9726   54.963   5.4544 -3.745415 8.088388 
1 1 1    6   -5    0 o  193.949   3.2308  491.463   16.364  486.922   22.953  496.157   23.335  192.995   4.5541  194.815   4.5867 -1.819824 6.463556 
1 1 1    6   -5    1 f  143.109   2.8630  267.545   10.700  278.311   15.530  257.815   14.764  145.926   4.0750  140.452   4.0250 5.474670 5.727720 
1 1 1    6   -5    2 o  348.576   4.7297  1588.47   43.056  1575.12   60.330  1602.32   61.465  346.905   6.6593  349.879   6.7269 -2.973450 9.465618 
1 1 1    6   -5    3 o   74.271   2.7857   72.058   5.4033   76.552   7.8413   67.994   7.4559   76.435   3.9417   72.022   3.9795 4.413391 5.601199 
1 1 1    6   -5    4 o  258.432   3.8351  872.718   25.883  871.693   36.608  873.743   36.601  258.186   5.4294  258.490   5.4219 -0.3039246 7.673005 
1 1 1    6   -5    5 o  381.775   5.1033  1905.60   50.881  1946.30   73.681  1868.50   70.348  385.570   7.3174  377.810   7.1299 7.759888 10.21664 
1 1 1    6   -5    6 o  194.954   4.6639  496.824   23.745   0.0000   0.0000  496.824   23.745  ?   ?   194.954   4.6639 0.000000 4.663876 
1 1 1    6   -5    7 o  180.183   3.1956  424.157   15.037  422.161   21.153  426.196   21.380  179.711   4.5071  180.567   4.5339 -0.8555603 6.392997 
1 1 1    6   -5    8 o  151.972   3.0184  301.726   11.980  285.052   16.359  321.007   17.591  147.676   4.2418  156.711   4.2983 -9.035065 6.038950 
1 1 1    6   -5    9 o   79.919   4.1450   83.712   8.6214   0.0000   0.0000   83.712   8.6214  ?   ?    79.919   4.1450 0.000000 4.145015 
1 1 1    6   -5   10 o  155.556   3.0934  316.181   12.567  308.129   17.546  324.661   18.007  153.510   4.3767  157.575   4.3757 -4.064255 6.188894 
1 1 1    6   -5   11 o   39.584   3.9486   20.691   4.0275   19.965   5.8896   21.329   5.5198   38.582   6.0437   40.002   5.4236 -1.420147 8.120412 
1 1 1    6   -5   12 o  141.645   3.0448  262.249   11.263  278.819   16.551  247.957   15.371  145.973   4.3416  137.661   4.2755 8.311127 6.093451 
1 1 1    6   -5   13 o  320.973   4.5399  1349.16   38.055  1343.59   53.697  1354.77   53.938  319.844   6.4287  321.171   6.4308 -1.327179 9.093019 
1 1 1    6   -5   14 o  202.962   4.9308  540.205   26.135  540.205   26.135   0.0000   0.0000  202.962   4.9308  ?   ?  0.000000 4.930762 
1 1 1    6   -5   15 o   84.827   2.9923   94.136   6.6288   90.434   9.3132   97.937   9.4370   82.947   4.3142   86.445   4.1802 -3.498100 6.007233 
1 1 1    6   -5   16 o   75.472   3.0196   74.537   5.9516   76.937   8.5814   72.312   8.2615   76.472   4.3146   74.135   4.2854 2.337296 6.081170 
1 1 1    6   -5   17 o  185.808   3.3584  452.141   16.296  461.529   23.521  443.475   22.599  187.438   4.8052  183.758   4.7093 3.680649 6.728128 
1 1 1    6   -5   18 o   61.494   3.1653   49.648   5.0661   53.218   7.4127   46.520   6.9397   63.501   4.4990   59.348   4.5113 4.153179 6.371307 
1 1 1    6   -5   19 o  148.165   3.1891  287.540   12.340  302.540   18.097  274.506   16.870  151.734   4.5669  144.553   4.4688 7.181549 6.389601 
1 1 1    6   -5   20 o  116.790   3.0354  178.650   9.2579  193.174   13.742  166.579   12.528  121.251   4.3397  112.608   4.2600 8.642632 6.081171 
1 1 1    6   -5   21 o  113.169   3.1200  167.866   9.2209  166.684   13.059  169.042   13.021  112.551   4.4430  113.353   4.3988 -0.8019638 6.252175 
1 1 1    6   -5   22 o   35.730   4.2050   17.029   3.8486   12.071   5.0989   23.594   5.8671   29.532   6.7576   41.879   5.4974 -12.34709 8.711294 
1 1 1    6   -5   23 o   59.249   3.3154   46.262   5.1093   46.793   7.2652   45.742   7.1868   59.310   4.7298   58.635   4.7337 0.6751900 6.691724 
1 1 1    6   -5   24 o   89.681   3.1572  105.810   7.3943  110.544   10.697  101.479   10.233   91.318   4.4855   87.380   4.4995 3.938011 6.353344 
1 1 1    6   -5   26 o   35.382   4.8393   17.090   4.3543   18.043   5.3700   15.261   7.4403   36.008   5.9162   32.184   8.6614 3.823170 10.48906 
1 1 1    6   -5   27 o   14.892   5.5112   2.4669   2.8419  -1.3633   3.6474   8.3846   4.5336   12.258   5.4978   24.118   6.8675 -11.85994 8.797095 
1 1 1    6   -5   28 o   19.226   6.0511   5.1704   3.3897   4.1265   4.5682   6.4493   5.0564   18.649   6.9703   21.602   7.4201 -2.952995 10.18054 
1 1 1    6   -5   29 o   16.142   5.9188   3.1530   3.2655   4.7647   4.5217   1.3961   4.7210   19.173   6.9747   16.000   6.7078 3.172853 9.676845 
1 1 1    6   -5   30 o   23.793   6.0247   8.4148   3.7473   8.7350   5.1990   8.0687   5.4060   23.843   7.4923   23.054   7.6733 0.7886009 10.72445 
1 1 1    6   -5   31 o   64.852   3.6244   57.269   6.1138   62.324   8.9057   52.764   8.4082   66.271   5.1871   60.798   5.3502 5.472931 7.451884 
1 1 1    6   -4    1 o  312.804   4.3456  1279.23   35.499  1297.09   51.010  1262.45   49.433  314.777   6.2052  310.559   6.0951 4.218018 8.697982 
1 1 1    6   -4    2 o   78.444   2.7139   80.387   5.5597   77.704   7.7819   83.184   7.9458   77.008   3.8820   79.779   3.8137 -2.771561 5.441922 
1 1 1    6   -4    3 o  344.413   4.6880  1550.87   42.166  1532.76   58.874  1569.94   60.420  342.185   6.5882  346.297   6.6810 -4.112396 9.382917 
1 1 1    6   -4    4 o  382.364   5.1020  1911.67   50.946  1903.74   71.739  1919.73   72.361  381.311   7.2041  382.905   7.2364 -1.593292 10.21102 
1 1 1    6   -4    5 o  236.967   5.1407  734.184   31.813   0.0000   0.0000  734.184   31.813  ?   ?   236.967   5.1407 0.000000 5.140665 
1 1 1    6   -4    6 o  245.651   3.7329  788.484   23.948  797.217   34.195  780.077   33.549  246.923   5.3028  244.257   5.2594 2.666122 7.468667 
1 1 1    6   -4    7 o  219.741   3.5041  630.889   20.109  626.461   28.343  635.377   28.535  218.902   4.9579  220.454   4.9563 -1.552231 7.010432 
1 1 1    6   -4    8 o  162.333   3.0706  344.268   13.017  349.233   18.589  339.491   18.235  163.458   4.3548  161.163   4.3325 2.295151 6.142815 
1 1 1    6   -4    9 o  298.095   4.2630  1161.53   33.187  1203.53   48.578  1124.76   45.445  303.268   6.1336  293.196   5.9352 10.07166 8.535144 
1 1 1    6   -4   10 o  166.286   3.1395  361.292   13.634  363.187   19.362  359.429   19.201  166.667   4.4484  165.804   4.4344 0.8637543 6.281158 
1 1 1    6   -4   11 o  179.689   3.2448  421.955   15.227  429.149   21.817  415.124   21.261  181.138   4.6120  178.156   4.5698 2.981796 6.492596 
1 1 1    6   -4   12 o  465.586   6.0724  2841.11   73.833  2806.74  102.989  2877.46  105.904  461.919   8.5375  467.648   8.6716 -5.728882 12.16902 
1 1 1    6   -4   13 o  186.040   3.3135  452.583   16.099  449.813   22.711  455.380   22.823  185.336   4.6923  186.480   4.6865 -1.143951 6.631843 
1 1 1    6   -4   15 o   62.906   3.1303   51.774   5.1425   54.233   7.6007   49.699   6.9836   64.151   4.5667   61.420   4.3826 2.731163 6.329484 
1 1 1    6   -4   16 o  171.311   3.2403  384.134   14.497  381.756   20.477  386.525   20.526  170.572   4.5968  171.638   4.5794 -1.065247 6.488540 
1 1 1    6   -4   17 o  155.026   3.1606  314.614   12.796  333.889   18.868  298.199   17.412  159.492   4.5299  150.745   4.4229 8.746643 6.331064 
1 1 1    6   -4   18 o  116.401   2.9935  177.363   9.0997  192.673   13.467  164.499   12.344  121.167   4.2558  111.963   4.2218 9.204292 5.994617 
1 1 1    6   -4   19 o   58.346   3.2439   44.728   4.9232   47.623   7.2521   42.253   6.7049   60.019   4.6634   56.525   4.5816 3.493828 6.537456 
1 1 1    6   -4   20 o  205.029   3.5627  551.177   19.076  565.555   27.786  538.359   26.236  207.225   5.1344  202.237   4.9676 4.988708 7.144132 
1 1 1    6   -4   21 o  154.509   3.2412  312.974   13.078  306.739   18.517  319.180   18.474  152.641   4.6452  155.734   4.5424 -3.092743 6.497035 
1 1 1    6   -4   22 o   75.115   3.1724   74.002   6.2231   77.802   9.0150   70.543   8.6013   76.714   4.5198   73.033   4.5321 3.681015 6.400652 
1 1 1    6   -4   23 o   47.842   3.6541   30.278   4.5309   28.087   6.2428   32.717   6.5862   45.729   5.3273   49.435   5.1785 -3.705509 7.429499 
1 1 1    6   -4   26 o   24.191   5.2147   8.1717   3.1974   5.6045   4.1599   11.878   4.9985   20.459   6.7273   28.849   6.7538 -8.390188 9.532561 
1 1 1    6   -4   27 o   50.566   3.6838   34.250   4.8311   37.778   6.9141   30.883   6.7532   52.533   5.1042   47.239   5.5821 5.294182 7.563908 
1 1 1    6   -4   29 o   37.545   4.4912   19.468   4.3162   19.134   6.0152   19.823   6.1969   36.128   6.6193   36.736   6.7065 -0.6076736 9.422992 
1 1 1    6   -4   30 o   16.413   6.3014   3.0646   3.7925   3.3804   5.6748   2.8098   5.0983   18.492   7.5121   17.463   7.1102 1.028818 10.34345 
1 1 1    6   -4   31 o   66.675   3.7495   60.698   6.5021   62.715   9.5840   58.978   8.8506   66.038   5.6103   64.331   5.3157 1.707367 7.728704 
1 1 1    6   -3    4 o  301.125   4.2452  1185.26   33.384  1202.32   47.955  1169.22   46.503  303.120   6.0579  298.929   5.9569 4.190308 8.496041 
1 1 1    6   -3    5 o  148.099   4.1394  286.648   16.010   0.0000   0.0000  286.648   16.010  ?   ?   148.099   4.1394 0.000000 4.139416 
1 1 1    6   -3    6 o  501.270   6.4266  3287.51   84.129  3190.34  114.823  3400.12  123.614  493.356   8.9120  509.234   9.2952 -15.87766 12.87726 
1 1 1    6   -3    7 f  310.467   4.3800  1259.79   35.513  1340.23   53.377  1195.90   47.569  320.060   6.3860  302.368   6.0241 17.69247 8.779026 
1 1 1    6   -3    8 o   22.397   5.1979   6.8231   2.9816   5.1921   4.2241   8.4426   4.2091   20.465   6.7814   24.934   6.4242 -4.468752 9.341201 
1 1 1    6   -3    9 o   75.957   2.8628   75.370   5.6788   74.329   7.9618   76.448   8.1021   75.304   4.0636   76.372   4.0770 -1.068390 5.756279 
1 1 1    6   -3   10 o  282.501   4.1191  1043.19   30.389  1042.73   42.926  1043.65   43.027  282.290   5.8228  282.413   5.8339 -0.1232300 8.242541 
1 1 1    6   -3   11 o  229.517   3.6379  688.525   21.805  679.882   30.520  697.537   31.163  227.961   5.1266  230.898   5.1681 -2.937164 7.279517 
1 1 1    6   -3   12 o  153.174   3.0674  306.637   12.270  305.425   17.394  307.838   17.312  152.801   4.3589  153.406   4.3212 -0.6047058 6.137819 
1 1 1    6   -3   13 o  218.871   3.5572  626.502   20.333  659.179   30.040  598.877   27.621  224.316   5.1280  213.834   4.9461 10.48193 7.124672 
1 1 1    6   -3   14 o   65.014   2.9961   55.270   5.0869   57.957   7.2926   52.724   7.0992   66.395   4.2278   63.304   4.3200 3.090633 6.044610 
1 1 1    6   -3   15 o  118.904   4.1651  185.241   12.933   0.0000   0.0000  185.241   12.933  ?   ?   118.904   4.1651 0.000000 4.165061 
1 1 1    6   -3   16 o  127.988   2.9827  214.328   9.9695  204.906   13.921  224.249   14.284  125.012   4.2640  130.790   4.1821 -5.777481 5.972536 
1 1 1    6   -3   17 o  197.843   3.4282  512.607   17.712  504.111   24.938  521.257   25.162  195.903   4.8744  199.216   4.8364 -3.312927 6.866640 
1 1 1    6   -3   18 o  127.485   3.0105  212.748   10.023  215.293   14.398  210.355   13.961  128.079   4.3045  126.613   4.2222 1.465279 6.029596 
1 1 1    6   -3   19 o  188.586   3.4160  466.002   16.824  447.816   23.190  486.211   24.445  184.556   4.8114  192.290   4.8679 -7.733429 6.844370 
1 1 1    6   -3   20 o   47.110   3.5885   29.267   4.3816   26.503   6.1338   32.147   6.2613   44.528   5.3841   49.182   4.9417 -4.653782 7.308172 
1 1 1    6   -3   21 o   88.864   3.0914  103.486   7.1741  104.232   10.166  102.747   10.126   89.023   4.3726   88.384   4.3870 0.6384354 6.193995 
1 1 1    6   -3   22 o  130.200   3.1670  222.333   10.768  225.447   15.373  219.332   15.089  130.816   4.4998  129.035   4.4777 1.780914 6.348045 
1 1 1    6   -3   23 o   57.188   3.4850   43.145   5.1800   43.521   7.3418   42.772   7.3095   57.139   4.9696   56.637   4.9930 0.5027809 7.044623 
1 1 1    6   -3   25 o   31.915   4.6230   13.836   3.7410   20.227   5.4116   7.9868   5.1772   38.432   5.5529   24.043   7.4638 14.38865 9.302871 
1 1 1    6   -3   26 o   61.206   3.4217   49.750   5.4474   52.637   7.7695   46.958   7.6397   62.466   4.7994   58.893   5.0151 3.572842 6.941557 
1 1 1    6   -3   27 o   23.294   5.4587   7.6858   3.2626   12.209   4.5331   2.8245   4.6995   29.262   6.1285   17.568   6.9364 11.69352 9.255888 
1 1 1    6   -3   28 o   44.806   3.9994   27.200   4.6306   22.962   6.2882   32.221   6.8445   40.136   6.1990   48.029   5.5597 -7.892529 8.326923 
1 1 1    6   -3   29 o   63.619   3.5163   54.477   5.8195   62.120   8.4494   47.579   8.0268   67.060   4.8576   58.325   5.3287 8.735855 7.210495 
1 1 1    6   -3   30 o   54.422   3.9152   40.488   5.5274   47.664   8.1308   34.321   7.5367   57.908   5.4403   48.599   6.0706 9.308697 8.151654 
1 1 1    6   -3   31 o   38.002   4.8010   20.432   4.6583   22.912   6.6663   18.066   6.5122   38.860   6.8174   33.870   7.5545 4.990143 10.17582 
1 1 1    6   -2    0 o  179.935   4.3394  423.496   20.391  423.496   20.391   0.0000   0.0000  179.935   4.3394  ?   ?  0.000000 4.339407 
1 1 1    6   -2    1 o  231.744   3.5196  702.040   21.301  694.909   29.896  709.393   30.357  230.438   4.9679  232.824   4.9927 -2.386642 7.043183 
1 1 1    6   -2    4 o  196.338   3.8368  503.819   19.673  460.368   31.133  532.702   25.383  187.529   6.3571  201.834   4.8157 -14.30434 7.975168 
1 1 1    6   -2    5 f  240.509   3.6589  755.857   22.981  777.389   33.294  736.263   31.761  243.818   5.2289  237.288   5.1254 6.530106 7.321961 
1 1 1    6   -2    6 o  285.757   4.0999  1067.12   30.596  1057.95   42.952  1076.55   43.592  284.413   5.7829  286.899   5.8182 -2.486023 8.203232 
1 1 1    6   -2    7 o  207.458   3.3933  562.294   18.384  592.724   27.164  536.573   24.973  212.936   4.8848  202.607   4.7198 10.32945 6.792495 
1 1 1    6   -2    8 f  396.778   7.4606  2061.40   77.306   0.0000   0.0000  2061.40   77.306  ?   ?   396.778   7.4606 0.000000 7.460590 
1 1 1    6   -2    9 o  504.368   6.4655  3329.20   85.162  3343.02  121.060  3315.67  119.825  504.835   9.1824  502.779   9.1259 2.055237 12.94595 
1 1 1    6   -2   10 o  445.116   5.8153  2592.42   67.599  2566.18   94.561  2619.86   96.673  442.411   8.1844  446.993   8.2815 -4.581543 11.64341 
1 1 1    6   -2   11 o   97.326   4.0667  123.835   10.336   0.0000   0.0000  123.835   10.336  ?   ?    97.326   4.0667 0.000000 4.066693 
1 1 1    6   -2   12 o  291.967   4.2302  1114.95   32.255  1165.94   47.618  1071.72   43.845  298.298   6.1126  286.032   5.8696 12.26685 8.474488 
1 1 1    6   -2   13 o  396.104   5.3046  2055.77   54.873  2085.42   78.912  2028.02   76.355  398.235   7.5877  392.769   7.4440 5.466766 10.62950 
1 1 1    6   -2   14 o  201.552   3.4068  531.405   17.932  525.636   25.249  537.276   25.472  200.271   4.8276  202.479   4.8172 -2.206970 6.819903 
1 1 1    6   -2   15 o  181.221   4.6559  430.643   22.035  430.643   22.035   0.0000   0.0000  181.221   4.6559  ?   ?  0.000000 4.655909 
1 1 1    6   -2   16 o  187.196   3.3395  458.723   16.326  472.396   23.741  446.457   22.486  189.714   4.7919  184.456   4.6680 5.257797 6.689698 
1 1 1    6   -2   17 f  151.878   3.1179  301.932   12.367  304.853   17.692  299.142   17.293  152.420   4.4446  150.995   4.3855 1.424667 6.244022 
1 1 1    6   -2   18 o   79.817   2.9497   83.386   6.1484   80.810   8.6429   86.026   8.7484   78.362   4.2391   80.870   4.1564 -2.507988 5.936831 
1 1 1    6   -2   19 f   43.461   3.6155   24.929   4.0663   29.837   5.8926   20.467   5.6184   47.397   4.8280   39.008   5.6821 8.389301 7.456256 
1 1 1    6   -2   20 o  118.415   4.3265  184.210   13.380   0.0000   0.0000  184.210   13.380  ?   ?   118.415   4.3265 0.000000 4.326530 
1 1 1    6   -2   21 o   65.983   3.2036   57.073   5.5204   53.757   7.5581   60.865   8.0823   63.750   4.5702   67.850   4.5883 -4.099907 6.476019 
1 1 1    6   -2   22 o  100.823   3.1018  133.301   8.1670  123.300   11.134  144.948   12.016   96.757   4.4064  104.912   4.3856 -8.154999 6.216920 
1 1 1    6   -2   24 o  106.535   3.1563  149.315   8.7814  151.946   12.486  146.740   12.353  107.069   4.4654  105.208   4.4960 1.861130 6.336646 
1 1 1    6   -2   25 o  141.617   3.2802  264.639   12.131  263.577   17.145  265.704   17.167  140.580   4.6700  141.154   4.6571 -0.5743408 6.595274 
1 1 1    6   -2   26 o  131.762   3.2539  229.629   11.197  228.475   15.626  230.847   16.052  130.615   4.5810  131.216   4.6844 -0.6015167 6.552001 
1 1 1    6   -2   27 o   39.667   3.9340   21.235   4.0216   22.110   5.5668   20.279   5.8162   39.899   5.4878   37.934   6.0762 1.965557 8.187541 
1 1 1    6   -2   28 o   40.370   4.0147   22.136   4.1765   24.090   5.8339   20.082   5.9819   41.450   5.5271   37.384   6.3546 4.065975 8.421940 
1 1 1    6   -2   29 o   12.990   5.5631   0.2809   3.3659  -0.9940   4.3755   2.1292   5.2681   13.613   6.0694   17.242   7.1454 -3.629494 9.375137 
1 1 1    6   -2   30 o   29.407   5.5734   12.585   4.1236   13.283   5.6690   11.802   6.0092   29.182   7.4216   27.236   7.9525 1.945616 10.87759 
1 1 1    6   -2   31 o   40.769   4.5094   23.292   4.7207   21.704   6.7507   24.812   6.6040   37.520   7.1506   40.760   6.4162 -3.240044 9.607224 
1 1 1    6   -1    0 o  143.592   2.7767  269.433   10.413  263.575   14.527  275.624   14.933  141.971   3.9180  145.178   3.9388 -3.207672 5.555629 
1 1 1    6   -1    1 o  233.273   3.5282  711.373   21.494  719.468   30.709  703.599   30.094  234.458   5.0154  231.862   4.9699 2.595169 7.060749 
1 1 1    6   -1    5 o  181.568   3.1526  430.705   14.949  442.198   21.585  420.113   20.722  183.923   4.4939  179.274   4.4262 4.648926 6.307632 
1 1 1    6   -1    6 o  177.275   3.1357  410.553   14.517  423.398   21.031  398.862   20.064  179.983   4.4743  174.693   4.3979 5.289978 6.273828 
1 1 1    6   -1    7 o  410.295   5.4286  2201.19   58.167  2131.80   79.474  2281.25   85.362  403.516   7.5417  417.378   7.8314 -13.86169 10.87238 
1 1 1    6   -1    8 o  210.906   4.8505  581.495   26.716   0.0000   0.0000  581.495   26.716  ?   ?   210.906   4.8505 0.000000 4.850521 
1 1 1    6   -1    9 o  159.496   4.3248  332.506   18.014  332.506   18.014   0.0000   0.0000  159.496   4.3248  ?   ?  0.000000 4.324793 
1 1 1    6   -1   10 o  115.427   2.8553  174.058   8.6072  165.715   11.909  183.182   12.454  112.598   4.0501  118.384   4.0282 -5.786095 5.712188 
1 1 1    6   -1   11 o  194.395   3.3399  493.839   16.955  474.436   23.342  515.513   24.670  190.463   4.6929  198.532   4.7583 -8.069656 6.683112 
1 1 1    6   -1   12 o   66.124   3.0536   57.143   5.2730   53.009   7.3488   61.530   7.5705   63.500   4.4597   68.456   4.2558 -4.955322 6.164474 
1 1 1    6   -1   13 o   47.790   4.6650   30.185   5.7479   0.0000   0.0000   30.185   5.7479  ?   ?    47.790   4.6650 0.000000 4.665045 
1 1 1    6   -1   14 o  117.774   2.9054  181.362   8.9360  186.734   12.820  176.286   12.463  119.425   4.1105  116.036   4.1126 3.389076 5.814634 
1 1 1    6   -1   15 o  136.365   2.9978  243.243   10.676  242.618   15.169  243.857   15.028  136.065   4.2690  136.418   4.2182 -0.3529510 6.001434 
1 1 1    6   -1   16 o  113.651   4.1404  169.315   12.289   0.0000   0.0000  169.315   12.289  ?   ?   113.651   4.1404 0.000000 4.140423 
1 1 1    6   -1   17 o   53.093   3.3003   37.051   4.5533   31.459   6.2091   43.555   6.6972   48.687   4.9524   57.434   4.5011 -8.747665 6.692228 
1 1 1    6   -1   18 o  142.897   3.0923  267.342   11.540  292.721   17.368  247.284   15.441  149.314   4.4541  137.261   4.3075 12.05251 6.196255 
1 1 1    6   -1   19 o   93.559   2.9809  114.602   7.2833  116.045   10.423  113.224   10.182   94.018   4.2450   92.873   4.1979 1.144455 5.970142 
1 1 1    6   -1   20 o   11.385   4.9881  -0.6729   2.8335   2.2985   3.6804  -4.9975   4.4400   16.131   6.2043   11.744   5.5424 4.387062 8.319314 
1 1 1    6   -1   21 o  111.115   3.0701  161.808   8.9088  151.743   12.105  173.702   13.159  107.412   4.3153  114.907   4.3852 -7.495865 6.152364 
1 1 1    6   -1   23 o   85.741   3.1277   96.534   7.0035   90.906   9.6564  102.780   10.173   82.843   4.4800   88.115   4.4349 -5.271210 6.303841 
1 1 1    6   -1   24 o  111.880   3.1675  164.740   9.2548  179.619   13.585  151.855   12.642  116.369   4.4703  106.978   4.5251 9.391388 6.360796 
1 1 1    6   -1   25 o  140.196   3.2882  259.464   12.039  294.740   18.378  232.949   15.934  148.559   4.7371  132.145   4.6171 16.41373 6.614973 
1 1 1    6   -1   26 o   52.506   3.5442   36.726   4.8313   38.764   6.7788   34.623   6.8875   53.474   4.9090   50.353   5.3182 3.120720 7.237536 
1 1 1    6   -1   27 f   30.582   4.6137   12.882   3.5701   12.576   4.5845   13.353   5.6906   29.674   6.1192   30.151   7.3041 -0.4771976 9.528597 
1 1 1    6   -1   28 o   31.020   4.9099   13.439   3.8450   20.351   5.6037   7.2894   5.2857   37.852   5.8579   22.598   7.5880 15.25420 9.586124 
1 1 1    6   -1   29 o   11.735   5.2577  -1.0616   3.3266  -2.8057   4.4026   1.2591   5.0785   12.462   5.7595   16.280   6.8980 -3.817853 8.986337 
1 1 1    6   -1   30 o   21.124   6.5267   6.6705   3.9640   11.672   5.9121   2.5858   5.3429   27.058   7.8844   17.436   7.2083 9.622171 10.68288 
1 1 1    6    0    0 o  123.480   3.7633  199.369   12.135  199.369   12.135   0.0000   0.0000  123.480   3.7633  ?   ?  0.000000 3.763277 
1 1 1    6    0    1 o  139.532   3.9192  254.586   14.281   0.0000   0.0000  254.586   14.281  ?   ?   139.532   3.9192 0.000000 3.919151 
1 1 1    6    0    2 o  164.096   2.9890  351.881   12.809  356.772   18.301  347.184   17.934  165.167   4.2429  162.935   4.2146 2.232819 5.980448 
1 1 1    6    0    4 o  321.335   5.1747  1350.58   43.425  1330.58   73.534  1361.30   53.810  318.426   8.8428  322.463   6.3898 -4.036926 10.90982 
1 1 1    6    0    5 o  174.684   3.0945  398.651   14.117  393.794   19.784  403.689   20.150  173.572   4.3644  175.738   4.3905 -2.165985 6.190695 
1 1 1    6    0    6 o   72.165   2.7706   68.026   5.2215   73.638   7.5060   62.764   7.2685   74.971   3.8466   69.185   4.0404 5.785812 5.578675 
1 1 1    6    0    7 o  209.291   3.3985  572.268   18.575  590.566   26.982  555.784   25.610  212.550   4.8610  206.201   4.7558 6.349335 6.800519 
1 1 1    6    0    8 o  209.945   3.4203  575.878   18.753  587.144   26.908  565.238   26.149  211.926   4.8618  207.937   4.8153 3.988739 6.842821 
1 1 1    6    0    9 o   24.571   4.9919   8.1813   3.0939   8.4890   4.3126   7.8551   4.4411   25.012   6.5316   24.166   6.7679 0.8461704 9.405604 
1 1 1    6    0   10 o  398.418   5.3032  2076.34   55.179  2039.72   76.665  2115.71   79.481  394.556   7.4404  401.812   7.5744 -7.256775 10.61746 
1 1 1    6    0   11 o  254.551   3.8413  847.018   25.535  860.755   36.643  834.049   35.604  256.461   5.4711  252.458   5.4003 4.002609 7.687424 
1 1 1    6    0   12 o   62.232   4.3026   50.903   6.9497   0.0000   0.0000   50.903   6.9497  ?   ?    62.232   4.3026 0.000000 4.302598 
1 1 1    6    0   13 o  137.219   2.9491  246.140   10.568  235.646   14.671  257.459   15.236  134.186   4.1865  140.261   4.1596 -6.075241 5.901605 
1 1 1    6    0   14 o  106.363   2.8679  147.923   7.9662  152.239   11.413  143.822   11.124  107.830   4.0530  104.806   4.0642 3.023865 5.739782 
1 1 1    6    0   15 o   96.395   2.9280  121.543   7.3708  123.369   10.525  119.786   10.325   97.030   4.1537   95.612   4.1352 1.418198 5.861155 
1 1 1    6    0   16 o  100.679   4.1779  132.891   10.985  132.891   10.985   0.0000   0.0000  100.679   4.1779  ?   ?  0.000000 4.177903 
1 1 1    6    0   17 o  105.873   2.9555  146.697   8.1717  146.922   11.578  146.474   11.535  105.834   4.1891  105.673   4.1798 0.1606369 5.917694 
1 1 1    6    0   18 o  102.874   2.9817  138.538   8.0105  130.258   11.067  147.650   11.610   99.623   4.2538  106.073   4.1910 -6.450256 5.971545 
1 1 1    6    0   19 o  106.943   2.9792  149.744   8.3206  150.337   11.782  149.155   11.752  107.010   4.2160  106.587   4.2220 0.4222565 5.966567 
1 1 1    6    0   20 o   80.667   3.0711   85.241   6.4697   85.361   9.0201   85.115   9.2847   80.487   4.3070   80.347   4.4422 0.1398010 6.187304 
1 1 1    6    0   22 o   46.827   3.6959   28.996   4.4829   28.672   6.2289   29.345   6.4569   46.269   5.2478   46.786   5.3826 -0.5172234 7.517461 
1 1 1    6    0   23 o  129.714   3.1831  221.060   10.783  221.191   15.120  220.924   15.382  129.365   4.4754  129.258   4.5569 0.1067963 6.387034 
1 1 1    6    0   25 o   39.310   4.0524   20.734   4.1005   22.141   5.6781   19.201   5.9279   40.183   5.5599   37.107   6.3452 3.075821 8.436454 
1 1 1    6    0   26 o   84.039   3.2201   93.487   7.0673   93.731   9.7379   93.216   10.273   83.511   4.4814   83.134   4.7514 0.3766479 6.531384 
1 1 1    6    0   27 o   48.560   5.7558   32.885   7.1572   0.0000   0.0000   32.885   7.1572  ?   ?    48.560   5.7558 0.000000 5.755825 
1 1 1    6    0   28 o   52.913   5.3237   39.016   7.2566   0.0000   0.0000   39.016   7.2566  ?   ?    52.913   5.3237 0.000000 5.323653 
1 1 1    6    0   29 o   66.596   3.6019   59.959   6.2411   62.256   8.9404   57.775   8.7163   66.677   5.1749   64.161   5.2479 2.516396 7.370205 
1 1 1    6    0   30 o   17.795   6.3230   4.3134   3.6911   4.5959   5.2231   4.0316   5.2170   19.119   7.3806   18.573   7.3162 0.5467606 10.39229 
1 1 1    6    1    0 o  158.580   2.8751  328.622   11.907  330.690   16.917  326.592   16.762  159.016   4.0737  158.029   4.0615 0.9875641 5.752489 
1 1 1    6    1    1 o  183.405   3.0805  439.598   14.755  465.615   21.856  417.814   20.000  188.668   4.4359  178.732   4.2847 9.936157 6.167377 
1 1 1    6    1    5 o  242.444   5.2020  768.572   32.936  768.572   32.936   0.0000   0.0000  242.444   5.2020  ?   ?  0.000000 5.202005 
1 1 1    6    1    6 f  109.702   2.7445  157.199   7.8627  155.734   11.090  158.681   11.149  109.171   3.8898  110.199   3.8741 -1.028267 5.489958 
1 1 1    6    1    7 o  106.463   2.7532  148.052   7.6546  148.400   10.823  147.704   10.828  106.568   3.8888  106.318   3.8998 0.2503128 5.507329 
1 1 1    6    1    9 o  164.843   4.3469  355.191   18.713   0.0000   0.0000  355.191   18.713  ?   ?   164.843   4.3469 0.000000 4.346858 
1 1 1    6    1   10 o  356.543   4.8520  1662.47   45.178  1685.40   64.951  1640.99   62.880  358.707   6.9335  353.970   6.8023 4.736816 9.713128 
1 1 1    6    1   11 o  171.543   4.4689  384.864   20.020   0.0000   0.0000  384.864   20.020  ?   ?   171.543   4.4689 0.000000 4.468933 
1 1 1    6    1   12 f  190.601   3.3113  474.920   16.482  502.952   24.365  451.270   22.380  196.023   4.7596  185.693   4.6151 10.33092 6.629700 
1 1 1    6    1   13 o  224.353   3.5943  658.421   21.059  697.600   31.290  625.979   28.473  230.707   5.1934  218.575   4.9882 12.13228 7.200910 
1 1 1    6    1   14 o  155.188   4.3523  315.526   17.639   0.0000   0.0000  315.526   17.639  ?   ?   155.188   4.3523 0.000000 4.352280 
1 1 1    6    1   15 o   63.772   3.0286   53.207   5.0438   48.874   6.8694   58.275   7.4294   60.904   4.3476   66.537   4.2986 -5.632992 6.113881 
1 1 1    6    1   16 o  194.622   3.4056  495.954   17.309  488.034   24.204  504.244   24.763  192.798   4.8072  195.967   4.8387 -3.168747 6.820673 
1 1 1    6    1   17 o   56.431   3.2542   41.837   4.7755   40.361   6.6670   43.392   6.8436   55.243   4.6648   57.302   4.6122 -2.058853 6.559967 
1 1 1    6    1   18 o  148.899   3.1400  290.326   12.210  306.129   17.774  276.204   16.802  152.678   4.4578  145.028   4.4363 7.650192 6.289088 
1 1 1    6    1   19 o  215.057   3.6285  606.393   20.378  573.012   27.526  646.882   30.315  208.653   5.0515  221.629   5.2377 -12.97585 7.276701 
1 1 1    6    1   21 o   69.526   3.2252   63.395   5.8559   68.280   8.3667   58.703   8.1989   71.875   4.4797   66.572   4.7471 5.303032 6.527106 
1 1 1    6    1   22 o   70.191   3.2382   64.674   5.9358   68.628   8.3847   60.702   8.4043   71.995   4.4817   67.625   4.7898 4.370384 6.559573 
1 1 1    6    1   23 o  124.123   3.1702  202.513   10.276  206.294   14.506  198.704   14.560  124.877   4.4480  122.521   4.5504 2.355415 6.363291 
1 1 1    6    1   24 o  115.937   3.1894  177.122   9.6566  180.778   13.711  173.524   13.603  116.603   4.5026  114.213   4.5606 2.390244 6.408765 
1 1 1    6    1   25 o   22.127   5.8221   6.8733   3.4098   12.386   4.7668   1.0974   4.8794   29.621   6.3528   16.381   6.8400 13.23906 9.335035 
1 1 1    6    1   26 o   61.115   3.4264   49.734   5.4465   49.854   7.3525   49.588   8.1079   60.688   4.6751   60.275   5.2018 0.4131126 6.993991 
1 1 1    6    1   27 f   23.820   5.4733   8.0909   3.3333   7.3509   4.4371   9.0495   5.0502   22.590   6.8924   24.827   7.3022 -2.236410 10.04130 
1 1 1    6    1   28 o   60.575   5.2887   51.106   8.2824   0.0000   0.0000   51.106   8.2824  ?   ?    60.575   5.2887 0.000000 5.288670 
1 1 1    6    1   29 o   14.922   5.9638   2.0186   3.5138   6.8190   5.4224  -1.4566   4.6136   21.699   7.6686   13.572   6.1268 8.126806 9.815606 
1 1 1    6    1   30 o   23.643   6.3939   8.4965   4.0430   6.7194   5.5136   10.563   5.9460   21.385   7.7137   25.642   8.0052 -4.256927 11.11685 
1 1 1    6    2    0 o  128.649   2.6720  216.243   8.9773  211.576   12.548  221.138   12.849  127.214   3.7768  130.057   3.7832 -2.842606 5.345737 
1 1 1    6    2    1 o  356.914   4.7805  1666.41   44.559  1664.27   62.923  1668.56   63.108  356.362   6.7613  356.818   6.7724 -0.4564819 9.569742 
1 1 1    6    2    3 o  397.167   5.2333  2063.22   54.280  2018.29   74.880  2112.98   78.798  392.503   7.3051  401.566   7.5139 -9.063477 10.47967 
1 1 1    6    2    4 o  190.572   3.1906  474.483   15.879  485.608   22.856  464.103   22.077  192.740   4.5408  188.426   4.4864 4.313705 6.383324 
1 1 1    6    2    5 o  365.007   4.9072  1741.68   46.777  1752.05   66.621  1731.60   65.693  365.876   6.9724  363.741   6.9156 2.135254 9.820395 
1 1 1    6    2    6 o  207.329   3.3778  561.586   18.289  543.406   25.209  581.788   26.574  203.893   4.7344  210.967   4.8233 -7.073639 6.758605 
1 1 1    6    2    7 o  319.422   4.4448  1333.57   37.078  1312.28   51.572  1356.34   53.344  316.714   6.2353  321.976   6.3441 -5.262482 8.895274 
1 1 1    6    2    8 o  320.689   4.4641  1344.29   37.386  1381.06   54.367  1311.31   51.495  324.862   6.4082  316.572   6.2287 8.290161 8.936561 
1 1 1    6    2    9 o  131.072   2.9082  224.441   9.9546  217.264   13.891  232.018   14.272  128.926   4.1257  133.233   4.1020 -4.306412 5.817907 
1 1 1    6    2   10 o  323.675   4.5056  1369.95   38.085  1380.79   54.307  1359.46   53.425  324.717   6.4040  322.207   6.3492 2.510498 9.017952 
1 1 1    6    2   11 o  214.764   3.4877  602.926   19.561  623.904   28.442  584.098   26.945  218.344   4.9880  211.273   4.8836 7.070450 6.980721 
1 1 1    6    2   12 o  114.211   4.1053  170.666   12.245   0.0000   0.0000  170.666   12.245  ?   ?   114.211   4.1053 0.000000 4.105317 
1 1 1    6    2   13 o  232.355   3.6559  706.403   22.184  708.592   31.551  704.262   31.197  232.474   5.1970  231.770   5.1542 0.7037201 7.319472 
1 1 1    6    2   14 o   72.747   2.9428   69.217   5.5907   84.710   8.3633   56.701   7.5170   80.422   3.9821   65.628   4.4116 14.79469 5.942961 
1 1 1    6    2   15 o  150.485   3.0921  296.332   12.152  308.121   17.673  285.761   16.735  153.279   4.4151  147.623   4.3409 5.655685 6.191631 
1 1 1    6    2   16 o  137.721   3.0520  248.238   10.977  256.134   15.724  240.732   15.332  139.735   4.3088  135.465   4.3338 4.270081 6.111245 
1 1 1    6    2   17 o  127.830   4.3063  214.455   14.376   0.0000   0.0000  214.455   14.376  ?   ?   127.830   4.3063 0.000000 4.306347 
1 1 1    6    2   18 o  167.041   3.2627  365.499   14.233  383.578   20.685  349.243   19.614  170.848   4.6362  163.029   4.6070 7.819351 6.535913 
1 1 1    6    2   20 o   93.197   3.0745  113.819   7.4828  109.593   10.330  118.486   10.854   91.290   4.3328   94.915   4.3790 -3.624557 6.160282 
1 1 1    6    2   21 o   40.523   3.9773   21.795   4.1549   19.363   5.5991   24.775   6.1982   37.799   5.8620   42.899   5.6716 -5.100746 8.156567 
1 1 1    6    2   22 o   94.671   3.1618  117.672   7.8172  120.278   10.782  114.784   11.350   95.488   4.3238   93.087   4.6838 2.401093 6.374430 
1 1 1    6    2   23 o  111.828   3.1239  164.469   9.1231  168.725   12.858  160.155   12.947  112.883   4.3615  109.926   4.5099 2.956718 6.273906 
1 1 1    6    2   24 o   47.982   3.6595   30.621   4.5509   27.614   6.1548   34.248   6.7595   45.083   5.3308   50.305   5.2213 -5.221836 7.461867 
1 1 1    6    2   25 o   69.438   3.3040   63.791   5.9915   68.849   8.3782   58.497   8.5715   71.608   4.5031   65.758   5.0294 5.850296 6.750794 
1 1 1    6    2   26 o   43.172   3.9319   25.114   4.3844   29.551   5.9314   19.769   6.5099   46.453   4.9663   37.034   6.9871 9.418827 8.572292 
1 1 1    6    2   27 o   51.784   3.7397   36.128   5.0235   40.039   7.0956   32.198   7.1129   53.834   5.1083   47.846   5.8119 5.987991 7.737707 
1 1 1    6    2   28 o   44.965   5.7932   28.789   6.6447   28.789   6.6447   0.0000   0.0000   44.965   5.7932  ?   ?  0.000000 5.793230 
1 1 1    6    2   29 o   44.767   4.3994   27.815   5.0769   37.099   7.6098   20.368   6.8154   50.665   5.8595   36.317   7.4363 14.34853 9.467376 
1 1 1    6    2   30 o   24.836   6.5190   9.4560   4.2818   12.279   6.1663   6.8271   5.9501   27.439   8.0684   21.570   7.9760 5.869934 11.34532 
1 1 1    6    3    0 o  224.897   3.4315  661.001   20.154  650.703   28.127  671.867   28.892  223.046   4.8288  226.639   4.8815 -3.594025 6.866327 
1 1 1    6    3    3 o  168.441   3.0170  370.657   13.271  387.954   19.451  355.592   18.153  172.283   4.3232  164.944   4.2142 7.338089 6.037344 
1 1 1    6    3    4 o  234.481   3.5773  718.370   21.906  711.570   30.746  725.381   31.218  233.296   5.0464  235.548   5.0750 -2.251526 7.156960 
1 1 1    6    3    5 o  222.638   3.4904  647.604   20.294  651.548   28.898  643.767   28.506  223.250   4.9566  221.915   4.9188 1.335114 6.983016 
1 1 1    6    3    6 o  147.141   2.9399  282.823   11.297  308.908   16.870  261.616   15.211  153.744   4.2018  141.489   4.1166 12.25481 5.882313 
1 1 1    6    3    7 o  261.028   3.8642  890.377   26.341  871.990   36.569  910.208   37.976  258.222   5.4228  263.814   5.5121 -5.591400 7.732397 
1 1 1    6    3    8 o  204.827   3.3803  548.174   18.082  539.622   25.351  557.031   25.798  203.157   4.7782  206.408   4.7859 -3.250778 6.762844 
1 1 1    6    3    9 o  188.670   3.2502  465.125   16.014  480.888   23.216  450.817   22.119  191.772   4.6357  185.683   4.5614 6.088562 6.503492 
1 1 1    6    3   10 o  305.048   6.1169  1218.69   48.730   0.0000   0.0000  1218.69   48.730  ?   ?   305.048   6.1169 0.000000 6.116905 
1 1 1    6    3   11 o   77.770   2.9300   79.046   5.9509   86.309   8.5234   72.139   8.3122   81.233   4.0178   74.131   4.3122 7.101418 5.893919 
1 1 1    6    3   12 o  234.616   3.6773  720.073   22.531  726.691   32.144  713.680   31.591  235.472   5.2271  233.362   5.1836 2.110428 7.361556 
1 1 1    6    3   13 o   56.168   3.1307   41.392   4.5739   38.349   6.1883   45.056   6.7907   53.922   4.4338   58.470   4.4813 -4.548775 6.304019 
1 1 1    6    3   14 o   51.013   3.1890   34.185   4.2271   39.672   6.0827   29.061   5.8785   54.850   4.2803   46.810   4.8806 8.040329 6.491654 
1 1 1    6    3   15 o  152.022   3.1142  302.457   12.364  287.817   16.820  319.667   18.236  148.137   4.3477  156.098   4.4735 -7.961151 6.238127 
1 1 1    6    3   16 o  135.310   3.0613  239.659   10.817  241.285   15.281  238.026   15.316  135.603   4.3150  134.678   4.3546 0.9247437 6.130404 
1 1 1    6    3   17 o  105.893   4.2611  147.183   11.784  147.183   11.784   0.0000   0.0000  105.893   4.2611  ?   ?  0.000000 4.261129 
1 1 1    6    3   19 o   67.632   3.1782   59.934   5.6135   56.478   7.6873   63.882   8.2165   65.383   4.5300   69.553   4.5486 -4.169617 6.419538 
1 1 1    6    3   20 o  105.499   3.0858  145.900   8.5018  150.194   11.915  141.446   12.135  106.851   4.2698  103.653   4.4829 3.197945 6.190969 
1 1 1    6    3   21 o   43.436   3.7713   24.988   4.2355   31.399   5.9162   18.247   6.0664   48.554   4.7257   36.468   6.6134 12.08620 8.128292 
1 1 1    6    3   22 o  111.361   3.1358  162.902   9.1195  158.475   12.427  168.068   13.424  109.537   4.3443  112.739   4.5594 -3.201187 6.297757 
1 1 1    6    3   23 o   85.034   3.1574   95.207   7.0115   95.742   9.7657   94.637   10.073   84.825   4.4238   84.271   4.5944 0.5541687 6.377972 
1 1 1    6    3   24 o   73.729   3.1995   71.754   6.1605   67.764   8.3100   76.622   9.1791   71.145   4.4957   75.595   4.6725 -4.449715 6.484106 
1 1 1    6    3   25 o   83.798   3.2475   92.971   7.1068   96.700   9.8532   88.928   10.260   84.837   4.4630   81.132   4.8650 3.704201 6.602002 
1 1 1    6    3   26 o   74.383   3.3381   73.609   6.4843   85.552   9.3266   62.435   9.0213   79.470   4.5125   67.474   5.1588 11.99639 6.853887 
1 1 1    6    3   27 o   50.180   3.9006   34.104   5.0714   45.204   7.3513   24.025   7.0052   57.201   4.9706   40.550   6.8599 16.65157 8.471372 
1 1 1    6    3   28 o   45.132   4.3022   28.040   5.0092   44.500   7.8165   16.569   6.5253   56.168   5.3952   32.704   7.7575 23.46409 9.449146 
1 1 1    6    3   29 o   48.828   4.2543   33.040   5.3707   45.558   8.2462   23.818   7.0776   56.166   5.7010   39.414   7.1390 16.75198 9.135967 
1 1 1    6    4    2 o  269.526   3.8872  949.292   27.361  950.653   38.789  947.945   38.600  269.615   5.5090  269.233   5.4899 0.3828430 7.777424 
1 1 1    6    4    3 o  376.939   5.0170  1857.51   49.387  1907.22   71.854  1812.99   67.992  381.705   7.2083  372.184   6.9953 9.521149 10.04459 
1 1 1    6    4    4 o  425.939   5.5605  2372.41   61.853  2402.54   88.799  2344.02   86.204  428.313   7.9388  423.085   7.8019 5.227875 11.13080 
1 1 1    6    4    5 o  594.851   7.4804  4632.89  116.206  4685.53  166.701  4583.13  162.076  597.385   10.685  590.876   10.503 6.509460 14.98322 
1 1 1    6    4    6 o   62.485   2.8863   51.004   4.7100   52.974   6.7197   49.101   6.6036   63.537   4.0712   61.153   4.1596 2.383823 5.820397 
1 1 1    6    4    7 o  273.071   3.9981  974.545   28.511  963.097   39.892  986.500   40.764  271.344   5.6296  274.616   5.6841 -3.272369 8.000039 
1 1 1    6    4    8 o  271.607   5.6249  965.190   39.898  965.190   39.898   0.0000   0.0000  271.607   5.6249  ?   ?  0.000000 5.624927 
1 1 1    6    4    9 o  135.679   4.1825  240.688   14.820   0.0000   0.0000  240.688   14.820  ?   ?   135.679   4.1825 0.000000 4.182496 
1 1 1    6    4   10 o  113.000   2.8944  166.867   8.5413  175.363   12.262  158.860   11.904  115.797   4.0549  110.210   4.1361 5.586845 5.792182 
1 1 1    6    4   11 o   93.916   4.0622  115.406   9.9630  115.406   9.9630   0.0000   0.0000   93.916   4.0622  ?   ?  0.000000 4.062167 
1 1 1    6    4   12 o  155.734   3.0858  317.159   12.550  335.134   18.330  301.296   17.219  159.964   4.3878  151.678   4.3471 8.286362 6.176562 
1 1 1    6    4   13 o  211.389   3.5111  584.885   19.383  583.227   27.357  586.557   27.467  210.836   4.9685  211.436   4.9743 -0.5997467 7.030597 
1 1 1    6    4   14 o   29.552   4.3013   11.688   3.2222   8.1986   4.3850   15.784   4.7506   24.535   6.6689   34.230   5.5006 -9.694508 8.644696 
1 1 1    6    4   15 o   68.066   3.0229   60.633   5.3733   61.601   7.4659   59.592   7.7394   68.407   4.1994   67.247   4.4318 1.159927 6.105409 
1 1 1    6    4   16 o   93.926   4.7313  116.198   11.568  126.415   17.183  107.728   15.644   97.547   6.7875   90.034   6.7016 7.513390 9.538448 
1 1 1    6    4   18 o   72.135   3.0793   68.155   5.8009   63.967   7.8911   73.079   8.5568   69.643   4.3608   74.446   4.4211 -4.803352 6.209860 
1 1 1    6    4   19 o  110.289   3.0628  159.387   8.8215  167.623   12.539  151.317   12.413  112.920   4.2520  107.256   4.4316 5.663795 6.141582 
1 1 1    6    4   20 o   33.572   4.4307   15.094   3.7897   15.654   4.9134   14.272   5.9542   33.930   5.7503   32.078   7.2750 1.852558 9.273190 
1 1 1    6    4   21 o  120.355   3.1568  190.151   9.9223  179.309   13.373  203.429   14.799  116.585   4.3924  124.128   4.5654 -7.542946 6.335300 
1 1 1    6    4   22 o   22.796   5.3878   7.1944   3.1568   6.2472   3.9695   8.8241   5.2068   21.461   6.5128   25.254   7.4108 -3.792723 9.865909 
1 1 1    6    4   23 o  119.075   3.2051  186.938   9.9669  198.410   14.272  176.016   13.926  122.118   4.4750  114.941   4.6392 7.177589 6.445793 
1 1 1    6    4   24 o   17.859   5.7989   4.2281   3.0946  -0.9885   3.7715   14.976   5.4136   12.858   5.6892   32.530   6.5981 -19.67154 8.712192 
1 1 1    6    4   25 o   60.405   3.4398   48.634   5.4038   53.106   7.5166   43.850   7.7742   62.625   4.6288   56.546   5.3273 6.078724 7.057283 
1 1 1    6    4   26 o   44.704   4.0602   27.099   4.6885   25.481   6.2131   29.238   7.1451   42.575   5.7338   45.396   6.1881 -2.821091 8.436171 
1 1 1    6    4   27 o   44.849   4.1414   27.470   4.7957   28.027   6.7244   26.894   6.8415   44.307   5.9630   43.219   6.2425 1.088310 8.632836 
1 1 1    6    4   28 o   36.350   4.8561   18.629   4.4946   18.591   6.4340   18.666   6.2814   34.788   7.3141   34.998   7.1150 -0.2101631 10.20390 
1 1 1    6    4   29 o   46.456   4.4388   30.147   5.3196   34.874   7.5474   25.479   7.4989   48.688   6.0675   40.496   7.3619 8.191940 9.539979 
1 1 1    6    5    0 o  397.413   5.2287  2065.07   54.267  2115.79   78.817  2019.36   74.827  401.975   7.5080  392.739   7.2956 9.236389 10.46884 
1 1 1    6    5    1 o  281.296   3.9940  1034.00   29.341  1038.85   41.737  1029.27   41.255  281.845   5.6704  280.544   5.6310 1.301025 7.991303 
1 1 1    6    5    2 o  125.844   2.7360  206.863   8.9916  204.852   12.660  208.911   12.773  125.209   3.8717  126.443   3.8682 -1.234436 5.472915 
1 1 1    6    5    3 o  132.891   2.8072  230.685   9.7424  233.567   13.843  227.857   13.714  133.694   3.9648  132.049   3.9767 1.644867 5.615476 
1 1 1    6    5    4 o  278.038   4.0079  1010.22   29.102  1016.76   41.432  1003.85   40.885  278.825   5.6900  277.052   5.6508 1.772522 8.019226 
1 1 1    6    5    5 o   87.704   2.7376  100.479   6.2703   92.657   8.5369  109.642   9.2398   84.205   3.8821   91.598   3.8626 -7.393707 5.476383 
1 1 1    6    5    6 o  246.564   3.7184  794.434   23.943  799.188   33.987  789.750   33.737  247.204   5.2645  245.740   5.2569 1.463593 7.439762 
1 1 1    6    5    7 o  104.519   2.7835  142.714   7.5976  131.129   10.239  156.908   11.333  100.163   3.9143  109.566   3.9609 -9.402893 5.568684 
1 1 1    6    5    8 o  116.672   2.8449  177.850   8.6682  185.499   12.380  170.493   12.141  119.120   3.9795  114.198   4.0710 4.922806 5.692961 
1 1 1    6    5    9 o  181.542   3.2180  430.753   15.257  404.520   20.456  463.643   22.904  175.850   4.4542  188.247   4.6590 -12.39679 6.445654 
1 1 1    6    5   10 o  224.591   3.5901  659.637   21.057  641.916   28.922  679.623   30.716  221.396   5.0023  227.784   5.1635 -6.387985 7.189198 
1 1 1    6    5   11 o   74.736   2.9826   73.028   5.8213   69.733   7.9806   76.775   8.5099   72.862   4.2121   76.457   4.2792 -3.595093 6.004434 
1 1 1    6    5   12 o   86.126   2.9023   97.009   6.5280   92.765   8.9232  101.895   9.5752   84.159   4.0600   88.197   4.1572 -4.037659 5.810835 
1 1 1    6    5   13 o  118.855   2.9325  184.806   9.1023  181.190   12.527  188.851   13.249  117.583   4.0794  120.027   4.2267 -2.444046 5.874253 
1 1 1    6    5   14 o  162.424   3.1677  345.318   13.436  337.186   18.361  354.695   19.715  160.323   4.3854  164.396   4.5922 -4.073120 6.349755 
1 1 1    6    5   16 f  170.442   3.7978  380.929   16.904  398.210   21.391  352.192   27.586  174.069   4.7057  163.235   6.4710 10.83403 8.001114 
1 1 1    6    5   17 o   91.815   3.0104  110.390   7.2183  109.805   9.9641  111.037   10.471   91.451   4.1721   91.939   4.3611 -0.4884033 6.035408 
1 1 1    6    5   18 o   54.058   5.3035   38.893   7.3907   0.0000   0.0000   38.893   7.3907  ?   ?    54.058   5.3035 0.000000 5.303450 
1 1 1    6    5   19 o   49.798   3.5234   32.709   4.5526   31.070   5.9592   35.006   7.0553   48.320   4.7854   51.204   5.3554 -2.883907 7.181915 
1 1 1    6    5   20 o   51.620   3.5654   35.173   4.7770   32.144   6.3340   39.169   7.2744   49.069   5.0133   54.172   5.2061 -5.102875 7.227480 
1 1 1    6    5   21 o   32.540   4.6954   14.288   3.8746   20.888   5.2490   6.3874   5.7433   39.338   5.2397   22.726   7.9022 16.61203 9.481523 
1 1 1    6    5   22 o   69.642   3.3062   63.909   6.0130   62.979   8.0208   65.102   9.0858   68.731   4.4933   69.708   5.0247 -0.9765091 6.740667 
1 1 1    6    5   23 o   90.360   3.1665  107.753   7.4722  108.863   10.262  106.499   10.902   90.403   4.3466   89.154   4.6989 1.249130 6.400966 
1 1 1    6    5   24 o   23.359   5.6746   7.7085   3.4274   7.1413   4.4580   8.5283   5.3599   22.559   6.9134   24.519   7.5916 -1.959913 10.26777 
1 1 1    6    5   25 o  110.580   3.2595  162.533   9.4128  179.202   13.670  147.502   12.981  115.157   4.5454  104.302   4.7655 10.85506 6.585621 
1 1 1    6    5   26 o   27.495   5.2302   10.722   3.6182   4.9319   4.4138   22.585   6.3177   19.374   6.9110   39.609   6.3201 -20.23528 9.365129 
1 1 1    6    5   27 o   29.730   5.4754   12.705   4.0946   16.998   6.2698   9.5123   5.4068   33.389   7.3861   24.932   7.6087 8.457876 10.60412 
1 1 1    6    5   28 o   15.705   6.3316   2.2965   3.9984  -2.2161   5.6041   6.9755   5.7065   14.418   6.6030   21.733   7.8462 -7.314790 10.25487 
1 1 1    6    6    0 o  229.464   3.4808  687.925   20.859  673.864   28.851  703.324   30.192  227.045   4.8659  231.948   4.9843 -4.903625 6.965619 
1 1 1    6    6    1 o  259.094   3.7894  877.159   25.640  886.531   36.522  868.052   36.005  260.384   5.3709  257.658   5.3509 2.726715 7.581431 
1 1 1    6    6    2 o  234.003   3.5612  715.449   21.763  708.648   30.373  722.625   31.198  232.818   4.9955  235.098   5.0815 -2.279663 7.125750 
1 1 1    6    6    3 o  240.824   5.1684  758.326   32.505   0.0000   0.0000  758.326   32.505  ?   ?   240.824   5.1684 0.000000 5.168360 
1 1 1    6    6    4 o  159.001   3.0134  330.276   12.513  338.939   17.885  321.970   17.512  161.033   4.2529  156.950   4.2725 4.083359 6.028406 
1 1 1    6    6    5 o  276.677   5.6851  1001.44   41.077   0.0000   0.0000  1001.44   41.077  ?   ?   276.677   5.6851 0.000000 5.685060 
1 1 1    6    6    6 o  118.597   2.8256  183.754   8.7513  188.541   12.389  178.986   12.364  120.102   3.9499  117.017   4.0458 3.085884 5.654206 
1 1 1    6    6    7 o  280.265   4.0639  1026.92   29.744  1041.19   42.395  1013.10   41.743  282.029   5.7560  278.200   5.7456 3.828949 8.132846 
1 1 1    6    6    8 o  273.190   4.0081  975.974   28.595  1019.25   41.964  938.458   39.071  278.962   5.7602  267.701   5.5887 11.26068 8.025767 
1 1 1    6    6    9 o  152.629   3.0551  304.517   12.178  305.699   17.046  303.285   17.403  152.846   4.2704  152.233   4.3775 0.6129150 6.115462 
1 1 1    6    6   10 o  102.034   2.8764  136.105   7.6646  138.982   10.697  133.070   10.988  103.050   3.9746  100.823   4.1733 2.227272 5.763153 
1 1 1    6    6   11 o  122.792   2.9470  197.188   9.4504  201.109   13.277  193.162   13.455  123.916   4.1028  121.430   4.2428 2.485649 5.902019 
1 1 1    6    6   12 o  224.853   3.6209  662.031   21.263  670.217   30.068  653.843   30.072  225.930   5.0961  223.137   5.1605 2.792480 7.252635 
1 1 1    6    6   13 o  100.940   2.9422  133.316   7.7557  127.198   10.366  141.093   11.689   98.508   4.0296  103.719   4.3153 -5.211662 5.904194 
1 1 1    6    6   15 o   95.991   2.9769  120.623   7.4625  121.672   10.167  119.398   10.987   96.304   4.0427   95.357   4.4121 0.9471283 5.984170 
1 1 1    6    6   16 o  116.575   3.0081  177.946   9.1579  173.620   12.352  183.227   13.647  115.010   4.1126  118.100   4.4247 -3.090500 6.040823 
1 1 1    6    6   17 o  147.173   3.1795  283.792   12.220  282.444   16.826  285.297   17.777  146.596   4.3951  147.284   4.6219 -0.6880493 6.377995 
1 1 1    6    6   18 o  105.827   4.2609  147.278   11.776  147.278   11.776   0.0000   0.0000  105.827   4.2609  ?   ?  0.000000 4.260900 
1 1 1    6    6   19 o  164.081   3.3438  353.328   14.328  343.565   19.582  364.579   21.021  161.419   4.6452  166.212   4.8429 -4.793304 6.710538 
1 1 1    6    6   20 o   44.104   3.7732   25.783   4.3041   25.396   5.5439   26.371   6.8287   43.532   4.9653   44.096   6.0926 -0.5639305 7.859642 
1 1 1    6    6   21 o   88.770   3.1426  103.641   7.2853   97.234   9.6974  111.942   11.038   85.594   4.3526   91.763   4.6209 -6.168846 6.348081 
1 1 1    6    6   22 o  104.948   3.1953  145.247   8.7574  149.281   12.100  140.809   12.691  105.941   4.3734  102.732   4.7303 3.209633 6.442280 
1 1 1    6    6   23 o   32.434   4.5127   14.319   3.7189   11.020   4.9362   18.650   5.6554   27.756   6.8513   36.543   6.1441 -8.786245 9.202758 
1 1 1    6    6   24 o   18.667   5.6171   4.8381   2.9619   3.0356   3.7752   7.7240   4.7769   16.750   6.3211   23.279   7.1601 -6.528774 9.551090 
1 1 1    6    6   25 o   46.253   3.9984   28.979   4.7822   35.432   6.7737   22.566   6.7524   50.577   5.2025   39.447   6.8002 11.12970 8.562074 
1 1 1    6    6   26 o   32.986   4.8861   15.242   4.0818   16.152   5.6872   14.275   5.8618   32.995   6.8254   30.674   7.4024 2.321512 10.06880 
1 1 1    6    6   28 o   33.294   5.7570   16.328   4.8244   17.505   6.9419   15.228   6.7096   32.717   8.1539   30.385   8.2452 2.331800 11.59616 
1 1 1    6    7    0 o  203.284   3.2711  539.894   17.365  555.131   24.983  525.650   24.155  206.075   4.6421  200.530   4.6125 5.545074 6.544055 
1 1 1    6    7    1 f  244.030   3.6617  778.139   23.336  773.756   32.732  782.671   33.278  243.258   5.1524  244.652   5.2086 -1.393631 7.326447 
1 1 1    6    7    2 o  483.788   6.1992  3062.55   78.323  3103.28  112.346  3024.05  109.249  486.467   8.8432  480.248   8.7108 6.219696 12.41287 
1 1 1    6    7    3 o  261.248   3.8459  891.948   26.239  875.832   36.326  909.529   37.941  258.773   5.3753  263.693   5.5096 -4.919952 7.697340 
1 1 1    6    7    4 o  213.804   3.4258  597.328   19.128  602.310   27.055  592.349   27.047  214.616   4.8272  212.832   4.8662 1.784622 6.854352 
1 1 1    6    7    5 o  337.865   4.6397  1492.78   40.938  1544.95   59.960  1447.22   56.031  343.443   6.6852  332.438   6.4539 11.00519 9.292147 
1 1 1    6    7    6 o   58.627   4.3127   45.189   6.5566   45.189   6.5566   0.0000   0.0000   58.627   4.3127  ?   ?  0.000000 4.312733 
1 1 1    6    7    7 o  172.075   3.1591  387.009   14.196  392.013   20.076  382.005   20.078  173.101   4.4410  170.873   4.4993 2.228409 6.321871 
1 1 1    6    7    8 o   12.456   5.2659   0.1149   2.9489  -4.4126   3.8167   6.8202   4.6449   10.865   5.1308   22.836   7.0665 -11.97107 8.732734 
1 1 1    6    7    9 o   51.688   3.2980   35.083   4.4285   37.418   6.0492   32.385   6.5009   53.277   4.3868   49.446   5.1080 3.831165 6.733196 
1 1 1    6    7   10 o  132.301   2.9695  228.919   10.260  233.751   14.411  223.953   14.611  133.591   4.1307  130.746   4.2790 2.844666 5.947499 
1 1 1    6    7   11 o  144.772   3.0446  274.216   11.511  268.880   15.806  280.244   16.797  143.226   4.2257  146.198   4.3994 -2.972092 6.100126 
1 1 1    6    7   12 o   53.764   8.6527   39.328   11.737   0.0000   0.0000   39.328   11.737  ?   ?    53.764   8.6527 0.000000 8.652663 
1 1 1    6    7   14 o  153.167   3.1789  307.217   12.715  306.151   17.552  308.394   18.445  152.699   4.4015  153.217   4.6099 -0.5175781 6.373729 
1 1 1    6    7   15 o  113.624   3.0000  169.046   8.9021  186.418   12.777  152.660   12.410  119.175   4.1054  107.804   4.4079 11.37174 6.023602 
1 1 1    6    7   16 o  119.937   3.0463  188.413   9.5417  182.335   12.862  195.852   14.229  117.827   4.1799  122.066   4.4637 -4.239594 6.115298 
1 1 1    6    7   17 o  101.717   3.1199  135.596   8.2876  140.793   11.399  129.770   12.071  103.492   4.2177   99.285   4.6553 4.206245 6.281765 
1 1 1    6    7   18 o  120.331   3.1248  189.884   9.8196  185.659   13.303  194.941   14.555  118.760   4.2893  121.623   4.5826 -2.863136 6.276849 
1 1 1    6    7   19 o   42.384   4.0997   23.880   4.4812   19.888   5.9102   29.278   6.8728   38.200   6.1319   46.609   5.7697 -8.408806 8.419594 
1 1 1    6    7   20 o   31.854   4.6450   13.709   3.7504   10.415   4.6336   19.965   6.3861   27.322   6.5738   38.031   6.6732 -10.70939 9.367329 
1 1 1    6    7   21 o   73.857   3.1920   71.883   6.1566   69.840   8.2633   74.432   9.2304   72.380   4.3924   74.597   4.7630 -2.217033 6.479116 
1 1 1    6    7   22 o   44.583   3.7651   26.546   4.3427   25.469   5.7279   28.001   6.6599   43.238   5.1755   45.141   5.7824 -1.903240 7.760266 
1 1 1    6    7   23 o   33.486   4.4026   15.270   3.7567   13.700   4.8754   17.566   5.8940   31.082   6.2234   35.117   6.6708 -4.035063 9.123056 
1 1 1    6    7   24 f   52.486   3.6883   37.002   5.0234   33.777   6.5988   41.447   7.7469   49.468   5.1851   54.666   5.5011 -5.198826 7.559616 
1 1 1    6    7   25 o   95.241   3.3374  121.300   8.3009  121.693   11.415  120.859   12.093   94.371   4.6316   93.631   4.9634 0.7401581 6.788719 
1 1 1    6    7   27 o   40.039   4.9141   22.763   5.0305   35.498   8.0224   14.512   6.4578   48.804   6.4526   29.847   8.0848 18.95698 10.34408 
1 1 1    6    7   28 o   51.120   4.3558   36.542   5.7596   47.555   8.6966   27.936   7.6871   56.813   5.9497   42.345   7.2096 14.46737 9.347614 
1 1 1    6    8    0 o  270.709   3.9061  957.755   27.615  981.645   39.900  935.788   38.259  273.939   5.5772  267.473   5.4773 6.466431 7.817026 
1 1 1    6    8    1 o  113.661   2.7392  168.767   8.1307  173.921   11.594  163.779   11.406  115.358   3.8483  111.943   3.9015 3.415489 5.480101 
1 1 1    6    8    2 o   61.352   2.8860   49.176   4.6239   49.826   6.4053   48.468   6.6819   61.611   4.0026   60.742   4.2388 0.8689384 5.829965 
1 1 1    6    8    3 o  117.414   2.7908  180.112   8.5576  192.597   12.387  168.714   11.836  121.384   3.9077  113.607   3.9893 7.777641 5.584382 
1 1 1    6    8    4 o  377.883   5.0635  1868.26   49.969  1935.00   73.201  1810.02   68.378  384.165   7.2963  371.603   7.0460 12.56244 10.14312 
1 1 1    6    8    5 o   26.929   5.0282   9.7977   3.4061   7.0555   4.5311   13.360   5.1648   23.104   6.9465   31.350   6.5208 -8.246557 9.527564 
1 1 1    6    8    6 o  269.786   3.9863  952.022   28.086  994.002   41.167  915.468   38.414  275.420   5.7234  264.341   5.5646 11.07846 7.982628 
1 1 1    6    8    7 o  139.371   2.9861  253.929   10.868  255.030   15.205  252.779   15.541  139.596   4.1709  138.970   4.2821 0.6258087 5.977700 
1 1 1    6    8    8 f  138.812   3.0031  251.957   10.886  253.164   15.134  250.662   15.672  139.054   4.1674  138.349   4.3376 0.7043762 6.015171 
1 1 1    6    8    9 o  255.404   3.8894  854.178   25.942  849.198   36.152  859.464   37.248  254.315   5.4434  255.813   5.5756 -1.498047 7.792128 
1 1 1    6    8   10 o  151.702   3.1015  301.132   12.287  310.253   17.369  291.994   17.385  153.831   4.3235  149.217   4.4613 4.614761 6.212626 
1 1 1    6    8   12 o   78.199   3.0144   80.039   6.1559   79.860   8.3567   80.251   9.1026   77.923   4.1212   78.062   4.4839 -0.1393661 6.090097 
1 1 1    6    8   13 o  152.048   3.1667  302.741   12.574  318.167   17.965  287.927   17.605  155.662   4.4193  148.054   4.5532 7.607315 6.345266 
1 1 1    6    8   14 o  143.369   3.1410  269.213   11.760  272.132   16.267  266.016   17.022  143.948   4.3272  142.272   4.5815 1.676254 6.301944 
1 1 1    6    8   15 o   96.169   3.0496  121.135   7.6589  126.813   10.566  114.847   11.118   98.273   4.1168   93.463   4.5551 4.809929 6.139819 
1 1 1    6    8   16 o   48.201   3.6142   30.654   4.5164   34.584   6.1164   25.941   6.6973   51.056   4.6379   43.889   6.0003 7.166351 7.583790 
1 1 1    6    8   17 o   55.073   3.4910   39.972   4.9950   42.632   6.6144   36.441   7.6198   56.716   4.5028   52.167   5.6852 4.549374 7.252339 
1 1 1    6    8   18 o  133.600   3.2232  234.294   11.246  249.147   15.795  219.024   16.015  137.458   4.4000  128.773   4.7622 8.684769 6.483698 
1 1 1    6    8   19 f   31.436   7.9037   13.914   6.4817   0.0000   0.0000   13.914   6.4817  ?   ?    31.436   7.9037 0.000000 7.903677 
1 1 1    6    8   20 o   35.793   4.4320   17.250   4.0542   19.522   5.2219   13.801   6.4325   37.842   5.4404   31.119   7.9008 6.722775 9.592748 
1 1 1    6    8   21 o  100.159   3.2212  132.444   8.4257  120.677   10.967  149.397   13.163   95.150   4.4134  105.688   4.7690 -10.53839 6.497873 
1 1 1    6    8   22 o   18.890   5.8316   4.8901   3.1654   3.4991   4.0957   6.9536   4.9884   17.722   6.6046   22.502   7.3653 -4.780590 9.892833 
1 1 1    6    8   23 o   16.671   5.6863   3.6042   2.9687   3.4519   3.6793   3.8883   5.0254   17.113   6.2815   18.909   7.2552 -1.796007 9.596580 
1 1 1    6    8   24 o   43.129   10.486   30.614   11.696   0.0000   0.0000   30.614   11.696  ?   ?    43.129   10.486 0.000000 10.48570 
1 1 1    6    8   25 o   25.141   7.2531   9.5932   5.0256   18.488   6.9178  -0.3476   7.3134   34.614   7.8353   17.740   7.8821 16.87420 11.11389 
1 1 1    6    8   26 o   69.487   5.3032   68.606   9.5508   0.0000   0.0000   68.606   9.5508  ?   ?    69.487   5.3032 0.000000 5.303185 
1 1 1    6    8   27 o   38.706   5.1233   21.544   5.0514   26.144   7.2328   17.164   7.0579   41.203   6.9703   32.110   8.3415 9.093811 10.87041 
1 1 1    6    9    0 o  205.711   3.3327  552.997   17.904  577.594   26.018  530.874   24.675  210.151   4.7407  201.476   4.6896 8.674988 6.668344 
1 1 1    6    9    1 o  107.013   3.9996  149.714   11.177   0.0000   0.0000  149.714   11.177  ?   ?   107.013   3.9996 0.000000 3.999569 
1 1 1    6    9    2 o  231.197   3.5977  698.701   21.722  705.008   30.677  692.357   30.764  232.118   5.0606  230.020   5.1213 2.097870 7.199821 
1 1 1    6    9    3 o  174.781   3.1480  399.253   14.369  400.980   20.085  397.444   20.564  175.082   4.3928  174.299   4.5176 0.7826385 6.301286 
1 1 1    6    9    4 o   73.835   2.9767   71.252   5.7397   70.507   7.8140   72.125   8.4587   73.303   4.0982   74.115   4.3897 -0.8125992 6.005445 
1 1 1    6    9    5 o   88.716   2.8881  102.878   6.6913  107.767   9.2605   97.536   9.6792   90.761   3.9070   86.328   4.2933 4.432686 5.804903 
1 1 1    6    9    6 f   97.121   2.8995  123.316   7.3542  118.098   9.9305  129.655   10.944   94.991   4.0031   99.518   4.2110 -4.527039 5.810050 
1 1 1    6    9    7 o   87.534   4.2807  100.363   9.7856   0.0000   0.0000  100.363   9.7856  ?   ?    87.534   4.2807 0.000000 4.280723 
1 1 1    6    9    8 o  126.638   2.9806  209.779   9.8575  213.518   13.644  205.696   14.258  127.662   4.0924  125.274   4.3581 2.388359 5.978343 
1 1 1    6    9   11 o  153.658   3.1573  309.127   12.670  320.052   17.950  298.280   17.885  156.152   4.4017  150.722   4.5438 5.430466 6.326262 
1 1 1    6    9   12 o   92.790   3.0034  112.721   7.2778  116.939   10.107  108.179   10.488   94.403   4.0997   90.762   4.4248 3.641129 6.032140 
1 1 1    6    9   13 o  155.969   3.2166  318.672   13.102  321.496   18.220  315.648   18.853  156.426   4.4601  154.954   4.6590 1.472870 6.449681 
1 1 1    6    9   14 o  131.649   3.1158  227.041   10.712  233.948   14.949  219.752   15.357  133.443   4.2897  129.282   4.5487 4.161072 6.252391 
1 1 1    6    9   15 o   21.906   5.7938   6.5702   3.3655   5.0352   4.4476   8.6266   5.1480   20.303   6.9598   25.205   7.3610 -4.902439 10.13029 
1 1 1    6    9   16 o  119.180   3.1229  186.251   9.7197  186.428   13.297  186.047   14.243  119.017   4.2782  118.825   4.5898 0.1920853 6.274492 
1 1 1    6    9   17 o   56.676   3.4186   42.337   5.0362   42.590   6.8015   42.031   7.4932   56.625   4.6401   56.135   5.1695 0.4900131 6.946513 
1 1 1    6    9   18 o   41.999   3.9565   23.451   4.2884   22.971   5.6769   24.088   6.5447   41.248   5.3997   42.063   6.1389 -0.8149719 8.175727 
1 1 1    6    9   19 o   22.619   6.7238   7.0350   4.2632   7.0350   4.2632   0.0000   0.0000   22.619   6.7238  ?   ?  0.000000 6.723793 
1 1 1    6    9   20 o   67.764   3.3489   60.652   5.9264   57.643   7.7206   64.968   9.2468   65.606   4.5341   69.427   5.1364 -3.821648 6.851325 
1 1 1    6    9   21 o   55.884   3.5434   41.580   5.1445   37.894   6.5970   47.300   8.2183   52.902   4.8282   58.897   5.4034 -5.994785 7.246255 
1 1 1    6    9   22 o   20.577   5.4234   5.9915   2.9555   2.8749   3.5693   12.789   5.2714   16.303   6.1478   29.657   6.9308 -13.35409 9.264494 
1 1 1    6    9   24 f   33.648   4.6806   15.786   4.0016   17.765   5.4173   13.410   5.9364   34.979   6.1551   29.551   7.6372 5.428452 9.808764 
1 1 1    6    9   25 o   24.763   6.4348   9.2633   4.1993   7.4178   5.7260   11.411   6.1770   22.322   7.8813   26.711   8.1285 -4.389240 11.32195 
1 1 1    6    9   26 o   48.561   4.5647   33.153   5.7210   43.343   8.4075   24.367   7.8071   54.197   6.0430   38.892   7.9549 15.30558 9.989907 
1 1 1    6   10    0 o  297.843   4.2155  1160.36   32.789  1172.73   46.590  1148.23   46.155  299.166   5.9633  296.023   5.9703 3.142853 8.438356 
1 1 1    6   10    2 o  132.307   2.9120  228.801   10.061  221.270   13.712  237.584   14.809  130.052   4.0374  134.750   4.2083 -4.697754 5.831812 
1 1 1    6   10    3 o  290.492   4.1957  1104.40   31.830  1106.22   44.780  1102.54   45.253  290.407   5.9045  289.907   5.9772 0.4995422 8.401730 
1 1 1    6   10    4 o   76.329   2.9355   76.171   5.8515   75.033   7.8458   77.597   8.7840   75.612   3.9874   76.855   4.3947 -1.243416 5.934080 
1 1 1    6   10    5 o   96.798   2.9089  122.521   7.3533  119.675   9.9513  125.945   10.913   95.608   3.9856   98.061   4.2616 -2.453873 5.834909 
1 1 1    6   10    6 o  116.574   2.9234  177.739   8.8998  177.630   12.199  177.863   13.013  116.455   4.0110  116.506   4.2771 -0.5157471E-01 5.863576 
1 1 1    6   10    7 o  176.613   3.2467  408.229   14.975  417.541   21.098  398.775   21.258  178.424   4.5278  174.344   4.6691 4.080048 6.503970 
1 1 1    6   10    9 o   84.624   2.9554   93.718   6.5313   90.943   8.7372   97.232   9.8330   83.284   4.0172   85.970   4.3944 -2.686119 5.953849 
1 1 1    6   10   10 o  153.609   3.1591  308.965   12.673  314.450   17.702  303.198   18.151  154.768   4.3797  151.936   4.5746 2.831131 6.333132 
1 1 1    6   10   11 o  122.080   3.0629  195.150   9.7650  193.568   13.416  196.934   14.241  121.430   4.2305  122.446   4.4535 -1.016121 6.142532 
1 1 1    6   10   12 o   98.414   3.0471  126.843   7.8315  138.068   11.043  115.486   11.108  102.551   4.1234   93.737   4.5376 8.814095 6.131271 
1 1 1    6   10   13 o   18.833   6.0661   4.5661   3.3913   3.6954   4.4645   5.7537   5.2142   18.739   6.9130   21.800   7.5322 -3.060877 10.22373 
1 1 1    6   10   14 o  148.971   3.2115  290.907   12.494  298.139   17.489  283.369   17.855  150.543   4.4485  146.714   4.6602 3.829315 6.442533 
1 1 1    6   10   15 o  136.976   3.2189  246.102   11.515  271.237   16.746  223.560   15.859  143.501   4.4684  130.230   4.6629 13.27132 6.458333 
1 1 1    6   10   16 o  102.269   3.1738  137.254   8.4766  132.766   11.458  142.681   12.599  100.358   4.3717  103.976   4.6399 -3.617958 6.374963 
1 1 1    6   10   17 o   47.768   3.9096   30.264   4.8343   34.627   6.5655   25.097   7.1447   50.879   5.0060   42.823   6.6008 8.056370 8.284389 
1 1 1    6   10   18 o   62.758   3.4230   52.048   5.5888   54.415   7.5464   49.172   8.3173   63.887   4.5529   60.485   5.3196 3.401989 7.001941 
1 1 1    6   10   19 o   90.524   3.2451  108.147   7.6717  118.488   10.590   96.725   11.129   94.378   4.2965   84.838   5.0459 9.539902 6.627317 
1 1 1    6   10   20 o   23.046   5.7544   7.4906   3.4528   4.8440   4.4587   11.455   5.4572   19.680   6.9540   28.178   7.3420 -8.498775 10.11247 
1 1 1    6   10   21 o   52.864   3.9219   37.532   5.3758   39.958   7.0862   34.243   8.2512   54.060   5.0788   49.272   6.5767 4.788433 8.309467 
1 1 1    6   10   23 o   54.719   3.6742   40.472   5.2200   42.590   7.0053   37.829   7.8272   55.429   4.8895   51.532   5.9239 3.897583 7.681174 
1 1 1    6   10   24 o   53.749   5.7421   41.427   7.9353   0.0000   0.0000   41.427   7.9353  ?   ?    53.749   5.7421 0.000000 5.742112 
1 1 1    6   10   25 o   37.348   7.9488   22.450   7.5149   0.0000   0.0000   22.450   7.5149  ?   ?    37.348   7.9488 0.000000 7.948753 
1 1 1    6   10   26 o   17.525   6.6658   3.9843   4.2192   13.567   6.3894  -3.4252   5.6183   28.413   8.1728   13.631   6.3697 14.78169 10.36186 
1 1 1    6   11    0 o  161.360   3.0416  340.421   12.817  323.356   17.177  361.860   19.253  157.174   4.1847  166.244   4.4346 -9.070038 6.097280 
1 1 1    6   11    1 o  124.656   2.8677  203.151   9.3357  203.526   12.869  202.735   13.564  124.702   3.9516  124.443   4.1736 0.2592773 5.747551 
1 1 1    6   11    2 o   46.943   3.3783   28.976   4.1139   27.957   5.4344   30.344   6.2961   45.968   4.5883   47.836   5.1194 -1.868160 6.874635 
1 1 1    6   11    3 o   95.338   2.8853  118.860   7.1837  120.476   9.8454  117.021   10.505   95.923   3.9302   94.515   4.2561 1.407883 5.793226 
1 1 1    6   11    4 o   88.032   2.8679  101.355   6.5931  102.188   8.9779  100.380   9.7137   88.332   3.8919   87.523   4.2498 0.8096542 5.762595 
1 1 1    6   11    5 o   71.823   2.9879   67.490   5.6044   71.771   7.7547   62.809   8.1086   73.899   4.0335   69.056   4.5212 4.843208 6.058932 
1 1 1    6   11    7 o  213.342   3.5861  596.241   19.980  620.884   28.692  573.042   27.839  217.360   5.0547  208.804   5.1053 8.555527 7.184295 
1 1 1    6   11    8 o   35.206   4.1016   16.476   3.7005   17.641   4.8531   14.857   5.7195   36.249   5.2818   32.925   6.8738 3.324211 8.668727 
1 1 1    6   11    9 o   52.325   3.3590   36.015   4.5658   35.025   6.0494   37.325   6.9600   51.438   4.5502   53.026   5.0885 -1.588360 6.826227 
1 1 1    6   11   10 o  159.517   3.2365  333.341   13.483  362.932   19.771  307.614   18.435  166.182   4.5556  152.982   4.6143 13.20090 6.484171 
1 1 1    6   11   11 o  109.580   3.0388  157.267   8.6962  154.337   11.758  160.806   12.921  108.413   4.1528  110.611   4.4731 -2.198723 6.103673 
1 1 1    6   11   12 o  171.432   3.3120  385.228   14.828  390.228   20.818  380.078   21.126  172.227   4.6285  169.935   4.7603 2.291245 6.639498 
1 1 1    6   11   13 o  153.011   3.2360  306.960   12.931  332.588   18.745  283.692   17.861  158.965   4.5153  146.777   4.6597 12.18713 6.488446 
1 1 1    6   11   14 o   88.004   3.1473  101.580   7.2332  103.825   9.8881   98.996   10.609   88.806   4.2636   86.514   4.7132 2.291885 6.355476 
1 1 1    6   11   15 o   48.651   3.8277   31.326   4.8239   34.105   6.4123   27.702   7.3221   50.565   4.9181   45.175   6.3843 5.389828 8.059004 
1 1 1    6   11   16 o   79.096   3.2807   82.231   6.7766   78.998   9.0276   86.404   10.257   77.177   4.4986   80.613   4.8953 -3.436104 6.648362 
1 1 1    6   11   17 o   84.512   3.2314   94.025   7.1319   94.311   9.6054   93.674   10.647   84.245   4.3811   83.782   4.8873 0.4629135 6.563517 
1 1 1    6   11   18 o   34.347   4.7158   16.024   4.1183   18.473   5.3900   12.590   6.3836   36.576   5.8392   29.581   8.0489 6.994959 9.943870 
1 1 1    6   11   19 o   41.906   4.0285   23.592   4.3544   24.950   5.7154   21.712   6.7224   42.710   5.2337   39.195   6.8150 3.515251 8.592806 
1 1 1    6   11   21 o   42.608   4.0266   24.622   4.4274   22.604   5.6967   27.700   7.0355   40.132   5.5870   44.110   6.2853 -3.978069 8.409483 
1 1 1    6   11   22 o   66.761   3.4722   59.937   6.0328   74.454   8.8141   47.141   8.2748   73.637   4.6066   57.895   5.5406 15.74198 7.205479 
1 1 1    6   11   23 o   31.797   5.2147   14.441   4.1801   17.243   5.9317   11.676   5.8916   33.775   6.9565   27.256   7.8503 6.519564 10.48904 
1 1 1    6   11   24 o   24.407   6.9712   9.2956   4.6642   10.459   6.6994   8.2013   6.4976   25.254   8.5425   23.007   8.3622 2.246435 11.95409 
1 1 1    6   11   25 o   10.609   5.0630  -4.2655   3.9139  -5.5683   5.2737  -2.6680   5.8397   12.181   5.8308   14.301   6.6179 -2.119818 8.820141 
1 1 1    6   12    0 o  288.040   4.1503  1086.91   31.219  1074.04   43.211  1100.96   45.154  285.887   5.7877  289.388   5.9748 -3.501038 8.318396 
1 1 1    6   12    1 f  224.020   3.5738  656.983   20.908  674.271   29.870  640.375   29.276  226.660   5.0463  220.883   5.0752 5.777084 7.157007 
1 1 1    6   12    2 o   93.454   4.2190  114.478   10.297   0.0000   0.0000  114.478   10.297  ?   ?    93.454   4.2190 0.000000 4.218997 
1 1 1    6   12    3 o   98.004   2.8695  125.654   7.3441  136.999   10.435  114.521   10.338  102.251   3.9080   93.458   4.2356 8.792717 5.763000 
1 1 1    6   12    6 o  106.539   2.9680  148.564   8.2578  138.484   10.983  161.674   12.526  102.751   4.0928  110.993   4.3213 -8.241402 5.951876 
1 1 1    6   12    7 f   57.210   3.2620   43.008   4.8535   39.678   6.4134   47.471   7.4247   54.778   4.5237   59.908   4.7856 -5.130272 6.585298 
1 1 1    6   12    8 o  136.984   3.1030  245.743   11.101  252.823   15.555  238.395   15.846  138.757   4.2926  134.701   4.5046 4.055679 6.222420 
1 1 1    6   12    9 o   88.367   3.0043  102.261   6.9332  106.174   9.6077   98.010   10.015   89.930   4.0909   86.246   4.4617 3.683876 6.053319 
1 1 1    6   12   10 o   92.455   3.0927  111.982   7.4674  115.274   10.356  108.416   10.778   93.671   4.2333   90.685   4.5656 2.986259 6.226188 
1 1 1    6   12   11 o   64.306   3.2756   54.348   5.4827   53.608   7.4342   55.231   8.1184   63.683   4.4990   64.582   4.8489 -0.8992081 6.614586 
1 1 1    6   12   12 o   82.754   3.1903   89.797   6.8946   91.956   9.4960   87.390   10.026   83.479   4.3710   81.298   4.7431 2.180840 6.450046 
1 1 1    6   12   13 o   80.085   3.2110   84.150   6.7155   90.311   9.3117   77.472   9.6941   82.693   4.3269   76.451   4.8809 6.241280 6.522719 
1 1 1    6   12   14 o   20.026   6.0727   5.3788   3.4521   3.1241   4.2633   9.6721   5.8829   17.777   6.7152   26.560   7.8992 -8.783474 10.36776 
1 1 1    6   12   15 o   76.818   3.3430   77.604   6.7066   85.960   9.2621   68.395   9.7238   80.517   4.4217   71.567   5.2391 8.950691 6.855649 
1 1 1    6   12   16 o   77.406   3.2795   78.924   6.6294   75.745   8.8295   83.031   10.037   75.413   4.5038   78.831   4.8997 -3.417175 6.655214 
1 1 1    6   12   17 o   65.091   3.4754   56.173   5.8863   60.041   7.9169   51.390   8.8024   66.944   4.5556   61.533   5.5369 5.410454 7.170126 
1 1 1    6   12   19 o   60.326   4.4097   49.156   6.8991   46.302   8.8382   53.607   11.038   57.767   5.9434   61.528   6.9938 -3.761154 9.178060 
1 1 1    6   12   20 o   56.983   4.8601   44.566   7.1633   44.566   7.1633   0.0000   0.0000   56.983   4.8601  ?   ?  0.000000 4.860086 
1 1 1    6   12   21 o   15.791   6.0515   2.6909   3.4935   3.9657   4.4496   0.6421   5.6408   18.206   6.8644   16.550   7.1460 1.655769 9.908915 
1 1 1    6   12   22 o   59.926   3.6942   48.748   5.7531   52.757   8.1062   44.678   8.1663   61.311   5.1092   55.951   5.6671 5.360504 7.630186 
1 1 1    6   12   23 o   64.808   5.3829   60.226   9.0280   0.0000   0.0000   60.226   9.0280  ?   ?    64.808   5.3829 0.000000 5.382930 
1 1 1    6   12   24 o   47.527   6.6432   34.507   8.0201   0.0000   0.0000   34.507   8.0201  ?   ?    47.527   6.6432 0.000000 6.643202 
1 1 1    6   13    0 o  157.569   3.0768  324.934   12.661  321.879   17.526  328.268   18.311  156.659   4.2838  158.182   4.4325 -1.522400 6.164310 
1 1 1    6   13    1 o  103.542   2.8569  140.274   7.7252  145.447   10.777  134.808   11.079  105.341   3.9176  101.388   4.1843 3.953049 5.732039 
1 1 1    6   13    2 o   87.971   3.6130  101.389   8.3004  109.269   9.7228   80.212   15.939   91.284   4.0785   77.352   8.0064 13.93166 8.985352 
1 1 1    6   13    4 o   65.093   3.0444   55.470   5.1752   51.217   6.8770   61.024   7.8585   62.328   4.2503   68.031   4.4477 -5.702694 6.151985 
1 1 1    6   13    5 f   61.827   3.0879   50.055   4.9858   50.882   6.6506   48.993   7.5337   62.133   4.1221   60.865   4.7781 1.268192 6.310440 
1 1 1    6   13    6 o   93.249   2.9730  113.851   7.2400  114.026   9.9011  113.650   10.614   93.210   4.0675   93.019   4.3692 0.1901932 5.969486 
1 1 1    6   13    7 o  113.585   3.0341  168.967   9.0001  158.133   11.932  183.266   13.708  109.739   4.1636  118.092   4.4448 -8.353401 6.090285 
1 1 1    6   13    8 o   50.978   3.5032   34.234   4.6355   30.276   6.0454   39.883   7.2215   47.709   4.9229   54.792   5.1056 -7.083763 7.092371 
1 1 1    6   13    9 o   92.458   3.0627  111.999   7.3951  111.087   10.084  113.061   10.877   91.944   4.1997   92.715   4.4924 -0.7714081 6.149741 
1 1 1    6   13   10 o  131.953   3.1354  228.232   10.804  226.524   14.804  230.180   15.804  131.231   4.3198  132.227   4.5768 -0.9956055 6.293434 
1 1 1    6   13   11 o   91.760   3.1007  110.410   7.4302  103.400   9.8259  119.772   11.355   88.635   4.2449   95.336   4.5607 -6.701096 6.230557 
1 1 1    6   13   12 o   33.570   4.6974   15.154   4.0055   13.020   5.1375   18.462   6.3964   30.686   6.6064   36.602   6.9458 -5.915966 9.585841 
1 1 1    6   13   13 o   99.645   3.2030  130.416   8.3351  129.194   11.258  131.897   12.400   98.932   4.3573   99.859   4.7549 -0.9269791 6.449461 
1 1 1    6   13   14 o   37.002   4.4771   18.376   4.2383   14.077   5.3622   25.533   6.9188   31.794   6.6708   43.217   6.3168 -11.42266 9.187092 
1 1 1    6   13   15 o   46.094   3.8765   28.297   4.6231   25.342   5.9883   32.656   7.2735   43.190   5.4291   48.985   5.7983 -5.794441 7.943251 
1 1 1    6   13   16 o   86.739   3.2989   99.403   7.4728  108.761   10.199   88.557   10.980   90.353   4.3224   81.010   5.2179 9.342522 6.775670 
1 1 1    6   13   18 o   17.075   5.8425   3.7641   3.1341   5.3852   4.0425   1.3216   4.9620   19.946   6.6352   16.510   6.8959 3.436411 9.569722 
1 1 1    6   13   19 o   20.470   6.1853   5.9759   3.5860   2.8362   4.6142   10.765   5.6985   17.324   6.8626   26.786   7.7222 -9.461910 10.33094 
1 1 1    6   13   20 o  117.287   4.7100  188.802   14.427  188.802   14.427   0.0000   0.0000  117.287   4.7100  ?   ?  0.000000 4.709960 
1 1 1    6   13   22 o   46.128   4.3962   29.731   5.2318   29.144   7.4474   30.302   7.3513   43.869   6.7142   44.980   6.4422 -1.111012 9.304991 
1 1 1    6   13   23 o   41.182   7.5274   27.100   7.7974   0.0000   0.0000   27.100   7.7974  ?   ?    41.182   7.5274 0.000000 7.527433 
1 1 1    6   14    0 o  117.106   2.9533  179.505   9.0320  181.943   12.492  176.834   13.075  117.771   4.0615  116.072   4.3133 1.698982 5.924570 
1 1 1    6   14    2 o  192.508   3.3873  485.568   17.029  500.644   24.323  471.073   23.850  195.146   4.7727  189.281   4.8249 5.864944 6.786603 
1 1 1    6   14    3 o   49.307   3.3165   31.995   4.2457   33.052   5.7321   30.710   6.3194   49.967   4.4390   48.038   5.1160 1.928783 6.773345 
1 1 1    6   14    4 o  132.558   3.0903  230.147   10.698  219.621   14.383  243.181   16.005  129.314   4.2591  136.027   4.5055 -6.712891 6.199922 
1 1 1    6   14    5 o   47.912   3.5571   30.265   4.4190   35.027   6.0246   24.718   6.5014   51.422   4.5326   42.858   5.9709 8.563736 7.496388 
1 1 1    6   14    6 o  102.471   3.0292  137.544   8.1063  129.318   10.690  148.675   12.435   99.225   4.1253  106.337   4.4778 -7.111885 6.088461 
1 1 1    6   14    7 o  107.591   3.0606  151.668   8.5995  151.115   11.632  152.333   12.770  107.242   4.1535  107.607   4.5442 -0.3654556 6.156354 
1 1 1    6   14    8 f   72.743   3.2288   69.376   6.1338   73.989   8.2605   63.706   9.1579   74.895   4.2408   69.317   5.0946 5.577942 6.628675 
1 1 1    6   14    9 o   61.004   3.3726   48.979   5.3521   52.457   7.2502   44.813   7.9342   62.963   4.4377   58.000   5.2966 4.962883 6.909918 
1 1 1    6   14   10 o  135.181   3.2038  239.791   11.310  240.235   15.445  239.277   16.609  135.018   4.3803  134.648   4.7232 0.3694763 6.441764 
1 1 1    6   14   11 o   84.860   3.2275   94.556   7.1526   93.238   9.5100   96.271   10.853   83.967   4.3518   85.183   4.8995 -1.215866 6.553105 
1 1 1    6   14   12 o  134.671   3.2957  238.419   11.591  258.911   16.470  218.307   16.316  139.930   4.5069  128.357   4.8674 11.57368 6.633510 
1 1 1    6   14   13 o   25.731   5.4618   9.1594   3.5567   6.6860   4.3859   13.910   6.0786   22.210   6.8657   31.378   7.5168 -9.167913 10.18037 
1 1 1    6   14   14 o  125.828   3.2592  208.848   10.710  220.782   15.005  196.453   15.292  128.806   4.4606  121.308   4.8270 7.498421 6.572413 
1 1 1    6   14   16 o   29.076   5.1549   11.742   3.7710   15.408   5.0537   7.1363   5.6644   33.079   6.0739   22.985   7.8545 10.09399 9.929026 
1 1 1    6   14   17 o   54.243   3.6919   39.448   5.1988   40.404   6.8104   38.113   8.0478   54.397   4.8448   52.217   6.0113 2.180126 7.720600 
1 1 1    6   14   18 o   34.667   4.6898   16.636   4.1368   16.016   5.3161   17.588   6.5868   33.261   6.3519   34.251   7.5658 -0.9902840 9.878651 
1 1 1    6   14   19 o   45.992   4.0925   28.918   4.8641   37.663   6.8224   19.878   6.9369   51.921   5.0972   36.122   7.5946 15.79945 9.146510 
1 1 1    6   14   20 o   44.929   4.3115   27.916   4.9966   29.761   6.9779   25.975   7.1581   45.234   6.0593   41.679   6.8117 3.554543 9.116706 
1 1 1    6   14   21 o   17.065   6.5768   3.5307   4.1422   6.5466   6.2087   1.1117   5.5605   21.298   8.0897   16.350   7.0772 4.947906 10.74851 
1 1 1    6   14   22 f   30.088   5.9358   13.682   4.4984   15.879   6.4518   11.602   6.2753   30.863   7.9546   26.147   8.2339 4.716480 11.44873 
1 1 1    6   15    0 o  151.318   3.1232  299.916   12.342  294.247   16.986  306.256   17.963  149.662   4.3460  152.651   4.5059 -2.988968 6.260258 
1 1 1    6   15    1 o   64.270   3.0635   54.101   5.1418   54.078   6.9002   54.130   7.7102   64.043   4.1480   63.995   4.6451 0.4742432E-01 6.227557 
1 1 1    6   15    2 o   27.523   4.8014   10.252   3.3256   8.7113   4.2310   12.743   5.3793   25.177   6.4162   30.405   6.9290 -5.227720 9.443473 
1 1 1    6   15    3 o   47.100   3.4943   29.247   4.2675   33.348   5.7362   24.165   6.3862   50.176   4.4229   42.366   5.9350 7.810257 7.401733 
1 1 1    6   15    4 o   69.211   3.0891   62.762   5.5834   56.850   7.3646   70.753   8.5623   65.624   4.3214   73.210   4.5002 -7.585701 6.239115 
1 1 1    6   15    5 o  102.897   3.0206  138.724   8.1170  147.950   11.360  129.099   11.602  106.112   4.0993   99.060   4.4849 7.051254 6.076122 
1 1 1    6   15    6 o   32.809   4.4031   14.412   3.6774   13.740   4.7479   15.420   5.8140   31.717   5.9506   33.460   6.8832 -1.742714 9.098838 
1 1 1    6   15    7 o  102.310   3.1139  137.259   8.3198  135.786   11.221  139.058   12.399  101.578   4.2299  102.717   4.6223 -1.139053 6.265592 
1 1 1    6   15    8 o  220.114   3.7348  636.913   21.469  645.400   30.176  628.215   30.550  220.865   5.2316  217.828   5.3704 3.036713 7.497439 
1 1 1    6   15    9 o  123.879   3.1829  201.448   10.297  208.554   14.304  193.805   14.835  125.754   4.3554  121.131   4.6897 4.623474 6.400211 
1 1 1    6   15   10 o   81.474   3.2513   87.229   6.9179   88.393   9.2903   85.779   10.364   81.695   4.3704   80.310   4.9661 1.385529 6.615291 
1 1 1    6   15   11 o  118.340   3.2479  184.221   10.037  185.566   13.546  182.583   14.947  118.414   4.3805  117.270   4.8806 1.144318 6.558123 
1 1 1    6   15   12 o   29.924   5.0511   12.255   3.8067   13.242   4.9389   10.812   5.9747   30.789   6.3532   27.654   7.8870 3.134956 10.12761 
1 1 1    6   15   14 o   65.337   3.5334   56.774   6.0066   57.755   7.8210   55.362   9.3790   65.492   4.6020   63.601   5.7075 1.890903 7.331742 
1 1 1    6   15   15 o   16.096   5.8133   3.0680   3.1329   2.4884   3.9283   4.0808   5.1933   16.320   6.3724   19.360   7.3879 -3.039974 9.756481 
1 1 1    6   15   16 o   27.368   5.1016   10.518   3.5121   9.3142   4.4014   12.629   5.8272   25.283   6.5966   29.109   7.5879 -3.825788 10.05441 
1 1 1    6   15   17 o   44.455   4.2623   27.013   4.8877   30.934   6.5585   22.116   7.3301   46.963   5.4488   38.401   7.5783 8.561474 9.333860 
1 1 1    6   15   18 o   86.203   4.7006  102.642   10.542  102.642   10.542   0.0000   0.0000   86.203   4.7006  ?   ?  0.000000 4.700598 
1 1 1    6   15   19 o   37.539   4.7940   19.862   4.5924   12.948   6.0187   29.497   7.1049   28.526   7.8377   44.802   6.2421 -16.27577 10.01968 
1 1 1    6   15   20 o   40.048   4.8894   22.897   5.0074   33.838   7.5153   14.162   6.7152   47.643   6.1862   29.009   8.3885 18.63406 10.42290 
1 1 1    6   15   21 o   23.824   8.6886   9.5661   7.0233   0.0000   0.0000   9.5661   7.0233  ?   ?    23.824   8.6886 0.000000 8.688597 
1 1 1    6   16    0 o  130.866   3.0406  224.365   10.391  240.947   14.962  208.914   14.443  135.406   4.2312  126.053   4.3875 9.351974 6.095279 
1 1 1    6   16    1 o   83.276   3.0102   90.855   6.5465   91.977   8.9098   89.539   9.6508   83.672   4.0775   82.381   4.5029 1.291229 6.074709 
1 1 1    6   16    2 o   49.407   3.4051   32.165   4.3667   33.103   5.8519   30.986   6.5593   49.954   4.5352   48.175   5.3014 1.779137 6.976563 
1 1 1    6   16    3 o   92.697   3.0130  112.609   7.2939  118.812   10.170  106.040   10.467   95.069   4.0962   89.757   4.4653 5.311539 6.059505 
1 1 1    6   16    4 o   46.686   3.6792   28.800   4.4494   30.920   6.0128   26.233   6.6148   48.185   4.8439   44.124   5.8873 4.061111 7.623927 
1 1 1    6   16    5 o  168.020   3.3306  370.518   14.615  386.018   20.744  355.244   20.593  171.087   4.6428  164.068   4.8062 7.019272 6.682450 
1 1 1    6   16    6 o   13.982   5.5638   1.3658   3.0456   0.8049   3.8628   2.2872   4.9511   14.766   6.1189   17.806   7.0912 -3.039174 9.366246 
1 1 1    6   16    7 o   25.780   5.3256   9.1250   3.4668   11.913   4.5488   5.2608   5.3549   29.386   6.1259   21.253   7.6090 8.132732 9.768498 
1 1 1    6   16    8 o   27.416   5.3296   10.311   3.6785   7.8605   4.6992   14.189   5.9112   23.950   7.0438   31.854   7.2666 -7.903889 10.12019 
1 1 1    6   16    9 o   83.880   3.2735   92.556   7.1709   84.552   9.3241  104.143   11.219   79.790   4.4930   88.451   4.8757 -8.660469 6.630212 
1 1 1    6   16   10 o   34.755   4.6644   16.327   4.1268   23.351   5.5326   7.5188   6.1957   41.518   5.2179   24.058   8.2147 17.45988 9.731796 
1 1 1    6   16   11 o  103.714   9.1935  153.401   24.642   0.0000   0.0000  153.401   24.642  ?   ?   103.714   9.1935 0.000000 9.193465 
1 1 1    6   16   13 o   77.118   3.3320   78.844   6.7105   82.042   9.0577   74.953   9.9910   78.087   4.4602   74.241   5.1857 3.845825 6.839967 
1 1 1    6   16   14 o   17.298   6.0440   3.7978   3.3617   7.3574   4.2925  -1.8490   5.4064   22.675   6.7483   14.831   6.6694 7.843701 9.487950 
1 1 1    6   16   15 o   25.676   5.7028   9.4690   3.7245   4.1708   4.5705   19.942   6.4258   18.671   6.9733   36.935   6.9160 -18.26451 9.821312 
1 1 1    6   16   16 o   52.420   3.8237   37.254   5.1983   38.091   7.0393   36.251   7.7093   52.188   5.2355   50.410   5.9721 1.777817 7.942104 
1 1 1    6   16   17 o   48.177   3.9350   31.728   4.9076   31.883   6.5962   31.535   7.3448   47.369   5.4303   46.560   6.1943 0.8089027 8.237540 
1 1 1    6   16   18 o   40.258   6.7139   24.440   6.8101   24.440   6.8101   0.0000   0.0000   40.258   6.7139  ?   ?  0.000000 6.713917 
1 1 1    6   16   19 o   40.620   5.0089   23.722   5.2009   27.099   7.4494   20.511   7.2644   41.664   7.1011   35.275   8.0617 6.388386 10.74321 
1 1 1    6   16   20 o   44.475   5.0028   28.612   5.7097   36.382   8.4930   22.204   7.7127   48.185   6.9501   36.118   8.3447 12.06704 10.85996 
1 1 1    6   17    0 o   62.554   4.8655   51.918   7.8858   0.0000   0.0000   51.918   7.8858  ?   ?    62.554   4.8655 0.000000 4.865492 
1 1 1    6   17    1 o   84.839   3.0800   94.387   6.8239   96.584   9.2950   91.820   10.050   85.671   4.1545   83.327   4.6368 2.343864 6.225735 
1 1 1    6   17    2 o   53.126   3.4261   37.212   4.7281   35.324   6.3570   39.550   7.0734   51.518   4.7794   54.483   5.0280 -2.965557 6.937101 
1 1 1    6   17    3 o   28.466   4.8717   10.998   3.4915   10.293   4.5725   11.983   5.4071   27.255   6.5129   29.351   7.1258 -2.095156 9.653810 
1 1 1    6   17    4 o   81.031   3.2192   86.207   6.8124   91.804   9.4005   80.017   9.8861   83.325   4.3349   77.640   4.9009 5.685852 6.543000 
1 1 1    6   17    5 o   15.490   5.8926   2.2794   3.2973   4.0496   4.4135   0.0434   4.9603   18.989   6.8934   15.843   6.7683 3.145802 9.660632 
1 1 1    6   17    6 o   62.307   3.4568   51.234   5.6028   45.101   7.3148   59.940   8.7150   58.138   4.8625   67.036   5.0144 -8.898663 6.984826 
1 1 1    6   17    7 o  100.546   3.2395  133.014   8.5063  142.136   11.851  123.318   12.217  103.613   4.3796   96.236   4.8771 7.377701 6.554882 
1 1 1    6   17    8 o   13.679   5.4615   1.3208   2.9437   2.1521   3.7325  -0.0470   4.7879   15.880   6.2085   15.408   6.6178 0.4714098 9.074181 
1 1 1    6   17    9 f   30.150   6.4955   12.811   4.9635   14.532   5.2931   0.2656   14.289   32.146   6.5279   25.538   11.195 6.607946 12.95888 
1 1 1    6   17   11 o   38.123   4.1733   19.637   4.0870   16.384   5.2514   24.634   6.5087   34.126   6.1172   42.018   6.1105 -7.892651 8.646279 
1 1 1    6   17   12 o   50.908   3.7165   34.736   4.9068   36.014   6.4944   33.037   7.4902   51.362   4.9013   48.643   6.0252 2.718983 7.766974 
1 1 1    6   17   13 o   21.824   5.8917   6.8403   3.4363   4.8940   4.4549   9.6995   5.3995   19.467   6.9432   25.602   7.5563 -6.134750 10.26191 
1 1 1    6   17   14 o   47.632   3.9339   30.795   4.8497   33.503   6.5252   27.453   7.2486   49.041   5.1730   43.523   6.5830 5.517570 8.372357 
1 1 1    6   17   15 o   27.128   5.3889   10.596   3.6832   9.7160   4.8815   11.759   5.6124   25.298   7.0992   27.604   7.5622 -2.306068 10.37232 
1 1 1    6   17   16 o   62.477   3.6884   53.075   5.9913   55.816   8.1725   49.889   8.8092   63.046   5.0049   58.888   5.8036 4.157894 7.663596 
1 1 1    6   17   17 o   16.282   6.4512   2.8597   4.0783   7.3227   5.6034  -2.1679   5.9473   21.889   7.7891   14.785   6.7825 7.103941 10.32823 
1 1 1    6   17   19 o   14.230   6.0961   1.0070   4.0439  -2.7063   5.3941   5.7723   6.1106   13.551   6.3015   20.051   7.9118 -6.500426 10.11463 
1 1 1    6   18    0 o   98.181   3.0825  126.512   7.9035  126.929   10.784  126.027   11.617   98.127   4.2082   97.700   4.5531 0.4276352 6.199963 
1 1 1    6   18    1 o   50.118   3.5783   33.201   4.6527   30.746   6.2118   36.339   7.0222   47.927   5.0384   52.100   5.2318 -4.173370 7.263409 
1 1 1    6   18    2 o   96.720   3.1197  122.874   7.8798  113.589   10.400  135.387   12.074   92.750   4.2937  101.184   4.5691 -8.434761 6.269985 
1 1 1    6   18    3 o  137.756   3.2888  249.538   11.832  249.667   16.319  249.395   17.179  137.353   4.5494  137.177   4.7954 0.1761017 6.610058 
1 1 1    6   18    4 o   68.783   3.3696   62.278   6.0527   64.826   8.3011   59.385   8.8443   69.795   4.5796   66.631   5.1219 3.164787 6.870712 
1 1 1    6   18    5 o   40.920   4.0961   22.371   4.3185   17.689   5.6245   29.094   6.7403   35.775   6.2475   46.282   5.6968 -10.50722 8.454910 
1 1 1    6   18    6 o   23.820   5.5222   7.9101   3.3683   8.0127   4.3376   7.7542   5.3458   23.918   6.6850   23.843   7.6095 0.7552910E-01 10.12887 
1 1 1    6   18    7 o   77.406   4.0789   79.848   8.2164   83.312   9.3064   67.606   17.496   78.885   4.5366   67.756   10.204 11.12898 11.16727 
1 1 1    6   18    9 o   43.259   3.9307   25.144   4.3922   22.066   5.6532   29.831   6.9764   39.934   5.5726   46.390   5.8914 -6.456486 8.109406 
1 1 1    6   18   10 o   91.769   3.2454  111.765   7.7780  111.561   10.620  112.000   11.424   91.033   4.4670   90.868   4.8314 0.1656876 6.579995 
1 1 1    6   18   11 o   77.415   5.2062   82.355   10.464   0.0000   0.0000   82.355   10.464  ?   ?    77.415   5.2062 0.000000 5.206204 
1 1 1    6   18   12 o   81.411   3.3918   88.630   7.2112   87.815   9.6586   89.657   10.839   80.106   4.6368   80.487   5.1845 -0.3811264 6.955460 
1 1 1    6   18   13 o   18.500   6.0454   4.8038   3.3612   6.7086   4.4036   2.1448   5.2028   21.440   6.9132   17.143   7.1023 4.297081 9.911356 
1 1 1    6   18   14 o   27.537   5.6276   11.066   3.9103   7.2215   4.9229   17.638   6.4367   21.999   7.3224   33.757   7.4965 -11.75851 10.47925 
1 1 1    6   18   15 o   48.475   4.2158   32.572   5.2838   37.857   7.4605   27.253   7.4845   51.128   5.6837   42.245   7.0312 8.882244 9.041116 
1 1 1    6   18   16 o   20.393   6.9552   6.3323   4.4415   8.3785   6.2688   4.2698   6.2937   22.850   8.2272   19.203   7.8685 3.646461 11.38415 
1 1 1    6   18   17 f   16.328   6.4530   3.1379   4.0708   4.9485   5.9089   1.5022   5.6162   19.287   7.7247   16.378   7.1009 2.908806 10.49256 
1 1 1    6   19    0 o  123.581   3.1544  200.877   10.180  202.403   13.974  199.151   14.861  123.654   4.3274  122.530   4.6441 1.123741 6.347767 
1 1 1    6   19    1 o   12.776   5.3566   0.4138   3.0109   2.3530   4.0835  -1.8964   4.4569   16.604   6.4933   13.515   6.0685 3.088487 8.887629 
1 1 1    6   19    2 o  113.896   3.1484  170.833   9.3647  165.256   12.541  177.862   14.079  111.612   4.3027  115.632   4.6622 -4.020958 6.344253 
1 1 1    6   19    3 o   57.802   3.5161   44.301   5.2824   50.820   7.1631   36.529   7.8211   61.642   4.4803   51.738   5.8937 9.904400 7.403300 
1 1 1    6   19    4 o   40.801   3.9952   22.309   4.2023   26.284   5.7818   17.858   6.1184   43.976   5.1309   35.577   6.8337 8.398537 8.545485 
1 1 1    6   19    5 o   30.303   12.132   10.413   14.570   0.0000   0.0000   10.413   14.570  ?   ?    30.303   12.132 0.000000 12.13234 
1 1 1    6   19    7 f   67.855   3.4147   61.277   6.0316   62.397   8.0832   59.869   9.0599   67.967   4.5807   66.208   5.2838 1.758804 6.992980 
1 1 1    6   19    8 o   59.025   3.5404   46.569   5.4321   43.194   7.1522   51.170   8.3507   56.236   4.9195   61.036   5.2913 -4.800087 7.224925 
1 1 1    6   19    9 o   13.506   5.4172   1.3855   2.9106  -0.1681   3.8338   3.4992   4.4717   13.488   5.8574   17.898   6.8494 -4.409994 9.012344 
1 1 1    6   19   10 o   38.923   4.2972   20.772   4.2952   22.201   5.6414   18.802   6.6252   39.624   5.6083   35.444   7.3966 4.180004 9.282380 
1 1 1    6   19   11 o   20.286   6.1341   5.9715   3.5259   3.5207   4.3541   10.640   6.0096   17.580   6.7513   26.226   8.0250 -8.645880 10.48721 
1 1 1    6   19   12 o   17.069   6.0009   3.8946   3.3165   1.4298   4.0543   8.8798   5.7658   15.015   6.2492   24.010   7.9213 -8.995070 10.08954 
1 1 1    6   19   13 o   35.976   5.1010   18.488   4.6583   21.173   6.2916   15.230   6.9303   37.477   6.6730   30.448   8.4287 7.028929 10.75043 
1 1 1    6   19   14 o   15.530   6.2780   2.3272   3.9425   4.0543   5.4104   0.3720   5.7566   18.486   7.3960   15.986   7.0530 2.500161 10.21989 
1 1 1    6   19   15 o   46.067   4.6582   30.301   5.5271   43.026   8.2200   19.800   7.4670   53.560   5.9787   33.892   8.4622 19.66846 10.36121 
1 1 1    6   19   16 o   38.942   5.3548   22.444   5.3016   22.558   7.3306   22.319   7.6767   36.650   7.8924   35.953   8.3379 0.6966286 11.48084 
1 1 1    6   20    0 o   67.460   3.4434   60.354   6.0462   51.997   7.9434   71.865   9.3225   62.089   4.9397   73.063   4.9144 -10.97398 6.967942 
1 1 1    6   20    1 o   61.113   3.4069   49.580   5.4157   43.936   6.9884   58.066   8.5689   57.079   4.7308   65.534   5.0456 -8.454819 6.916587 
1 1 1    6   20    2 o   74.040   3.2830   72.545   6.3479   67.033   8.3542   80.075   9.7644   70.603   4.5552   77.031   4.8791 -6.427368 6.674946 
1 1 1    6   20    5 o   18.682   5.8257   4.8148   3.1501   3.6304   3.9262   6.9547   5.2774   17.604   6.4847   22.460   7.5819 -4.855568 9.976817 
1 1 1    6   20    6 o   40.854   4.0277   22.609   4.2413   32.281   6.0118   13.024   5.9844   48.542   4.8055   29.549   7.6833 18.99343 9.062308 
1 1 1    6   20    7 o   22.955   5.7599   7.6027   3.4473   13.492   4.8264   1.4690   4.9255   30.513   6.2666   16.419   6.8653 14.09371 9.295339 
1 1 1    6   20    8 o   14.645   5.6808   2.1382   3.1060   1.3862   3.9972   3.2842   4.9345   15.043   6.2283   17.973   7.1040 -2.929808 9.447677 
1 1 1    6   20    9 o   25.135   5.7523   9.2292   3.6941   7.0828   4.7221   12.615   5.9306   21.936   7.1653   28.497   7.7598 -6.561823 10.56198 
1 1 1    6   20   10 o   31.062   5.1815   13.811   4.0551   10.781   5.1923   18.548   6.4928   26.373   7.2937   34.687   7.3935 -8.313931 10.38563 
1 1 1    6   20   11 o   23.087   6.4226   8.0941   4.0135   9.7788   5.2817   5.7919   6.1743   24.916   7.5016   20.776   8.0232 4.140099 10.98392 
1 1 1    6   20   12 o   19.453   6.6211   5.6065   4.0249   4.3230   5.5255   7.0573   5.8748   18.821   7.4927   21.579   7.9348 -2.757631 10.91337 
1 1 1    6   20   13 o   22.645   6.9224   8.1866   4.4729   8.2915   6.0437   8.0596   6.6511   22.549   8.0824   22.372   8.4011 0.1761074 11.65772 
1 1 1    6   20   14 o   35.901   5.6280   19.351   5.1031   26.211   7.2528   12.626   7.1816   40.392   7.1367   26.327   8.8448 14.06553 11.36501 
1 1 1    6   21    0 o   50.136   5.0573   34.376   6.5312   34.376   6.5312   0.0000   0.0000   50.136   5.0573  ?   ?  0.000000 5.057328 
1 1 1    6   21    2 o   28.310   5.4653   11.314   3.8943   10.845   5.1326   11.951   5.9782   27.172   7.1399   28.327   7.8230 -1.155107 10.59140 
1 1 1    6   21    3 o   16.696   5.8946   3.5121   3.2030   6.9647   4.2663  -0.9479   4.8489   22.035   6.7648   14.517   6.4355 7.517953 9.336930 
1 1 1    6   21    4 o   34.648   4.4320   16.526   3.9184   12.963   5.0417   21.961   6.2270   29.703   6.6635   39.088   6.3154 -9.385529 9.180761 
1 1 1    6   21    5 o   24.575   5.6213   8.7290   3.5293   5.1672   4.5121   14.342   5.6645   19.656   6.9902   30.920   7.1566 -11.26350 10.00398 
1 1 1    6   21    6 f   48.461   3.8654   31.949   4.8512   25.827   6.1363   42.152   7.9220   42.575   5.6593   54.535   5.6441 -11.96041 7.992737 
1 1 1    6   21    7 o   12.474   5.4063   0.0091   3.2528  -2.6089   3.9796   5.2790   5.6462   11.802   5.4622   20.241   7.7082 -8.438760 9.447337 
1 1 1    6   21    8 o   28.399   5.3841   11.702   3.8470   10.901   4.9198   12.963   6.1715   26.581   6.9931   28.448   7.9821 -1.866026 10.61211 
1 1 1    6   21    9 o   40.528   4.6736   23.160   4.8560   32.860   6.8500   13.361   6.8849   47.619   5.6164   28.292   8.5753 19.32640 10.25079 
1 1 1    6   21   10 o   48.894   4.4732   33.652   5.6484   42.934   8.1177   24.939   7.8645   53.942   5.8566   39.128   7.9672 14.81421 9.888198 
1 1 1    6   21   11 o   14.224   6.0025   1.2760   3.8205  -0.1902   4.8584   3.6521   6.1847   14.390   6.4073   18.454   7.7025 -4.063548 10.01913 
1 1 1    6   21   12 o   13.335   5.8557   0.1844   3.9251   0.8380   5.3545  -0.5747   5.7706   15.545   6.8324   15.101   6.8314 0.4431486 9.661784 
1 1 1    6   21   13 o   17.926   6.6659   4.6806   4.1674   3.0597   5.5570   6.7638   6.2998   17.256   7.2583   20.694   8.0728 -3.437725 10.85601 
1 1 1    6   22    0 o   51.204   3.7138   35.395   4.9324   41.743   6.9030   28.773   7.0502   55.012   4.8547   44.859   6.1823 10.15339 7.860599 
1 1 1    6   22    1 o   31.865   7.0941   15.187   5.7517   0.0000   0.0000   15.187   5.7517  ?   ?    31.865   7.0941 0.000000 7.094065 
1 1 1    6   22    2 o   19.167   5.9236   5.2524   3.2651   0.2786   3.9770   15.538   5.7190   13.971   6.0163   32.199   7.0007 -18.22846 9.230725 
1 1 1    6   22    3 o   51.223   3.7274   35.624   4.9520   35.509   6.6540   35.768   7.4138   50.294   5.1382   50.028   5.7811 0.2656784 7.734481 
1 1 1    6   22    4 o   61.937   3.6587   52.062   5.8916   46.251   7.7231   60.151   9.1123   57.259   5.2223   65.180   5.4019 -7.921749 7.513489 
1 1 1    6   22    5 o   17.449   6.2031   4.0993   3.5529   7.4179   4.5983  -0.8165   5.5966   22.125   7.0571   15.269   6.8319 6.855933 9.822285 
1 1 1    6   22    6 o   13.079   5.5214   0.7578   3.2345   1.3690   4.0470  -0.3232   5.3818   14.835   6.2146   15.243   6.7675 -0.4077215 9.188058 
1 1 1    6   22    7 o   16.093   6.9166   1.3000   5.2364   1.3000   5.2364   0.0000   0.0000   16.093   6.9166  ?   ?  0.000000 6.916611 
1 1 1    6   22    8 f   50.299   6.6165   38.816   8.4804   0.0000   0.0000   38.816   8.4804  ?   ?    50.299   6.6165 0.000000 6.616505 
1 1 1    6   22    9 o   17.883   6.5632   4.5751   4.0165  -0.1289   5.2384   11.286   6.2568   14.832   6.6250   25.471   8.2433 -10.63863 10.57557 
1 1 1    6   22   10 o   20.200   6.8884   6.4794   4.3565   5.8134   5.7603   7.3694   6.6589   19.767   7.7171   21.377   8.3106 -1.609890 11.34111 
1 1 1    6   22   11 o   17.405   6.6505   4.2357   4.2118   10.139   5.7803  -2.4458   6.1496   24.053   7.9310   14.416   6.7122 9.636211 10.39015 
1 1 1    6   23    0 o   18.766   5.9806   5.0789   3.3030   5.0033   4.3241   5.1847   5.1178   19.087   6.8371   19.740   7.3778 -0.6528664 10.05870 
1 1 1    6   23    1 o   34.149   6.3597   17.392   5.4629   17.392   5.4629   0.0000   0.0000   34.149   6.3597  ?   ?  0.000000 6.359731 
1 1 1    6   23    2 o   29.098   5.4309   12.337   3.9751   11.443   5.3704   13.420   5.9119   26.931   7.4054   29.014   7.6815 -2.082623 10.66983 
1 1 1    6   23    3 f   27.938   5.6166   11.535   3.9559   13.103   5.4916   9.8441   5.7032   28.765   7.2987   24.727   7.8564 4.038120 10.72353 
1 1 1    6   23    4 o   17.042   6.3507   3.8063   3.7866   5.9021   5.0822   1.1910   5.6772   20.118   7.3828   16.448   7.1353 3.670681 10.26736 
1 1 1    6   23    5 o   33.265   5.3978   16.318   4.5285   23.451   6.7376   10.441   6.1159   38.687   6.9230   24.865   8.1560 13.82243 10.69805 
1 1 1    6   23    6 o   17.872   6.6804   4.4767   4.1962   10.800   5.9893  -1.6194   5.8808   25.090   8.0595   14.717   6.7486 10.37387 10.51185 
1 1 1    6   23    7 o   14.765   6.1958   1.7139   4.0336   7.8781   5.7622  -4.2088   5.6482   21.783   7.8813   13.078   6.1954 8.705338 10.02487 
1 1 1    6   23    8 o   23.083   6.7108   8.6875   4.2874   5.6201   5.8930   12.137   6.2491   19.559   7.7531   26.070   8.2175 -6.511419 11.29773 
1 1 1    6   24    0 o   18.585   6.4116   5.0649   3.7774   0.4068   5.2396   10.106   5.4507   15.353   6.7533   24.825   7.6505 -9.472098 10.20475 
1 1 1    6   24    1 o   17.854   6.3638   4.5727   3.7417   9.1231   5.5626   0.8124   5.0566   23.508   7.7816   15.361   6.6984 8.146995 10.26752 
1 1 1    6   24    2 o   9.9724   4.9240  -8.7664   4.6547   0.0000   0.0000  -8.7664   4.6547  ?   ?    9.9724   4.9240 0.000000 4.923977 
1 1 1    6   24    3 f   15.255   6.1929   2.3882   3.8537   6.0815   5.5168  -1.1314   5.3855   20.006   7.6193   14.340   6.5310 5.666127 10.03529 
1 1 1    6   24    4 o   10.108   4.8444  -4.1353   3.6656  -2.6106   4.9629  -5.9657   5.4375   12.928   6.0227   12.048   5.8064 0.8797865 8.365798 
1 1 1    6   24    5 o   36.535   5.3775   19.990   4.9773   21.826   7.2469   18.350   6.8480   35.583   7.9937   32.363   8.1169 3.220539 11.39223 
1 1 1    6   25    0 o   14.125   6.0752   1.0244   4.0450   3.2005   6.2015  -0.5869   5.3364   17.818   7.5888   14.524   6.5699 3.293796 10.03765 
1 1 1    6   25    1 o   12.479   5.7132  -1.4358   4.1917   4.9499   6.5176  -5.9405   5.4741   19.215   7.9541   12.066   5.8179 7.149132 9.854712 
1 1 1    7  -25    0 o   36.381   4.9323   20.167   4.5653   28.992   6.5545   11.851   6.3625   42.164   6.1322   24.144   8.3217 18.02024 10.33705 
1 1 1    7  -25    1 o   11.406   5.3030  -1.7629   3.8167   1.6949   5.7410  -4.5019   5.1094   15.683   6.9751   11.818   5.6784 3.865272 8.994210 
1 1 1    7  -25    2 o   10.899   5.1402  -2.6481   3.8091 -10.2967   5.3302   5.3346   5.4453   10.193   5.0732   18.304   7.3856 -8.111125 8.960155 
1 1 1    7  -25    3 o   14.173   6.0074   1.7680   3.8539   3.5834   5.6641   0.2031   5.2590   17.033   7.2534   14.434   6.5261 2.599074 9.757103 
1 1 1    7  -25    4 o   10.407   4.9886  -3.9116   3.8924  -1.8198   5.7662  -5.6628   5.2759   13.879   6.4745   11.642   5.6373 2.236752 8.584719 
1 1 1    7  -25    5 o   16.208   6.6538   3.3281   4.5112  -3.7770   9.3309   5.4954   5.1535   16.103   7.7204   18.525   7.2798 -2.422777 10.61130 
1 1 1    7  -25    6 o   13.968   5.9342   1.5670   3.7751   5.3417   5.4769  -1.8496   5.2106   18.500   7.4272   13.295   6.1863 5.204240 9.666146 
1 1 1    7  -25    7 o   10.401   4.9345  -3.0636   3.6082  -0.0546   4.9824  -6.3819   5.2323   14.081   6.3608   11.355   5.5250 2.726315 8.425326 
1 1 1    7  -25    8 o   13.264   5.7533   0.8645   3.6901   3.1975   5.6791  -0.8402   4.8546   16.907   7.2329   13.465   6.1587 3.442002 9.499697 
1 1 1    7  -25    9 o   14.827   6.1321   2.3430   3.8686   8.9153   5.9593  -2.4441   5.0860   21.942   8.0033   12.870   6.0287 9.072601 10.01987 
1 1 1    7  -25   10 o   13.391   5.7722   1.0288   3.6678   5.4846   5.4392  -2.6868   4.9671   18.685   7.4354   12.604   5.9215 6.080326 9.505168 
1 1 1    7  -25   11 o   12.660   5.7125  -0.4398   4.0058   4.9086   6.0063  -4.7249   5.3762   18.368   7.6223   12.189   5.8485 6.178934 9.607471 
1 1 1    7  -24    0 f   15.424   6.2688   2.6908   3.9542   6.7071   5.8403  -0.7088   5.3731   20.207   7.8033   14.317   6.5218 5.889688 10.16980 
1 1 1    7  -24    1 o   21.668   6.8201   7.7601   4.3059   13.093   6.7493   4.0996   5.5917   26.492   8.5603   17.961   7.3947 8.530800 11.31197 
1 1 1    7  -24    2 o   29.831   6.0921   13.937   4.5855   19.552   6.7284   9.0660   6.2661   33.761   7.7898   22.720   8.2189 11.04130 11.32391 
1 1 1    7  -24    3 o   19.536   6.7803   6.0146   4.2274   3.9423   6.1314   7.8923   5.8363   18.292   7.6551   21.672   7.9179 -3.379589 11.01335 
1 1 1    7  -24    4 o   12.793   5.6978  -0.3000   3.8445   3.4557   5.5758  -3.7036   5.3079   17.597   7.3265   12.837   6.0587 4.759412 9.507174 
1 1 1    7  -24    5 o   12.964   6.0878  -3.2819   5.2407  -3.2819   5.2407   0.0000   0.0000   12.964   6.0878  ?   ?  0.000000 6.087816 
1 1 1    7  -24    6 o   13.629   5.9196   0.5942   3.9168  -2.1900   5.7256   3.0433   5.3700   14.127   6.5428   17.150   7.1694 -3.022839 9.706163 
1 1 1    7  -24    7 o   24.136   6.5388   9.3695   4.2238   5.0192   5.8896   13.977   6.0609   19.108   7.6912   28.429   7.8868 -9.320757 11.01618 
1 1 1    7  -24    8 o   21.636   6.6864   7.5693   4.1602   11.334   6.2029   4.4916   5.6087   25.264   8.2103   18.482   7.4822 6.782467 11.10823 
1 1 1    7  -24    9 o   13.825   5.8760   1.1805   3.7042  -1.7463   5.7094   3.3080   4.8678   14.282   6.5861   16.922   6.9252 -2.639362 9.556929 
1 1 1    7  -24   10 o   20.382   6.6407   6.6923   4.0569   10.501   5.9423   3.3670   5.5522   24.326   8.0424   17.416   7.2861 6.909803 10.85209 
1 1 1    7  -24   11 o   30.150   5.5608   13.885   4.2171   16.411   6.2907   11.825   5.6831   30.686   7.8256   25.930   7.7758 4.755629 11.03188 
1 1 1    7  -24   12 o   10.948   5.1013  -2.1919   3.5623  -6.6746   4.9630   2.5717   5.1162   11.022   5.3672   16.349   6.9252 -5.326357 8.761518 
1 1 1    7  -24   13 o   19.687   6.3178   6.2363   3.6811   5.1237   5.2992   7.2737   5.1172   18.606   7.3596   20.762   7.4376 -2.155586 10.46332 
1 1 1    7  -24   14 o   26.019   5.9322   10.716   3.9413   10.293   5.6439   11.119   5.5065   23.952   7.8339   25.011   7.6865 -1.059542 10.97512 
1 1 1    7  -24   15 o   13.149   5.7196   0.6347   3.6672  -1.6650   5.3445   2.6808   5.0411   13.717   6.3417   16.279   6.8837 -2.561893 9.359610 
1 1 1    7  -23    0 o   15.128   6.2365   1.9934   3.9838  -1.6942   5.6411   5.6627   5.6270   14.473   6.6268   19.890   7.6655 -5.417046 10.13279 
1 1 1    7  -23    1 o   25.282   6.6624   10.058   4.4607   5.6803   5.9395   15.722   6.7558   20.135   7.8430   30.434   8.2799 -10.29897 11.40483 
1 1 1    7  -23    2 o   23.593   6.6417   8.7107   4.2656   6.4948   5.8157   11.291   6.2756   20.922   7.8558   25.920   8.2419 -4.998068 11.38607 
1 1 1    7  -23    3 o   14.042   6.0316   0.7102   3.9778   0.3049   5.3331   1.2184   5.9719   15.452   6.8047   16.760   7.2945 -1.307692 9.975635 
1 1 1    7  -23    4 o   15.541   6.3266   2.2261   4.0356   1.2841   5.3819   3.4363   6.0998   16.222   6.9924   18.507   7.6807 -2.284369 10.38683 
1 1 1    7  -23    5 o   40.890   5.0225   23.963   5.2505   27.348   7.2221   20.168   7.6468   42.291   6.7673   34.696   8.5052 7.595047 10.86898 
1 1 1    7  -23    6 o   16.344   7.3270  -0.3563   6.4700   0.0000   0.0000  -0.3563   6.4700  ?   ?    16.344   7.3270 0.000000 7.326967 
1 1 1    7  -23    7 o   14.590   6.2823   0.7645   4.3352   8.5612   5.9875  -7.8265   6.2851   23.159   8.0675   12.741   6.1656 10.41793 10.15378 
1 1 1    7  -23    8 o   15.073   6.4350   1.1468   4.4786   5.1891   6.1775  -3.3316   6.5022   19.967   7.9308   14.817   6.8997 5.150577 10.51210 
1 1 1    7  -23    9 o   26.927   6.6832   11.320   4.6776   7.0522   6.0071   17.893   7.4551   21.562   8.0061   32.357   8.6541 -10.79478 11.78944 
1 1 1    7  -23   10 o   39.222   5.1088   22.215   5.1087   24.755   7.0949   19.480   7.3623   39.801   7.0856   34.074   8.3409 5.726387 10.94423 
1 1 1    7  -23   11 o   27.246   6.5371   11.557   4.5919   9.2015   6.1048   14.627   6.9683   23.661   8.1516   29.122   8.5810 -5.461329 11.83563 
1 1 1    7  -23   12 o   28.724   6.0153   12.572   4.3676   4.5135   5.9583   21.931   6.4211   19.068   7.7146   37.487   6.8099 -18.41838 10.29022 
1 1 1    7  -23   13 f   14.347   5.9725   1.5702   3.7043   2.0074   5.1772   1.1117   5.3024   16.339   6.9457   15.795   6.8740 0.5431957 9.772119 
1 1 1    7  -23   14 o   20.130   6.3668   6.3390   3.7488   5.9275   5.2921   6.7534   5.3110   19.811   7.4821   20.670   7.5529 -0.8592434 10.63153 
1 1 1    7  -23   15 o   12.933   5.7883  -0.4703   4.0198   3.0794   5.5615  -4.3535   5.8169   17.310   7.2701   13.210   6.2667 4.100070 9.598216 
1 1 1    7  -23   16 o   12.094   5.7262  -3.7398   4.8105 -15.9480   8.3060   2.4219   5.9009   12.539   6.2557   16.978   7.3198 -4.438854 9.628807 
1 1 1    7  -22    0 o   46.112   5.6375   30.603   6.6474   21.866   8.5764   43.750   10.520   36.248   9.0794   53.152   7.8122 -16.90372 11.97771 
1 1 1    7  -22    1 o   15.179   6.7618  -0.6873   5.4177   3.3251   7.0473  -6.4850   8.4713   19.592   8.2037   16.044   7.5967 3.548460 11.18083 
1 1 1    7  -22    2 o   15.004   6.7082  -0.9561   5.3849  -0.7647   6.8892  -1.2567   8.6336   16.934   7.5783   18.442   8.3480 -1.507965 11.27476 
1 1 1    7  -22    3 o   20.506   7.6630   5.5797   5.5207   7.1789   7.1474   3.2145   8.6923   22.795   8.6746   20.914   8.9478 1.880922 12.46242 
1 1 1    7  -22    4 o   43.822   5.6749   27.445   6.3420   23.495   8.4674   32.492   9.5716   38.397   8.6516   45.638   8.3381 -7.240685 12.01562 
1 1 1    7  -22    5 o   21.461   7.8749   6.3618   5.7821   9.0159   7.6771   2.8827   8.7897   24.614   9.0676   20.837   8.9585 3.776184 12.74666 
1 1 1    7  -22    6 o   18.489   7.8670   2.0399   6.6530   2.0399   6.6530   0.0000   0.0000   18.489   7.8670  ?   ?  0.000000 7.866953 
1 1 1    7  -22    7 o   30.419   11.501   16.281   12.514   0.0000   0.0000   16.281   12.514  ?   ?    30.419   11.501 0.000000 11.50138 
1 1 1    7  -22   12 f   19.135   8.1018   2.9655   6.9976   3.6263   8.4567   1.5307   12.462   20.629   8.8258   22.093   10.012 -1.463774 13.34703 
1 1 1    7  -22   13 f   23.659   6.8945   8.6780   4.5205   7.0161   5.6723   11.571   7.4838   21.671   7.8228   26.279   9.0271 -4.607862 11.94506 
1 1 1    7  -22   14 o   17.641   6.5819   4.0814   4.0697   3.3437   5.2825   5.1588   6.3835   17.847   7.2486   20.169   8.0458 -2.322544 10.82951 
1 1 1    7  -22   15 o   16.619   6.2530   3.5177   3.6883   7.0215   5.1188  -0.2659   5.3192   21.371   7.4585   15.064   6.7060 6.307083 10.02997 
1 1 1    7  -22   16 o   31.618   7.1252   15.943   5.7423   0.0000   0.0000   15.943   5.7423  ?   ?    31.618   7.1252 0.000000 7.125181 
1 1 1    7  -22   17 o   11.088   5.0944  -1.6828   3.3733  -1.5563   4.9992  -1.7886   4.5708   13.674   6.2528   12.946   5.9416 0.7279034 8.625573 
1 1 1    7  -22   18 o   13.327   5.6980   0.8415   3.5208   4.4448   5.2321  -2.1406   4.7597   18.308   7.2902   12.941   5.9836 5.366819 9.431348 
1 1 1    7  -22   19 o   28.099   5.5862   12.013   3.9548   9.2440   5.6562   14.661   5.5318   23.211   7.8493   29.777   7.1940 -6.566151 10.64727 
1 1 1    7  -21    0 o   20.825   7.9943   5.1640   6.1035  -0.4990   7.7904   14.165   9.8216   18.400   8.1570   29.865   10.337 -11.46546 13.16750 
1 1 1    7  -21    1 o   52.530   5.4427   38.435   7.3581   32.472   9.3713   48.019   11.882   46.636   7.9816   56.630   8.2787 -9.994457 11.49968 
1 1 1    7  -21    5 o   31.772   11.209   16.118   11.579   31.658   18.877   6.7440   14.661   40.904   14.320   27.204   11.629 13.70061 18.44748 
1 1 1    7  -21    6 o   22.852   7.8631   7.2929   5.6794   9.0133   7.2391   4.5387   9.1594   25.152   8.8636   22.762   9.4265 2.389507 12.93917 
1 1 1    7  -21    7 o   15.688   7.4677  -8.4905   8.4007   0.0000   0.0000  -8.4905   8.4007  ?   ?    15.688   7.4677 0.000000 7.467713 
1 1 1    7  -21    8 o   23.902   7.7390   8.3064   5.5142   10.093   7.1417   5.6690   8.6772   26.111   8.8200   23.113   9.3241 2.998701 12.83479 
1 1 1    7  -21    9 f   17.006   7.0410   1.8798   5.1085   2.3138   6.7328   1.2909   7.8426   19.106   8.0104   19.527   8.4287 -0.4213314 11.62795 
1 1 1    7  -21   10 o   34.103   6.6245   16.965   5.6873   16.961   7.4410   16.970   8.8197   33.067   8.5526   32.508   9.6728 0.5590935 12.91163 
1 1 1    7  -21   11 f   67.517   4.4297   62.249   7.7672   67.657   10.579   55.925   11.441   69.250   5.9061   61.810   7.2238 7.440620 9.330878 
1 1 1    7  -21   12 f   27.844   7.3511   11.784   5.4240   14.545   7.0617   7.8116   8.4706   30.351   8.5462   24.132   9.3756 6.218380 12.68623 
1 1 1    7  -21   13 o   17.739   6.9078   3.4659   4.6065   3.0896   5.8356   4.0882   7.5036   18.547   7.5854   20.692   8.5475 -2.145405 11.42800 
1 1 1    7  -21   14 o   24.197   7.0592   8.9019   4.7367   5.4031   6.0088   14.645   7.6982   20.596   7.9259   29.861   9.0715 -9.264343 12.04623 
1 1 1    7  -21   15 o   23.341   6.5685   8.2350   4.1728   6.7748   5.4252   10.350   6.5294   21.573   7.6656   25.515   8.4301 -3.941597 11.39419 
1 1 1    7  -21   16 f   17.260   6.4399   3.7809   3.8961   3.9343   5.1779   3.5806   5.9154   18.437   7.2804   18.716   7.6439 -0.2789993 10.55618 
1 1 1    7  -21   17 o   29.546   5.8276   12.946   4.3368   13.440   5.7687   12.303   6.5769   29.029   7.5413   27.262   8.4042 1.767429 11.29167 
1 1 1    7  -21   18 o   20.902   6.4519   6.6779   3.8747   4.9375   5.3445   8.6061   5.6256   19.271   7.4583   23.179   7.8281 -3.908699 10.81227 
1 1 1    7  -21   19 o   16.230   6.2432   3.2588   3.7271   4.1871   5.3337   2.3729   5.2104   18.375   7.3463   16.725   7.0313 1.649940 10.16896 
1 1 1    7  -21   20 o   17.417   6.2241   4.3651   3.5815   8.5938   5.2437   0.6672   4.9035   22.789   7.5558   14.986   6.5638 7.802388 10.00871 
1 1 1    7  -21   21 o   14.588   5.9960   1.9232   3.6688   2.1621   5.2612   1.6970   5.1186   16.429   6.9934   15.937   6.8436 0.4922514 9.784809 
1 1 1    7  -20    0 o   17.185   7.5280  -0.4547   6.4521 -11.4543   7.8598   22.273   11.298   14.189   6.8729   37.439   10.896 -23.25048 12.88286 
1 1 1    7  -20    1 o   26.051   8.3217   9.7604   6.3922   6.7961   8.3825   13.879   9.8810   24.220   9.3499   30.546   10.374 -6.326052 13.96588 
1 1 1    7  -20    2 o   24.371   8.1481   8.2534   6.0945   6.8124   7.8398   10.454   9.6887   23.932   9.0904   27.790   10.194 -3.857738 13.65866 
1 1 1    7  -20    3 f   93.001   4.2210  115.653   10.252  141.516   14.929   92.574   14.102  101.808   5.6369   81.556   6.6799 20.25191 8.740484 
1 1 1    7  -20    4 o   94.062   4.1643  118.205   10.229  116.514   13.886  120.210   15.126   92.259   5.7929   93.376   6.2388 -1.116287 8.513471 
1 1 1    7  -20    5 o   63.102   4.7804   53.859   7.8192   54.369   10.613   53.254   11.564   62.442   6.6088   61.333   7.3671 1.108578 9.897025 
1 1 1    7  -20    6 o   55.725   5.0017   42.219   7.2013   46.014   9.7175   37.595   10.725   57.383   6.6050   50.818   8.3733 6.565601 10.66484 
1 1 1    7  -20    7 o   26.943   8.1846   10.547   6.2667   15.540   7.5778  -0.2558   11.146   32.251   8.7671   22.251   9.8159 10.00004 13.16107 
1 1 1    7  -20    8 f   84.124   4.0287   94.535   8.8506  100.262   12.118   87.987   12.957   85.692   5.4432   79.683   6.2776 6.008827 8.308810 
1 1 1    7  -20    9 o   14.030   6.3675  -2.3759   5.0627   1.7733   6.4855  -8.8480   8.1001   18.749   7.8613   15.369   7.3204 3.379975 10.74194 
1 1 1    7  -20   10 o   31.239   6.9668   14.151   5.5389   15.457   7.0789   12.090   8.8948   32.133   8.3570   28.690   9.8421 3.443251 12.91152 
1 1 1    7  -20   11 o   33.236   6.8397   15.974   5.7386   21.533   7.4486   7.8563   9.0014   38.274   7.7185   25.185   9.6983 13.08868 12.39486 
1 1 1    7  -20   12 o   55.477   4.9400   42.136   7.0823   45.159   9.4409   38.246   10.710   56.517   6.5158   50.747   8.3738 5.770279 10.61016 
1 1 1    7  -20   13 o   48.068   5.1214   31.913   6.3299   35.757   8.5910   27.348   9.3625   49.953   6.7591   42.345   8.7554 7.607529 11.06081 
1 1 1    7  -20   14 o   44.129   4.9681   26.946   5.6258   26.116   7.5377   27.990   8.4530   42.273   7.0780   43.357   7.7499 -1.083797 10.49567 
1 1 1    7  -20   15 o   33.978   6.0041   16.633   5.1328   10.352   6.6960   25.582   7.9927   26.042   8.5337   41.205   7.7110 -15.16323 11.50150 
1 1 1    7  -20   16 o   33.454   5.8088   16.129   4.8909   16.173   6.6274   16.075   7.2475   32.302   7.9177   31.830   8.5410 0.4720612 11.64644 
1 1 1    7  -20   17 o   43.634   4.5948   26.464   5.1572   24.889   6.6402   28.858   8.1873   41.202   6.3773   43.592   7.4601 -2.390465 9.814371 
1 1 1    7  -20   18 o   20.225   6.6203   5.9963   4.0304   1.5351   5.2553   12.367   6.2802   16.519   7.0092   27.753   8.1374 -11.23452 10.73990 
1 1 1    7  -20   19 o   19.095   6.5971   5.2161   3.9998   5.0006   5.4458   5.4686   5.8938   19.612   7.5459   20.313   7.8405 -0.7014313 10.88183 
1 1 1    7  -20   20 o   37.786   6.5553   21.730   6.2342   0.0000   0.0000   21.730   6.2342  ?   ?    37.786   6.5553 0.000000 6.555340 
1 1 1    7  -20   21 o   30.388   5.4750   13.692   4.1851   8.6477   5.6228   19.957   6.2666   23.030   7.8258   35.599   6.9901 -12.56902 10.49311 
1 1 1    7  -20   22 o   16.161   6.0961   3.3908   3.5103   4.8987   4.8340   1.7086   5.1058   18.690   7.1288   16.028   6.8575 2.662067 9.891682 
1 1 1    7  -19    0 o   63.175   4.9345   53.658   8.0764   50.318   10.427   58.666   12.769   60.430   6.7211   64.799   7.6959 -4.368595 10.21769 
1 1 1    7  -19    1 o   86.266   4.2252   98.804   9.5188  107.051   13.088   89.543   13.869   89.052   5.6573   80.924   6.6204 8.128258 8.708283 
1 1 1    7  -19    2 o   23.465   8.1976   7.0155   6.1841   16.004   7.9250  -6.9791   9.8888   33.232   8.9373   18.522   8.5855 14.70988 12.39296 
1 1 1    7  -19    3 o   59.201   5.0817   47.138   7.7805   53.575   10.648   39.764   11.396   62.534   6.6210   52.951   8.5313 9.583126 10.79909 
1 1 1    7  -19    4 f   40.087   6.6936   22.328   6.7604   28.926   8.9179   13.414   10.366   45.309   7.8192   31.144   10.625 14.16516 13.19247 
1 1 1    7  -19    5 o   23.144   8.1218   6.7582   6.0736   8.6524   8.0823   4.3008   9.2057   26.150   9.3495   23.624   9.5781 2.526752 13.38478 
1 1 1    7  -19    6 o   42.295   6.1179   24.592   6.5611   19.076   8.4704   32.866   10.374   36.241   8.9925   47.997   8.5920 -11.75573 12.43733 
1 1 1    7  -19    7 o   16.050   6.9398  -0.2529   5.3351   1.7213   6.7681  -3.4929   8.6705   19.358   8.0668   18.580   8.3922 0.7775726 11.64060 
1 1 1    7  -19    8 o   14.934   6.8095  -3.2684   5.8757  -4.7677   7.4813  -0.8549   9.4920   16.455   7.5700   20.777   9.1154 -4.322294 11.84883 
1 1 1    7  -19    9 o   39.064   6.2774   21.190   6.1870   18.482   7.7778   25.856   10.210   35.664   8.4757   41.847   9.5528 -6.182384 12.77080 
1 1 1    7  -19   10 o   40.561   5.7890   22.680   5.9581   21.730   7.8111   24.002   9.2137   38.835   7.9689   40.422   8.9632 -1.586411 11.99339 
1 1 1    7  -19   11 f   35.429   6.3384   17.634   5.6492   16.788   7.2846   18.910   8.9480   33.838   8.3051   35.515   9.4731 -1.676426 12.59818 
1 1 1    7  -19   12 o   30.925   6.9110   13.727   5.4410   11.837   7.1574   16.314   8.3746   28.472   8.7655   32.968   9.3152 -4.495285 12.79087 
1 1 1    7  -19   13 o   24.591   7.4170   8.6616   5.1597   10.305   6.7699   6.3841   7.9700   26.717   8.5672   23.642   9.1197 3.075026 12.51262 
1 1 1    7  -19   14 o   32.477   6.1606   14.971   5.0339   12.098   6.7158   18.655   7.6048   28.539   8.4283   35.340   8.3692 -6.800516 11.87765 
1 1 1    7  -19   15 o   51.314   4.5556   35.812   6.0414   34.460   8.3715   37.281   8.7272   49.236   6.6835   51.239   6.6810 -2.003353 9.450090 
1 1 1    7  -19   16 o   26.152   7.0163   10.071   4.8914   9.7996   6.5507   10.412   7.3537   25.777   8.4403   26.527   8.9500 -0.7492504 12.30205 
1 1 1    7  -19   17 o   19.142   6.7426   4.8623   4.1886   5.4473   5.2788   3.8678   6.8822   20.507   7.5244   20.311   8.2643 0.1968212 11.17656 
1 1 1    7  -19   18 f   28.667   6.1785   12.032   4.4892   7.2053   5.7968   19.264   7.0958   22.484   7.9308   35.443   7.8710 -12.95886 11.17363 
1 1 1    7  -19   19 o   15.266   6.1750   1.9461   3.8165   4.6058   5.2217  -1.1041   5.5919   19.353   7.4027   15.219   6.8178 4.134612 10.06391 
1 1 1    7  -19   20 o   18.570   6.5768   4.7259   3.9904   5.5570   5.2531   3.5923   6.1356   20.213   7.4904   19.030   7.7799 1.183098 10.79968 
1 1 1    7  -19   21 o   29.766   5.6052   12.995   4.1974   13.128   5.7339   12.841   6.1611   28.744   7.5435   28.144   8.0030 0.6002560 10.99778 
1 1 1    7  -19   22 o   61.833   5.4403   55.376   8.6954   0.0000   0.0000   55.376   8.6954  ?   ?    61.833   5.4403 0.000000 5.440304 
1 1 1    7  -19   23 o   14.433   5.8168   1.9959   3.3733   2.0174   4.6434   1.9720   4.9089   15.879   6.6546   16.116   6.8025 -0.2369938 9.516224 
1 1 1    7  -19   24 o   23.159   6.1378   8.3351   3.7720   6.3375   5.1832   10.584   5.4996   20.354   7.4579   25.165   7.6725 -4.810171 10.69984 
1 1 1    7  -18    0 o   58.991   4.9811   46.553   7.6020   43.205   9.9062   51.348   11.856   56.204   6.8936   61.056   7.6003 -4.852589 10.26093 
1 1 1    7  -18    1 o   54.870   5.2862   40.414   7.4812   44.948   10.095   34.890   11.142   57.379   6.8737   49.715   8.9094 7.664864 11.25280 
1 1 1    7  -18    2 o   56.064   5.0331   42.057   7.2905   47.743   9.7096   34.708   11.039   59.355   6.3631   49.636   8.8399 9.719864 10.89187 
1 1 1    7  -18    3 o   29.831   8.0303   12.529   6.3945   15.929   8.6761   8.4860   9.4611   33.454   9.4914   27.122   10.052 6.332308 13.82495 
1 1 1    7  -18    4 o   50.215   5.2755   33.874   6.8148   40.675   9.5831   26.916   9.6931   54.583   6.8754   43.609   8.8144 10.97393 11.17879 
1 1 1    7  -18    5 o   36.991   6.6814   18.907   6.2168   21.181   8.2550   15.928   9.4493   38.701   8.4081   33.514   10.021 5.187958 13.08132 
1 1 1    7  -18    6 o   39.146   6.5625   21.092   6.4715   29.093   8.9460   12.308   9.3731   45.729   7.7689   30.224   10.105 15.50543 12.74616 
1 1 1    7  -18    7 o   14.551   6.5575  -2.4399   5.2595  -2.2128   6.7646  -2.7870   8.3635   16.944   7.5513   18.725   8.3668 -1.780672 11.27058 
1 1 1    7  -18    8 o   33.255   7.1102   15.484   5.9879   6.5082   7.5968   30.208   9.7299   24.148   8.9960   46.354   8.3445 -22.20534 12.27022 
1 1 1    7  -18    9 o   26.106   7.7233   9.4654   5.6349   10.261   7.4461   8.3993   8.6202   27.524   8.9980   26.426   9.6276 1.098213 13.17779 
1 1 1    7  -18   10 o   69.029   4.2401   63.318   7.6067   49.755   10.100   81.090   11.562   60.427   6.5029   77.616   5.7449 -17.18909 8.677115 
1 1 1    7  -18   11 o   55.976   4.7038   41.952   6.8124   44.842   9.3021   38.609   10.004   57.334   6.3175   52.702   7.4787 4.632156 9.789896 
1 1 1    7  -18   12 o   19.382   7.2718   4.0332   4.9813  -2.4823   6.3488   14.468   8.0343   16.088   7.2318   31.634   9.1836 -15.54592 11.68920 
1 1 1    7  -18   13 o   52.757   4.7730   37.493   6.5047   40.648   9.2250   34.375   9.1733   54.196   6.6579   49.492   7.3180 4.704079 9.893456 
1 1 1    7  -18   14 o  109.777   3.6668  159.864   10.512  159.023   14.849  160.708   14.884  108.608   5.2351  109.192   5.2197 -0.5838699 7.392683 
1 1 1    7  -18   15 o   82.740   3.7768   91.049   8.1608  105.172   12.152   79.449   11.014   88.003   5.3127   76.303   5.5655 11.69985 7.694105 
1 1 1    7  -18   16 o   16.463   6.7182   1.8067   4.5646  -1.5009   6.1644   5.8221   6.7919   16.185   7.2111   22.325   8.4655 -6.139729 11.12046 
1 1 1    7  -18   17 o   21.071   6.9671   6.1053   4.4595   1.6135   6.2950   10.630   6.3184   18.344   7.7211   26.856   8.2304 -8.511917 11.28516 
1 1 1    7  -18   18 o   33.856   5.8365   16.249   4.9741   12.888   6.9722   19.733   7.0983   29.097   8.5861   36.435   7.7010 -7.337759 11.53374 
1 1 1    7  -18   19 o   29.288   6.3704   12.527   4.7337   11.724   6.6267   13.364   6.7644   27.627   8.4218   29.400   8.3945 -1.772795 11.89089 
1 1 1    7  -18   20 o   19.587   6.5140   5.4002   3.8962   8.8488   5.2108   1.0272   5.8677   24.240   7.4819   17.062   7.3271 7.177353 10.47214 
1 1 1    7  -18   21 o   23.513   6.2148   8.2264   3.8740   9.1863   5.0281   6.8243   6.0771   24.507   7.3061   21.989   8.0726 2.517975 10.88785 
1 1 1    7  -18   22 o   33.615   5.0215   16.089   4.2731   15.689   5.5237   16.685   6.7432   32.143   6.7930   32.314   8.0268 -0.1705704 10.51540 
1 1 1    7  -18   23 o   31.693   5.2897   14.599   4.2239   11.466   5.6329   18.623   6.3844   26.640   7.6769   34.403   7.3304 -7.763037 10.61461 
1 1 1    7  -18   24 o   44.596   6.2494   29.985   7.0785   0.0000   0.0000   29.985   7.0785  ?   ?    44.596   6.2494 0.000000 6.249438 
1 1 1    7  -18   25 o   14.526   5.9265   1.8863   3.5514   5.4605   4.9132  -2.0248   5.1395   19.411   7.2339   13.659   6.2802 5.752114 9.579695 
1 1 1    7  -17    0 o   16.006   6.9870  -0.8997   5.5146  -2.2294   7.0121   1.2558   8.9281   17.340   7.7105   21.739   9.1750 -4.399704 11.98468 
1 1 1    7  -17    1 o   45.704   5.7457   28.179   6.7063   32.963   9.2425   22.859   9.7458   48.997   7.4585   40.113   9.4574 8.883942 12.04457 
1 1 1    7  -17    2 o   38.359   6.5021   20.154   6.2808   23.858   8.5972   15.913   9.1980   41.326   8.2548   33.660   9.8419 7.666512 12.84539 
1 1 1    7  -17    3 o   74.320   4.1376   72.996   7.9987   74.627   10.867   71.069   11.816   74.779   5.6053   72.764   6.2798 2.014259 8.417598 
1 1 1    7  -17    4 o  136.845   3.6384  246.235   13.003  258.346   18.331  233.970   18.447  139.732   5.0234  132.871   5.3162 6.860123 7.314138 
1 1 1    7  -17    5 o   30.090   7.4753   12.638   5.8479   10.064   7.9133   15.736   8.6802   27.758   9.2847   33.452   9.4946 -5.694408 13.27985 
1 1 1    7  -17    6 o   61.290   4.4693   49.830   7.1042   43.966   9.4506   57.449   10.772   57.052   6.4566   65.325   6.3966 -8.272682 9.088662 
1 1 1    7  -17    7 o   14.110   6.3679  -2.4736   4.9805   2.1082   6.5892  -8.5802   7.6071   19.682   8.0563   15.211   7.2015 4.471064 10.80585 
1 1 1    7  -17    8 o   66.139   4.4143   57.998   7.5808   43.470   9.9936   77.687   11.634   56.554   6.9103   76.173   5.8943 -19.61947 9.082679 
1 1 1    7  -17    9 o   43.802   6.7942   26.274   7.5201   27.551   8.5162   21.751   16.024   44.640   7.5759   39.376   13.212 5.264526 15.23005 
1 1 1    7  -17   10 o   34.847   6.3553   16.710   5.5704   11.970   7.2469   23.554   8.7084   29.366   8.7749   40.930   8.4278 -11.56379 12.16665 
1 1 1    7  -17   11 o   39.981   5.7855   21.730   5.8652   21.381   8.2421   22.087   8.3480   38.924   8.3580   39.578   8.3398 -0.6546974 11.80708 
1 1 1    7  -17   12 o   27.851   7.3197   10.879   5.3937   18.260   7.5163   3.0416   7.7446   35.912   8.1952   21.559   8.7689 14.35257 12.00232 
1 1 1    7  -17   13 o   32.679   6.1515   14.773   5.0572   11.910   6.8436   18.217   7.5062   29.081   8.4854   35.797   8.2049 -6.715969 11.80351 
1 1 1    7  -17   14 o   51.281   4.7262   35.269   6.2582   45.606   9.4456   27.182   8.3551   57.798   6.3633   44.041   7.5353 13.75680 9.862648 
1 1 1    7  -17   15 o   55.980   4.3521   41.923   6.3125   34.716   8.7543   49.729   9.1109   50.002   6.8867   60.446   5.8445 -10.44417 9.032474 
1 1 1    7  -17   16 o   66.252   4.0537   58.596   6.9800   59.792   10.043   57.479   9.7076   66.147   5.8751   64.888   5.7895 1.259125 8.248302 
1 1 1    7  -17   17 o   96.542   3.6346  123.764   9.1637  126.542   13.164  121.153   12.764   96.630   5.2362   94.577   5.1876 2.053627 7.370772 
1 1 1    7  -17   18 o   12.975   5.9042  -2.2942   4.3895   4.1195   6.7356  -7.0288   5.7871   20.838   8.2798   12.862   6.1434 7.975792 10.31007 
1 1 1    7  -17   19 o   34.128   5.5820   16.326   4.8030   17.903   7.0633   14.971   6.5506   34.689   7.9649   31.692   7.9331 2.997231 11.24161 
1 1 1    7  -17   20 o   25.222   6.5304   9.3070   4.3353   5.4442   5.9902   13.556   6.2822   21.074   7.9601   29.924   7.9166 -8.849829 11.22656 
1 1 1    7  -17   21 o   33.537   4.9967   15.760   4.2427   12.550   5.3547   21.175   6.9541   28.918   7.1345   37.659   7.3347 -8.740999 10.23229 
1 1 1    7  -17   22 o   23.005   6.2712   7.8399   3.8709   10.581   5.0393   3.8953   6.0457   26.371   7.1413   19.388   7.7965 6.983027 10.57282 
1 1 1    7  -17   23 o   11.573   5.2171  -1.2016   3.3316  -0.4307   4.4799  -2.1555   4.9835   14.061   6.2119   13.668   6.2473 0.3924847 8.810083 
1 1 1    7  -17   24 o   17.072   6.0916   3.9415   3.4293  -1.3558   4.3346   12.805   5.6069   13.083   5.9192   28.375   7.4657 -15.29254 9.527489 
1 1 1    7  -17   25 o   26.491   5.9448   10.619   4.0116   7.8302   5.5461   13.679   5.8097   22.281   7.7643   29.011   7.5834 -6.729935 10.85325 
1 1 1    7  -17   26 f   9.4547   4.5608  -4.5302   3.3728  -2.3789   4.5538  -7.1447   5.0201   12.654   5.8515   11.151   5.4224 1.503117 7.977659 
1 1 1    7  -16    0 o   25.774   7.6809   9.0376   5.5581   16.236   7.4586   0.0487   8.3347   34.056   8.4312   20.432   8.7521 13.62437 12.15254 
1 1 1    7  -16    1 o  163.729   3.5994  352.078   15.391  363.161   21.729  340.920   21.802  165.833   5.0174  160.609   5.1980 5.224075 7.224481 
1 1 1    7  -16    2 o   82.172   3.8877   88.760   8.3429   86.300   11.428   91.567   12.207   80.587   5.4625   82.967   5.6680 -2.379524 7.871814 
1 1 1    7  -16    3 o  112.543   3.6084  166.331   10.605  157.110   14.276  177.685   15.842  109.091   5.0111  115.958   5.2314 -6.866875 7.244209 
1 1 1    7  -16    4 o   58.981   4.5339   46.094   6.9301   47.000   9.4192   45.024   10.233   59.198   6.1840   57.734   6.9249 1.464272 9.284205 
1 1 1    7  -16    5 o   86.530   3.8377   98.397   8.6722  113.123   12.356   84.101   12.174   92.407   5.1406   79.442   5.9105 12.96587 7.833254 
1 1 1    7  -16    6 o   91.232   3.7032  109.335   8.8231  118.263   12.493  100.452   12.462   94.503   5.0809   86.964   5.5158 7.539238 7.499323 
1 1 1    7  -16    7 o  207.339   3.8440  565.012   20.814  546.387   28.325  586.874   30.687  203.281   5.3355  210.555   5.5809 -7.273651 7.720982 
1 1 1    7  -16    8 o   94.292   3.6397  116.794   8.9626  124.977   12.904  109.168   12.458   97.129   5.1052   90.714   5.2814 6.415031 7.345526 
1 1 1    7  -16    9 o   31.236   6.9630   13.522   5.5349   17.510   7.4741   8.6789   8.2365   35.381   8.2421   26.736   9.4511 8.644821 12.54013 
1 1 1    7  -16   10 o   53.821   4.6627   38.506   6.4889   32.168   9.1440   44.937   9.2097   48.455   7.4659   57.806   6.1974 -9.351028 9.702905 
1 1 1    7  -16   11 o   44.712   5.1348   26.797   5.8869   26.061   8.2887   27.545   8.3625   43.448   7.5807   44.745   7.4161 -1.297100 10.60497 
1 1 1    7  -16   12 o   48.493   4.7961   31.385   5.9942   35.473   8.8891   27.976   8.1174   51.052   6.8392   45.161   7.1185 5.891609 9.871569 
1 1 1    7  -16   13 o   87.131   3.6799   99.921   8.3734  113.476   12.567   89.098   11.229   92.340   5.2328   81.772   5.2867 10.56773 7.438494 
1 1 1    7  -16   14 o   31.088   6.6717   13.450   5.2545   10.168   7.3085   16.963   7.5599   27.470   8.9112   34.593   8.4426 -7.122498 12.27544 
1 1 1    7  -16   15 o  155.669   3.6813  319.538   14.966  337.379   22.168  304.595   20.286  159.104   5.3351  151.289   5.1346 7.814804 7.404509 
1 1 1    7  -16   16 o   25.229   7.1265   8.9149   4.9022   6.9929   7.0121   10.752   6.8562   24.032   8.6942   27.739   8.5857 -3.706812 12.21896 
1 1 1    7  -16   17 o   16.616   6.7715   1.7074   4.6295  -0.1873   6.7577   3.3831   6.3551   17.990   7.7946   20.139   8.0298 -2.148932 11.19081 
1 1 1    7  -16   18 o   53.366   4.1603   38.152   5.7522   40.809   8.5031   35.911   7.8107   54.448   6.0840   51.090   5.9665 3.358082 8.521349 
1 1 1    7  -16   19 o   63.106   3.8398   53.207   6.2980   52.291   9.0103   54.082   8.8066   61.756   5.6495   62.934   5.4109 -1.178619 7.822692 
1 1 1    7  -16   20 o   36.547   4.9336   18.374   4.5884   20.644   6.5191   16.146   6.4593   37.967   6.8257   33.147   7.6212 4.820538 10.23102 
1 1 1    7  -16   21 o   32.844   5.4839   15.181   4.5379   24.510   7.0381   8.5441   5.9365   41.241   6.7698   24.317   8.0384 16.92347 10.50937 
1 1 1    7  -16   22 o   13.110   5.6980  -0.1467   3.6340  -2.6317   4.8629   2.9962   5.4688   13.386   6.1378   18.301   7.3956 -4.915482 9.610778 
1 1 1    7  -16   23 o   66.232   3.5646   59.172   6.1430   61.355   8.4730   56.753   8.9190   66.507   4.9132   63.547   5.4264 2.959827 7.320225 
1 1 1    7  -16   24 o   23.444   6.1523   8.1858   3.8141   9.4363   5.0321   6.4973   5.8471   24.775   7.2897   21.516   7.9154 3.259285 10.76078 
1 1 1    7  -16   25 o   40.857   4.4218   23.341   4.6427   21.198   6.2895   25.908   6.8821   37.414   6.6822   41.532   6.5633 -4.117500 9.366392 
1 1 1    7  -16   26 o   28.057   5.4964   11.636   3.8832   12.267   5.5940   11.049   5.3948   27.520   7.5541   26.145   7.5066 1.374506 10.64963 
1 1 1    7  -15    0 o  154.639   3.5055  313.796   14.157  321.839   19.934  305.611   20.109  156.246   4.8853  152.203   5.0590 4.042496 7.032729 
1 1 1    7  -15    1 o   29.155   7.2068   11.768   5.4560   11.843   7.2647   11.670   8.2632   29.450   8.7824   29.597   9.4623 -0.1470661 12.90991 
1 1 1    7  -15    2 o  106.512   3.5219  148.858   9.7966  138.572   13.107  161.880   14.747  102.536   4.8946  110.781   5.0974 -8.244743 7.066855 
1 1 1    7  -15    3 o   53.006   4.4156   37.215   6.0567   30.202   7.9515   46.907   9.3481   47.257   6.6250   59.201   6.1355 -11.94416 9.029663 
1 1 1    7  -15    4 o   81.169   3.6980   86.484   7.8388   77.441   10.544   97.657   11.720   76.416   5.3167   85.869   5.2518 -9.452988 7.473171 
1 1 1    7  -15    5 f  175.598   3.5803  404.618   16.419  410.263   23.154  398.909   23.285  176.397   5.0263  173.905   5.1270 2.492096 7.179849 
1 1 1    7  -15    6 o  132.756   3.4466  231.189   11.949  247.917   17.366  216.149   16.467  137.168   4.8480  128.060   4.9240 9.107697 6.910019 
1 1 1    7  -15    7 o  123.663   3.4409  200.606   11.112  190.958   15.271  211.463   16.200  120.379   4.8577  126.667   4.8974 -6.288719 6.897995 
1 1 1    7  -15    8 o  122.525   3.3971  196.920   10.870  206.303   15.484  187.804   15.263  125.142   4.7380  119.364   4.8963 5.777908 6.813404 
1 1 1    7  -15    9 o   55.883   4.3438   41.328   6.2895   48.673   9.0438   34.449   8.7528   60.379   5.8071   50.465   6.8158 9.914604 8.954186 
1 1 1    7  -15   10 o   31.519   7.6268   13.799   6.2099   12.132   6.9506   20.393   13.824   29.676   8.5207   38.451   12.233 -8.775610 14.90818 
1 1 1    7  -15   11 o  104.489   3.4941  143.312   9.5345  142.555   13.534  144.057   13.434  103.932   4.9863  104.493   4.9230 -0.5602570 7.007085 
1 1 1    7  -15   12 o  112.455   3.4524  166.030   10.139  183.920   15.153  151.529   13.643  118.030   4.9161  107.143   4.8759 10.88684 6.924003 
1 1 1    7  -15   13 o   25.840   7.0835   9.2201   4.9226   11.061   6.8355   7.2368   7.0951   28.407   8.5298   24.636   8.7650 3.771210 12.23041 
1 1 1    7  -15   14 o   69.807   3.9055   64.338   7.0912   62.300   9.9522   66.439   10.107   68.284   5.6311   70.558   5.5291 -2.273903 7.891797 
1 1 1    7  -15   15 o   90.501   3.6514  107.779   8.6300  118.937   12.708   98.229   11.757   94.573   5.1650   85.889   5.2669 8.683487 7.376764 
1 1 1    7  -15   16 o   30.432   6.4106   12.856   4.9338   19.093   7.3700   7.7910   6.6416   36.850   7.8960   24.741   8.5037 12.10856 11.60431 
1 1 1    7  -15   17 o   42.468   4.7638   24.240   5.1923   27.753   7.4671   20.951   7.2248   44.950   6.5539   38.671   7.4238 6.278458 9.902856 
1 1 1    7  -15   18 o   45.024   4.4994   27.219   5.2196   29.051   7.4858   25.485   7.2817   45.907   6.4197   42.836   6.7313 3.071217 9.301776 
1 1 1    7  -15   19 o   25.078   6.6160   8.9142   4.3956   9.5300   5.9311   8.1639   6.5470   25.969   7.9768   24.690   8.4443 1.279312 11.61616 
1 1 1    7  -15   20 o  146.002   3.5692  282.850   13.609  276.669   19.033  289.315   19.466  143.224   5.0887  146.460   5.0893 -3.236145 7.196904 
1 1 1    7  -15   21 o   53.231   3.9499   38.041   5.4518   32.675   7.2567   44.993   8.2604   48.525   5.8439   57.159   5.6059 -8.633453 8.097972 
1 1 1    7  -15   22 o   28.234   5.7906   11.368   4.1263   8.7217   5.3333   15.313   6.5128   24.455   7.5728   31.972   7.8563 -7.517046 10.91193 
1 1 1    7  -15   23 o   45.218   4.1651   27.853   4.8631   28.379   6.7197   27.275   7.0470   44.754   5.8927   43.579   6.3810 1.174915 8.685720 
1 1 1    7  -15   24 o   64.767   5.3597   58.796   8.9839   0.0000   0.0000   58.796   8.9839  ?   ?    64.767   5.3597 0.000000 5.359695 
1 1 1    7  -15   25 o   16.822   6.1531   3.5842   3.5261   8.6889   4.8938  -1.9269   5.0848   23.853   7.2298   13.973   6.3569 9.880348 9.627053 
1 1 1    7  -15   26 o   51.146   3.8655   35.921   5.1250   33.284   6.9872   38.991   7.5400   47.888   5.6990   51.905   5.6539 -4.016727 8.027738 
1 1 1    7  -15   27 o   11.448   5.2223  -1.5424   3.4606   2.3229   4.8466  -5.5625   4.9428   16.505   6.8479   11.725   5.6210 4.780074 8.859468 
1 1 1    7  -14    0 o   60.619   4.1449   48.496   6.5223   42.649   8.7846   55.678   9.7367   56.476   6.0503   64.659   5.8289 -8.182884 8.401296 
1 1 1    7  -14    1 o  192.553   3.5924  486.298   18.064  468.293   24.555  507.541   26.670  188.566   4.9863  196.234   5.2042 -7.668182 7.207430 
1 1 1    7  -14    2 o  190.928   3.5851  478.087   17.876  481.781   25.058  474.259   25.508  191.264   5.0167  189.722   5.1483 1.541946 7.188340 
1 1 1    7  -14    3 o  109.666   3.3531  157.638   9.6032  157.926   13.499  157.343   13.664  109.562   4.7180  109.348   4.7850 0.2142410 6.719763 
1 1 1    7  -14    4 o   74.198   3.6103   72.206   6.9957   75.211   9.8101   69.096   9.9789   75.411   5.0098   72.204   5.3297 3.206909 7.314674 
1 1 1    7  -14    5 o  113.441   4.7191  169.320   13.981   0.0000   0.0000  169.320   13.981  ?   ?   113.441   4.7191 0.000000 4.719077 
1 1 1    7  -14    6 o   18.018   6.7609   3.2239   4.3061   1.0244   5.6862   6.1812   6.5934   17.785   7.4013   23.370   8.4344 -5.585354 11.22132 
1 1 1    7  -14    7 o   76.657   4.5915   77.562   9.1494   85.083   13.431   71.051   12.497   79.886   6.4943   72.923   6.6350 6.962753 9.284387 
1 1 1    7  -14   13 o   49.690   6.0340   33.183   7.6696   44.529   11.458   23.971   10.324   57.173   7.8835   41.259   9.7379 15.91446 12.52902 
1 1 1    7  -14   14 o  109.901   3.8688  158.773   11.104  149.662   13.786  175.599   18.735  106.474   4.9580  114.795   6.2732 -8.320946 7.995964 
1 1 1    7  -14   15 o   14.195   6.2405  -1.0881   4.4687  -6.8183   6.4339   4.2527   6.2115   14.229   6.7016   21.098   8.0729 -6.869520 10.49210 
1 1 1    7  -14   16 o  106.600   3.4283  149.310   9.5439  162.499   14.228  138.522   12.868  110.844   4.9151  102.367   4.8136 8.477257 6.879607 
1 1 1    7  -14   17 o  151.913   3.5333  303.628   14.018  324.748   20.673  285.653   19.071  156.490   5.0585  146.806   4.9745 9.684479 7.094610 
1 1 1    7  -14   18 f   67.154   3.8603   59.702   6.7415   51.877   9.5229   67.564   9.5451   61.988   5.9559   71.078   5.1778 -9.089687 7.891931 
1 1 1    7  -14   19 o   69.352   3.6454   63.708   6.5791   60.893   9.1631   66.704   9.4521   67.283   5.2566   70.470   5.1722 -3.186378 7.374527 
1 1 1    7  -14   20 o   74.262   3.5957   73.003   6.9734   72.484   10.081   73.479   9.6560   73.239   5.3069   73.865   5.0357 -0.6262283 7.315824 
1 1 1    7  -14   21 o   35.155   4.9369   16.917   4.4075   16.584   6.1094   17.280   6.3646   34.034   7.1032   34.699   7.2570 -0.6644936 10.15482 
1 1 1    7  -14   22 o   49.620   4.0693   33.128   5.2268   29.550   7.3825   36.723   7.4013   45.901   6.3268   51.617   5.5793 -5.716095 8.435441 
1 1 1    7  -14   23 o   50.397   4.0083   34.299   5.2319   42.098   7.7039   27.623   7.1277   55.147   5.4193   44.087   6.3760 11.06005 8.367873 
1 1 1    7  -14   24 o   57.607   3.8135   44.807   5.7047   45.476   8.0608   44.136   8.0744   57.064   5.4763   56.142   5.5812 0.9225693 7.819181 
1 1 1    7  -14   25 o   42.568   4.2000   24.850   4.6082   22.796   6.2434   27.308   6.8298   39.658   6.2341   43.496   6.1870 -3.838665 8.783048 
1 1 1    7  -14   26 o   56.837   3.7415   43.975   5.5225   42.618   7.4322   45.647   8.2519   54.891   5.2487   56.467   5.6726 -1.575397 7.728298 
1 1 1    7  -14   27 o   35.354   4.7101   17.708   4.2405   15.380   5.5429   20.992   6.5849   31.545   6.9187   36.861   7.0981 -5.315334 9.912190 
1 1 1    7  -14   28 o   23.526   6.0351   8.4088   3.7260   5.1259   5.2200   11.819   5.3203   19.421   7.4079   27.183   7.3279 -7.761835 10.41993 
1 1 1    7  -13    4 o   29.488   9.8027   11.143   8.8239   23.457   13.333   1.5466   11.770   41.043   11.806   25.097   10.560 15.94624 15.83988 
1 1 1    7  -13    5 o  153.528   3.3607  308.799   13.474  310.569   19.133  307.058   18.979  153.712   4.7664  152.843   4.7548 0.8690033 6.732511 
1 1 1    7  -13    6 o   12.948   5.7822  -1.6548   3.9884  -1.0932   5.5326  -2.2625   5.7549   16.009   6.9929   15.594   6.9562 0.4146357 9.863576 
1 1 1    7  -13    7 o  140.167   3.3057  257.386   12.100  261.768   17.363  253.247   16.873  141.115   4.7114  138.811   4.6545 2.304596 6.622781 
1 1 1    7  -13    8 o   47.031   4.2563   29.279   5.1710   35.186   7.5586   24.082   7.0898   51.337   5.7359   42.161   6.6603 9.176300 8.789759 
1 1 1    7  -13    9 o   65.034   3.6552   55.638   6.1828   53.518   8.7533   57.749   8.7344   63.511   5.3267   66.032   5.1047 -2.520802 7.377737 
1 1 1    7  -13   10 o  132.237   3.2926  229.155   11.371  224.182   15.928  234.323   16.238  130.557   4.6716  133.481   4.6581 -2.923126 6.597132 
1 1 1    7  -13   11 f   58.789   4.0706   45.598   6.2110   45.667   8.7105   45.528   8.8588   58.530   5.7738   58.417   5.8872 0.1137199 8.245956 
1 1 1    7  -13   12 o  117.661   3.3553  181.490   10.310  187.627   14.913  175.872   14.269  119.390   4.7829  115.600   4.7267 3.789780 6.724384 
1 1 1    7  -13   13 o  131.628   5.1484  228.436   17.698  216.517   24.934  240.538   25.124  127.241   7.5370  134.276   7.1907 -7.034630 10.41699 
1 1 1    7  -13   19 o   58.170   4.8963   45.222   7.3689   50.857   10.683   40.106   10.178   61.088   6.8122   53.952   7.4202 7.136627 10.07302 
1 1 1    7  -13   20 o   94.926   3.3656  118.830   8.3434  130.020   12.366  109.480   11.304   98.796   4.7930   90.537   4.7980 8.258949 6.781814 
1 1 1    7  -13   21 o   90.959   3.4120  109.364   8.1050  122.160   11.970   98.532   11.014   95.444   4.8179   85.633   4.9460 9.811302 6.904745 
1 1 1    7  -13   22 o   65.265   3.6050   56.682   6.1205   57.242   8.7270   56.141   8.5862   64.945   5.1888   64.330   5.1542 0.6150513 7.313635 
1 1 1    7  -13   23 o   83.546   3.4076   92.709   7.4348   94.432   10.622   91.054   10.410   83.444   4.8959   81.939   4.8869 1.505241 6.917494 
1 1 1    7  -13   24 o   55.401   3.8803   41.348   5.5787   44.460   7.9774   38.371   7.8043   56.630   5.4619   52.382   5.8025 4.247375 7.968773 
1 1 1    7  -13   25 o   31.838   4.9999   14.213   4.0202   13.470   5.3369   15.189   6.1128   30.109   6.9308   31.724   7.4971 -1.614929 10.20992 
1 1 1    7  -13   26 o   70.544   3.5773   67.151   6.5687   56.210   8.4786   83.577   10.389   63.422   5.1639   77.396   5.1696 -13.97343 7.306916 
1 1 1    7  -13   27 o   51.872   5.4089   38.398   7.2194   38.398   7.2194   0.0000   0.0000   51.872   5.4089  ?   ?  0.000000 5.408891 
1 1 1    7  -13   28 o   24.794   6.0069   9.2663   3.8485   9.5232   5.4564   9.0121   5.4289   24.426   7.6755   23.828   7.6752 0.5979996 10.85458 
1 1 1    7  -12    0 o  100.901   3.2464  133.287   8.5544  125.053   11.577  143.188   12.696   97.614   4.5415  104.439   4.6548 -6.825165 6.503226 
1 1 1    7  -12    1 o  161.981   3.3574  343.535   14.202  346.561   20.072  340.502   20.098  162.476   4.7305  161.040   4.7789 1.435410 6.724236 
1 1 1    7  -12    2 o  202.899   3.6002  539.220   19.077  541.698   26.782  536.668   27.179  203.062   5.0503  202.093   5.1499 0.9692841 7.212920 
1 1 1    7  -12    3 o   56.898   3.8432   42.613   5.6771   42.506   7.8765   42.728   8.1900   56.607   5.3933   56.721   5.6022 -0.1144257 7.776392 
1 1 1    7  -12    4 o  154.305   3.2845  311.719   13.236  313.436   18.753  310.015   18.683  154.528   4.6470  153.681   4.6551 0.8468475 6.577607 
1 1 1    7  -12    5 f   34.479   5.1304   15.960   4.4789   21.821   6.4892   10.628   6.1896   40.194   6.3964   27.981   8.0426 12.21266 10.27607 
1 1 1    7  -12    6 o  103.144   3.2571  139.295   8.7733  159.414   13.301  123.800   11.673  110.189   4.6222   97.106   4.6029 13.08305 6.523112 
1 1 1    7  -12    7 o   72.392   3.4400   68.645   6.5033   63.296   9.1170   74.186   9.2794   69.204   5.0801   75.000   4.7623 -5.796654 6.963293 
1 1 1    7  -12    8 f  113.486   3.1879  168.639   9.4480  171.745   13.540  165.692   13.190  114.365   4.5335  112.336   4.4959 2.028252 6.384850 
1 1 1    7  -12    9 o  131.855   3.2532  227.695   11.202  233.404   16.053  222.275   15.640  133.297   4.6116  130.082   4.6038 3.215317 6.516223 
1 1 1    7  -12   10 o   58.237   3.6902   44.640   5.5834   44.638   7.7972   44.642   7.9988   58.010   5.2022   57.988   5.3421 0.2199173E-01 7.456556 
1 1 1    7  -12   11 o   68.200   3.5075   61.127   6.2259   60.497   8.6260   61.812   8.9951   67.637   4.9171   68.344   5.0760 -0.7071686 7.067087 
1 1 1    7  -12   12 o   24.661   6.3036   8.3481   4.0751   8.0905   5.7007   8.6173   5.8275   24.809   7.8517   25.478   7.9203 -0.6687660 11.15259 
1 1 1    7  -12   13 o  140.053   3.3461  257.086   12.238  257.691   17.341  256.486   17.274  139.953   4.7447  139.627   4.7373 0.3260498 6.704809 
1 1 1    7  -12   14 o   62.072   3.6614   50.720   5.9089   46.928   8.4730   54.310   8.2447   59.384   5.5270   64.028   4.9696 -4.644211 7.432738 
1 1 1    7  -12   15 o   58.031   3.8376   44.401   5.7831   47.080   8.3324   41.912   8.0328   59.486   5.4233   56.071   5.5590 3.415535 7.766221 
1 1 1    7  -12   16 o   92.450   3.3699  112.112   8.1361  112.988   11.657  111.279   11.361   92.464   4.8444   91.780   4.7563 0.6841354 6.788993 
1 1 1    7  -12   17 o  203.428   3.7567  543.816   19.958  565.273   29.250  525.124   27.300  206.695   5.4188  199.302   5.2452 7.393158 7.541567 
1 1 1    7  -12   22 o   27.516   5.8564   10.614   4.0792   15.532   5.9423   6.2310   5.6097   33.026   7.1009   22.148   7.8029 10.87799 10.55023 
1 1 1    7  -12   23 o   20.694   6.2845   5.9478   3.6951   2.7720   5.0623   9.5695   5.4060   18.041   7.1750   25.810   7.5447 -7.769451 10.41168 
1 1 1    7  -12   24 o   37.304   4.6698   19.053   4.4496   16.107   6.2753   22.031   6.3104   33.149   7.4324   39.446   6.3406 -6.297073 9.769511 
1 1 1    7  -12   25 o   18.880   6.2247   4.8849   3.5607   4.5570   4.8194   5.2791   5.2838   19.325   7.1719   20.436   7.5235 -1.110928 10.39417 
1 1 1    7  -12   26 o   46.211   4.0394   29.085   4.8257   23.125   6.0810   39.223   7.9308   40.192   5.9753   52.582   5.8759 -12.38984 8.380414 
1 1 1    7  -12   27 o   71.850   5.1151   72.238   9.5353   0.0000   0.0000   72.238   9.5353  ?   ?    71.850   5.1151 0.000000 5.115146 
1 1 1    7  -12   28 o   52.509   5.5676   39.702   7.5182   0.0000   0.0000   39.702   7.5182  ?   ?    52.509   5.5676 0.000000 5.567563 
1 1 1    7  -12   29 o   22.840   6.1021   7.9110   3.7090   8.3708   5.3990   7.5001   5.1041   23.053   7.6680   22.040   7.4563 1.013241 10.69555 
1 1 1    7  -11    0 o   56.121   4.0184   41.457   5.8504   41.012   7.9708   41.978   8.6139   55.612   5.5630   56.207   5.9593 -0.5947990 8.152254 
1 1 1    7  -11    1 o   44.988   4.5913   26.801   5.3186   31.544   7.4162   21.778   7.6317   48.638   5.9636   39.990   7.5852 8.648094 9.648801 
1 1 1    7  -11    2 o  243.777   3.8756  778.055   24.673  782.783   34.940  773.352   34.848  244.191   5.4789  242.711   5.4978 1.479919 7.761702 
1 1 1    7  -11    3 o   86.997   3.2814   99.018   7.4551  106.043   10.683   92.349   10.409   89.834   4.5686   83.791   4.7764 6.042793 6.609600 
1 1 1    7  -11    4 o   80.018   3.3595   83.782   7.0203   89.481   10.032   78.312   9.8279   82.483   4.6763   77.117   4.9054 5.366379 6.777240 
1 1 1    7  -11    5 o   79.225   3.3406   82.135   6.9116   83.984   9.9015   80.378   9.6521   79.882   4.7681   78.144   4.7522 1.737465 6.731894 
1 1 1    7  -11    6 o   31.309   5.6311   13.270   4.4349   13.009   6.2973   13.528   6.2468   30.783   7.8185   31.381   7.6840 -0.5979290 10.96228 
1 1 1    7  -11    7 o  149.141   4.6376  291.810   18.063  291.810   18.063   0.0000   0.0000  149.141   4.6376  ?   ?  0.000000 4.637599 
1 1 1    7  -11    8 o   91.314   3.2747  109.152   7.8092  116.798   11.195  101.905   10.899   94.348   4.5435   87.981   4.7612 6.367683 6.581237 
1 1 1    7  -11    9 o  141.752   3.2173  263.057   11.910  263.753   16.847  262.361   16.839  141.756   4.5509  141.379   4.5607 0.3761292 6.442894 
1 1 1    7  -11   10 o   23.741   6.2361   7.7040   3.9163   10.213   5.4887   5.1017   5.5896   27.331   7.4746   21.464   7.7628 5.867868 10.77638 
1 1 1    7  -11   11 o   98.662   3.2285  127.469   8.3185  118.092   11.438  137.999   12.120   94.821   4.6189  102.514   4.5271 -7.692680 6.467578 
1 1 1    7  -11   12 o  105.998   4.5368  147.599   12.559   0.0000   0.0000  147.599   12.559  ?   ?   105.998   4.5368 0.000000 4.536827 
1 1 1    7  -11   13 o  119.268   3.2292  186.341   10.058  181.048   14.119  191.794   14.332  117.367   4.6064  120.811   4.5425 -3.443970 6.469427 
1 1 1    7  -11   14 o   75.686   3.3865   75.077   6.6936   76.789   9.7159   73.530   9.2349   76.236   4.9061   74.619   4.7639 1.616722 6.838477 
1 1 1    7  -11   15 o  138.367   3.2758  250.904   11.837  252.519   16.936  249.362   16.551  138.550   4.6807  137.698   4.6026 0.8520813 6.564524 
1 1 1    7  -11   16 o  112.532   3.2357  165.977   9.5091  171.079   13.708  161.244   13.202  114.031   4.6032  110.711   4.5661 3.319626 6.483768 
1 1 1    7  -11   17 f   63.578   3.5845   53.215   5.9273   49.957   8.2668   56.662   8.5030   61.311   5.2125   65.362   5.0197 -4.051350 7.236547 
1 1 1    7  -11   18 o   76.575   4.9296   77.712   9.8057   0.0000   0.0000   77.712   9.8057  ?   ?    76.575   4.9296 0.000000 4.929611 
1 1 1    7  -11   19 o  115.419   3.3282  174.919   10.032  180.246   14.350  169.826   14.030  116.840   4.7028  113.403   4.7373 3.436890 6.675209 
1 1 1    7  -11   23 o   59.822   4.1417   47.864   6.4306   45.673   8.0911   51.619   10.596   57.950   5.4089   60.976   6.7682 -3.026112 8.664013 
1 1 1    7  -11   24 o   28.704   5.3733   11.507   3.8799   10.848   5.2622   12.291   5.7433   27.357   7.2492   29.037   7.5155 -1.680607 10.44192 
1 1 1    7  -11   25 f   35.781   4.5449   17.549   4.1511   16.157   5.6238   19.214   6.1528   33.444   6.6730   36.535   6.6954 -3.090927 9.452909 
1 1 1    7  -11   26 o   10.071   4.7053  -2.6765   3.0635  -2.2211   3.8537  -3.4583   5.0497   11.941   5.4710   13.230   6.1333 -1.289049 8.218879 
1 1 1    7  -11   27 o   39.384   4.5461   21.470   4.5899   19.952   6.1140   23.431   6.9479   36.853   6.5949   39.776   6.9411 -2.923626 9.574524 
1 1 1    7  -11   28 o   40.341   4.2816   22.554   4.4418   23.145   6.1791   21.922   6.3895   39.717   6.1566   38.314   6.6255 1.403046 9.044381 
1 1 1    7  -11   29 o   22.225   6.1991   7.4695   3.7339   6.9584   5.2715   7.9840   5.2895   21.527   7.5658   22.694   7.5910 -1.167742 10.71749 
1 1 1    7  -10    0 o  101.120   3.1734  133.697   8.3802  141.445   12.024  126.378   11.686  103.942   4.4296   98.243   4.5549 5.699455 6.353586 
1 1 1    7  -10    1 o  164.669   4.7010  355.095   20.216   0.0000   0.0000  355.095   20.216  ?   ?   164.669   4.7010 0.000000 4.701005 
1 1 1    7  -10    2 o  302.185   4.3819  1195.36   34.580  1226.39   50.106  1167.15   47.784  305.680   6.2767  298.238   6.1352 7.441345 8.777071 
1 1 1    7  -10    3 o  198.229   3.4895  513.927   18.064  505.557   25.210  522.759   25.897  196.452   4.9139  199.759   4.9642 -3.307617 6.984995 
1 1 1    7  -10    4 o  124.911   3.1629  204.017   10.318  200.673   14.397  207.549   14.794  123.799   4.4531  125.899   4.4995 -2.099541 6.330505 
1 1 1    7  -10    5 o  130.459   3.1651  222.561   10.783  223.181   15.331  221.953   15.171  130.544   4.4969  130.187   4.4621 0.3566284 6.335047 
1 1 1    7  -10    6 o   43.255   4.3215   24.745   4.8162   19.659   6.7795   29.927   6.8434   38.053   7.0827   47.426   5.6356 -9.373814 9.051233 
1 1 1    7  -10    7 o   68.886   3.3137   62.078   5.9612   64.160   8.4662   60.031   8.3951   69.812   4.6706   67.504   4.7933 2.308800 6.692580 
1 1 1    7  -10    8 o   62.541   3.4843   51.349   5.6682   47.429   7.9158   55.475   8.1201   59.906   5.1086   64.860   4.8285 -4.953976 7.029408 
1 1 1    7  -10    9 f  106.447   3.0845  148.251   8.5745  144.846   12.056  151.738   12.198  105.110   4.3920  107.586   4.3414 -2.476563 6.175553 
1 1 1    7  -10   10 f   95.919   3.1555  120.414   7.9043  133.194   11.646  109.497   10.763  100.769   4.4253   91.359   4.5112 9.410706 6.319364 
1 1 1    7  -10   11 o   75.094   3.2748   73.831   6.4222   75.742   9.1134   71.946   9.0515   75.820   4.6247   73.876   4.7163 1.944435 6.605387 
1 1 1    7  -10   12 o  139.397   4.5836  255.137   16.686  255.137   16.686   0.0000   0.0000  139.397   4.5836  ?   ?  0.000000 4.583625 
1 1 1    7  -10   13 o   92.444   3.1880  111.910   7.6965  105.964   10.757  118.145   11.016   89.699   4.6077   94.856   4.4472 -5.156990 6.403748 
1 1 1    7  -10   14 f  123.525   3.1789  199.844   10.255  184.624   14.060  217.144   14.990  118.542   4.5417  128.572   4.4643 -10.03014 6.368435 
1 1 1    7  -10   15 o  143.463   3.2733  269.660   12.264  294.431   18.335  249.608   16.497  149.641   4.6918  137.802   4.5841 11.83868 6.559484 
1 1 1    7  -10   16 o   12.729   5.5090  -0.4331   3.3680  -3.5888   4.6176   3.1541   4.9231   12.847   5.9237   18.697   7.1793 -5.850703 9.307685 
1 1 1    7  -10   17 o   33.362   4.7945   14.945   4.0572   8.5078   5.2193   24.774   6.4496   25.088   7.4355   42.904   5.9134 -17.81588 9.500282 
1 1 1    7  -10   18 o   73.555   3.4423   70.982   6.6124   64.763   9.1891   77.662   9.5225   69.888   5.0692   76.625   4.7826 -6.736809 6.969179 
1 1 1    7  -10   19 o   19.937   6.3227   5.2066   3.6952   6.5921   5.2155   3.8101   5.2361   22.701   7.5359   19.666   7.4388 3.035585 10.58895 
1 1 1    7  -10   20 o  121.917   3.3154  195.214   10.556  207.134   15.528  184.973   14.393  125.205   4.7490  118.344   4.6571 6.860504 6.651393 
1 1 1    7  -10   24 o   28.833   5.2316   11.536   3.7943   11.920   5.3747   11.154   5.3572   28.769   7.1773   27.817   7.2873 0.9521446 10.22828 
1 1 1    7  -10   25 o   67.322   3.4401   60.401   6.0278   64.427   8.5508   56.424   8.4987   68.897   4.7820   64.286   5.1042 4.610893 6.994350 
1 1 1    7  -10   26 o   27.989   5.2848   11.062   3.7213   12.405   5.1124   9.5488   5.4269   29.059   6.8488   25.395   7.5947 3.664465 10.22671 
1 1 1    7  -10   27 o   16.697   5.8570   3.6084   3.1584   2.1573   3.9122   6.3246   5.3523   15.717   6.2888   21.429   7.6140 -5.711594 9.875355 
1 1 1    7  -10   28 o   13.335   5.6765   0.5354   3.4667   8.4620   4.7562  -8.4486   5.0635   23.621   7.1202   10.940   5.3474 12.68093 8.904664 
1 1 1    7  -10   29 o   29.469   5.7223   12.777   4.2451   13.793   6.0998   11.824   5.9115   29.338   7.8195   27.132   7.8778 2.206409 11.09970 
1 1 1    7   -9    0 f   63.619   3.5781   53.081   5.9206   52.415   8.2399   53.792   8.5127   63.081   5.0440   63.898   5.1449 -0.8177834 7.205031 
1 1 1    7   -9    1 o  239.643   3.7937  750.891   23.742  781.946   34.619  723.313   32.624  244.376   5.4245  235.049   5.3147 9.327759 7.594172 
1 1 1    7   -9    2 o  387.642   5.2299  1967.15   52.944  1996.20   76.089  1939.89   73.716  389.974   7.4712  384.470   7.3419 5.504852 10.47487 
1 1 1    7   -9    3 o  132.871   4.4160  230.962   15.323  230.962   15.323   0.0000   0.0000  132.871   4.4160  ?   ?  0.000000 4.415964 
1 1 1    7   -9    4 o   50.360   3.8409   33.357   5.0132   43.935   7.6731   25.479   6.6220   57.701   5.1460   43.696   5.9584 14.00539 7.873008 
1 1 1    7   -9    5 o  146.606   3.1547  280.956   12.078  294.526   17.608  268.897   16.599  150.021   4.4942  143.349   4.4340 6.671524 6.313383 
1 1 1    7   -9    6 o  263.740   4.0144  910.023   27.650  908.140   39.056  911.914   39.149  263.213   5.6818  263.759   5.6835 -0.5460205 8.036476 
1 1 1    7   -9    7 o  110.023   3.1021  158.266   8.9133  160.409   12.661  156.161   12.551  110.695   4.3796  109.218   4.4002 1.476875 6.208277 
1 1 1    7   -9    8 o  256.742   3.9725  862.750   26.635  845.403   37.013  881.383   38.359  253.855   5.5831  259.183   5.6672 -5.327393 7.955360 
1 1 1    7   -9    9 o  204.468   3.5309  547.056   18.854  536.001   26.276  558.788   27.069  202.181   4.9765  206.426   5.0212 -4.245163 7.069468 
1 1 1    7   -9   10 o  144.210   3.1594  272.082   11.899  272.173   16.795  271.990   16.860  144.095   4.4630  144.044   4.4820 0.5079651E-01 6.325056 
1 1 1    7   -9   11 o  102.956   4.4039  138.999   11.841  138.999   11.841   0.0000   0.0000  102.956   4.4039  ?   ?  0.000000 4.403852 
1 1 1    7   -9   12 o  116.452   3.1008  177.487   9.4301  174.897   13.285  180.117   13.388  115.463   4.4058  117.177   4.3750 -1.714142 6.208980 
1 1 1    7   -9   13 o   89.518   4.4596  105.173   10.426   0.0000   0.0000  105.173   10.426  ?   ?    89.518   4.4596 0.000000 4.459576 
1 1 1    7   -9   14 o  305.461   4.4967  1225.23   35.871  1235.95   51.176  1214.88   50.295  305.913   6.4058  303.324   6.3492 2.588715 9.019283 
1 1 1    7   -9   15 o   76.352   3.2238   76.355   6.4281   79.146   9.1438   73.629   9.0385   77.487   4.5384   74.710   4.6557 2.777443 6.501764 
1 1 1    7   -9   16 o  104.185   3.1263  142.170   8.5061  145.024   12.182  139.455   11.883  105.062   4.4399  103.028   4.4164 2.033806 6.262343 
1 1 1    7   -9   17 o   91.907   3.1881  110.669   7.6520  101.464   10.583  120.755   11.077   87.717   4.6361   95.854   4.4252 -8.136978 6.409077 
1 1 1    7   -9   18 o   69.443   4.7364   63.770   8.5383   0.0000   0.0000   63.770   8.5383  ?   ?    69.443   4.7364 0.000000 4.736379 
1 1 1    7   -9   19 o  128.387   3.2885  216.202   11.026  207.764   15.521  224.799   15.666  125.554   4.7335  130.635   4.5921 -5.081459 6.594921 
1 1 1    7   -9   20 o   39.128   4.6031   20.460   4.6138   22.264   6.8646   18.974   6.2311   40.351   6.7529   37.204   6.6577 3.147297 9.482969 
1 1 1    7   -9   21 o   48.807   4.0986   31.615   5.1757   39.109   7.6362   25.247   7.0394   54.004   5.4909   43.023   6.4652 10.98113 8.482257 
1 1 1    7   -9   24 o  105.535   3.2710  147.199   9.0150  143.771   12.714  150.666   12.785  103.640   4.6973  106.143   4.6123 -2.502769 6.583157 
1 1 1    7   -9   25 o  110.640   3.2793  162.218   9.4753  152.291   13.174  172.856   13.638  106.353   4.7433  113.405   4.6049 -7.051796 6.610919 
1 1 1    7   -9   26 o   20.988   6.1600   6.2682   3.5973   13.487   5.3685   0.3857   4.8461   30.384   6.9205   15.532   6.6640 14.85211 9.607393 
1 1 1    7   -9   27 o   12.143   5.2631  -0.1246   3.0831   0.9426   4.0081  -1.6713   4.8251   14.684   6.1698   13.924   6.2774 0.7604561 8.801828 
1 1 1    7   -9   28 o   52.907   3.8009   38.000   5.2166   36.017   7.1023   40.323   7.6872   50.491   5.4739   53.358   5.6001 -2.866581 7.831035 
1 1 1    7   -9   29 o   40.441   4.3763   22.753   4.5482   22.924   6.5738   22.595   6.2993   39.104   6.6769   39.012   6.4054 0.9262085E-01 9.252549 
1 1 1    7   -9   30 o   54.678   5.6465   43.264   7.9467   0.0000   0.0000   43.264   7.9467  ?   ?    54.678   5.6465 0.000000 5.646508 
1 1 1    7   -8    0 o  262.036   5.5883  898.653   38.242   0.0000   0.0000  898.653   38.242  ?   ?   262.036   5.5883 0.000000 5.588315 
1 1 1    7   -8    1 o   36.693   4.7435   17.902   4.4390   14.849   6.1246   21.280   6.4428   33.017   7.2974   39.811   6.4149 -6.794727 9.716107 
1 1 1    7   -8    2 o  111.463   3.0474  162.339   8.8707  159.422   12.490  165.308   12.600  110.419   4.3315  112.440   4.2911 -2.021278 6.097191 
1 1 1    7   -8    3 o  254.415   3.8986  846.151   25.903  858.675   37.057  834.185   36.221  256.142   5.5398  252.468   5.4937 3.674225 7.801899 
1 1 1    7   -8    4 o  111.235   3.0274  161.681   8.7943  154.645   12.238  169.194   12.646  108.748   4.3091  113.751   4.2570 -5.002403 6.057317 
1 1 1    7   -8    6 o  290.915   4.2533  1106.90   32.314  1074.80   44.357  1143.20   47.169  286.445   5.9296  295.389   6.1146 -8.943909 8.517562 
1 1 1    7   -8    7 o  201.348   4.9374  530.697   25.962   0.0000   0.0000  530.697   25.962  ?   ?   201.348   4.9374 0.000000 4.937447 
1 1 1    7   -8    8 o  100.363   3.0782  131.674   8.0680  131.174   11.461  132.166   11.359  100.115   4.3837  100.495   4.3281 -0.3805466 6.160341 
1 1 1    7   -8    9 o  131.605   3.0847  226.451   10.602  222.895   14.988  230.013   14.999  130.479   4.3985  132.551   4.3329 -2.072327 6.174211 
1 1 1    7   -8   10 o   89.654   3.0667  105.114   7.1803  103.427   10.052  106.871   10.260   88.866   4.3315   90.332   4.3491 -1.466118 6.138164 
1 1 1    7   -8   11 o  253.735   3.9306  843.114   26.046  838.594   36.609  847.747   37.063  252.691   5.5476  254.056   5.5862 -1.365128 7.872885 
1 1 1    7   -8   12 o  137.270   3.1422  246.569   11.264  263.676   16.545  231.790   15.378  141.798   4.4679  132.953   4.4292 8.844711 6.291260 
1 1 1    7   -8   13 o  142.384   4.5641  266.039   16.971  266.039   16.971   0.0000   0.0000  142.384   4.5641  ?   ?  0.000000 4.564131 
1 1 1    7   -8   14 o  204.844   3.5953  549.728   19.233  537.916   26.868  562.141   27.544  202.298   5.0857  206.799   5.1001 -4.501099 7.202504 
1 1 1    7   -8   15 o  121.575   3.1489  193.535   9.9975  202.269   14.514  185.648   13.791  124.112   4.4779  118.909   4.4411 5.203163 6.306748 
1 1 1    7   -8   16 o   81.511   3.1549   87.015   6.7158   84.741   9.5982   89.197   9.4001   80.175   4.6034   82.298   4.3896 -2.122437 6.360821 
1 1 1    7   -8   17 o   47.285   3.7938   29.514   4.6454   32.130   6.7847   27.206   6.3737   49.096   5.3797   45.101   5.5270 3.994228 7.712933 
1 1 1    7   -8   18 o   63.031   3.4349   52.237   5.6328   49.826   8.0570   54.543   7.8781   61.300   5.0786   64.217   4.7309 -2.916328 6.940773 
1 1 1    7   -8   19 o  180.372   3.4785  426.791   16.385  441.779   23.864  413.423   22.537  183.064   4.9916  177.132   4.8720 5.932846 6.975159 
1 1 1    7   -8   20 o   73.787   3.3270   71.438   6.4110   77.376   9.4112   66.297   8.7572   76.460   4.7365   70.747   4.7677 5.713776 6.720487 
1 1 1    7   -8   21 o   57.547   3.6458   43.711   5.4508   45.634   7.8854   41.951   7.5431   58.483   5.2178   56.056   5.2125 2.426880 7.375329 
1 1 1    7   -8   24 o   30.452   5.0965   12.748   3.9098   10.604   5.5018   14.935   5.5571   27.248   7.4967   32.499   6.7675 -5.251326 10.09943 
1 1 1    7   -8   25 o  106.343   3.2882  149.719   9.1319  132.390   12.317  170.875   13.609   99.261   4.7513  112.858   4.6173 -13.59665 6.625309 
1 1 1    7   -8   26 o   50.494   3.6897   34.192   4.8318   36.998   6.8161   31.358   6.8504   51.937   5.0908   47.524   5.6290 4.412365 7.589568 
1 1 1    7   -8   27 o   75.574   3.3900   76.247   6.6907   75.383   9.4716   77.109   9.4527   74.113   4.9217   75.010   4.8514 -0.8978195 6.910807 
1 1 1    7   -8   28 o   27.451   5.4278   10.805   3.7533   10.537   5.3228   11.070   5.2932   26.337   7.4210   27.013   7.3206 -0.6765690 10.42417 
1 1 1    7   -8   29 o   82.659   4.9129   95.429   10.558   0.0000   0.0000   95.429   10.558  ?   ?    82.659   4.9129 0.000000 4.912873 
1 1 1    7   -8   30 o   12.144   5.3671  -0.4662   3.3472   4.1460   5.0095  -4.1860   4.4988   18.487   7.2024   11.729   5.5485 6.758330 9.091783 
1 1 1    7   -7    0 o  509.546   6.5396  3399.29   87.021  3347.56  120.830  3455.03  125.433  505.007   9.1618  512.990   9.3628 -7.983154 13.09968 
1 1 1    7   -7    1 o  231.845   3.6468  702.455   22.081  664.572   29.686  749.370   33.036  225.422   5.0426  239.354   5.2850 -13.93164 7.304746 
1 1 1    7   -7    2 f  432.847   5.6984  2451.36   64.414  2496.44   92.846  2409.53   89.440  436.350   8.1477  428.722   7.9884 7.628021 11.41050 
1 1 1    7   -7    3 o  164.805   3.1712  354.879   13.649  347.548   19.082  362.559   19.531  163.042   4.4815  166.525   4.4910 -3.483231 6.344525 
1 1 1    7   -7    4 o  237.489   3.7199  737.131   23.071  743.759   32.890  730.711   32.371  238.445   5.2818  236.347   5.2447 2.097916 7.443349 
1 1 1    7   -7    5 o  181.084   3.2684  428.495   15.457  435.203   22.114  422.088   21.612  182.428   4.6418  179.660   4.6063 2.767761 6.539418 
1 1 1    7   -7    6 o  115.757   4.2774  175.207   12.931  175.207   12.931   0.0000   0.0000  115.757   4.2774  ?   ?  0.000000 4.277370 
1 1 1    7   -7    7 o   66.214   3.2443   57.298   5.6100   59.500   8.0168   55.185   7.8533   67.290   4.5894   64.785   4.6732 2.505417 6.549884 
1 1 1    7   -7    8 o  115.599   3.0204  174.642   9.1184  173.409   12.867  175.887   12.924  115.140   4.2790  115.961   4.2678 -0.8202820 6.043487 
1 1 1    7   -7    9 o  134.132   3.0767  235.175   10.777  244.948   15.528  226.092   14.970  136.818   4.3459  131.446   4.3610 5.372360 6.156757 
1 1 1    7   -7   10 o  212.203   3.5755  588.998   19.814  614.424   29.044  566.862   27.100  216.538   5.1360  208.009   4.9888 8.528931 7.160076 
1 1 1    7   -7   11 o  293.355   4.2981  1127.02   32.928  1179.56   48.703  1082.79   44.689  299.632   6.2241  287.151   5.9593 12.48090 8.616971 
1 1 1    7   -7   12 o  220.428   3.6503  636.059   21.013  621.015   29.219  652.172   30.241  217.534   5.1434  222.913   5.1947 -5.379135 7.310178 
1 1 1    7   -7   13 o  153.936   3.2079  310.115   12.896  300.824   18.005  319.903   18.480  151.439   4.5525  156.171   4.5311 -4.731659 6.423074 
1 1 1    7   -7   14 o   42.505   5.4906   24.148   5.9523   0.0000   0.0000   24.148   5.9523  ?   ?    42.505   5.4906 0.000000 5.490623 
1 1 1    7   -7   15 o   19.959   6.0702   5.2742   3.4456   2.2452   4.7458   8.6506   5.0106   17.594   6.9629   25.264   7.2286 -7.670742 10.03666 
1 1 1    7   -7   16 o  203.363   3.5831  541.985   19.029  531.928   26.625  552.487   27.207  201.101   5.0696  204.947   5.0834 -3.845459 7.179247 
1 1 1    7   -7   17 o   47.930   3.6650   30.294   4.5528   30.695   6.3763   29.877   6.5026   48.020   5.1659   47.334   5.3546 0.6854210 7.440295 
1 1 1    7   -7   18 o   99.747   3.1193  130.324   8.1256  121.679   11.135  140.173   11.884   96.228   4.4309  103.286   4.4059 -7.058167 6.248581 
1 1 1    7   -7   19 o   83.032   3.2437   90.364   7.0336   98.046   10.259   83.551   9.6617   86.211   4.5731   79.546   4.6714 6.665039 6.537225 
1 1 1    7   -7   20 o   64.896   3.4249   55.413   5.7839   55.919   8.2371   54.921   8.1235   64.938   4.8931   64.357   4.8694 0.5804214 6.903192 
1 1 1    7   -7   21 o   49.758   3.7162   32.722   4.7941   34.842   6.8339   30.666   6.7272   51.071   5.1963   47.816   5.4866 3.254505 7.556753 
1 1 1    7   -7   24 o  107.005   3.2242  151.055   9.0100  153.401   12.759  148.720   12.726  107.290   4.5536  105.611   4.6139 1.678299 6.482557 
1 1 1    7   -7   25 o  115.393   3.2300  176.072   9.7336  170.246   13.403  182.572   14.159  112.776   4.5508  116.728   4.6447 -3.951546 6.502579 
1 1 1    7   -7   26 o   93.677   3.2597  116.455   7.9746  119.744   11.163  113.027   11.396   94.287   4.5337   91.327   4.7949 2.959335 6.598867 
1 1 1    7   -7   27 o   75.150   3.3516   75.287   6.5778   80.056   9.4364   70.780   9.1741   76.585   4.7414   71.878   4.9169 4.706573 6.830568 
1 1 1    7   -7   28 o   26.626   5.6374   10.215   3.7978   4.5048   4.9695   18.232   5.8886   19.241   7.2545   35.271   6.6365 -16.02978 9.832086 
1 1 1    7   -7   29 f   38.580   4.3892   20.652   4.3434   17.770   5.9117   24.034   6.4028   34.380   6.8251   40.513   6.2530 -6.133343 9.256491 
1 1 1    7   -7   30 o   30.891   5.2262   13.760   4.0657   16.693   6.0330   11.319   5.5030   32.789   7.2392   26.734   7.5501 6.054653 10.45990 
1 1 1    7   -6    0 o  160.454   3.0797  336.354   12.905  322.797   17.760  351.518   18.783  157.147   4.3276  163.987   4.3860 -6.839767 6.161551 
1 1 1    7   -6    1 o  442.336   5.7838  2559.62   66.813  2535.00   93.405  2585.42   95.609  439.805   8.1324  444.135   8.2430 -4.329926 11.57943 
1 1 1    7   -6    2 o  185.264   3.2607  448.442   15.776  440.212   21.945  457.242   22.695  183.504   4.5793  187.016   4.6467 -3.512543 6.523996 
1 1 1    7   -6    3 o  247.447   3.7870  800.172   24.472  788.431   34.168  812.539   35.068  245.528   5.3288  249.249   5.3874 -3.721176 7.577584 
1 1 1    7   -6    4 o   48.981   3.5294   31.512   4.4843   34.760   6.3899   28.360   6.2948   51.335   4.8229   46.264   5.3060 5.071045 7.170375 
1 1 1    7   -6    5 o  173.980   3.2143  395.487   14.604  397.937   20.757  393.086   20.551  174.463   4.5558  173.397   4.5384 1.065918 6.430576 
1 1 1    7   -6    6 o  128.618   3.0105  216.135   10.112  207.446   14.053  225.462   14.561  125.970   4.2719  131.327   4.2456 -5.356949 6.022779 
1 1 1    7   -6    7 o   87.597   2.9929  100.258   6.8467  103.937   9.8569   96.828   9.5175   89.162   4.2332   86.059   4.2348 3.103096 5.987773 
1 1 1    7   -6    8 o  206.052   3.4812  554.925   18.732  562.140   26.877  548.108   26.123  207.285   4.9650  204.688   4.8869 2.597290 6.966514 
1 1 1    7   -6    9 o  201.480   3.4742  530.661   18.280  517.352   25.374  545.023   26.358  198.828   4.8867  204.070   4.9458 -5.242416 6.952763 
1 1 1    7   -6   10 o  103.851   2.9908  140.970   8.1114  144.398   11.694  137.791   11.261  105.051   4.2625  102.622   4.2018 2.428497 5.985300 
1 1 1    7   -6   11 o  201.200   3.4651  529.476   18.207  542.489   26.359  517.603   25.179  203.480   4.9604  198.773   4.8505 4.706985 6.937734 
1 1 1    7   -6   12 o  180.604   3.3406  426.713   15.756  420.044   22.069  433.646   22.502  179.020   4.7205  181.893   4.7371 -2.873016 6.687503 
1 1 1    7   -6   13 o  174.269   3.3074  397.425   15.052  426.325   22.430  373.749   20.302  180.281   4.7642  168.824   4.6048 11.45703 6.625830 
1 1 1    7   -6   14 o  118.250   4.3252  183.370   13.357  183.370   13.357   0.0000   0.0000  118.250   4.3252  ?   ?  0.000000 4.325205 
1 1 1    7   -6   15 o  154.355   3.2176  311.904   12.970  323.920   18.847  301.091   17.877  157.092   4.5939  151.468   4.5195 5.624039 6.444379 
1 1 1    7   -6   16 o   27.425   5.1108   10.205   3.5257   7.5831   4.8140   13.240   5.1782   23.818   7.1597   31.084   6.5837 -7.266685 9.726577 
1 1 1    7   -6   17 o   85.456   3.1686   95.638   7.0713  106.533   10.556   86.768   9.5242   90.060   4.4882   81.152   4.5119 8.908295 6.364010 
1 1 1    7   -6   18 o   67.274   3.2849   59.296   5.7711   58.562   8.1175   60.046   8.2064   66.577   4.6990   67.421   4.6900 -0.8440552 6.639036 
1 1 1    7   -6   19 o   78.620   3.1677   80.987   6.5040   78.228   9.2187   83.722   9.1774   76.988   4.6062   79.687   4.4275 -2.698402 6.389038 
1 1 1    7   -6   20 o  139.497   3.2356  255.145   11.787  266.731   17.279  245.060   16.121  142.317   4.6490  136.444   4.5243 5.873260 6.487068 
1 1 1    7   -6   21 o  169.609   3.4391  377.646   15.233  397.045   22.316  360.721   20.844  173.425   4.9274  165.338   4.8275 8.087082 6.898113 
1 1 1    7   -6   24 o   76.179   3.3303   76.571   6.6255   75.931   9.3960   77.205   9.3440   75.296   4.8034   75.955   4.7342 -0.6585693 6.744260 
1 1 1    7   -6   25 o   42.662   3.9583   24.391   4.3599   30.864   6.4784   19.033   5.8944   47.584   5.3035   36.876   6.3499 10.70846 8.273340 
1 1 1    7   -6   26 o   27.102   5.0799   10.240   3.4633   11.212   4.7649   9.1524   5.0425   27.903   6.6358   25.170   7.2664 2.732609 9.840467 
1 1 1    7   -6   27 o   28.337   5.1282   11.272   3.6553   8.8745   4.9216   14.222   5.4589   24.607   7.2004   31.176   6.8884 -6.569166 9.964726 
1 1 1    7   -6   28 o   16.331   5.9054   3.2896   3.2345   4.5394   4.4259   1.8569   4.7387   18.898   6.8965   16.469   6.7969 2.429520 9.682959 
1 1 1    7   -6   29 o   29.802   5.2684   12.721   3.9504   13.157   5.2939   12.174   5.9340   29.422   6.9928   27.877   7.8287 1.545168 10.49702 
1 1 1    7   -6   30 o   34.038   5.0954   16.564   4.3901   22.107   6.6386   12.256   5.8524   38.146   6.9188   27.714   7.7718 10.43131 10.40530 
1 1 1    7   -5    0 o  358.528   4.8696  1680.51   45.594  1651.19   63.240  1712.25   65.795  355.178   6.8179  361.667   6.9661 -6.488831 9.747325 
1 1 1    7   -5    1 o  348.497   4.7631  1587.69   43.350  1636.42   63.389  1544.88   59.415  353.583   6.8648  343.580   6.6218 10.00323 9.538028 
1 1 1    7   -5    2 o  317.856   4.4597  1320.59   37.019  1267.84   50.213  1383.41   54.792  311.297   6.1765  325.146   6.4528 -13.84900 8.932415 
1 1 1    7   -5    3 o  292.551   4.2285  1118.59   32.306  1140.69   46.472  1097.94   44.942  295.284   6.0264  289.706   5.9403 5.578400 8.461889 
1 1 1    7   -5    4 o  343.133   4.7288  1539.25   42.375  1557.11   60.696  1522.26   59.186  344.906   6.7385  341.037   6.6454 3.869385 9.464113 
1 1 1    7   -5    5 o  245.451   3.7811  787.296   24.237  807.406   35.116  769.002   33.494  248.463   5.4119  242.491   5.2890 5.972198 7.567188 
1 1 1    7   -5    6 o   86.745   4.1295   98.353   9.3549   0.0000   0.0000   98.353   9.3549  ?   ?    86.745   4.1295 0.000000 4.129521 
1 1 1    7   -5    7 o   80.254   3.0139   84.149   6.3167   86.620   9.1176   81.869   8.7594   81.286   4.3105   79.022   4.2603 2.263412 6.060554 
1 1 1    7   -5    8 o  150.669   3.0813  296.620   12.124  319.964   18.011  277.278   16.395  156.431   4.4089  145.628   4.3110 10.80373 6.166293 
1 1 1    7   -5    9 o  155.949   3.1157  317.812   12.689  338.016   18.694  300.550   17.279  160.765   4.4527  151.598   4.3645 9.166519 6.235036 
1 1 1    7   -5   10 o  141.449   3.0625  261.496   11.313  259.664   16.153  263.261   15.849  140.883   4.3902  141.862   4.2781 -0.9792328 6.129973 
1 1 1    7   -5   11 o  178.419   3.2858  416.223   15.310  429.870   22.208  403.862   21.135  181.196   4.6931  175.638   4.6078 5.558182 6.577047 
1 1 1    7   -5   12 o   63.284   3.1976   52.507   5.2674   61.462   7.8547   45.189   7.1007   68.365   4.4232   58.546   4.6834 9.819298 6.441927 
1 1 1    7   -5   13 o  169.525   3.2584  375.998   14.426  392.637   21.094  361.379   19.772  173.057   4.6673  166.041   4.5597 7.016281 6.524959 
1 1 1    7   -5   14 o  100.983   3.0311  133.421   7.9935  124.577   11.101  142.943   11.519   97.475   4.3611  104.426   4.2239 -6.951843 6.071276 
1 1 1    7   -5   15 o   77.104   4.4045   78.238   8.8320   0.0000   0.0000   78.238   8.8320  ?   ?    77.104   4.4045 0.000000 4.404478 
1 1 1    7   -5   16 o  112.160   3.0771  164.673   9.0131  162.510   12.680  166.881   12.814  111.281   4.3632  112.769   4.3510 -1.488258 6.161911 
1 1 1    7   -5   17 o   69.317   3.2091   62.925   5.8093   66.897   8.4039   59.289   8.0394   71.225   4.5417   67.023   4.6213 4.201851 6.479491 
1 1 1    7   -5   18 o  102.453   3.0859  137.457   8.2566  126.444   11.394  149.634   11.981   98.110   4.4471  106.750   4.2977 -8.639374 6.184426 
1 1 1    7   -5   19 o   9.7477   4.6100  -3.6284   3.1017  -0.3601   4.3333  -7.0620   4.4416   14.577   6.2788   10.783   5.2095 3.793980 8.158604 
1 1 1    7   -5   20 o   77.124   3.1873   77.969   6.4196   89.465   9.5943   68.649   8.6382   82.341   4.4786   72.073   4.6136 10.26830 6.429860 
1 1 1    7   -5   21 o  175.189   3.4447  402.835   15.760  401.289   22.457  404.335   22.122  174.380   4.9313  175.075   4.8384 -0.6950989 6.908550 
1 1 1    7   -5   23 o  123.708   3.7610  201.796   12.151  205.676   15.290  195.147   20.017  124.551   4.7007  120.398   6.3891 4.153664 7.931995 
1 1 1    7   -5   24 o   55.179   3.6973   40.430   5.2971   52.064   7.9043   30.946   7.1367   62.281   4.8993   47.612   5.8635 14.66880 7.640959 
1 1 1    7   -5   25 o   20.543   5.9758   5.8602   3.3988   8.1634   4.7837   3.5124   4.8299   24.075   7.1143   18.591   7.1175 5.484150 10.06343 
1 1 1    7   -5   26 o   32.170   4.6206   14.177   3.7705   15.958   5.2581   12.292   5.4096   33.591   6.2232   29.099   7.1660 4.492163 9.491055 
1 1 1    7   -5   27 o   32.962   4.8383   15.043   4.0409   17.423   5.7039   12.645   5.7256   34.790   6.5175   29.171   7.4801 5.618420 9.921202 
1 1 1    7   -5   28 o   61.510   3.5312   50.850   5.6486   48.718   7.7259   53.297   8.2793   59.346   5.0324   62.000   5.1603 -2.654438 7.207874 
1 1 1    7   -5   29 o   45.738   4.2067   28.759   4.9684   22.712   6.5188   37.140   7.6746   39.209   6.6008   50.876   5.8849 -11.66656 8.843204 
1 1 1    7   -5   30 o   19.031   6.2429   5.2445   3.5832   5.9940   5.1347   4.5332   5.0026   20.527   7.4378   18.917   7.2434 1.609594 10.38206 
1 1 1    7   -4    0 o  357.311   4.8439  1669.05   45.200  1683.95   64.582  1654.73   63.283  358.686   6.8945  355.570   6.8150 3.115326 9.694266 
1 1 1    7   -4    1 o  323.691   4.4973  1369.51   38.017  1410.22   55.472  1333.45   52.205  328.290   6.4702  319.250   6.2616 9.039520 9.003999 
1 1 1    7   -4    2 o  340.015   4.6722  1511.23   41.487  1502.20   58.325  1520.47   59.025  338.816   6.5916  340.866   6.6307 -2.050018 9.349619 
1 1 1    7   -4    3 o  222.610   3.5438  647.478   20.602  643.131   28.982  651.918   29.292  221.793   5.0036  223.302   5.0230 -1.509033 7.089873 
1 1 1    7   -4    4 o  115.704   2.8739  174.881   8.6838  174.514   12.276  175.250   12.285  115.559   4.0679  115.802   4.0623 -0.2436676 5.748933 
1 1 1    7   -4    5 o  222.974   3.5675  649.623   20.774  677.688   30.504  625.349   28.369  227.660   5.1307  218.701   4.9671 8.958527 7.141112 
1 1 1    7   -4    6 o  199.589   3.3883  520.489   17.661  515.862   24.837  525.221   25.118  198.639   4.7879  200.432   4.7988 -1.793228 6.778783 
1 1 1    7   -4    7 o  245.963   3.7923  790.617   24.359  774.015   33.791  808.580   35.148  243.269   5.3188  248.635   5.4131 -5.365158 7.588899 
1 1 1    7   -4    8 o  275.200   4.0686  989.970   29.241  981.869   41.091  998.282   41.620  273.928   5.7440  276.205   5.7700 -2.277374 8.141630 
1 1 1    7   -4    9 o  217.698   3.5498  619.404   20.182  640.989   29.425  600.232   27.732  221.351   5.0903  214.209   4.9574 7.142242 7.105391 
1 1 1    7   -4   10 o  161.908   3.1672  342.598   13.392  352.525   19.280  333.346   18.614  164.163   4.4973  159.637   4.4650 4.526077 6.337323 
1 1 1    7   -4   11 o  349.886   4.8413  1602.72   44.236  1597.31   62.387  1608.19   62.734  348.838   6.8482  350.019   6.8630 -1.181549 9.695308 
1 1 1    7   -4   12 o  215.548   3.5746  607.756   20.122  633.721   29.488  585.133   27.525  219.896   5.1350  211.320   4.9876 8.575912 7.158549 
1 1 1    7   -4   13 o  167.407   3.2349  366.605   14.143  368.317   20.043  364.908   19.958  167.645   4.5781  166.867   4.5799 0.7778473 6.475681 
1 1 1    7   -4   14 o  101.837   2.9931  135.670   7.9603  135.599   11.233  135.741   11.282  101.717   4.2288  101.769   4.2450 -0.5197144E-01 5.991889 
1 1 1    7   -4   15 o   68.533   3.6239   61.686   6.4628   59.058   10.538   63.271   8.1823   66.690   6.1188   69.297   4.5466 -2.607315 7.623061 
1 1 1    7   -4   16 o  100.662   3.0424  132.624   7.9978  135.715   11.543  129.770   11.092  101.703   4.3458   99.459   4.2704 2.244164 6.092854 
1 1 1    7   -4   17 o   87.040   3.0766   99.185   6.9933  102.631   10.221   96.152   9.5889   88.303   4.4466   85.484   4.3091 2.818649 6.192019 
1 1 1    7   -4   18 o  136.214   3.1509  242.993   11.209  246.223   16.020  239.896   15.688  136.909   4.4806  135.145   4.4450 1.764114 6.311397 
1 1 1    7   -4   19 o  129.428   3.1346  219.432   10.595  210.188   14.747  229.294   15.232  126.466   4.4651  132.099   4.4153 -5.632355 6.279551 
1 1 1    7   -4   20 o  166.526   3.3486  363.609   14.562  368.116   20.912  359.366   20.291  167.193   4.7894  165.219   4.7027 1.974014 6.712207 
1 1 1    7   -4   23 o   63.713   3.3768   53.561   5.5985   54.200   7.9651   52.938   7.8708   63.753   4.8196   63.002   4.8203 0.7513046 6.816463 
1 1 1    7   -4   24 o   77.835   3.2533   79.865   6.6129   70.960   8.8661   91.030   9.9278   72.856   4.6847   82.578   4.6221 -9.721947 6.581061 
1 1 1    7   -4   25 f   65.918   3.4061   57.616   5.8434   55.734   8.2096   59.549   8.3193   64.299   4.9266   66.517   4.8219 -2.218529 6.893580 
1 1 1    7   -4   26 o   66.005   3.3673   57.931   5.7850   58.354   8.2978   57.531   8.0694   65.605   4.8781   65.190   4.7731 0.4155121 6.824784 
1 1 1    7   -4   27 o   77.025   4.7750   80.830   9.5577   80.830   9.5577   0.0000   0.0000   77.025   4.7750  ?   ?  0.000000 4.774996 
1 1 1    7   -4   28 o   53.244   3.7293   38.262   5.1528   37.097   7.2575   39.447   7.3172   51.473   5.4835   53.183   5.3406 -1.709724 7.654432 
1 1 1    7   -4   29 o   43.856   4.4428   26.603   5.0181   22.087   6.8198   31.936   7.4103   38.346   7.0706   46.923   6.1990 -8.576721 9.403285 
1 1 1    7   -4   30 o   12.947   5.6339   0.0231   3.5609  -0.1290   4.9461   0.1868   5.1306   14.863   6.5488   15.326   6.7135 -0.4631472 9.378551 
1 1 1    7   -3    0 o  298.844   4.2248  1167.23   32.972  1173.77   46.897  1160.85   46.367  299.538   5.9952  297.888   5.9602 1.649811 8.453780 
1 1 1    7   -3    1 o  228.219   3.5649  680.536   21.247  688.594   30.403  672.844   29.704  229.489   5.0729  226.853   5.0139 2.636215 7.132614 
1 1 1    7   -3    2 o  309.799   4.3529  1254.41   35.217  1288.99   51.156  1223.25   48.554  313.884   6.2406  305.790   6.0801 8.093964 8.712800 
1 1 1    7   -3    3 o  209.067   3.4187  571.061   18.666  564.609   26.173  577.740   26.627  207.824   4.8223  210.225   4.8501 -2.401276 6.839465 
1 1 1    7   -3    4 o  117.184   4.0692  179.452   12.453   0.0000   0.0000  179.452   12.453  ?   ?   117.184   4.0692 0.000000 4.069245 
1 1 1    7   -3    5 o  282.636   4.1179  1043.96   30.394  1057.83   43.540  1030.78   42.450  284.384   5.8625  280.730   5.7901 3.654480 8.239845 
1 1 1    7   -3    6 o  454.780   5.9276  2705.58   70.400  2700.37   99.398  2710.82   99.725  453.927   8.3849  454.802   8.3963 -0.8754272 11.86610 
1 1 1    7   -3    7 o  368.083   5.0017  1771.56   48.079  1794.49   68.935  1749.85   67.089  370.192   7.1305  365.574   7.0272 4.618774 10.01131 
1 1 1    7   -3    8 o  381.592   5.1495  1904.41   51.317  1921.86   73.266  1887.59   71.899  383.023   7.3246  379.605   7.2527 3.418152 10.30782 
1 1 1    7   -3    9 o  420.514   5.5676  2313.94   61.143  2312.86   86.469  2315.01   86.469  419.967   7.8841  420.162   7.8804 -0.1952515 11.14717 
1 1 1    7   -3   10 o  156.580   4.4195  320.653   18.072  320.653   18.072   0.0000   0.0000  156.580   4.4195  ?   ?  0.000000 4.419519 
1 1 1    7   -3   11 o  459.371   6.0218  2765.93   72.241  2766.48  102.272  2765.39  102.056  458.539   8.5406  458.455   8.5241 0.8370972E-01 12.06651 
1 1 1    7   -3   12 o  121.906   2.9791  194.279   9.4844  207.821   13.912  182.522   12.964  126.008   4.2278  118.091   4.2036 7.916878 5.961884 
1 1 1    7   -3   13 o  109.866   2.9478  157.839   8.4578  165.935   12.268  150.505   11.676  112.567   4.1732  107.205   4.1705 5.361053 5.899887 
1 1 1    7   -3   14 o   31.175   4.4600   12.997   3.5275   14.712   5.0021   11.300   4.9753   32.939   6.0376   28.717   6.7484 4.221485 9.054976 
1 1 1    7   -3   15 o  125.847   4.3585  207.699   14.324  207.699   14.324   0.0000   0.0000  125.847   4.3585  ?   ?  0.000000 4.358516 
1 1 1    7   -3   16 o  136.131   4.3777  243.144   15.563   0.0000   0.0000  243.144   15.563  ?   ?   136.131   4.3777 0.000000 4.377661 
1 1 1    7   -3   17 o   65.930   3.2163   56.920   5.5377   59.397   8.0647   54.710   7.6174   67.090   4.6313   64.387   4.5597 2.703796 6.499202 
1 1 1    7   -3   18 o   71.119   3.1508   66.239   5.8521   69.103   8.4482   63.598   8.1140   72.394   4.4907   69.438   4.4987 2.955940 6.356457 
1 1 1    7   -3   19 o   53.907   3.3881   38.234   4.7455   40.161   6.8413   36.447   6.5883   55.050   4.8069   52.413   4.8689 2.636890 6.841938 
1 1 1    7   -3   20 o   61.714   3.3846   50.089   5.4340   60.570   8.0545   41.333   7.3618   67.695   4.5831   55.767   5.1118 11.92781 6.865479 
1 1 1    7   -3   22 o   21.771   6.1146   6.4848   3.6197   9.7006   5.0000   2.9436   5.2470   26.457   7.0920   18.793   7.3573 7.664318 10.21894 
1 1 1    7   -3   23 o   39.970   4.1488   21.322   4.2675   17.454   5.7820   25.950   6.3249   35.552   6.4657   43.768   5.6666 -8.215279 8.597391 
1 1 1    7   -3   24 o  102.070   3.2245  137.317   8.5950  130.520   11.921  144.676   12.404   99.032   4.6092  104.287   4.5546 -5.255173 6.479922 
1 1 1    7   -3   25 f   19.685   5.9699   5.3155   3.3361   3.0258   4.5612   7.9494   4.8921   17.793   6.8891   23.829   7.2299 -6.035582 9.986504 
1 1 1    7   -3   26 o   54.891   3.5796   40.212   5.1033   43.910   7.0653   36.178   7.3794   56.893   4.8001   51.254   5.6045 5.639046 7.379083 
1 1 1    7   -3   27 o   64.947   3.4615   56.389   5.8499   55.104   8.0729   57.811   8.4887   63.463   4.9091   64.928   5.0459 -1.465576 7.039937 
1 1 1    7   -3   28 o   35.547   4.4324   17.408   4.0253   20.824   5.8122   14.258   5.5802   38.144   6.0355   30.946   7.0608 7.198526 9.288783 
1 1 1    7   -3   29 o   15.727   6.7852   0.6369   5.0776   0.0000   0.0000   0.6369   5.0776  ?   ?    15.727   6.7852 0.000000 6.785193 
1 1 1    7   -3   30 o   46.560   6.4126   32.111   7.5904   0.0000   0.0000   32.111   7.5904  ?   ?    46.560   6.4126 0.000000 6.412591 
1 1 1    7   -2    0 o  236.354   3.6096  729.968   22.280  722.242   31.208  737.998   31.818  235.016   5.0848  237.563   5.1285 -2.546799 7.222024 
1 1 1    7   -2    1 o  508.855   6.5053  3388.78   86.448  3407.60  122.957  3370.38  121.567  509.676   9.2377  506.898   9.1834 2.778015 13.02574 
1 1 1    7   -2    2 o  249.128   3.7526  811.008   24.414  818.738   34.844  803.553   34.219  250.220   5.3322  247.892   5.2858 2.328033 7.508152 
1 1 1    7   -2    3 o  282.925   4.0914  1046.08   30.230  1033.24   42.290  1059.50   43.230  281.069   5.7614  284.613   5.8161 -3.544708 8.186645 
1 1 1    7   -2    4 o  133.837   2.9213  233.991   10.210  244.984   14.805  224.019   14.100  136.917   4.1405  130.928   4.1239 5.989044 5.843777 
1 1 1    7   -2    5 o  332.659   6.5423  1447.99   56.837   0.0000   0.0000  1447.99   56.837  ?   ?   332.659   6.5423 0.000000 6.542346 
1 1 1    7   -2    6 o  305.035   6.1244  1217.27   48.787   0.0000   0.0000  1217.27   48.787  ?   ?   305.035   6.1244 0.000000 6.124392 
1 1 1    7   -2    7 o  184.738   3.2618  445.886   15.736  439.708   22.051  452.297   22.464  183.401   4.6039  186.007   4.6245 -2.605865 6.525483 
1 1 1    7   -2    8 o  111.183   2.9454  161.495   8.5522  165.196   12.322  158.054   11.880  112.420   4.1969  109.965   4.1368 2.455544 5.892963 
1 1 1    7   -2    9 o  197.600   3.3739  510.234   17.411  505.517   24.413  515.115   24.837  196.611   4.7547  198.467   4.7920 -1.855377 6.750583 
1 1 1    7   -2   10 o   11.838   5.1513  -0.5672   2.9771   1.4295   4.1144  -2.7613   4.3130   15.923   6.4216   12.850   5.8494 3.072655 8.686344 
1 1 1    7   -2   11 o  397.261   5.3365  2066.68   55.364  2074.70   78.697  2058.82   77.901  397.447   7.5820  395.938   7.5340 1.509247 10.68863 
1 1 1    7   -2   12 o  109.834   2.9273  157.695   8.3964  163.082   12.123  152.729   11.640  111.631   4.1584  108.031   4.1260 3.599586 5.857986 
1 1 1    7   -2   13 o  139.417   3.0392  254.184   11.066  260.918   16.003  248.013   15.318  141.141   4.3416  137.614   4.2623 3.527130 6.084102 
1 1 1    7   -2   14 o   81.429   2.9924   86.734   6.3635   82.371   8.8782   91.344   9.1257   79.162   4.3108   83.388   4.2041 -4.225616 6.021357 
1 1 1    7   -2   15 o  221.551   3.6557  642.877   21.151  635.580   29.740  650.346   30.087  219.956   5.1775  222.496   5.1780 -2.540314 7.322425 
1 1 1    7   -2   16 o  128.177   4.3234  215.531   14.472   0.0000   0.0000  215.531   14.472  ?   ?   128.177   4.3234 0.000000 4.323420 
1 1 1    7   -2   17 o   47.921   3.6039   30.261   4.4771   31.759   6.3972   28.824   6.2680   48.886   5.0853   46.519   5.2514 2.366924 7.310096 
1 1 1    7   -2   18 o  109.212   3.0467  156.169   8.6896  168.419   12.780  145.636   11.851  113.258   4.3208  105.321   4.3086 7.936928 6.101854 
1 1 1    7   -2   19 f  118.788   3.0914  184.817   9.5901  183.855   13.589  185.771   13.536  118.294   4.3988  118.915   4.3587 -0.6212158 6.192555 
1 1 1    7   -2   22 o  113.590   3.1794  169.371   9.4314  173.463   13.407  165.362   13.270  114.658   4.4776  111.932   4.5395 2.725792 6.376205 
1 1 1    7   -2   23 o  202.898   3.6757  542.544   19.476  554.337   28.133  531.690   26.991  204.095   5.2781  199.960   5.1686 4.135330 7.387396 
1 1 1    7   -2   24 o   48.382   3.8043   31.153   4.7680   30.450   6.6629   31.892   6.8261   47.352   5.4899   48.473   5.4891 -1.121170 7.763364 
1 1 1    7   -2   25 o   42.352   3.9513   24.028   4.3197   22.239   5.9142   26.074   6.3245   40.146   5.8099   43.569   5.6947 -3.422779 8.135351 
1 1 1    7   -2   26 o   83.965   3.2799   93.481   7.1921   94.814   10.035   92.072   10.313   83.833   4.6011   82.487   4.8085 1.346024 6.655195 
1 1 1    7   -2   27 o   68.881   3.4116   63.246   6.1370   62.155   8.5181   64.423   8.8495   67.422   4.8705   68.580   4.9749 -1.158478 6.962195 
1 1 1    7   -2   28 o   13.682   5.4887   1.4775   2.9884   1.6795   4.0074   1.2245   4.4853   15.371   6.2861   15.587   6.5368 -0.2169428 9.068933 
1 1 1    7   -2   29 o   16.637   6.4138   3.1003   3.9404   2.8210   5.5152   3.3915   5.6316   17.931   7.3587   18.522   7.4977 -0.5901394 10.50554 
1 1 1    7   -2   30 o   27.786   6.1387   11.555   4.3357   7.8654   5.9492   15.733   6.3317   22.737   8.0328   31.462   7.7557 -8.724474 11.16590 
1 1 1    7   -1    0 o  177.055   4.4627  409.809   20.635   0.0000   0.0000  409.809   20.635  ?   ?   177.055   4.4627 0.000000 4.462667 
1 1 1    7   -1    1 o  356.945   4.8262  1665.83   44.988  1672.48   63.891  1659.30   63.359  357.421   6.8449  356.013   6.8147 1.407135 9.658816 
1 1 1    7   -1    2 o  594.089   7.4873  4622.20  116.163  4715.42  168.232  4537.25  160.594  599.113   10.752  587.781   10.462 11.33295 15.00229 
1 1 1    7   -1    3 o  498.737   6.3970  3254.56   83.318  3296.36  119.598  3215.15  116.137  501.399   9.1337  495.219   8.9801 6.180542 12.80882 
1 1 1    7   -1    4 o  218.111   3.4938  621.548   19.901  635.284   28.683  608.798   27.635  220.442   4.9824  215.802   4.9035 4.640121 6.990610 
1 1 1    7   -1    5 o  175.463   3.1929  402.204   14.631  404.640   20.750  399.796   20.632  175.951   4.5159  174.894   4.5172 1.056351 6.387317 
1 1 1    7   -1    6 o   46.167   3.3949   27.997   4.0644   28.945   5.8523   27.115   5.6489   46.803   4.8589   45.284   4.8522 1.518349 6.866767 
1 1 1    7   -1    7 o  323.572   4.5259  1368.61   38.244  1369.58   54.160  1367.64   54.011  323.510   6.4106  323.282   6.3975 0.2279358 9.056709 
1 1 1    7   -1    8 o  435.179   5.7324  2477.58   65.148  2578.82   96.326  2392.24   88.444  443.515   8.3165  427.247   7.9268 16.26782 11.48902 
1 1 1    7   -1    9 f  142.675   3.0108  265.962   11.218  250.342   15.355  283.845   16.430  138.381   4.2489  147.349   4.2696 -8.968201 6.023512 
1 1 1    7   -1   10 o  114.355   2.9274  170.872   8.7426  160.621   12.066  182.201   12.684  110.833   4.1689  118.046   4.1146 -7.213066 5.857379 
1 1 1    7   -1   11 o  285.496   4.1767  1066.20   31.141  1037.69   42.932  1097.84   45.237  281.415   5.8418  289.431   5.9849 -8.015930 8.363300 
1 1 1    7   -1   12 o  183.288   3.3149  439.296   15.867  425.697   22.054  453.888   22.846  180.300   4.6839  186.173   4.6989 -5.872559 6.634592 
1 1 1    7   -1   13 o  102.200   2.8766  136.571   7.6776  137.671   10.982  135.520   10.738  102.539   4.1010  101.738   4.0414 0.8002930 5.757728 
1 1 1    7   -1   14 o   95.974   2.9848  120.490   7.4810  130.463   11.027  111.987   10.183   99.777   4.2319   92.443   4.2179 7.333649 5.974904 
1 1 1    7   -1   15 o   57.049   3.2046   42.731   4.7551   41.360   6.6876   44.132   6.7624   55.957   4.6176   57.829   4.5135 -1.871822 6.457116 
1 1 1    7   -1   16 o  134.822   4.4198  238.517   15.562  238.517   15.562   0.0000   0.0000  134.822   4.4198  ?   ?  0.000000 4.419787 
1 1 1    7   -1   17 o   66.178   3.1210   57.340   5.3939   52.837   7.4101   62.416   7.8666   63.276   4.5139   68.816   4.4003 -5.540073 6.303844 
1 1 1    7   -1   18 o   99.783   3.0526  130.370   7.9548  132.613   11.398  128.240   11.107  100.496   4.3432   98.830   4.3033 1.665924 6.114027 
1 1 1    7   -1   19 o  236.362   8.0094  744.640   49.440   0.0000   0.0000  744.640   49.440  ?   ?   236.362   8.0094 0.000000 8.009446 
1 1 1    7   -1   21 o   58.245   3.5377   44.701   5.3557   45.881   7.5487   43.506   7.5999   58.759   4.9658   57.169   5.1455 1.589199 7.150930 
1 1 1    7   -1   22 o   69.358   3.3377   63.190   6.0455   78.212   8.9711   50.693   8.1826   76.851   4.4895   61.669   5.1273 15.18150 6.814996 
1 1 1    7   -1   23 f  101.704   3.2500  136.087   8.6320  134.806   12.036  137.443   12.386  100.854   4.5699  101.807   4.6587 -0.9522400 6.525938 
1 1 1    7   -1   24 o  101.611   3.2002  136.114   8.4919  144.019   12.366  129.060   11.682  104.014   4.5526   98.468   4.5427 5.545837 6.431353 
1 1 1    7   -1   25 o   69.751   3.3452   64.358   6.0936   60.242   8.2819   69.217   8.9979   66.884   4.7728   71.687   4.8345 -4.803001 6.793552 
1 1 1    7   -1   26 o   25.039   5.4371   8.8477   3.4534   7.5825   4.7250   10.299   5.0599   23.103   7.1235   26.614   7.1346 -3.510506 10.08201 
1 1 1    7   -1   27 o   45.299   3.9147   27.736   4.5855   27.493   6.4803   27.981   6.4896   44.261   5.7415   44.684   5.6903 -0.4229622 8.083614 
1 1 1    7   -1   28 o   33.826   4.7017   15.914   4.0410   21.593   5.9086   10.922   5.5390   38.804   6.0261   26.821   7.5748 11.98269 9.679431 
1 1 1    7   -1   29 o   33.505   5.0899   15.955   4.3136   19.634   6.6695   13.309   5.6557   35.778   7.3831   29.310   7.3904 6.467596 10.44641 
1 1 1    7   -1   30 o   25.967   6.2333   10.167   4.1733   11.898   6.0439   8.5898   5.7696   27.169   7.9876   23.471   7.9276 3.698177 11.25381 
1 1 1    7    0    1 o  212.284   3.3970  588.812   18.832  576.358   26.181  602.166   27.109  209.961   4.7747  214.606   4.8371 -4.645706 6.796704 
1 1 1    7    0    2 o  311.812   4.3751  1270.82   35.627  1263.95   50.140  1277.83   50.632  310.814   6.1772  312.512   6.2038 -1.698792 8.754714 
1 1 1    7    0    3 o  277.310   4.0285  1004.95   29.174  1013.39   41.672  996.832   40.857  278.358   5.7325  276.080   5.6668 2.277649 8.060673 
1 1 1    7    0    4 o  385.901   5.1609  1947.00   52.011  1914.37   72.259  1982.09   74.924  382.420   7.2353  389.107   7.3732 -6.686890 10.33025 
1 1 1    7    0    5 o   28.644   4.5436   10.989   3.2853   17.041   4.8535   5.8702   4.4633   35.705   5.3715   21.529   6.9618 14.17607 8.793147 
1 1 1    7    0    6 o  177.790   3.2031  412.952   14.872  405.071   20.773  421.239   21.301  176.040   4.5186  179.518   4.5436 -3.477951 6.407938 
1 1 1    7    0    7 o  245.241   3.7594  785.922   24.077  771.779   33.522  800.992   34.604  242.935   5.2839  247.485   5.3541 -4.549988 7.522360 
1 1 1    7    0    8 o  594.166   7.5191  4625.10  116.672  4589.33  163.637  4662.09  166.396  590.896   10.604  595.527   10.699 -4.630676 15.06380 
1 1 1    7    0    9 o  165.588   3.1402  358.273   13.579  357.186   19.275  359.344   19.134  165.281   4.4657  165.781   4.4195 -0.5007019 6.282830 
1 1 1    7    0   10 o  175.402   3.2319  402.073   14.804  406.510   21.199  397.849   20.684  176.289   4.6046  174.405   4.5413 1.883850 6.467249 
1 1 1    7    0   11 o  132.613   3.0028  229.856   10.400  253.506   15.695  211.344   13.885  139.198   4.3174  127.104   4.1831 12.09354 6.011554 
1 1 1    7    0   12 o  104.502   4.1144  142.926   11.229   0.0000   0.0000  142.926   11.229  ?   ?   104.502   4.1144 0.000000 4.114365 
1 1 1    7    0   13 o   27.769   5.0328   10.423   3.5154   14.921   5.0289   6.1245   4.9160   33.197   6.0226   22.106   7.3153 11.09047 9.475506 
1 1 1    7    0   14 o   63.366   3.0656   52.531   5.0729   49.520   7.1625   55.562   7.1860   61.291   4.5064   64.972   4.2587 -3.681786 6.200330 
1 1 1    7    0   15 o  122.304   3.0048  195.728   9.5973  191.255   13.467  200.344   13.681  120.770   4.2698  123.611   4.2381 -2.840263 6.016041 
1 1 1    7    0   16 o   85.838   3.0082   96.434   6.7434   97.091   9.4949   95.766   9.5789   86.032   4.2261   85.328   4.3127 0.7045746 6.038101 
1 1 1    7    0   17 o  119.214   3.0773  186.070   9.5805  185.665   13.601  186.469   13.497  118.922   4.3795  119.186   4.3363 -0.2635040 6.163046 
1 1 1    7    0   18 o  135.762   3.1454  241.386   11.152  250.786   16.125  232.770   15.439  138.170   4.4689  133.120   4.4410 5.050507 6.300271 
1 1 1    7    0   20 o  195.380   5.0507  503.395   25.771   0.0000   0.0000  503.395   25.771  ?   ?   195.380   5.0507 0.000000 5.050746 
1 1 1    7    0   21 o   71.610   3.2441   67.278   6.0668   60.050   8.2604   75.743   8.9394   67.314   4.7290   75.676   4.5443 -8.362450 6.558528 
1 1 1    7    0   22 o   31.153   4.7398   13.113   3.7346   13.841   4.9866   12.184   5.6357   31.687   6.2480   29.534   7.3391 2.153330 9.638492 
1 1 1    7    0   24 o   69.026   3.3207   62.892   5.9859   77.950   9.1271   51.526   7.9295   76.341   4.5995   61.891   4.9473 14.44967 6.755079 
1 1 1    7    0   25 o   87.383   3.2117  100.963   7.3292  100.172   10.205  101.805   10.533   86.396   4.5388   87.041   4.6507 -0.6451187 6.498393 
1 1 1    7    0   26 o   38.458   4.0456   20.007   4.0022   21.769   5.6055   18.175   5.7162   39.546   5.5829   35.754   6.3548 3.792343 8.458838 
1 1 1    7    0   27 o   27.715   5.2211   10.849   3.6404   13.603   4.9262   7.5355   5.4035   30.631   6.3660   22.964   7.6724 7.666897 9.969526 
1 1 1    7    0   28 o   92.418   3.5132  114.686   8.4791  126.006   12.286  104.391   11.717   95.485   4.9440   86.634   5.2028 8.850731 7.177196 
1 1 1    7    0   29 o   51.409   4.2446   36.452   5.6477   45.276   8.4558   29.345   7.5885   56.036   5.8650   44.341   6.7678 11.69567 8.955535 
1 1 1    7    0   30 o   24.315   6.4581   9.0239   4.1700   5.3820   5.7187   13.159   6.0938   20.111   7.7340   28.547   7.9041 -8.435802 11.05844 
1 1 1    7    1    1 o   61.280   2.8095   49.056   4.4962   39.860   6.1140   59.885   6.6352   55.057   4.2860   67.591   3.7741 -12.53334 5.710813 
1 1 1    7    1    2 o  335.365   6.5419  1471.76   57.295  1471.76   57.295   0.0000   0.0000  335.365   6.5419  ?   ?  0.000000 6.541885 
1 1 1    7    1    3 o  281.210   4.0638  1033.40   29.844  1069.97   43.723  1001.50   40.836  286.021   5.8535  276.733   5.6505 9.287384 8.135824 
1 1 1    7    1    4 o  403.154   5.3420  2125.16   56.243  2144.17   80.401  2106.95   78.705  404.672   7.6079  401.159   7.5127 3.513580 10.69203 
1 1 1    7    1    5 o  209.292   3.4270  572.289   18.731  557.237   25.933  588.709   27.085  206.464   4.8096  212.211   4.8873 -5.746643 6.856912 
1 1 1    7    1    6 o  201.063   3.3851  528.181   17.775  513.590   24.641  544.009   25.664  198.210   4.7604  203.992   4.8175 -5.782516 6.772696 
1 1 1    7    1    7 o  183.068   3.2529  437.867   15.552  415.596   21.248  463.566   22.824  178.302   4.5631  188.307   4.6413 -10.00548 6.508687 
1 1 1    7    1    8 o  292.018   5.9457  1115.89   45.342   0.0000   0.0000  1115.89   45.342  ?   ?   292.018   5.9457 0.000000 5.945657 
1 1 1    7    1   10 o  139.992   3.0157  256.108   11.025  258.054   15.727  254.227   15.460  140.466   4.2873  139.423   4.2461 1.043381 6.034105 
1 1 1    7    1   11 o  149.768   3.0637  293.203   11.983  289.650   16.872  296.818   17.021  148.778   4.3426  150.608   4.3277 -1.830627 6.130789 
1 1 1    7    1   12 o  235.083   3.7255  723.066   22.872  710.780   31.900  736.062   32.810  232.848   5.2460  236.943   5.3023 -4.094894 7.458848 
1 1 1    7    1   13 o  138.836   3.0479  252.115   11.051  234.290   15.016  273.175   16.322  133.727   4.2998  144.396   4.3284 -10.66841 6.101141 
1 1 1    7    1   14 f  167.984   3.2381  369.298   14.206  379.831   20.585  359.721   19.629  170.162   4.6322  165.612   4.5384 4.550613 6.484952 
1 1 1    7    1   15 o  116.942   3.0249  178.955   9.2380  176.578   12.978  181.397   13.152  116.036   4.2828  117.609   4.2822 -1.572716 6.056421 
1 1 1    7    1   16 o  124.261   3.0541  202.120   9.9110  205.586   14.107  198.742   13.927  125.168   4.3157  123.064   4.3335 2.103683 6.115903 
1 1 1    7    1   17 o  150.145   4.5434  296.106   17.815   0.0000   0.0000  296.106   17.815  ?   ?   150.145   4.5434 0.000000 4.543426 
1 1 1    7    1   19 o   82.153   3.1296   88.426   6.7145   81.072   9.1262   97.104   9.9140   78.400   4.4759   85.832   4.4381 -7.431709 6.303201 
1 1 1    7    1   20 o   92.062   3.1179  111.108   7.4961  105.813   10.225  117.261   11.022   89.671   4.3664   94.380   4.4717 -4.708611 6.249921 
1 1 1    7    1   21 o  192.289   3.5584  485.754   17.869  496.632   25.487  475.238   25.060  193.842   5.0347  189.609   5.0609 4.233002 7.138725 
1 1 1    7    1   22 o   77.484   3.2544   78.898   6.5854   74.996   8.9724   83.454   9.6958   75.171   4.5925   79.281   4.7040 -4.109634 6.574114 
1 1 1    7    1   24 f   81.631   3.2278   87.960   6.8810   92.571   9.8516   83.567   9.6153   83.185   4.5521   78.969   4.6833 4.216728 6.531135 
1 1 1    7    1   25 o   55.545   3.6619   41.154   5.2821   34.581   6.8962   50.483   8.2158   50.293   5.3319   60.915   5.2148 -10.62139 7.458147 
1 1 1    7    1   26 o   12.266   5.2207   0.2196   2.9316  -1.4829   3.7906   2.7535   4.6244   12.413   5.5831   17.366   6.8731 -4.953116 8.854944 
1 1 1    7    1   27 o   18.446   6.2063   4.6214   3.5360   7.5706   4.8408   1.2478   5.1774   22.813   7.2370   16.537   6.9836 6.275572 10.05709 
1 1 1    7    1   28 o   63.554   5.2895   56.613   8.6994   0.0000   0.0000   56.613   8.6994  ?   ?    63.554   5.2895 0.000000 5.289498 
1 1 1    7    1   29 o   31.590   5.4971   14.483   4.3703   15.720   6.4611   13.439   5.9336   31.396   7.8897   29.112   7.6900 2.284250 11.01738 
1 1 1    7    2    0 o  468.292   6.0539  2868.96   74.036  2882.88  105.540  2855.48  103.886  468.969   8.6175  466.754   8.5227 2.214233 12.12009 
1 1 1    7    2    1 o  150.403   2.9173  295.505   11.459  295.275   16.208  295.736   16.202  150.312   4.1290  150.430   4.1241 -0.1175232 5.835846 
1 1 1    7    2    3 o  422.955   5.5522  2339.30   61.327  2325.70   86.197  2353.24   87.272  421.421   7.8322  423.901   7.8835 -2.480133 11.11269 
1 1 1    7    2    4 o  346.416   4.7314  1568.64   42.804  1598.82   61.772  1540.76   59.368  349.539   6.7671  343.148   6.6248 6.390503 9.470066 
1 1 1    7    2    5 o  391.579   5.2206  2004.89   53.387  2022.82   76.260  1987.65   74.763  393.055   7.4293  389.634   7.3474 3.420929 10.44891 
1 1 1    7    2    6 o  223.420   3.5606  652.227   20.775  638.246   28.810  667.371   29.985  220.941   4.9932  225.921   5.0822 -4.979401 7.124653 
1 1 1    7    2    7 o  194.501   3.3167  494.288   16.847  514.935   24.624  476.118   23.100  198.456   4.7511  190.835   4.6351 7.620636 6.637517 
1 1 1    7    2    8 o  221.991   3.5494  644.010   20.577  653.917   29.586  634.728   28.638  223.597   5.0668  220.299   4.9777 3.298645 7.102820 
1 1 1    7    2    9 o  109.191   2.9064  155.782   8.2879  157.824   11.769  153.774   11.673  109.868   4.1017  108.449   4.1217 1.419296 5.814853 
1 1 1    7    2   10 o  430.213   5.6789  2424.44   63.803  2355.28   87.371  2503.45   93.392  423.405   7.9017  436.419   8.1943 -13.01404 11.38342 
1 1 1    7    2   11 o  195.064   3.3835  497.557   17.236  488.112   24.100  507.445   24.660  193.065   4.7799  196.849   4.7969 -3.784180 6.771867 
1 1 1    7    2   12 o  156.736   3.1316  321.275   12.818  340.330   18.791  304.692   17.530  161.188   4.4641  152.522   4.4011 8.666016 6.268793 
1 1 1    7    2   13 o  167.376   3.2214  366.545   14.081  352.248   19.491  382.154   20.365  163.915   4.5532  170.729   4.5676 -6.814377 6.449419 
1 1 1    7    2   14 o   46.914   3.4029   28.963   4.1407   31.907   5.9089   26.123   5.8042   49.094   4.6648   44.310   5.1095 4.784737 6.918641 
1 1 1    7    2   15 o   67.751   3.1222   60.081   5.5241   70.893   8.1393   50.846   7.5219   73.397   4.2647   62.062   4.6753 11.33499 6.328222 
1 1 1    7    2   16 o  114.519   3.0403  171.676   9.0926  186.228   13.328  159.006   12.436  119.126   4.2841  110.070   4.3263 9.055748 6.088567 
1 1 1    7    2   18 o   69.707   3.1915   63.654   5.8100   71.160   8.3241   56.524   8.1130   73.473   4.3577   65.385   4.7845 8.088623 6.471588 
1 1 1    7    2   19 o   80.543   3.1743   85.019   6.6770   95.747   9.7560   75.567   9.1577   85.219   4.3987   75.635   4.6590 9.584770 6.407351 
1 1 1    7    2   20 o  119.511   3.1490  187.289   9.8281  190.700   13.911  183.891   13.887  120.348   4.4262  118.163   4.5001 2.184479 6.312126 
1 1 1    7    2   21 o   76.967   3.2830   77.782   6.5988   80.059   9.2464   75.418   9.4203   77.754   4.5738   75.402   4.8090 2.351105 6.636741 
1 1 1    7    2   22 o   91.045   3.2189  108.989   7.6534  101.707   10.529  117.147   11.145   87.514   4.6232   94.071   4.5365 -6.557442 6.477167 
1 1 1    7    2   23 o  106.498   3.1823  149.454   8.8506  147.771   12.361  151.224   12.678  105.424   4.4898  106.621   4.5532 -1.197212 6.394491 
1 1 1    7    2   24 o   56.317   3.4916   42.132   5.1099   36.465   6.6453   50.332   7.9931   51.919   4.9614   61.026   5.0610 -9.107246 7.087303 
1 1 1    7    2   25 o   71.228   3.3244   67.278   6.1837   60.182   8.1015   77.183   9.5713   66.719   4.6793   75.484   4.8815 -8.764877 6.762033 
1 1 1    7    2   26 o   55.526   3.6868   41.398   5.3158   51.261   7.7292   32.546   7.3227   61.206   4.8760   48.138   5.9517 13.06758 7.694003 
1 1 1    7    2   27 o   36.405   4.5874   18.323   4.2645   17.691   5.8087   19.060   6.2808   34.767   6.6399   35.947   6.9418 -1.180546 9.606057 
1 1 1    7    2   28 o   72.601   3.7260   71.488   7.0406   82.093   10.709   63.416   9.3436   76.275   5.4114   67.028   5.3832 9.246819 7.633000 
1 1 1    7    2   29 o   14.187   5.9663   1.0801   3.7538   2.6839   5.5452  -0.2766   5.1000   17.650   7.3240   14.938   6.6123 2.711805 9.867318 
1 1 1    7    3    0 o  462.691   5.9652  2800.25   72.079  2720.39   98.509  2892.27  105.746  455.682   8.2779  469.792   8.6192 -14.11014 11.95044 
1 1 1    7    3    1 o  277.934   4.0038  1009.43   29.061  1002.61   40.804  1016.46   41.398  276.889   5.6430  278.792   5.6860 -1.902710 8.010860 
1 1 1    7    3    2 o  160.482   3.0027  336.434   12.584  330.259   17.531  343.000   18.076  158.969   4.2228  162.005   4.2724 -3.035919 6.007109 
1 1 1    7    3    3 o  135.931   2.8941  241.363   10.274  249.409   14.745  233.772   14.322  138.150   4.0869  133.749   4.1004 4.401077 5.789314 
1 1 1    7    3    4 o  442.385   5.7715  2559.63   66.678  2576.05   95.005  2543.69   93.605  443.431   8.2040  440.649   8.1341 2.781708 11.55286 
1 1 1    7    3    5 o  176.999   3.1713  409.294   14.659  401.689   20.509  417.237   20.960  175.302   4.4799  178.662   4.4922 -3.360001 6.344201 
1 1 1    7    3    6 o  365.209   4.9383  1743.96   47.099  1770.84   67.749  1718.82   65.522  367.753   7.0543  362.330   6.9245 5.422974 9.884918 
1 1 1    7    3    7 o  374.557   5.0465  1834.79   49.363  1825.94   69.582  1843.76   70.040  373.358   7.1364  375.174   7.1486 -1.815887 10.10104 
1 1 1    7    3    8 o  309.080   6.2031  1250.84   50.069   0.0000   0.0000  1250.84   50.069  ?   ?   309.080   6.2031 0.000000 6.203078 
1 1 1    7    3   10 o  213.977   5.0209  599.567   28.057   0.0000   0.0000  599.567   28.057  ?   ?   213.977   5.0209 0.000000 5.020870 
1 1 1    7    3   11 o  216.929   3.5624  615.577   20.182  651.380   29.891  585.582   27.359  222.932   5.1341  211.400   4.9557 11.53224 7.135699 
1 1 1    7    3   12 o   82.575   2.9890   89.176   6.4456   91.041   9.1150   87.310   9.1160   83.264   4.2054   81.525   4.2969 1.738762 6.012390 
1 1 1    7    3   13 o  131.002   3.0147  224.518   10.314  228.509   14.833  220.783   14.350  132.030   4.3020  129.787   4.2338 2.243240 6.035945 
1 1 1    7    3   14 o  182.774   3.3375  437.348   15.931  450.583   23.047  425.239   22.045  185.268   4.7634  179.997   4.6898 5.271164 6.684650 
1 1 1    7    3   15 o   23.700   5.5701   7.6891   3.3893   9.3796   4.5973   5.6763   5.0163   26.155   6.7006   21.597   7.3915 4.558096 9.976575 
1 1 1    7    3   17 o   61.045   3.2801   48.958   5.2099   57.736   7.5121   40.822   7.2318   66.161   4.3724   55.475   5.0470 10.68597 6.677584 
1 1 1    7    3   18 o   30.800   5.9388   12.945   4.6037   6.7722   9.8493   14.671   5.2075   26.557   10.165   32.766   6.3147 -6.209476 11.96648 
1 1 1    7    3   19 o   98.853   3.1465  128.094   8.1230  120.397   11.063  137.098   11.965   95.656   4.4285  102.065   4.4891 -6.408249 6.305837 
1 1 1    7    3   20 o   64.777   3.3845   55.225   5.7057   63.689   8.2511   47.468   7.8985   69.362   4.5809   59.728   5.1131 9.633823 6.864975 
1 1 1    7    3   21 f  143.416   3.2755  270.202   12.268  267.042   17.055  273.590   17.660  142.161   4.5938  143.854   4.7008 -1.692505 6.572692 
1 1 1    7    3   22 o   55.200   3.5351   40.325   5.0692   41.562   7.0013   38.962   7.3493   55.719   4.8602   53.810   5.2987 1.909248 7.190070 
1 1 1    7    3   23 o   30.978   4.8089   13.095   3.7643   8.2520   4.8349   20.550   5.9982   24.279   7.1460   38.529   6.1694 -14.25054 9.440732 
1 1 1    7    3   24 o   39.380   4.0506   20.859   4.1063   17.574   5.2191   26.195   6.6530   35.552   5.8229   43.482   6.0204 -7.929806 8.375690 
1 1 1    7    3   25 o   14.165   5.6187   1.6403   3.0969   3.1986   3.9980  -0.6973   4.8967   17.174   6.4992   14.847   6.5295 2.327806 9.212716 
1 1 1    7    3   26 o   30.380   4.9793   12.903   3.8136   15.854   5.3432   9.8385   5.4446   33.107   6.4116   25.705   7.5881 7.402155 9.934222 
1 1 1    7    3   27 o   29.491   5.5615   12.478   4.1261   9.1894   5.8275   15.784   5.8431   24.670   7.9525   32.449   7.0932 -7.778854 10.65624 
1 1 1    7    3   28 f   26.586   6.2825   10.592   4.2928   11.937   6.2223   9.3706   5.9302   27.322   8.1234   24.491   8.0312 2.830938 11.42318 
1 1 1    7    4    0 o  170.061   3.0281  377.799   13.448  383.939   19.196  371.880   18.847  171.400   4.2884  168.687   4.2783 2.712830 6.057577 
1 1 1    7    4    1 o  215.769   3.4197  608.250   19.270  612.852   27.451  603.779   27.056  216.523   4.8547  214.916   4.8206 1.606918 6.841492 
1 1 1    7    4    2 o   97.450   2.7205  124.046   6.9234  128.187   9.9445  120.151   9.6447   99.045   3.8446   95.891   3.8514 3.154861 5.441893 
1 1 1    7    4    3 o  294.217   4.1942  1131.31   32.226  1142.18   46.041  1120.88   45.122  295.494   5.9663  292.732   5.9023 2.762390 8.392483 
1 1 1    7    4    4 o  413.635   5.4608  2237.57   58.988  2227.42   83.082  2247.90   83.765  412.375   7.7147  414.263   7.7427 -1.887085 10.93011 
1 1 1    7    4    5 o  317.480   4.4346  1317.56   36.768  1379.51   54.528  1265.92   49.790  324.662   6.4312  311.040   6.1295 13.62173 8.884323 
1 1 1    7    4    6 o  256.907   3.8453  862.601   25.799  877.329   37.101  848.813   35.898  258.970   5.4858  254.734   5.3962 4.235901 7.695046 
1 1 1    7    4    7 f   99.683   2.8770  129.826   7.4896  127.862   10.493  131.865   10.693   98.898   4.0628  100.434   4.0770 -1.535736 5.755714 
1 1 1    7    4    8 o  116.120   2.9085  176.190   8.8199  163.834   12.049  190.455   12.946  111.934   4.1219  120.686   4.1075 -8.752243 5.819044 
1 1 1    7    4    9 o  166.508   3.1681  362.406   13.776  363.939   19.548  360.893   19.417  166.771   4.4884  166.073   4.4770 0.6983490 6.339507 
1 1 1    7    4   10 o   80.895   2.9844   85.550   6.3049   88.180   8.8964   82.896   8.9368   81.978   4.1692   79.462   4.3228 2.516083 6.005753 
1 1 1    7    4   11 o  149.384   3.0859  291.843   12.039  287.135   16.831  296.775   17.226  148.059   4.3530  150.521   4.3822 -2.461655 6.176755 
1 1 1    7    4   12 o  231.449   3.7067  701.393   22.405  709.185   32.021  693.920   31.360  232.407   5.2758  229.905   5.2231 2.502258 7.423961 
1 1 1    7    4   13 f  191.512   3.4000  480.168   17.005  488.671   24.394  472.131   23.717  192.941   4.8413  189.658   4.7885 3.282471 6.809415 
1 1 1    7    4   14 f   82.220   2.9928   88.469   6.4261   95.914   9.3553   81.818   8.8421   85.519   4.1889   78.860   4.3098 6.659538 6.010063 
1 1 1    7    4   16 o   68.258   3.2112   61.024   5.7242   57.420   7.7992   65.232   8.4278   65.956   4.5558   70.310   4.6155 -4.353767 6.485246 
1 1 1    7    4   17 o   31.753   4.4557   13.503   3.5931   11.990   4.9171   15.237   5.2634   29.536   6.5468   33.427   6.2595 -3.891073 9.057731 
1 1 1    7    4   18 o   86.006   4.5190   97.563   10.114   0.0000   0.0000   97.563   10.114  ?   ?    86.006   4.5190 0.000000 4.518990 
1 1 1    7    4   19 o  130.778   3.2155  224.303   10.982  238.339   15.956  211.670   15.138  134.515   4.5422  126.759   4.5729 7.756317 6.445380 
1 1 1    7    4   20 o   44.973   3.9225   26.814   4.5609   23.765   5.9879   31.027   7.0388   41.976   5.6022   48.025   5.7251 -6.049259 8.010078 
1 1 1    7    4   21 o  125.881   3.1853  208.266   10.472  206.940   14.492  209.713   15.147  125.099   4.4360  125.872   4.6080 -0.7729645 6.396197 
1 1 1    7    4   22 o   63.628   3.4170   53.553   5.6571   65.410   8.1136   42.336   7.8918   70.035   4.4594   55.967   5.4693 14.06768 7.056854 
1 1 1    7    4   23 o   64.297   3.3509   54.785   5.6071   60.754   8.0459   49.149   7.8181   67.290   4.6063   60.341   5.0065 6.948593 6.803182 
1 1 1    7    4   24 o   33.816   4.6974   15.641   4.0363   15.599   5.2723   15.700   6.2739   33.207   6.3104   32.878   7.4761 0.3292236 9.783288 
1 1 1    7    4   25 o   64.510   3.5003   55.636   5.8750   48.331   7.8256   65.070   8.8935   59.339   5.0994   68.988   4.9696 -9.649345 7.120462 
1 1 1    7    4   26 o   87.623   3.3941  102.678   7.7666  113.994   11.179   92.119   10.798   91.232   4.7081   81.671   5.0881 9.561569 6.932157 
1 1 1    7    4   27 o   89.292   5.0527  111.057   11.734   0.0000   0.0000  111.057   11.734  ?   ?    89.292   5.0527 0.000000 5.052719 
1 1 1    7    5    0 o  197.600   3.2511  510.110   16.777  507.935   23.666  512.308   23.786  197.128   4.5971  197.974   4.6007 -0.8464355 6.503829 
1 1 1    7    5    1 o  402.335   5.3092  2116.66   55.784  2197.68   82.268  2047.71   75.897  409.646   7.6901  395.472   7.3488 14.17401 10.63681 
1 1 1    7    5    2 o   39.600   3.4514   20.645   3.5336   16.852   4.9211   24.682   5.0772   35.483   5.4877   43.213   4.5682 -7.729755 7.140270 
1 1 1    7    5    3 o  184.742   3.1952  445.896   15.416  455.825   22.195  436.642   21.428  186.735   4.5512  182.766   4.4894 3.968857 6.392803 
1 1 1    7    5    4 o  101.385   2.7951  134.279   7.4006  136.503   10.471  132.059   10.461  102.199   3.9232  100.521   3.9850 1.678909 5.592153 
1 1 1    7    5    5 o  124.536   4.0237  202.719   13.086  202.719   13.086   0.0000   0.0000  124.536   4.0237  ?   ?  0.000000 4.023691 
1 1 1    7    5    6 o  272.477   5.6797  971.643   40.416   0.0000   0.0000  971.643   40.416  ?   ?   272.477   5.6797 0.000000 5.679672 
1 1 1    7    5    7 o  361.137   4.9136  1706.38   46.341  1661.05   63.479  1758.10   67.809  355.978   6.8283  366.175   7.0909 -10.19656 9.844104 
1 1 1    7    5    8 o  153.990   3.0983  309.939   12.460  317.984   17.868  302.326   17.383  155.898   4.3889  152.012   4.3788 3.886154 6.199657 
1 1 1    7    5    9 o  124.922   2.9533  203.997   9.6348  192.144   13.139  217.787   14.171  121.173   4.1519  129.001   4.2065 -7.828827 5.910395 
1 1 1    7    5   10 o  178.294   3.2623  415.776   15.190  409.902   21.170  422.010   21.807  176.886   4.5828  179.471   4.6528 -2.584457 6.530736 
1 1 1    7    5   11 o  203.799   3.4744  543.583   18.492  555.499   26.534  532.330   25.785  205.781   4.9374  201.450   4.9013 4.330399 6.957040 
1 1 1    7    5   12 o   97.793   2.9502  125.116   7.5346  127.378   10.602  122.808   10.709   98.583   4.1182   96.788   4.2369 1.795174 5.908536 
1 1 1    7    5   15 o   34.431   4.0788   15.769   3.5963   16.566   5.0206   14.929   5.1539   35.019   5.6848   33.110   6.1880 1.908718 8.402835 
1 1 1    7    5   16 o  120.740   3.0585  190.910   9.6440  188.849   13.485  193.068   13.798  119.915   4.3061  121.239   4.3579 -1.323502 6.126464 
1 1 1    7    5   17 o   20.700   5.6978   5.8320   3.1774   5.0947   4.3209   6.7002   4.6886   20.288   6.8605   22.585   7.1178 -2.297197 9.885803 
1 1 1    7    5   18 o  158.800   4.6208  332.089   19.163  332.089   19.163   0.0000   0.0000  158.800   4.6208  ?   ?  0.000000 4.620781 
1 1 1    7    5   19 o  112.021   3.1630  164.613   9.2533  165.598   12.841  163.549   13.346  112.118   4.3855  111.376   4.5886 0.7420273 6.347264 
1 1 1    7    5   20 o  149.399   3.3280  293.290   12.985  296.038   18.090  290.369   18.649  149.659   4.6285  148.143   4.8203 1.515579 6.682704 
1 1 1    7    5   21 o  182.890   3.5245  440.896   16.834  448.366   23.939  433.588   23.676  183.568   4.9937  180.498   5.0228 3.070313 7.082737 
1 1 1    7    5   22 o   61.286   3.4021   49.750   5.4237   57.378   7.6553   42.063   7.6853   65.493   4.5032   55.744   5.3448 9.748707 6.988953 
1 1 1    7    5   23 o   38.385   4.3905   19.927   4.3220   14.955   5.6844   26.739   6.6539   32.360   6.9349   43.970   5.9472 -11.60945 9.135772 
1 1 1    7    5   24 o   26.664   5.3643   10.006   3.6059   6.1055   4.6200   16.085   5.7681   21.167   7.0942   33.390   6.8448 -12.22330 9.857982 
1 1 1    7    5   25 o   39.483   4.4377   21.354   4.4965   19.100   6.0351   24.165   6.7412   36.322   6.6057   41.006   6.5127 -4.683681 9.276374 
1 1 1    7    5   26 o   57.126   5.5789   45.947   8.2167   0.0000   0.0000   45.947   8.2167  ?   ?    57.126   5.5789 0.000000 5.578926 
1 1 1    7    5   28 o   41.674   4.6994   24.496   5.0251   29.119   7.3354   20.408   6.8980   44.016   6.5837   35.958   7.5844 8.057953 10.04328 
1 1 1    7    6    0 o  398.148   5.2490  2072.95   54.578  2074.78   77.285  2071.12   77.085  398.031   7.4351  397.681   7.4223 0.3495178 10.50577 
1 1 1    7    6    1 o  174.232   3.0953  396.597   14.084  392.549   19.708  400.822   20.134  173.296   4.3548  175.111   4.4027 -1.814713 6.192592 
1 1 1    7    6    2 o  186.531   3.2076  454.587   15.625  463.133   22.376  446.454   21.828  188.220   4.5522  184.801   4.5229 3.418991 6.417108 
1 1 1    7    6    3 o  400.307   5.3002  2095.98   55.409  2107.65   78.768  2084.56   77.958  401.076   7.5202  398.879   7.4838 2.196228 10.60949 
1 1 1    7    6    4 f  590.942   7.4544  4576.52  115.041  4515.37  159.889  4642.15  165.649  585.954   10.449  594.030   10.678 -8.075378 14.93961 
1 1 1    7    6    5 o  111.987   4.0926  163.958   11.969   0.0000   0.0000  163.958   11.969  ?   ?   111.987   4.0926 0.000000 4.092598 
1 1 1    7    6    6 o  202.974   3.3982  538.487   18.013  566.165   26.344  514.185   24.686  208.018   4.8494  198.245   4.7681 9.772369 6.800815 
1 1 1    7    6    7 o  251.180   3.8294  825.094   25.119  796.209   34.198  858.937   37.017  246.570   5.3109  256.065   5.5355 -9.496017 7.671183 
1 1 1    7    6    8 o  161.252   3.1387  339.954   13.218  347.104   18.779  332.934   18.607  162.838   4.4159  159.475   4.4678 3.363129 6.281845 
1 1 1    7    6    9 o   90.476   2.9411  107.033   6.9493  113.430   9.9283  100.888   9.7303   93.083   4.0842   87.777   4.2447 5.305901 5.890529 
1 1 1    7    6   10 o   43.192   5.0814   24.810   5.6221   24.810   5.6221   0.0000   0.0000   43.192   5.0814  ?   ?  0.000000 5.081419 
1 1 1    7    6   11 o  105.929   2.9427  146.795   8.1405  157.852   11.687  136.375   11.345  109.751   4.0776  101.995   4.2594 7.755943 5.896523 
1 1 1    7    6   13 o   71.333   3.1726   66.620   5.9101   66.233   7.9742   67.091   8.8035   70.915   4.3265   71.312   4.7544 -0.3969879 6.428306 
1 1 1    7    6   14 f  141.179   3.1496  260.997   11.612  260.629   16.144  261.392   16.715  140.892   4.3877  141.071   4.5371 -0.1793518 6.311696 
1 1 1    7    6   15 o   32.046   4.4575   13.745   3.6294   12.633   4.9088   15.086   5.3904   30.359   6.3934   33.232   6.4437 -2.872526 9.077318 
1 1 1    7    6   16 o  118.735   3.0881  184.670   9.5755  203.574   13.886  167.533   13.222  124.485   4.2715  112.895   4.4845 11.59066 6.193281 
1 1 1    7    6   17 o   97.445   3.1076  124.443   7.9083  114.885   10.576  136.566   11.911   93.467   4.3327  101.881   4.4767 -8.414192 6.230037 
1 1 1    7    6   18 o  149.432   3.2429  292.924   12.655  299.516   17.867  286.286   17.927  150.771   4.5377  147.368   4.6582 3.403000 6.503035 
1 1 1    7    6   19 o   39.137   5.7016   20.746   5.6562   9.5171   12.499   23.637   6.3429   30.000   11.458   41.753   5.9885 -11.75308 12.92864 
1 1 1    7    6   20 o   37.926   4.3312   19.257   4.2129   14.703   5.3793   26.481   6.7751   32.542   6.5564   44.114   6.0395 -11.57241 8.914099 
1 1 1    7    6   21 o  159.066   3.4022  333.855   14.133  350.359   20.314  318.374   19.674  162.118   4.7982  154.489   4.8765 7.629028 6.841269 
1 1 1    7    6   22 o   73.749   3.3163   71.896   6.3872   72.183   8.7247   71.565   9.3761   73.360   4.5769   72.878   4.9558 0.4810257 6.745959 
1 1 1    7    6   23 o   84.905   3.2635   95.521   7.2361   90.024   9.8093  102.083   10.718   81.715   4.6155   86.959   4.7374 -5.243851 6.614077 
1 1 1    7    6   24 o   42.477   4.0849   24.450   4.4755   30.163   6.3536   18.825   6.3053   46.668   5.3076   35.986   6.9610 10.68196 8.753654 
1 1 1    7    6   25 o   70.131   3.5046   65.908   6.4186   71.374   9.0454   60.365   9.1094   72.014   4.8377   65.834   5.3446 6.180374 7.208906 
1 1 1    7    7    0 o  183.465   3.1443  439.774   15.065  445.700   21.443  433.998   21.171  184.643   4.4469  182.202   4.4493 2.440140 6.290548 
1 1 1    7    7    1 o  166.143   3.0359  360.642   13.172  377.593   19.105  345.284   18.185  169.953   4.3046  162.520   4.2847 7.432770 6.073528 
1 1 1    7    7    2 o  175.783   3.1182  403.738   14.314  404.400   20.168  403.067   20.320  175.872   4.3910  175.579   4.4316 0.2922211 6.238599 
1 1 1    7    7    3 o  354.449   4.8080  1643.21   44.506  1656.68   63.363  1630.09   62.526  355.600   6.8231  352.741   6.7875 2.858704 9.624165 
1 1 1    7    7    4 o  182.153   3.2171  433.608   15.303  439.617   21.706  427.668   21.580  183.335   4.5335  180.824   4.5698 2.510986 6.437027 
1 1 1    7    7    5 o   89.284   2.9169  104.173   6.8012  111.987   9.6893   96.584   9.5489   92.539   4.0094   85.931   4.2551 6.607422 5.846436 
1 1 1    7    7    6 o  121.744   4.0759  193.896   12.959  193.896   12.959   0.0000   0.0000  121.744   4.0759  ?   ?  0.000000 4.075910 
1 1 1    7    7    7 o  140.327   4.3370  257.774   15.894   0.0000   0.0000  257.774   15.894  ?   ?   140.327   4.3370 0.000000 4.336985 
1 1 1    7    7    8 o  174.747   3.2333  399.402   14.756  391.514   20.328  408.188   21.453  172.878   4.5025  176.501   4.6541 -3.623306 6.475635 
1 1 1    7    7    9 o   61.722   3.1153   49.963   5.0053   47.570   6.7371   52.911   7.4779   60.098   4.3215   63.371   4.5488 -3.273003 6.274248 
1 1 1    7    7   10 o   49.064   3.4429   31.669   4.3835   27.940   5.7159   36.994   6.8303   45.888   4.8429   52.849   5.0087 -6.960987 6.967080 
1 1 1    7    7   12 o  216.195   3.6034  612.398   20.345  602.547   27.909  623.570   29.720  214.116   4.9912  217.751   5.2264 -3.634933 7.226805 
1 1 1    7    7   13 o   47.337   3.5395   29.525   4.3439   30.761   5.8144   27.965   6.5350   48.164   4.6818   45.745   5.5863 2.418804 7.288776 
1 1 1    7    7   14 o  145.090   3.1554  275.713   11.956  272.507   16.453  279.301   17.404  144.043   4.3739  145.788   4.5712 -1.745361 6.326657 
1 1 1    7    7   15 o   91.020   3.0753  108.514   7.3100  105.225   9.9155  112.429   10.819   89.506   4.2420   92.488   4.4794 -2.981781 6.169233 
1 1 1    7    7   16 o   63.060   3.3163   52.276   5.4421   47.356   7.2698   58.549   8.2080   59.801   4.6927   66.520   4.7562 -6.719387 6.681566 
1 1 1    7    7   17 o   46.706   3.7182   28.832   4.4977   24.703   5.8715   34.696   6.9970   42.911   5.3560   50.969   5.3358 -8.057590 7.560259 
1 1 1    7    7   18 o   61.722   3.5221   50.215   5.6538   55.488   7.7809   44.317   8.2292   64.678   4.6374   57.561   5.5429 7.117062 7.226954 
1 1 1    7    7   19 o  131.840   4.8553  230.294   16.717   0.0000   0.0000  230.294   16.717  ?   ?   131.840   4.8553 0.000000 4.855312 
1 1 1    7    7   20 o   95.401   3.2751  119.903   8.1596  108.286   10.674  136.237   12.656   90.183   4.5468  101.182   4.7898 -10.99872 6.604197 
1 1 1    7    7   21 o   36.625   4.2966   18.084   4.0315   17.117   5.3407   19.364   6.1466   35.095   6.0454   37.194   6.5683 -2.098801 8.926878 
1 1 1    7    7   22 o   24.993   5.5460   8.7864   3.5252   11.296   4.7504   5.7106   5.2593   28.114   6.5856   21.229   7.5470 6.885336 10.01638 
1 1 1    7    7   23 o   81.343   3.3506   87.989   7.1176   93.329   10.031   82.574   10.101   82.968   4.6483   77.803   4.9978 5.165398 6.825255 
1 1 1    7    7   25 o   37.762   4.8049   19.891   4.6311   17.418   6.5449   22.370   6.5537   33.764   7.6053   39.005   6.6738 -5.240707 10.11830 
1 1 1    7    7   26 o   44.109   4.3878   27.037   4.9873   35.567   7.6577   20.753   6.5722   49.375   6.0663   36.875   7.0822 12.50050 9.325160 
1 1 1    7    7   27 o   56.074   4.2103   43.626   6.1206   48.646   8.8710   39.066   8.4555   57.563   5.9888   51.071   6.4860 6.492725 8.828019 
1 1 1    7    8    0 o   81.475   2.7797   86.728   5.9144   96.495   8.5689   77.841   8.1736   85.919   3.8189   77.056   4.0763 8.863441 5.585692 
1 1 1    7    8    1 o   41.904   3.4451   23.105   3.7368   20.574   4.9844   26.352   5.6465   39.347   4.9610   44.612   4.9289 -5.264629 6.993232 
1 1 1    7    8    2 o  143.881   2.9564  270.512   11.109  265.165   15.341  276.406   16.108  142.403   4.1251  145.384   4.2425 -2.981140 5.917329 
1 1 1    7    8    3 o  258.529   3.8554  873.955   26.030  878.078   36.784  869.819   36.839  258.959   5.4392  257.734   5.4732 1.225098 7.716271 
1 1 1    7    8    4 o   28.446   6.4387   11.035   4.6717   11.035   4.6717   0.0000   0.0000   28.446   6.4387  ?   ?  0.000000 6.438696 
1 1 1    7    8    5 o   48.265   3.4325   30.617   4.2983   31.315   5.8567   29.801   6.3282   48.684   4.6635   47.412   5.1960 1.272301 6.981905 
1 1 1    7    8    6 o  252.288   3.8674  832.916   25.480  882.276   37.669  791.280   34.596  259.355   5.5615  245.650   5.3929 13.70564 7.746831 
1 1 1    7    8    7 o  234.735   3.7014  721.163   22.690  731.855   32.213  710.635   31.965  236.195   5.2224  232.738   5.2592 3.457108 7.411620 
1 1 1    7    8    8 o   62.659   3.1039   51.363   5.0791   49.455   6.8324   53.721   7.5936   61.281   4.2965   63.846   4.5848 -2.565186 6.283286 
1 1 1    7    8   11 o  141.544   3.1007  262.274   11.462  256.000   15.582  269.672   16.920  139.682   4.2715  143.322   4.5204 -3.639832 6.219316 
1 1 1    7    8   12 f   37.067   4.1037   18.245   3.9058   18.224   5.1738   18.273   5.9556   36.795   5.5574   36.669   6.4549 0.1261101 8.517689 
1 1 1    7    8   13 o   85.876   3.0568   96.572   6.8554  104.673   9.6665   88.375   9.7239   89.298   4.1451   81.882   4.5655 7.416626 6.166474 
1 1 1    7    8   14 o   19.992   5.9485   5.3469   3.3356   6.2823   4.4123   4.0994   5.0956   21.897   6.9053   19.880   7.3752 2.016567 10.10335 
1 1 1    7    8   15 o  165.040   3.3273  357.099   14.341  360.303   20.033  353.732   20.538  165.467   4.6360  163.906   4.7981 1.561005 6.671893 
1 1 1    7    8   16 o  139.906   3.2149  256.702   11.746  270.194   16.599  243.170   16.624  143.253   4.4371  135.836   4.6862 7.417175 6.453500 
1 1 1    7    8   17 o  156.279   3.3162  320.611   13.534  310.843   18.389  332.156   19.992  153.509   4.5870  158.598   4.8269 -5.089661 6.658800 
1 1 1    7    8   18 o   40.085   4.1072   21.404   4.2388   23.699   5.4674   17.947   6.7110   41.989   5.0900   35.884   7.4070 6.105701 8.987267 
1 1 1    7    8   19 o   20.632   6.8950   5.4971   4.3641   5.4971   4.3641   0.0000   0.0000   20.632   6.8950  ?   ?  0.000000 6.895035 
1 1 1    7    8   20 o   61.176   3.5407   49.638   5.6325   51.163   7.6017   47.782   8.3872   61.734   4.7516   59.383   5.4698 2.350590 7.245475 
1 1 1    7    8   21 o   47.638   3.7187   30.304   4.5897   24.111   5.8173   40.515   7.4700   41.911   5.4435   54.544   5.3116 -12.63263 7.605569 
1 1 1    7    8   22 o   34.465   4.5170   16.236   3.9677   16.454   5.3594   15.972   5.9021   34.044   6.2587   33.215   7.0238 0.8290634 9.407726 
1 1 1    7    8   24 o   36.187   4.7364   18.219   4.3686   14.499   5.8857   22.782   6.5191   30.932   7.3877   39.522   6.5452 -8.590330 9.870015 
1 1 1    7    8   25 o   57.077   4.0503   44.635   5.9981   57.767   9.3368   35.408   7.8268   63.581   5.6830   49.271   6.2214 14.30992 8.426295 
1 1 1    7    8   26 o   38.568   5.3505   21.492   5.2440   27.614   7.7133   16.230   7.1509   42.226   7.2562   31.162   8.5354 11.06323 11.20292 
1 1 1    7    9    0 f  165.480   3.0776  357.891   13.300  366.871   19.067  349.382   18.561  167.465   4.3597  163.426   4.3490 4.039597 6.158000 
1 1 1    7    9    1 o  195.772   3.2991  501.025   16.867  517.797   24.316  485.470   23.417  198.908   4.6810  192.601   4.6555 6.306839 6.601976 
1 1 1    7    9    2 o   27.114   4.7660   9.9070   3.2516   6.6779   4.3108   14.169   4.9525   22.478   6.7793   32.349   6.0856 -9.871222 9.110099 
1 1 1    7    9    3 o   92.719   2.8623  112.370   6.9307  112.518   9.6531  112.214   9.9570   92.734   3.9860   92.603   4.1173 0.1313248 5.730614 
1 1 1    7    9    4 o  221.261   3.5628  640.422   20.587  646.485   29.146  634.386   29.083  222.106   5.0248  220.012   5.0618 2.094055 7.132347 
1 1 1    7    9    5 o  109.544   2.8868  156.904   8.2584  157.322   11.451  156.453   11.922  109.621   3.9999  109.305   4.1764 0.3159943 5.782867 
1 1 1    7    9    6 o   66.234   3.0730   57.385   5.3155   49.900   7.0291   67.383   8.1236   61.551   4.4019   71.576   4.3668 -10.02523 6.200501 
1 1 1    7    9    7 o   19.442   5.6333   5.0687   3.0257   7.4886   4.0234   1.9188   4.5904   23.469   6.3917   17.075   6.8193 6.393894 9.346475 
1 1 1    7    9    9 o  166.885   3.2234  364.603   14.048  365.654   19.521  363.475   20.232  166.924   4.4781  166.393   4.6560 0.5316010 6.460023 
1 1 1    7    9   10 o  156.982   3.1945  322.676   13.096  321.259   18.132  324.222   18.935  156.435   4.4383  157.120   4.6148 -0.6855927 6.402679 
1 1 1    7    9   11 o   79.712   3.0764   83.196   6.4040   82.661   8.6643   83.840   9.5077   79.251   4.2013   79.757   4.5840 -0.5057297 6.218066 
1 1 1    7    9   12 f   81.649   3.1161   87.313   6.6443   94.183   9.2074   79.848   9.5977   84.701   4.1625   77.785   4.7475 6.915802 6.313887 
1 1 1    7    9   13 o   64.994   3.2867   55.495   5.5605   55.358   7.4193   55.670   8.3990   64.756   4.4135   64.839   4.9987 -0.8350372E-01 6.668308 
1 1 1    7    9   14 o   21.829   6.0084   6.4996   3.5333   9.3443   4.6688   2.6863   5.4055   26.055   6.7920   18.826   7.4372 7.229256 10.07192 
1 1 1    7    9   15 o   93.171   3.1347  113.820   7.6273  115.861   10.342  111.387   11.294   93.845   4.2198   91.811   4.7266 2.034630 6.336205 
1 1 1    7    9   16 o   99.653   3.2032  130.309   8.3363  141.368   11.570  118.368   12.022  103.599   4.2765   94.551   4.8853 9.047882 6.492652 
1 1 1    7    9   17 o   54.348   3.7191   39.054   5.2469   38.966   6.7994   39.184   8.2493   54.048   4.8696   53.921   5.9577 0.1260872 7.694590 
1 1 1    7    9   18 o  109.911   3.2164  158.952   9.2321  158.571   12.498  159.410   13.696  109.426   4.3734  109.563   4.7869 -0.1371536 6.483921 
1 1 1    7    9   19 o   16.620   5.9088   3.2747   3.2238   0.8620   4.1468   6.9606   5.1255   15.142   6.3126   22.774   7.4664 -7.631716 9.777273 
1 1 1    7    9   20 o   72.771   3.3551   70.070   6.3762   76.178   8.7279   63.079   9.3375   75.378   4.4535   68.201   5.2838 7.176903 6.910334 
1 1 1    7    9   21 o   27.856   5.2035   10.830   3.6461   11.502   4.8357   9.9461   5.5508   28.265   6.6604   26.166   7.6441 2.099195 10.13870 
1 1 1    7    9   23 o   26.717   5.4863   10.241   3.6998   13.066   5.1085   7.1245   5.3655   29.684   6.7433   22.309   7.6444 7.375637 10.19355 
1 1 1    7    9   24 o   43.149   4.6680   25.925   5.1763   33.574   7.6853   19.573   7.0031   48.038   6.2761   35.542   7.7623 12.49606 9.982150 
1 1 1    7    9   25 o   20.456   7.0318   6.1791   4.5415   14.035   6.7906  -0.1778   6.1086   29.115   8.4402   16.184   7.1967 12.93079 11.09182 
1 1 1    7    9   26 o   35.515   5.4168   18.407   4.8650   20.620   7.3266   16.663   6.5065   35.467   8.0893   31.965   7.8512 3.501528 11.27292 
1 1 1    7   10    0 o  182.199   4.6108  434.690   21.939   0.0000   0.0000  434.690   21.939  ?   ?   182.199   4.6108 0.000000 4.610848 
1 1 1    7   10    1 o  130.357   2.9129  222.154   9.9165  229.239   13.935  214.884   14.115  132.346   4.0317  128.121   4.2187 4.224762 5.835409 
1 1 1    7   10    2 o  247.695   3.7869  802.892   24.496  793.160   33.900  813.526   35.436  245.934   5.2782  249.037   5.4486 -3.102539 7.585946 
1 1 1    7   10    3 o  139.767   3.0039  255.470   10.964  248.754   14.883  263.441   16.213  137.823   4.1351  141.808   4.3780 -3.985367 6.022120 
1 1 1    7   10    4 o  100.012   2.9163  130.817   7.6169  137.486   10.623  123.760   10.927  102.460   3.9700   97.185   4.3055 5.274567 5.856492 
1 1 1    7   10    5 o  108.874   2.9226  155.056   8.3099  156.398   11.436  153.554   12.096  109.259   4.0079  108.236   4.2792 1.023056 5.863052 
1 1 1    7   10    8 o   50.734   3.3878   33.859   4.4628   39.992   6.2257   27.376   6.4007   55.035   4.3675   45.281   5.5275 9.754555 7.044762 
1 1 1    7   10    9 o   51.855   3.4368   35.382   4.6278   40.662   6.3610   29.444   6.7453   55.476   4.4275   46.952   5.6123 8.524002 7.148511 
1 1 1    7   10   10 o  147.324   3.1717  284.267   12.203  294.706   17.257  273.828   17.258  149.794   4.4115  144.358   4.5778 5.435715 6.357460 
1 1 1    7   10   11 o  127.956   3.0940  214.439   10.339  224.031   14.545  204.643   14.699  130.609   4.2642  124.787   4.5105 5.821724 6.207113 
1 1 1    7   10   12 o  110.708   3.0775  160.550   8.8975  162.497   12.215  158.350   12.986  111.223   4.2055  109.742   4.5310 1.480843 6.181954 
1 1 1    7   10   13 o  108.849   3.1470  155.279   8.9458  160.045   12.384  150.080   12.936  110.331   4.2980  106.781   4.6391 3.550232 6.324080 
1 1 1    7   10   14 o  121.682   3.1449  194.157   9.9937  200.359   13.919  187.558   14.358  123.380   4.3197  119.308   4.6082 4.071503 6.316300 
1 1 1    7   10   15 o  124.015   3.1918  201.810   10.337  180.804   13.420  232.459   16.210  117.128   4.3872  132.727   4.6766 -15.59869 6.412334 
1 1 1    7   10   16 o   95.726   3.2395  120.380   8.0985  115.466   10.752  126.823   12.312   93.513   4.4027   97.897   4.8157 -4.384369 6.524954 
1 1 1    7   10   17 o   45.754   3.9402   27.844   4.6622   28.560   6.1502   26.876   7.1486   46.037   5.2071   44.306   6.3606 1.730503 8.220174 
1 1 1    7   10   18 o   76.868   3.3793   77.997   6.7837   73.347   8.8483   84.628   10.566   74.067   4.5972   79.360   5.1255 -5.292542 6.885140 
1 1 1    7   10   19 o  101.797   3.3036  137.034   8.7824  141.331   12.061  132.184   12.813  102.834   4.4912   99.209   4.9455 3.625122 6.680463 
1 1 1    7   10   21 o   13.786   5.4922   1.5260   2.9709   4.4387   3.6563  -4.1331   5.0965   18.356   6.3095   13.012   6.0759 5.343268 8.759326 
1 1 1    7   10   22 o   82.417   3.3885   90.870   7.2932  101.719   10.241   79.705   10.389   86.260   4.5622   75.751   5.2848 10.50936 6.981595 
1 1 1    7   10   23 o   53.164   5.8611   40.427   8.0022   0.0000   0.0000   40.427   8.0022  ?   ?    53.164   5.8611 0.000000 5.861074 
1 1 1    7   10   24 o   37.792   5.0279   20.344   4.8391   22.108   7.1130   18.824   6.6026   37.641   7.4993   34.644   7.5141 2.997349 10.61612 
1 1 1    7   10   25 o   49.600   4.4461   34.505   5.6979   40.846   8.4106   29.125   7.7464   52.292   6.2847   43.370   7.0840 8.921673 9.469967 
1 1 1    7   11    0 o  179.209   3.2278  420.139   15.106  433.281   21.322  406.893   21.405  181.832   4.4902  176.185   4.6521 5.647278 6.465592 
1 1 1    7   11    1 o  164.767   3.1207  355.146   13.428  347.339   18.356  364.134   19.695  162.809   4.3173  166.670   4.5248 -3.860764 6.253997 
1 1 1    7   11    2 o   87.569   2.8755  100.297   6.5760  101.660   8.9936   98.732   9.6396   88.099   3.9090   86.796   4.2527 1.302429 5.776308 
1 1 1    7   11    3 o  123.657   2.9505  200.044   9.5283  201.476   13.042  198.406   13.954  123.998   4.0275  123.014   4.3437 0.9836578 5.923539 
1 1 1    7   11    4 o  130.650   2.9941  223.353   10.216  208.685   13.544  242.712   15.560  126.171   4.1104  136.034   4.3799 -9.862259 6.006583 
1 1 1    7   11    6 o   38.815   3.8089   19.934   3.8112   20.909   5.0884   18.689   5.7522   39.574   5.0377   37.175   6.1394 2.399811 7.941669 
1 1 1    7   11    7 o  196.333   3.4554  505.000   17.717  511.727   24.998  498.212   25.114  197.320   4.8510  194.673   4.9398 2.646378 6.923438 
1 1 1    7   11    8 o   80.961   3.0600   85.824   6.4699   81.475   8.6135   91.456   9.8007   78.676   4.2075   83.320   4.5211 -4.643158 6.176004 
1 1 1    7   11    9 o   80.790   3.0723   85.478   6.4821   92.644   9.2220   78.480   9.1132   83.896   4.2226   77.148   4.5433 6.747978 6.202593 
1 1 1    7   11   10 o  222.890   3.7407  651.678   21.774  692.051   31.847  616.242   29.837  229.156   5.3217  216.255   5.2831 12.90068 7.498768 
1 1 1    7   11   11 o  110.732   3.0926  160.642   8.9433  164.546   12.425  156.445   12.883  111.904   4.2516  109.070   4.5230 2.834183 6.207516 
1 1 1    7   11   12 o  114.400   3.1175  171.534   9.3138  160.989   12.495  184.720   13.972  110.637   4.3246  118.472   4.5159 -7.835495 6.252610 
1 1 1    7   11   13 o  152.058   3.3122  303.388   13.153  326.706   18.945  281.690   18.275  157.436   4.6079  146.133   4.7887 11.30287 6.645646 
1 1 1    7   11   14 o   59.464   3.5876   46.633   5.5452   44.911   7.2890   49.000   8.5437   58.112   4.8471   60.575   5.4594 -2.462624 7.300692 
1 1 1    7   11   15 o  126.287   3.2755  209.573   10.802  215.276   14.947  203.336   15.630  127.641   4.4839  123.934   4.8293 3.707100 6.589950 
1 1 1    7   11   16 o   23.640   6.0087   7.7767   3.7175   5.9437   4.7174   10.780   6.0384   21.438   7.1687   27.719   7.9370 -6.280495 10.69516 
1 1 1    7   11   17 o   50.356   3.7864   33.751   4.9429   35.948   6.4735   30.679   7.6546   51.672   4.8541   47.179   6.3761 4.493324 8.013594 
1 1 1    7   11   18 o   74.037   3.4012   72.545   6.5763   75.228   8.7862   69.127   9.9165   74.889   4.5136   71.389   5.3581 3.499420 7.005855 
1 1 1    7   11   20 o   70.428   4.6046   67.437   8.4224   67.437   8.4224   0.0000   0.0000   70.428   4.6046  ?   ?  0.000000 4.604594 
1 1 1    7   11   21 o   48.834   3.9728   32.366   5.0226   33.579   6.7764   30.887   7.4820   48.993   5.3851   46.389   6.3422 2.604652 8.320040 
1 1 1    7   11   22 o   16.549   6.0667   3.3875   3.4304   6.6992   4.8357   0.0328   4.8671   21.502   7.2577   15.038   6.5642 6.463676 9.785849 
1 1 1    7   11   23 o   42.850   6.9385   27.811   7.4991   0.0000   0.0000   27.811   7.4991  ?   ?    42.850   6.9385 0.000000 6.938519 
1 1 1    7   11   24 o   31.169   6.3196   14.768   4.9680   22.367   7.3666   8.4293   6.7284   37.249   7.8218   23.083   8.4911 14.16634 11.54467 
1 1 1    7   12    0 o  114.349   2.8845  171.062   8.6138  173.702   11.881  168.137   12.507  115.133   3.9515  113.245   4.2289 1.888245 5.787749 
1 1 1    7   12    1 o   72.246   2.9866   68.297   5.6348   65.645   7.4960   71.743   8.5440   70.649   4.0803   73.819   4.4529 -3.170135 6.039577 
1 1 1    7   12    2 o   40.574   3.5985   21.732   3.7734   23.155   5.0501   19.933   5.6776   41.736   4.7161   38.489   5.8311 3.246754 7.499597 
1 1 1    7   12    4 o  102.462   2.9990  137.411   8.0248  151.084   11.430  124.118   11.270  107.331   4.0777   97.243   4.4377 10.08792 6.026681 
1 1 1    7   12    5 o   66.876   3.0764   58.555   5.3729   59.164   7.3054   57.837   7.9297   67.017   4.1952   66.197   4.6158 0.8199615 6.237474 
1 1 1    7   12    6 o   81.875   3.0593   87.773   6.5414   96.983   9.1995   78.355   9.3032   85.969   4.0976   77.082   4.6432 8.887001 6.192710 
1 1 1    7   12    7 f   84.102   3.0518   92.625   6.7028   93.808   9.1109   91.229   9.8960   84.536   4.1269   83.193   4.5724 1.342880 6.159416 
1 1 1    7   12    8 o  132.363   3.1018  229.483   10.722  239.483   15.011  219.064   15.321  135.031   4.2567  129.093   4.5445 5.937500 6.226687 
1 1 1    7   12    9 o   75.678   3.1197   75.033   6.1657   74.881   8.2717   75.223   9.2492   75.382   4.2187   75.470   4.7165 -0.8713531E-01 6.327932 
1 1 1    7   12   10 o   63.786   3.3040   53.481   5.4849   56.378   7.4792   50.110   8.0677   65.331   4.4095   61.456   5.0721 3.874611 6.720893 
1 1 1    7   12   11 o  108.040   3.1475  153.038   8.8808  164.824   12.506  141.049   12.613  111.932   4.2784  103.471   4.6677 8.460457 6.331865 
1 1 1    7   12   12 o   77.132   3.2119   78.056   6.4698   80.957   8.8727   74.762   9.4544   78.278   4.3576   75.109   4.8459 3.169434 6.516962 
1 1 1    7   12   13 o   73.972   3.3294   71.867   6.4317   72.664   8.6411   70.876   9.6309   74.074   4.4881   73.009   5.0829 1.064941 6.780765 
1 1 1    7   12   14 o   85.346   3.2929   95.751   7.3392   97.154   9.9846   94.103   10.825   85.612   4.4814   84.115   4.9495 1.496834 6.676835 
1 1 1    7   12   15 o   78.566   3.3225   81.294   6.8171   86.390   9.2299   75.178   10.112   80.618   4.4006   74.923   5.2004 5.695374 6.812449 
1 1 1    7   12   16 o   32.126   4.8179   14.070   3.9175   12.149   4.8564   17.648   6.6287   29.357   6.5055   35.215   7.4409 -5.857893 9.883721 
1 1 1    7   12   18 o   52.656   3.6730   37.072   5.0191   35.794   6.6248   38.793   7.6899   51.224   5.0167   53.055   5.6364 -1.831375 7.545641 
1 1 1    7   12   19 o   24.484   5.6163   8.5639   3.5148   6.9866   4.5249   10.963   5.5810   22.138   6.9941   27.160   7.5800 -5.021963 10.31374 
1 1 1    7   12   20 o   56.136   3.8325   42.609   5.5849   40.733   7.3603   45.155   8.5744   54.062   5.2806   56.518   5.8961 -2.455505 7.915137 
1 1 1    7   12   21 o   28.341   5.6175   11.620   4.0109   12.456   5.3972   10.589   5.9941   28.577   7.2272   26.117   8.0185 2.460077 10.79486 
1 1 1    7   12   22 f   55.158   5.8345   44.078   8.2768   0.0000   0.0000   44.078   8.2768  ?   ?    55.158   5.8345 0.000000 5.834534 
1 1 1    7   12   23 o   51.143   4.4034   36.652   5.8239   44.288   8.6544   30.332   7.8734   54.531   6.1866   44.270   7.0463 10.26089 9.376811 
1 1 1    7   13    0 o  116.288   2.9097  176.967   8.8363  174.543   12.099  179.738   12.936  115.374   4.0155  117.051   4.2319 -1.676987 5.833783 
1 1 1    7   13    3 o   65.456   3.0539   56.098   5.2203   49.610   6.8371   65.167   8.0839   61.325   4.2963   70.307   4.4254 -8.982109 6.167798 
1 1 1    7   13    4 o   28.943   4.6643   11.284   3.4057   11.119   4.5502   11.493   5.1356   28.467   6.2885   28.892   6.9011 -0.4256191 9.336497 
1 1 1    7   13    5 o   61.554   3.2302   49.771   5.1743   49.229   6.8880   50.473   7.8390   61.068   4.3474   61.749   4.9014 -0.6810837 6.551620 
1 1 1    7   13    6 o   46.013   3.6861   27.944   4.3922   27.180   5.7379   29.026   6.8259   45.180   4.9437   46.558   5.7352 -1.377872 7.571832 
1 1 1    7   13    7 o   96.090   3.0970  120.963   7.7717  119.962   10.599  122.127   11.430   95.554   4.2473   96.370   4.5415 -0.8158798 6.218097 
1 1 1    7   13    8 o   98.585   3.1014  127.350   7.9847  136.147   11.217  118.314   11.369  101.783   4.2199   94.827   4.5908 6.955521 6.235599 
1 1 1    7   13    9 o   86.427   3.1516   97.919   7.1134  104.944   9.8564   90.282   10.276   89.334   4.2248   82.643   4.7819 6.690796 6.380855 
1 1 1    7   13   10 o  108.872   3.1073  155.438   8.8348  160.919   12.332  149.658   12.664  110.566   4.2707  106.569   4.5503 3.996773 6.240521 
1 1 1    7   13   11 o  107.134   3.2065  150.624   8.9714  161.834   12.750  139.632   12.626  110.803   4.4061  102.856   4.7004 7.947327 6.442694 
1 1 1    7   13   12 o   13.944   5.6017   1.2415   3.1175  -0.5745   3.7695   5.1721   5.5456   13.326   5.7977   21.309   7.7284 -7.983201 9.661294 
1 1 1    7   13   13 o   47.724   3.7947   30.210   4.6903   25.350   5.9943   37.885   7.5325   43.321   5.4167   53.058   5.5168 -9.737103 7.731504 
1 1 1    7   13   14 o   61.238   3.4376   49.605   5.4753   49.924   7.2859   49.191   8.2993   61.128   4.5977   60.448   5.3112 0.6799927 7.024786 
1 1 1    7   13   15 f   26.314   6.7959   9.8262   4.7028   7.8912   5.0765   21.536   12.488   23.841   7.3892   37.603   11.579 -13.76169 13.73558 
1 1 1    7   13   17 o   74.658   3.4117   74.036   6.6519   73.292   8.8683   74.992   10.058   73.625   4.6360   74.135   5.2287 -0.5100937 6.987943 
1 1 1    7   13   18 o   44.660   3.9676   26.983   4.5793   26.423   5.9632   27.788   7.1493   43.586   5.3513   44.167   6.3834 -0.5815773 8.329702 
1 1 1    7   13   19 o   72.150   3.5203   69.801   6.6330   82.361   9.4230   57.464   9.3387   77.480   4.6789   63.965   5.6485 13.51548 7.334705 
1 1 1    7   13   20 o   20.228   6.3431   5.9430   3.7286   14.648   5.2661  -2.8072   5.2799   31.339   6.6408   13.799   6.3525 17.53981 9.189872 
1 1 1    7   13   21 o   31.970   7.9998   16.431   6.6628   0.0000   0.0000   16.431   6.6628  ?   ?    31.970   7.9998 0.000000 7.999820 
1 1 1    7   13   22 o   41.992   5.0937   25.374   5.4716   28.618   7.9833   22.499   7.5141   42.553   7.4556   37.142   7.9843 5.410900 10.92412 
1 1 1    7   14    1 o   98.442   2.9070  126.870   7.4734  123.841   10.072  130.582   11.148   97.151   3.9698   99.720   4.2806 -2.569740 5.838093 
1 1 1    7   14    2 o  128.095   3.0398  214.882   10.169  214.615   13.984  215.183   14.813  127.848   4.1884  127.975   4.4324 -0.1266632 6.098228 
1 1 1    7   14    3 o  118.036   3.0517  182.479   9.4069  187.690   13.086  176.907   13.532  119.549   4.1914  116.019   4.4663 3.529800 6.125000 
1 1 1    7   14    4 o   59.445   3.2495   46.442   5.0255   51.898   6.9102   40.317   7.3220   62.713   4.2443   55.087   5.1494 7.626102 6.673079 
1 1 1    7   14    5 o   19.779   5.7253   5.2745   3.1266   6.2660   4.1180   3.9248   4.8045   21.708   6.6431   19.367   7.1661 2.341158 9.771550 
1 1 1    7   14    6 o   76.662   3.1131   77.015   6.2326   74.411   8.3194   80.345   9.4095   75.121   4.2582   77.998   4.6403 -2.877403 6.298005 
1 1 1    7   14    7 o  121.939   3.1296  194.912   9.9662  209.259   14.221  181.064   13.971  126.126   4.3175  117.272   4.5619 8.854591 6.281034 
1 1 1    7   14    8 o   62.556   3.3916   51.504   5.5200   57.303   7.6179   45.094   8.0096   65.812   4.4587   58.170   5.3319 7.642460 6.950450 
1 1 1    7   14    9 o   65.569   3.4052   56.601   5.8108   58.113   8.0197   54.930   8.4312   66.206   4.6683   64.272   5.0642 1.934723 6.887560 
1 1 1    7   14   10 o   27.498   5.5434   10.383   3.8433   17.222   5.2185   2.2769   5.6816   35.556   5.8215   18.715   7.5468 16.84054 9.531232 
1 1 1    7   14   11 o   87.644   3.2633  100.963   7.4691   99.768   10.045  102.440   11.170   86.771   4.4478   87.795   4.8912 -1.023987 6.611149 
1 1 1    7   14   12 o   72.659   3.3112   69.500   6.2831   66.856   8.3279   72.993   9.5730   70.879   4.5227   73.926   4.9877 -3.046753 6.732920 
1 1 1    7   14   13 o  125.855   3.2472  208.865   10.673  200.920   14.276  218.934   16.070  122.914   4.4474  128.112   4.8033 -5.198509 6.546025 
1 1 1    7   14   15 o   70.972   3.3992   66.769   6.3003   77.300   8.7429   55.392   9.0869   75.850   4.4330   63.661   5.5204 12.18893 7.079977 
1 1 1    7   14   16 o   33.682   4.7095   15.588   4.0293   16.764   5.2084   13.835   6.3588   34.454   6.0069   30.530   7.9109 3.923424 9.933082 
1 1 1    7   14   17 o   15.757   5.8881   2.7968   3.2595   2.9284   4.0228   2.5452   5.5618   16.775   6.4768   18.101   7.4044 -1.325596 9.837379 
1 1 1    7   14   18 o   31.475   5.3356   14.066   4.2291   12.091   5.3491   17.360   6.9069   28.299   7.2158   33.566   7.9939 -5.266827 10.76891 
1 1 1    7   14   19 o   41.816   4.3872   24.185   4.7196   23.222   6.3775   25.351   7.0175   39.811   6.3473   41.361   6.7281 -1.550022 9.249610 
1 1 1    7   14   20 o   26.653   6.5301   10.850   4.5095   11.209   6.7722   10.564   6.0445   26.121   8.5832   25.589   8.0836 0.5321407 11.79048 
1 1 1    7   14   21 o   14.336   6.5290  -1.5297   5.3823   2.9719   6.2055 -15.2009   10.814   18.168   7.6575   15.430   7.5968 2.738365 10.78649 
1 1 1    7   15    0 o  167.339   3.2423  366.936   14.169  368.654   19.584  365.048   20.526  167.463   4.4780  166.580   4.7183 0.8826294 6.504992 
1 1 1    7   15    1 o   79.493   3.0536   82.779   6.3393   81.813   8.4619   84.016   9.5706   78.818   4.1253   79.791   4.6126 -0.9730682 6.188262 
1 1 1    7   15    2 o   83.200   3.0750   90.691   6.6813  101.782   9.3026   78.874   9.6022   88.034   4.0463   77.264   4.7823 10.76959 6.264445 
1 1 1    7   15    3 o   56.362   3.4099   41.807   4.9954   46.564   6.8098   36.265   7.3502   59.342   4.4260   52.136   5.4804 7.206047 7.044497 
1 1 1    7   15    4 o   25.860   5.2768   9.1406   3.4430   11.896   4.4970   5.2372   5.3522   29.454   6.0488   21.317   7.6097 8.137548 9.720881 
1 1 1    7   15    5 o   35.389   4.3291   16.720   3.9176   12.416   4.9070   24.287   6.5058   30.023   6.4507   42.401   6.0466 -12.37792 8.841567 
1 1 1    7   15    6 o   28.706   4.9905   11.185   3.6054   13.352   4.8338   8.4680   5.4128   31.190   6.1529   25.043   7.6064 6.147024 9.783446 
1 1 1    7   15    7 o   21.696   5.7249   6.4682   3.2909   7.7559   4.1825   4.3754   5.3321   23.753   6.5367   20.327   7.5437 3.426752 9.981806 
1 1 1    7   15    8 o  100.591   3.1697  132.835   8.3267  128.075   11.054  139.078   12.661   98.552   4.2949  102.592   4.7254 -4.040489 6.385602 
1 1 1    7   15    9 f   74.771   3.3100   73.485   6.4632   78.460   8.8454   67.787   9.4669   76.939   4.4208   71.313   5.1173 5.626366 6.762461 
1 1 1    7   15   10 o   85.528   3.2598   96.233   7.2810   99.499   9.8805   92.351   10.771   86.601   4.3831   83.233   4.9780 3.368423 6.632592 
1 1 1    7   15   11 o   15.495   5.6668   2.6482   2.9905   1.5476   3.6275   4.9834   5.2837   15.051   6.0439   20.708   7.5386 -5.657073 9.662235 
1 1 1    7   15   13 o   17.378   6.0048   3.8005   3.3139   4.7485   4.0268   1.8111   5.8334   19.237   6.6209   18.157   7.5212 1.080698 10.02021 
1 1 1    7   15   14 o   54.393   3.6576   39.535   5.1653   38.180   6.9091   41.252   7.7776   52.901   5.0628   54.795   5.5098 -1.893959 7.482659 
1 1 1    7   15   15 o   17.889   6.1376   4.1835   3.4591   7.2365   4.5411  -0.0365   5.3390   22.512   6.9906   15.912   6.9111 6.600639 9.830166 
1 1 1    7   15   16 o   37.570   4.3865   19.373   4.2228   20.356   5.4860   17.943   6.6151   37.912   5.7187   34.605   7.5335 3.306843 9.458159 
1 1 1    7   15   17 o   46.924   3.9551   30.002   4.8015   29.984   6.3259   30.025   7.3748   46.137   5.3496   45.495   6.3828 0.6414337 8.328114 
1 1 1    7   15   18 f   54.672   3.8793   40.795   5.5027   46.070   7.7891   35.538   7.7751   57.093   5.2839   49.436   6.1557 7.657246 8.112487 
1 1 1    7   15   19 o   51.680   4.3725   37.228   5.8458   38.497   8.5379   36.108   8.0208   50.605   6.6192   49.205   6.3929 1.399220 9.202287 
1 1 1    7   15   20 o   11.750   5.4870  -2.8818   4.1582  -4.5270   5.5988  -0.8579   6.2098   13.063   6.1828   15.664   7.0862 -2.600580 9.404307 
1 1 1    7   16    0 o   93.416   3.0080  114.346   7.3382  122.931   10.225  105.226   10.538   96.723   4.0479   89.303   4.5334 7.419212 6.077552 
1 1 1    7   16    1 o  147.672   3.1943  285.918   12.319  282.767   16.723  289.656   18.214  146.595   4.3683  148.280   4.7037 -1.684921 6.419228 
1 1 1    7   16    2 o   98.886   3.0337  128.182   7.8343  129.447   10.697  126.719   11.506   99.209   4.1285   98.094   4.4916 1.115540 6.100796 
1 1 1    7   16    3 o   81.912   3.1141   87.994   6.6616   91.981   9.1366   83.469   9.7334   83.496   4.2036   79.421   4.7140 4.075119 6.315989 
1 1 1    7   16    4 f   76.460   3.1701   76.706   6.3299   81.489   8.5908   71.024   9.3625   78.556   4.2028   73.166   4.9286 5.390121 6.477259 
1 1 1    7   16    5 o   31.634   4.7357   13.497   3.7919   17.330   4.9960   8.2880   5.8239   35.755   5.5289   24.960   7.9401 10.79506 9.675365 
1 1 1    7   16    6 o   61.850   3.4805   50.446   5.5989   55.969   7.6526   44.083   8.2132   64.943   4.5408   57.356   5.5528 7.586777 7.173001 
1 1 1    7   16    7 o   11.736   5.1246  -0.5661   2.9689  -0.3088   3.6842  -1.0429   5.0142   13.386   5.7775   15.102   6.6254 -1.715923 8.790636 
1 1 1    7   16    8 o   54.262   3.6217   38.972   5.1027   39.486   6.6235   38.222   8.0034   54.369   4.7115   53.160   5.8625 1.209003 7.521083 
1 1 1    7   16    9 o   33.069   4.4930   14.773   3.7797   10.689   4.6831   22.405   6.4017   27.581   6.5915   40.328   6.2832 -12.74647 9.106391 
1 1 1    7   16   11 o  103.587   6.3137  147.122   16.998   0.0000   0.0000  147.122   16.998  ?   ?   103.587   6.3137 0.000000 6.313690 
1 1 1    7   16   12 o   94.972   3.3114  119.516   8.2130  111.017   10.889  130.731   12.508   90.810   4.6067   98.502   4.8625 -7.691788 6.698194 
1 1 1    7   16   13 o   49.388   3.8475   32.771   4.9232   38.894   6.7672   25.885   7.1758   53.378   4.9096   42.666   6.6576 10.71260 8.272076 
1 1 1    7   16   14 o   12.927   5.4138   0.6478   3.0699   0.3144   3.8622   1.2198   5.0589   13.941   5.9645   16.424   6.9177 -2.482520 9.133933 
1 1 1    7   16   15 o   75.700   3.4457   76.774   6.8118   80.763   9.5098   72.570   9.7618   76.627   4.7760   72.279   5.2064 4.347389 7.065221 
1 1 1    7   16   16 o   31.141   5.0705   13.760   3.9817   17.503   5.4046   9.3182   5.8883   34.571   6.2146   24.633   7.9991 9.938677 10.12954 
1 1 1    7   16   17 o   33.335   5.2676   15.953   4.4333   15.126   5.9649   16.975   6.6266   31.122   7.4400   32.723   7.8541 -1.601133 10.81853 
1 1 1    7   16   18 o   51.377   4.3411   36.877   5.7700   41.288   8.3673   32.878   7.9673   52.678   6.2009   46.437   6.7689 6.241192 9.179829 
1 1 1    7   16   19 o   44.474   5.1374   28.664   5.8571   41.429   8.6359   17.790   7.9703   52.114   6.4857   31.476   9.1496 20.63853 11.21515 
1 1 1    7   17    0 o   72.140   3.1342   68.276   5.9046   65.418   7.9220   71.848   8.8567   70.333   4.3341   73.657   4.6278 -3.324196 6.340484 
1 1 1    7   17    1 o   58.157   3.2928   44.543   4.9805   44.171   6.6563   45.017   7.5073   57.710   4.4510   58.149   4.9921 -0.4389534 6.688172 
1 1 1    7   17    2 o   61.556   3.2928   49.897   5.2742   49.589   7.0691   50.283   7.9212   61.152   4.4572   61.466   4.9775 -0.3137131 6.681426 
1 1 1    7   17    3 o   69.789   3.2379   63.973   5.9013   65.163   7.8712   62.446   8.9180   70.147   4.3177   68.494   5.0206 1.653244 6.621845 
1 1 1    7   17    4 o   66.248   3.3796   57.853   5.8276   71.326   8.1734   43.922   8.3112   73.378   4.2838   57.186   5.6386 16.19249 7.081275 
1 1 1    7   17    5 o   38.423   4.2006   19.728   4.1463   19.755   5.4109   19.689   6.4535   38.119   5.6025   37.725   6.8007 0.3948479 8.811213 
1 1 1    7   17    6 o   84.018   3.2478   92.910   7.1261   91.329   9.4046   95.043   10.920   82.928   4.3578   84.389   4.9770 -1.460892 6.615215 
1 1 1    7   17    7 o   11.924   5.2294  -0.6614   3.1215   1.2913   3.8732  -4.2797   5.2724   15.157   6.1873   13.461   6.2499 1.696594 8.794503 
1 1 1    7   17   10 o   59.165   3.6256   46.678   5.5750   51.195   7.4472   40.919   8.4085   61.563   4.6668   54.393   6.0204 7.169907 7.617374 
1 1 1    7   17   11 o   91.458   3.2850  111.021   7.8461  115.227   10.862  106.430   11.346   92.522   4.4952   88.534   4.9269 3.988358 6.669452 
1 1 1    7   17   12 o  102.758   3.3500  140.638   8.9898  146.003   12.520  134.930   12.916  103.785   4.6194   99.483   4.9714 4.301453 6.786337 
1 1 1    7   17   13 o   33.473   4.6509   15.535   3.9558   14.710   5.1216   16.755   6.2279   31.783   6.3920   33.480   7.3265 -1.697428 9.722909 
1 1 1    7   17   14 o   14.714   5.7815   2.0743   3.2502   2.5708   4.1377   1.2746   5.2520   16.351   6.4919   16.497   7.0039 -0.1461277 9.549805 
1 1 1    7   17   15 o   42.079   4.3945   24.544   4.7579   27.356   6.4514   21.191   7.0451   43.547   5.8183   37.095   7.5296 6.452164 9.515657 
1 1 1    7   17   16 f   18.037   6.7229   4.2622   4.2439   1.8669   5.7216   7.1917   6.3276   17.146   7.2956   22.071   8.2125 -4.924603 10.98503 
1 1 1    7   17   17 o   29.325   6.6658   13.398   4.9891   22.570   6.9217   3.4796   7.1978   37.770   7.2813   19.240   8.1847 18.52960 10.95472 
1 1 1    7   17   18 o   12.602   5.7397  -1.4152   4.1600   0.7928   5.9506  -3.5258   5.8180   16.270   7.1751   13.737   6.4393 2.532517 9.640859 
1 1 1    7   18    0 o  131.723   3.2177  228.005   11.069  233.823   15.408  221.799   15.912  133.015   4.4355  129.452   4.7068 3.562576 6.467424 
1 1 1    7   18    1 o   47.741   3.7819   30.220   4.6765   35.187   6.4101   24.568   6.8378   51.304   4.8416   42.388   6.3743 8.916004 8.004551 
1 1 1    7   18    2 o  159.165   3.3684  333.424   14.001  358.843   20.181  309.832   19.442  164.510   4.6973  152.775   4.8730 11.73532 6.768348 
1 1 1    7   18    3 o   77.325   3.2610   78.712   6.5850   80.600   8.8844   76.410   9.8095   77.874   4.3865   75.619   4.9954 2.254829 6.647956 
1 1 1    7   18    4 o   13.961   5.6027   1.3145   3.1150   4.2500   4.0726  -2.8242   4.8357   18.785   6.6452   13.556   6.1796 5.228739 9.074463 
1 1 1    7   18    5 o   65.923   3.4169   57.546   5.8624   53.999   7.6393   62.627   9.1432   63.480   4.6403   68.182   5.1735 -4.702469 6.949610 
1 1 1    7   18    6 o   38.866   8.8489   22.155   8.7804   17.692   11.261   29.073   14.022   34.389   11.052   43.064   12.014 -8.674797 16.32395 
1 1 1    7   18    8 o   44.284   4.0074   26.370   4.5842   29.249   5.9255   22.077   7.2350   46.308   4.9779   39.179   7.3409 7.128632 8.869546 
1 1 1    7   18    9 o   21.625   5.7910   6.6454   3.3358   7.6788   4.3410   5.1554   5.2127   23.152   6.7588   20.449   7.4811 2.703634 10.08209 
1 1 1    7   18   10 o   87.938   3.3537  102.988   7.7018  110.696   10.775   94.935   11.013   90.305   4.5838   83.243   5.0905 7.061607 6.850152 
1 1 1    7   18   11 o   29.564   5.2559   12.358   3.9093   12.214   5.1270   12.559   6.0422   28.688   6.9228   28.731   7.8362 -0.4327202E-01 10.45612 
1 1 1    7   18   12 o   57.296   3.6919   44.397   5.4948   48.912   7.5048   39.179   8.0672   59.403   4.8808   52.355   6.0091 7.048279 7.741576 
1 1 1    7   18   13 o   38.757   4.5576   20.926   4.5249   24.152   6.1168   17.027   6.7245   40.858   5.9039   32.927   7.9174 7.930210 9.876284 
1 1 1    7   18   14 o   45.416   4.4378   28.727   5.1961   27.459   7.1143   30.177   7.6074   42.892   6.5598   44.881   6.6954 -1.989304 9.373277 
1 1 1    7   18   15 o   25.052   6.8098   9.8400   4.5720   13.649   6.3083   5.6256   6.6358   28.680   8.0781   20.587   8.2061 8.092957 11.51507 
1 1 1    7   18   16 o   19.578   6.9443   5.7690   4.4504   5.9051   6.1712   5.6216   6.4241   20.320   7.9723   20.189   8.0656 0.1317654 11.34065 
1 1 1    7   18   17 o   14.430   6.2183   0.9434   4.2540  -4.5765   5.8305   7.2268   6.2206   13.223   6.2731   21.368   8.1019 -8.144935 10.24660 
1 1 1    7   19    0 o   86.534   4.2757   99.358   9.6625   92.488   19.535  101.583   11.118   80.618   9.4585   87.151   4.9048 -6.533600 10.65461 
1 1 1    7   19    1 o   78.669   3.2710   81.640   6.7202   85.752   9.1100   76.730   9.9535   80.197   4.3662   75.574   5.0727 4.623573 6.692981 
1 1 1    7   19    2 o   50.326   3.8104   33.755   4.9708   39.060   6.7431   27.441   7.3563   53.834   4.8484   44.455   6.5311 9.378460 8.134048 
1 1 1    7   19    3 o   22.169   5.6640   6.8992   3.2913   7.1019   4.0625   6.5122   5.6143   22.510   6.5291   22.428   7.8121 0.8197594E-01 10.18127 
1 1 1    7   19    4 o   32.383   10.282   15.654   9.7690   6.7987   12.926   27.450   14.918   27.366   11.252   41.271   12.646 -13.90514 16.92747 
1 1 1    7   19    6 o   18.708   5.9537   4.7705   3.2742   3.6138   4.0712   6.8889   5.5093   17.774   6.5926   22.569   7.7456 -4.794262 10.17140 
1 1 1    7   19    7 o   91.901   4.4894  113.910   10.775  113.910   10.775   0.0000   0.0000   91.901   4.4894  ?   ?  0.000000 4.489450 
1 1 1    7   19    8 o   49.746   3.8052   33.357   4.9060   35.460   6.5567   30.681   7.3950   50.731   5.0146   46.499   6.2479 4.232643 8.011436 
1 1 1    7   19    9 o   18.555   6.1474   4.7390   3.4712   4.0453   4.3693   5.9263   5.7158   18.298   6.8212   21.251   7.8248 -2.953476 10.38059 
1 1 1    7   19   10 o   14.850   5.8478   2.0925   3.3318   3.8326   4.4159  -0.2074   5.0768   17.992   6.8252   15.185   6.6641 2.806911 9.539038 
1 1 1    7   19   11 o   24.067   6.0698   8.5975   3.8144   5.6348   4.8353   13.479   6.2065   20.155   7.2289   29.232   7.9293 -9.076488 10.72986 
1 1 1    7   19   12 o   17.910   6.2377   4.4335   3.5793   4.6743   4.6881   4.0969   5.5422   18.875   7.0599   18.911   7.5117 -0.3636551E-01 10.30866 
1 1 1    7   19   13 f   29.819   6.0957   13.389   4.5866   17.107   6.6041   9.9248   6.3749   32.451   7.8731   24.618   8.3330 7.832964 11.46403 
1 1 1    7   19   14 o   20.564   6.8504   6.5419   4.3084   1.1962   5.8839   12.722   6.3262   16.534   7.2171   27.324   8.2062 -10.79058 10.92834 
1 1 1    7   19   15 o   31.678   6.4970   15.697   5.1945   19.788   7.4123   11.749   7.2816   33.783   8.4290   25.585   8.8976 8.198385 12.25628 
1 1 1    7   20    0 o   64.342   4.4774   55.666   7.4765   55.666   7.4765   0.0000   0.0000   64.342   4.4774  ?   ?  0.000000 4.477395 
1 1 1    7   20    1 o   47.255   3.8129   29.902   4.6653   33.141   6.1417   25.483   7.1734   49.409   4.8211   42.513   6.6816 6.896679 8.239349 
1 1 1    7   20    4 o   53.203   3.6531   37.934   5.0449   32.770   6.4290   46.209   8.1386   48.826   5.1180   57.877   5.4486 -9.051186 7.475429 
1 1 1    7   20    5 o   19.394   5.7082   5.3128   3.0851   8.9455   3.8979  -0.7787   5.0475   24.899   6.0533   14.936   6.5964 9.962597 8.952965 
1 1 1    7   20    6 o   30.600   4.9611   13.110   3.8287   14.042   4.9112   11.665   6.1133   31.125   6.2589   27.692   8.0027 3.433281 10.15957 
1 1 1    7   20    7 o   46.865   4.0349   29.910   4.8901   26.567   6.3128   34.924   7.7324   43.264   5.7281   49.418   6.1226 -6.153122 8.384374 
1 1 1    7   20    8 o   15.867   5.9709   2.9121   3.3633  -1.3425   4.1200   11.411   5.8230   12.915   5.8136   27.122   7.8024 -14.20676 9.730138 
1 1 1    7   20    9 o   70.482   3.5633   67.266   6.5374   72.992   8.9520   60.723   9.5695   72.433   4.7589   65.204   5.6765 7.229706 7.407423 
1 1 1    7   20   10 o   38.353   4.5975   20.644   4.5131   23.198   6.1045   17.565   6.7022   39.717   6.0789   33.234   7.8477 6.483307 9.926661 
1 1 1    7   20   11 o   36.075   5.3334   18.894   4.8732   22.840   6.7856   14.690   7.0030   38.409   7.0238   29.450   8.5810 8.958704 11.08900 
1 1 1    7   20   12 o   13.796   5.9693   0.5419   3.9525  -0.1419   5.3330   1.3752   5.8874   15.060   6.7088   16.662   7.2473 -1.602116 9.875785 
1 1 1    7   20   13 o   23.421   6.8654   8.8519   4.4708   14.320   6.4642   3.8375   6.1901   28.733   8.2069   18.509   7.7141 10.22418 11.26320 
1 1 1    7   20   14 o   73.466   5.7349   80.799   10.916   80.799   10.916   0.0000   0.0000   73.466   5.7349  ?   ?  0.000000 5.734911 
1 1 1    7   21    1 o   71.902   6.1308   72.459   11.402   0.0000   0.0000   72.459   11.402  ?   ?    71.902   6.1308 0.000000 6.130807 
1 1 1    7   21    2 o   41.052   4.1878   22.964   4.4268   25.489   5.9378   19.804   6.6423   42.684   5.4513   36.662   7.1945 6.022068 9.026457 
1 1 1    7   21    3 o   27.896   5.1714   11.016   3.6286   9.1187   4.7453   13.689   5.6308   24.774   7.0162   30.232   7.2296 -5.458025 10.07445 
1 1 1    7   21    4 o   23.927   5.7452   8.3192   3.5446   7.3320   4.5236   9.8895   5.7051   22.346   6.9834   25.506   7.8215 -3.160280 10.48539 
1 1 1    7   21    5 o   48.884   3.9274   32.563   4.9714   34.809   6.5882   29.594   7.5760   49.834   5.1358   44.902   6.6628 4.932362 8.412473 
1 1 1    7   21    6 o   34.445   4.8905   16.737   4.2757   22.373   5.6730   9.3244   6.5056   39.441   5.6709   24.559   8.4174 14.88139 10.14949 
1 1 1    7   21    7 o   54.752   3.8345   40.966   5.4482   44.243   7.3410   36.948   8.1291   55.999   5.0749   50.114   6.3541 5.885059 8.131988 
1 1 1    7   21    8 o   18.227   6.4441   4.6296   3.8293   3.3395   5.0469   6.3799   5.8785   17.714   7.1234   21.120   7.9045 -3.405630 10.64067 
1 1 1    7   21    9 o   68.221   3.8907   64.174   6.9029   83.928   10.360   48.405   9.2568   76.468   5.2192   56.792   6.3501 19.67611 8.219772 
1 1 1    7   21   10 o   32.843   5.6773   16.119   4.6933   12.193   6.3008   21.013   7.0343   26.678   8.2261   35.764   7.7548 -9.086916 11.30515 
1 1 1    7   21   11 o   54.780   4.3648   42.503   6.1924   41.807   8.5964   43.254   8.9279   52.028   6.4663   52.725   6.6305 -0.6979561 9.261574 
1 1 1    7   21   12 o   11.841   5.4965  -2.2585   4.0739   0.0199   5.4981  -5.0323   6.0666   15.128   6.7699   13.250   6.3178 1.877764 9.259921 
1 1 1    7   22    0 o   8.8761   4.2690  -4.0286   2.9038  -1.2729   3.9199  -7.3799   4.3228   12.656   5.6863   10.144   4.9547 2.511863 7.542046 
1 1 1    7   22    1 o   21.418   7.2123   6.6406   4.7753   6.6406   4.7753   0.0000   0.0000   21.418   7.2123  ?   ?  0.000000 7.212307 
1 1 1    7   22    2 o   15.119   5.7175   2.5888   3.0927   2.4913   4.0125   2.7315   4.8542   16.059   6.3876   17.207   6.9626 -1.147573 9.448779 
1 1 1    7   22    3 o   35.143   4.6420   17.323   4.1561   18.771   5.3848   15.189   6.5363   35.853   5.9603   30.894   8.0281 4.958668 9.998789 
1 1 1    7   22    4 o   25.853   5.7424   9.8691   3.7763   7.1281   4.9400   13.723   5.8573   21.790   7.3356   29.514   7.5643 -7.724432 10.53712 
1 1 1    7   22    5 o   23.004   6.3561   8.0511   3.9453   7.7969   5.0885   8.4344   6.2470   22.472   7.4428   23.256   8.2298 -0.7842865 11.09617 
1 1 1    7   22    6 o   18.012   6.3296   4.5954   3.6895   4.4544   4.7943   4.8001   5.7776   18.480   7.0873   19.427   7.6844 -0.9468784 10.45373 
1 1 1    7   22    7 o   41.761   4.8111   24.986   5.1511   38.609   7.6259   13.555   6.9855   51.010   5.8292   27.855   8.6737 23.15573 10.45045 
1 1 1    7   22    8 o   19.444   6.6064   5.7949   4.0070   6.4828   5.4668   4.9962   5.8905   20.515   7.6335   19.286   7.7168 1.229662 10.85446 
1 1 1    7   22    9 o   38.111   5.3592   21.552   5.1865   23.691   7.1476   19.174   7.5376   37.971   7.4741   32.747   8.6754 5.224113 11.45098 
1 1 1    7   22   10 o   24.342   6.6505   9.6109   4.3477   11.970   5.9810   6.9671   6.3311   26.108   8.0088   20.899   8.1095 5.208313 11.39756 
1 1 1    7   23    0 o   22.315   6.2985   7.5095   3.8309   7.1039   5.0762   8.0462   5.8389   21.741   7.4355   22.910   7.9676 -1.169231 10.89814 
1 1 1    7   23    1 o   20.458   6.6179   6.2660   4.0329   10.877   5.4769   0.8048   5.9606   26.104   7.5836   16.631   7.2618 9.472084 10.49980 
1 1 1    7   23    2 o   27.833   8.4402   13.000   6.6684   0.0000   0.0000   13.000   6.6684  ?   ?    27.833   8.4402 0.000000 8.440155 
1 1 1    7   23    3 o   21.184   6.6485   6.9378   4.0953   12.103   5.7397   1.5815   5.8451   27.121   7.7287   16.842   7.2732 10.27906 10.61286 
1 1 1    7   23    4 o   14.812   6.0989   1.8788   3.8045  -3.5059   5.1989   8.0867   5.5822   12.950   6.0757   22.358   7.7896 -9.408154 9.878873 
1 1 1    7   23    5 o   26.631   8.3720   12.446   6.4907   0.0000   0.0000   12.446   6.4907  ?   ?    26.631   8.3720 0.000000 8.371956 
1 1 1    7   23    6 o   16.244   6.5317   3.0089   4.2428  -0.7504   5.8054   7.3189   6.2161   15.032   6.8210   21.324   8.0957 -6.291925 10.58617 
1 1 1    7   23    7 o   16.017   6.4072   2.9934   4.0597   0.4234   5.6391   5.7584   5.8492   15.499   6.9018   19.708   7.7521 -4.209169 10.37932 
1 1 1    7   24    0 f   44.999   6.4953   31.145   7.4120   0.0000   0.0000   31.145   7.4120  ?   ?    44.999   6.4953 0.000000 6.495347 
1 1 1    7   24    1 o   36.100   4.9992   19.011   4.5865   27.982   6.8542   11.738   6.1720   42.631   6.3503   26.007   8.1619 16.62391 10.34129 
1 1 1    7   24    2 f   12.842   5.7766  -0.7237   4.0590  -4.0813   5.7657   2.5756   5.7153   13.309   6.2916   17.120   7.2882 -3.810704 9.628188 
1 1 1    7   24    3 o   21.988   6.9518   7.8887   4.4697   3.0468   6.3881   12.533   6.2562   17.909   7.6666   26.623   8.1950 -8.714128 11.22205 
1 1 1    7   24    4 o   19.983   6.8390   6.3647   4.2944   7.1326   5.9973   5.5566   6.1522   20.949   7.9523   19.593   7.8698 1.356356 11.18812 
1 1 1    8  -25    0 o   14.364   6.1541   1.9695   4.1225   1.4924   5.9131   2.4207   5.7503   15.432   6.9541   15.894   7.0290 -0.4614935 9.887680 
1 1 1    8  -25    1 o   23.629   6.8016   9.9812   4.4239   3.4749   6.1334   17.036   6.3869   16.859   7.3637   29.532   8.0574 -12.67291 10.91541 
1 1 1    8  -25    2 o   10.979   5.1885  -2.6689   3.9154   4.0293   5.8040  -8.2631   5.3042   17.168   7.3274   10.671   5.2667 6.496300 9.023830 
1 1 1    8  -25    3 o   12.840   5.7276   0.2229   3.9013  -1.3477   5.5597   1.7463   5.4756   13.740   6.3924   15.449   6.8443 -1.708513 9.365170 
1 1 1    8  -25    4 o   12.252   5.5380  -0.3981   3.7835  -3.9636   5.4073   3.0218   5.2958   12.391   5.9240   16.261   6.9714 -3.869935 9.148422 
1 1 1    8  -25    5 o   13.246   6.2253  -2.3367   5.4981  -2.3367   5.4981   0.0000   0.0000   13.246   6.2253  ?   ?  0.000000 6.225292 
1 1 1    8  -25    6 o   11.596   5.3794  -1.6625   3.8939   2.3422   5.6582  -5.2656   5.3670   16.079   7.0464   11.853   5.7262 4.226151 9.079724 
1 1 1    8  -25    7 o   22.554   6.5041   8.7089   4.0420   13.064   6.1094   5.3186   5.3904   25.911   8.1186   18.269   7.3565 7.641777 10.95578 
1 1 1    8  -25    8 o   18.185   6.5915   5.4406   4.0333   7.3234   5.9354   3.8253   5.4976   20.134   7.8410   17.082   7.2041 3.052055 10.64798 
1 1 1    8  -24    0 o   21.161   6.7763   7.6843   4.2365   9.8369   6.1555   5.7469   5.8396   22.714   8.1552   18.946   7.6471 3.767586 11.17964 
1 1 1    8  -24    1 o   20.975   6.7521   7.4705   4.2020   21.942   6.4084  -3.4440   5.5654   36.015   7.0660   12.989   6.1523 23.02616 9.369048 
1 1 1    8  -24    2 o   19.137   6.6597   5.9839   4.0797   6.9449   5.7289   4.9951   5.8111   20.201   7.7474   18.498   7.5680 1.703144 10.83037 
1 1 1    8  -24    3 o   14.657   6.0694   2.1355   3.7968   7.8426   5.7169  -2.3680   5.0785   21.157   7.8193   12.992   6.0659 8.165100 9.896277 
1 1 1    8  -24    4 o   14.175   5.9789   1.6166   3.7875   6.7522   5.6604  -2.5467   5.0964   20.150   7.7073   12.948   6.0556 7.202226 9.801706 
1 1 1    8  -24    5 o   12.260   5.5798  -1.0082   3.9222  -1.9065   5.6830  -0.1911   5.4201   13.987   6.4921   14.648   6.6240 -0.6613178 9.274961 
1 1 1    8  -24    6 o   15.869   6.8654   1.9177   5.2267   0.0000   0.0000   1.9177   5.2267  ?   ?    15.869   6.8654 0.000000 6.865358 
1 1 1    8  -24    7 o   13.153   5.7191   0.6284   3.6643   5.7543   5.7301  -2.9179   4.7662   19.286   7.6452   12.341   5.7987 6.945027 9.595513 
1 1 1    8  -24    8 o   10.685   5.0621  -3.1965   3.7713  -5.0626   5.9579  -1.9489   4.8714   12.895   6.1789   12.991   6.0232 -0.9644794E-01 8.628920 
1 1 1    8  -24    9 o   11.933   5.3846  -0.6810   3.5590  -1.4351   5.3264  -0.0728   4.7836   13.813   6.3668   14.002   6.2869 -0.1885691 8.947726 
1 1 1    8  -24   10 o   19.095   6.5894   5.9057   3.9898   6.4068   6.2187   5.5551   5.2015   19.865   7.9358   18.862   7.3417 1.002932 10.81105 
1 1 1    8  -24   11 o   20.772   6.3573   7.0953   3.7712   11.621   5.6805   3.5287   5.0427   25.281   7.8133   16.913   6.9985 8.367758 10.48934 
1 1 1    8  -24   12 o   16.387   6.2638   3.7997   3.7370   14.737   5.6952  -4.4702   4.9523   28.991   7.4744   11.809   5.6520 17.18212 9.370779 
1 1 1    8  -24   13 o   11.878   5.4153  -1.0357   3.7150  -3.2021   5.3953   0.9174   5.1229   12.943   6.1086   14.959   6.6241 -2.016022 9.010719 
1 1 1    8  -23    0 o   12.132   5.5064  -1.1327   3.7870  -6.0248   5.5288   3.1912   5.1978   12.183   5.8673   17.184   7.1075 -5.001391 9.216366 
1 1 1    8  -23    1 o   10.933   5.1683  -3.3825   3.8901   4.0699   5.5839 -10.4108   5.4227   18.260   7.4386   10.588   5.2438 7.671974 9.101089 
1 1 1    8  -23    2 o   11.844   5.5067  -2.4646   4.1154   4.7016   5.9748  -8.9333   5.6766   19.078   7.7229   11.406   5.5933 7.672238 9.535624 
1 1 1    8  -23    3 o   12.939   5.7542  -0.3706   3.9060   2.5852   5.5510  -3.2697   5.4974   17.124   7.2313   13.427   6.2827 3.697314 9.579326 
1 1 1    8  -23    4 o   24.161   6.8814   9.3686   4.5515   15.363   6.3515   3.0409   6.5256   30.174   7.9492   18.261   7.7811 11.91371 11.12368 
1 1 1    8  -23    5 o   22.882   7.2201   8.4630   4.8233   9.4459   6.7009   7.4063   6.9481   23.657   8.5072   21.847   8.4903 1.810394 12.01909 
1 1 1    8  -23    6 o   48.134   6.7042   35.831   8.1986   35.831   8.1986   0.0000   0.0000   48.134   6.7042  ?   ?  0.000000 6.704226 
1 1 1    8  -23    7 f   12.452   5.7210  -1.8937   4.2538  -0.5061   5.7893  -3.5218   6.2710   15.321   6.8945   14.311   6.7008 1.010097 9.614300 
1 1 1    8  -23    8 o   18.400   6.8439   4.7804   4.3935   4.6888   5.9181   4.8928   6.5576   19.146   7.7086   19.668   8.0421 -0.5223122 11.13993 
1 1 1    8  -23    9 o   13.145   5.8219  -0.2143   3.9590  -0.3520   5.4318  -0.0583   5.7825   14.969   6.7118   15.544   6.9504 -0.5748301 9.662110 
1 1 1    8  -23   10 o   10.637   5.0466  -3.5835   3.7739   1.1378   5.3231  -8.3546   5.3511   15.795   6.8805   11.139   5.4557 4.656339 8.781049 
1 1 1    8  -23   11 o   15.247   6.7609   0.3628   5.3543   0.0000   0.0000   0.3628   5.3543  ?   ?    15.247   6.7609 0.000000 6.760877 
1 1 1    8  -23   12 o   15.740   6.2221   2.9428   3.7858   0.7564   5.1868   5.4355   5.5382   15.259   6.7154   19.316   7.5597 -4.057091 10.11164 
1 1 1    8  -23   13 o   21.920   6.4945   7.7571   3.9823   9.9454   5.8189   5.8293   5.4617   23.820   7.9618   19.562   7.5484 4.258766 10.97123 
1 1 1    8  -23   14 o   11.868   5.3929  -1.0536   3.6452  -2.5629   5.0481   0.5907   5.2691   12.979   6.0557   15.100   6.7008 -2.121949 9.031683 
1 1 1    8  -23   15 o   13.605   5.8215   1.0617   3.6804   4.5871   5.3419  -2.1241   5.0780   18.204   7.3257   13.218   6.1359 4.986185 9.555931 
1 1 1    8  -23   16 o   13.094   5.6756   0.6494   3.5857   0.3231   5.0982   0.9687   5.0439   14.679   6.5476   15.060   6.6251 -0.3812561 9.314705 
1 1 1    8  -22    0 o   21.347   7.1701   6.9674   4.7195   10.199   6.3735   3.0447   7.0224   24.931   8.3326   19.004   8.0843 5.926594 11.60977 
1 1 1    8  -22    1 o   19.889   7.1670   5.6714   4.7581   1.8856   6.4289   10.257   7.0754   17.799   7.6573   25.031   8.7671 -7.231968 11.64024 
1 1 1    8  -22    2 o   20.757   7.3972   6.2991   5.0555   10.609   6.6459   0.3796   7.7884   25.509   8.5087   18.191   8.1052 7.317661 11.75124 
1 1 1    8  -22    3 o   58.758   4.5011   48.073   6.8543   37.097   9.0246   63.035   10.537   49.268   7.2291   65.538   6.2315 -16.27003 9.544137 
1 1 1    8  -22    4 o   32.981   6.7751   16.547   5.6402   21.162   7.6014   10.895   8.4130   36.262   8.2171   25.832   9.4960 10.42941 12.55763 
1 1 1    8  -22    5 o   39.923   5.7830   23.192   5.8538   20.742   7.5591   26.864   9.2521   35.889   8.2393   40.253   9.0243 -4.364403 12.21980 
1 1 1    8  -22    6 o   30.423   6.9272   14.218   5.3803   7.0349   6.8318   25.949   8.7306   22.216   8.4746   39.914   8.6273 -17.69777 12.09336 
1 1 1    8  -22    7 o   39.500   8.9771   25.895   9.0503   0.0000   0.0000   25.895   9.0503  ?   ?    39.500   8.9771 0.000000 8.977128 
1 1 1    8  -22    8 o   18.517   7.0770   4.3454   4.7700   8.0396   6.1619  -1.1784   7.5349   22.903   8.1662   17.166   7.7821 5.736664 11.28041 
1 1 1    8  -22    9 o   21.985   7.1878   7.3973   4.7514   8.7598   6.3937   5.7168   7.1007   23.607   8.3289   21.131   8.4664 2.475674 11.87644 
1 1 1    8  -22   10 o   29.877   6.3101   13.499   4.7690   9.7757   6.0208   19.768   7.8129   24.620   8.0932   34.357   8.6989 -9.737011 11.88155 
1 1 1    8  -22   11 o   9.5508   4.6900  -7.2729   4.0341  -8.8009   5.1421  -4.8270   6.5057   10.818   5.3087   14.205   6.7053 -3.387311 8.552328 
1 1 1    8  -22   12 o   16.956   6.5374   3.5118   4.0939   7.8741   5.4426  -2.1728   6.2129   22.388   7.6977   15.056   6.9161 7.332015 10.34831 
1 1 1    8  -22   13 o   42.872   4.5363   25.978   5.0019   24.104   6.7874   28.204   7.3996   39.501   6.8265   42.750   6.8598 -3.249752 9.677770 
1 1 1    8  -22   14 o   16.650   6.4763   3.3786   4.0455   0.1145   5.6340   6.8529   5.8125   15.565   6.9168   21.150   7.8709 -5.585412 10.47828 
1 1 1    8  -22   15 o   18.231   6.7964   4.7169   4.3376   5.9085   5.9126   3.3281   6.3831   20.113   7.8277   18.292   7.7411 1.820129 11.00900 
1 1 1    8  -22   16 o   16.422   6.9646   2.2674   5.1844   3.5335   8.2678   1.4470   6.6553   19.451   8.5212   17.139   7.5716 2.312452 11.39908 
1 1 1    8  -22   17 o   22.548   8.0065   8.7459   5.9174   6.5667   9.4330   10.160   7.5984   21.416   9.2439   23.632   8.9558 -2.216278 12.87076 
1 1 1    8  -22   18 o   23.459   8.8770   10.026   7.4582   0.0000   0.0000   10.026   7.4582  ?   ?    23.459   8.8770 0.000000 8.877009 
1 1 1    8  -21    0 o   19.170   7.4984   4.1510   5.4465   7.2901   7.2941   0.1952   8.1882   23.114   8.7709   18.930   8.3789 4.183558 12.12991 
1 1 1    8  -21    1 o   21.383   7.8316   6.1792   5.7149   3.2448   7.6772   9.8261   8.5586   20.365   8.5468   25.758   9.5578 -5.393169 12.82182 
1 1 1    8  -21    2 f   27.279   7.6356   11.350   5.6546   11.393   7.5104   11.294   8.5917   27.076   9.0453   27.071   9.6438 0.4449844E-02 13.22196 
1 1 1    8  -21    3 o   48.464   5.2894   32.850   6.5858   34.954   8.8024   30.174   9.9259   48.768   7.1215   43.868   8.9668 4.899517 11.45077 
1 1 1    8  -21    4 o   22.252   7.7261   7.0104   5.4892   8.2539   7.0047   5.0315   8.8365   24.056   8.6917   22.520   9.2865 1.535593 12.71949 
1 1 1    8  -21    5 o   10.996   5.3991  -9.8084   5.3406 -10.9516   6.2806  -6.8235   10.149   12.027   5.8949   17.977   8.4515 -5.950086 10.30423 
1 1 1    8  -21   10 o   29.009   12.250   12.608   15.931   0.0000   0.0000   12.608   15.931  ?   ?    29.009   12.250 0.000000 12.25018 
1 1 1    8  -21   11 o   40.866   9.5135   27.573   9.9631   32.718   13.144   20.625   15.275   42.392   11.556   32.840   12.637 9.552284 17.12402 
1 1 1    8  -21   12 f   17.644   6.9060   3.4618   4.6220  -2.8700   5.8470   14.010   7.5466   14.499   6.6783   29.178   9.0037 -14.67908 11.21013 
1 1 1    8  -21   13 o   35.527   5.6054   18.269   5.0283   14.732   6.3357   24.288   8.2650   30.422   7.9032   38.923   8.3789 -8.500834 11.51815 
1 1 1    8  -21   14 o   14.361   6.0773   0.9983   3.9339  -2.0394   4.9584   6.1582   6.4624   13.619   6.2275   21.240   8.2067 -7.620355 10.30200 
1 1 1    8  -21   15 o   15.486   6.3115   2.1084   4.0223  -2.2212   4.9762   10.269   6.8320   13.496   6.1958   25.057   8.6240 -11.56129 10.61889 
1 1 1    8  -21   16 o   23.147   8.0071   8.5410   5.8932   0.0000   0.0000   8.5410   5.8932  ?   ?    23.147   8.0071 0.000000 8.007150 
1 1 1    8  -21   17 o   16.937   6.3546   3.7699   3.8040   4.6608   5.5142   2.9609   5.2544   18.984   7.5078   17.302   7.1504 1.681419 10.36800 
1 1 1    8  -21   18 o   14.670   6.0569   1.8320   3.7654   5.9849   5.3473  -2.2527   5.3031   20.005   7.5286   13.690   6.3251 6.314442 9.832939 
1 1 1    8  -21   19 o   32.768   5.2488   15.926   4.3400   14.704   6.1511   17.138   6.1242   29.292   7.8721   32.154   7.4407 -2.861340 10.83210 
1 1 1    8  -21   20 f   9.7774   4.6943  -4.1193   3.4764  -8.7319   4.9635   0.3220   4.8705   10.400   5.1256   14.613   6.4653 -4.212308 8.250571 
1 1 1    8  -20    3 o   81.548   7.6508   95.622   16.103  108.043   23.340   84.337   22.246   82.835   11.066   71.694   12.326 11.14061 16.56437 
1 1 1    8  -20    4 f   38.231   6.4091   20.774   6.1725   19.712   8.1150   22.231   9.5082   36.092   8.7095   37.878   9.5997 -1.786510 12.96185 
1 1 1    8  -20    5 o   45.043   5.7390   28.255   6.5975   28.044   8.7781   28.530   10.002   43.666   7.9923   43.347   9.1239 0.3190994 12.12944 
1 1 1    8  -20    6 o   54.500   4.9904   40.638   7.0239   39.821   9.3189   41.713   10.688   52.876   6.9141   53.497   7.8868 -0.6205444 10.48838 
1 1 1    8  -20    7 f   15.962   6.8668   0.3243   5.1700  -0.8187   6.6096   2.1259   8.2983   17.078   7.5451   20.700   8.7966 -3.622293 11.58915 
1 1 1    8  -20    8 o   28.444   10.399   11.702   10.069   0.0000   0.0000   11.702   10.069  ?   ?    28.444   10.399 0.000000 10.39878 
1 1 1    8  -20    9 o   17.884   7.1850   2.7399   5.1293  -0.1481   6.4747   7.6071   8.4054   17.283   7.5567   24.543   9.3911 -7.260647 12.05389 
1 1 1    8  -20   10 o   15.758   6.8120   0.1898   5.1377   1.6182   6.9008  -1.5868   7.6958   18.883   8.0229   17.844   7.9959 1.038679 11.32708 
1 1 1    8  -20   11 o   56.091   4.6845   43.054   6.7991   44.922   9.2550   40.865   10.021   56.211   6.4197   52.854   7.4683 3.357460 9.848297 
1 1 1    8  -20   12 o   85.285   3.9512   97.969   8.8003  107.061   12.414   88.786   12.477   87.824   5.4394   79.384   6.0642 8.440491 8.146315 
1 1 1    8  -20   13 o   65.152   4.1391   57.719   7.0060   51.475   9.4374   65.384   10.457   60.147   6.0923   67.965   5.9512 -7.818069 8.516611 
1 1 1    8  -20   14 o   18.944   6.9246   4.6522   4.4647   2.2220   5.9424   7.8023   6.7654   17.997   7.5343   23.360   8.5264 -5.363041 11.37824 
1 1 1    8  -20   15 f   15.065   6.3145   1.2545   4.1819  -0.0466   5.4947   3.0458   6.4469   15.767   6.9259   18.999   7.8914 -3.231827 10.49963 
1 1 1    8  -20   16 o   44.509   4.5163   27.559   5.1769   28.940   6.9463   25.832   7.7644   44.526   6.1368   40.984   7.5319 3.541847 9.715404 
1 1 1    8  -20   17 o   38.081   5.0986   20.673   4.9433   20.246   6.6570   21.197   7.3806   36.178   7.2976   36.501   7.9664 -0.3228226 10.80361 
1 1 1    8  -20   18 o   19.101   6.5639   5.2827   3.9571   4.9520   5.3697   5.6758   5.8541   19.431   7.4883   20.384   7.8283 -0.9526062 10.83320 
1 1 1    8  -20   19 f   26.787   5.9555   10.869   4.0583   7.6491   5.6281   14.357   5.8573   22.065   7.8111   29.750   7.5317 -7.685532 10.85084 
1 1 1    8  -20   20 o   18.242   6.5725   4.8027   4.0014   0.2443   5.4871   9.9801   5.8479   15.440   6.8454   24.371   7.9744 -8.930568 10.50957 
1 1 1    8  -20   21 f   19.483   6.6260   5.8425   4.0308   0.6334   5.5620   11.604   5.8497   15.684   6.9256   26.049   7.9064 -10.36497 10.51076 
1 1 1    8  -19    0 f   48.365   5.8365   32.229   7.2229   37.816   9.8500   25.732   10.623   51.605   7.5307   41.193   9.9801 10.41267 12.50255 
1 1 1    8  -19    1 o   46.167   5.7233   29.291   6.7523   24.486   8.7621   36.317   10.595   40.983   8.4669   50.182   8.3804 -9.199417 11.91301 
1 1 1    8  -19    2 o   58.780   5.1169   46.781   7.7764   52.467   10.349   39.408   11.785   61.611   6.5317   52.031   8.9990 9.579479 11.11963 
1 1 1    8  -19    3 o   19.389   7.7910   2.9708   6.0321   8.7037   7.9875  -4.6382   9.2022   25.893   9.2906   18.545   8.4814 7.347626 12.57972 
1 1 1    8  -19    4 f   36.520   7.1667   18.952   6.5911   8.8682   8.5872   33.409   10.283   26.352   9.6079   48.133   8.4906 -21.78074 12.82188 
1 1 1    8  -19    5 o   31.115   7.9638   14.036   6.4984   18.582   8.6557   8.1639   9.8375   35.403   9.2572   26.493   10.154 8.910212 13.74067 
1 1 1    8  -19    6 o   40.382   6.5424   22.820   6.6635   32.006   9.1352   12.375   9.7412   47.468   7.6276   29.684   10.293 17.78361 12.81125 
1 1 1    8  -19    7 o   27.912   7.7782   11.252   5.8813   16.105   7.5789   3.9047   9.3247   33.061   8.6707   23.142   9.5410 9.918758 12.89232 
1 1 1    8  -19    8 o   93.637   7.9511  124.212   19.259   0.0000   0.0000  124.212   19.259  ?   ?    93.637   7.9511 0.000000 7.951094 
1 1 1    8  -19    9 o   56.407   4.7439   43.049   6.9233   40.054   9.1470   47.067   10.594   53.490   6.6947   57.762   7.1776 -4.272251 9.815132 
1 1 1    8  -19   10 o   18.632   7.2856   3.3468   5.1406   6.2359   6.7154  -0.7421   7.9891   22.690   8.4569   18.897   8.3246 3.792582 11.86672 
1 1 1    8  -19   11 o   17.510   7.0225   2.4994   4.8907  -2.8543   6.2027   11.298   7.9518   15.453   7.0269   27.875   9.3073 -12.42188 11.66202 
1 1 1    8  -19   12 o   46.942   5.2255   30.312   6.2973   31.634   8.7920   28.919   9.0238   46.817   7.4399   44.352   8.0889 2.465416 10.99012 
1 1 1    8  -19   13 o   21.851   7.5788   6.4538   5.2812   18.742   7.4800  -5.7607   7.4575   35.341   8.2540   15.661   7.3249 19.67945 11.03547 
1 1 1    8  -19   14 o   53.483   4.5104   38.960   6.2410   33.053   8.4619   46.007   9.2417   47.893   6.9699   57.077   6.3054 -9.183353 9.398804 
1 1 1    8  -19   15 o   23.903   7.0209   8.4041   4.6714   7.6450   6.0295   9.5440   7.3883   23.250   8.0960   25.543   8.9581 -2.292448 12.07450 
1 1 1    8  -19   16 o   18.987   6.8129   4.7251   4.2952   0.8550   5.3508   11.737   7.2025   16.373   7.0130   27.446   8.8404 -11.07366 11.28428 
1 1 1    8  -19   17 o   17.908   6.5895   4.0454   4.0526   4.6944   5.2916   3.1248   6.3024   19.552   7.4583   19.010   7.8414 0.5416698 10.82195 
1 1 1    8  -19   18 o   16.282   6.4442   2.6692   4.0655   3.4981   5.2382   1.4136   6.4471   18.243   7.2850   17.782   7.6588 0.4616928 10.57021 
1 1 1    8  -19   19 o   26.978   6.4148   10.985   4.4533   14.772   5.9184   6.0437   6.7614   30.737   7.4506   21.395   8.3585 9.342173 11.19717 
1 1 1    8  -19   20 o   21.510   6.7526   7.0534   4.2243   9.2966   5.7708   4.4639   6.2003   24.131   7.9230   19.542   7.8824 4.589964 11.17612 
1 1 1    8  -19   21 o   49.409   4.1054   33.995   5.2494   27.243   7.0064   42.633   7.9257   42.250   6.5629   53.861   5.7224 -11.61008 8.707332 
1 1 1    8  -19   22 o   17.646   6.3022   4.4506   3.6714   8.4881   5.3211   0.7822   5.0720   22.792   7.6136   15.339   6.6982 7.452571 10.14067 
1 1 1    8  -19   23 o   29.215   5.8146   12.969   4.2802   10.911   5.9738   15.140   6.1358   25.241   8.0428   30.016   7.7678 -4.774742 11.18146 
1 1 1    8  -18    0 o   58.389   5.1084   45.825   7.7112   42.781   10.022   50.242   12.072   55.693   7.0487   60.034   7.8911 -4.340740 10.58086 
1 1 1    8  -18    1 o   32.675   7.7541   15.172   6.5173   16.271   8.4816   13.589   10.184   33.572   9.3354   31.345   10.533 2.227386 14.07427 
1 1 1    8  -18    2 o   36.527   7.1744   18.701   6.5997   15.746   8.5363   23.091   10.406   33.079   9.4249   39.742   10.026 -6.662613 13.76079 
1 1 1    8  -18    3 o   57.835   5.1274   44.910   7.6640   37.506   10.257   54.271   11.532   51.865   7.8151   62.856   7.1528 -10.99060 10.59424 
1 1 1    8  -18    4 o   64.034   4.7079   54.750   7.8176   55.495   10.377   53.772   11.888   63.924   6.2976   62.449   7.4358 1.475269 9.744296 
1 1 1    8  -18    5 o   65.220   4.6285   56.748   7.8323   55.107   10.622   58.704   11.595   63.622   6.4834   65.521   6.8792 -1.898769 9.452948 
1 1 1    8  -18    6 o   31.705   7.6768   14.261   6.2885   13.608   8.3703   15.107   9.5283   30.977   9.4697   32.550   10.129 -1.572971 13.86626 
1 1 1    8  -18    7 o   30.811   7.3560   13.433   5.8370   6.9301   7.8448   21.499   8.7367   24.583   9.1448   38.656   8.8458 -14.07351 12.72299 
1 1 1    8  -18    8 o   45.069   5.5434   27.594   6.3870   29.909   8.7760   24.987   9.3129   46.241   7.5263   41.691   8.8285 4.549713 11.60117 
1 1 1    8  -18    9 o   69.231   5.2618   64.498   9.4421   98.882   16.455   47.620   11.529   84.587   7.5278   58.392   7.7520 26.19534 10.80558 
1 1 1    8  -18   10 o   85.586   3.9720   97.130   8.8778   90.378   12.029  105.207   13.157   81.736   5.6705   88.174   5.7451 -6.437820 8.072178 
1 1 1    8  -18   11 o   36.705   6.2994   18.792   5.8208   18.926   7.8880   18.632   8.6252   36.032   8.5171   35.525   9.2177 0.5079460 12.55017 
1 1 1    8  -18   12 o   14.671   6.4035  -0.5355   4.6307   8.7911   6.5196 -10.0312   6.5784   25.247   8.4276   12.994   6.2925 12.25319 10.51759 
1 1 1    8  -18   13 o   24.742   7.2331   8.7425   4.9685   3.7887   6.8250   14.328   7.2469   20.746   8.3044   31.124   8.6202 -10.37858 11.96962 
1 1 1    8  -18   14 f  117.521   3.6881  183.817   11.319  169.024   15.475  200.837   16.599  111.566   5.3115  121.690   5.2232 -10.12390 7.449436 
1 1 1    8  -18   15 o   30.791   6.5088   13.607   5.0701   8.5753   6.8142   19.848   7.5886   24.845   8.6092   36.569   8.1539 -11.72407 11.85767 
1 1 1    8  -18   16 o   26.840   6.7010   10.493   4.6824   2.5788   6.1831   21.134   7.1698   18.892   7.7768   37.938   7.5025 -19.04571 10.80579 
1 1 1    8  -18   17 o   50.036   4.5730   34.248   5.9094   30.332   8.0124   38.919   8.7508   45.769   6.9193   52.170   6.5685 -6.401146 9.540504 
1 1 1    8  -18   18 o   25.994   6.6235   10.006   4.5092   2.3545   5.9729   20.145   6.8758   18.246   7.5887   36.656   7.4370 -18.40961 10.62532 
1 1 1    8  -18   19 o   35.753   5.0650   18.003   4.5969   18.820   5.9754   16.818   7.1951   35.682   6.6573   32.620   8.3966 3.062656 10.71552 
1 1 1    8  -18   20 o   32.827   5.4542   15.497   4.5117   15.318   5.8676   15.756   7.0567   31.578   7.2662   31.270   8.4436 0.3080788 11.13961 
1 1 1    8  -18   21 o   28.173   5.9642   11.783   4.2514   8.5638   5.6155   16.105   6.5075   23.483   7.8207   31.778   7.8802 -8.294416 11.10233 
1 1 1    8  -18   22 o   20.598   6.5645   6.4312   3.9794   2.6587   5.3631   11.052   5.9358   17.309   7.1943   25.971   7.9804 -8.661472 10.74455 
1 1 1    8  -18   23 o   36.625   4.7705   19.227   4.4545   15.095   5.8650   24.860   6.8480   30.508   7.4303   40.038   6.7920 -9.530233 10.06681 
1 1 1    8  -18   24 o   12.068   5.3968  -0.6688   3.4872   2.4657   5.1761  -3.2740   4.7188   16.746   7.0223   12.368   5.7979 4.377673 9.106522 
1 1 1    8  -17    0 o   28.111   8.2489   11.001   6.4513   23.012   8.9059  -2.2604   9.3578   40.292   8.7172   20.198   8.9478 20.09401 12.49205 
1 1 1    8  -17    1 o  104.283   3.8041  143.309   10.360  145.238   14.306  141.180   15.023  104.423   5.2628  102.810   5.6166 1.613014 7.697000 
1 1 1    8  -17    2 o   98.162   3.8709  127.001   9.9232  122.973   13.576  131.621   14.541   96.016   5.4365   99.269   5.6321 -3.253098 7.827895 
1 1 1    8  -17    3 o  194.857   3.8763  500.398   19.726  523.705   28.184  478.018   27.618  198.461   5.4379  189.517   5.5801 8.944244 7.791516 
1 1 1    8  -17    4 o   62.608   4.6620   52.140   7.5678   50.756   10.281   53.778   11.180   61.230   6.5302   62.912   6.9194 -1.681427 9.514307 
1 1 1    8  -17    5 o   90.382   3.9509  107.690   9.3255  124.257   13.250   91.431   13.127   96.591   5.2728   82.517   6.1354 14.07442 8.089843 
1 1 1    8  -17    6 o   74.044   4.1933   72.590   8.0753   83.782   11.212   60.525   11.641   79.200   5.4540   66.832   6.7626 12.36718 8.687826 
1 1 1    8  -17    7 f   73.647   4.1061   71.786   7.8658   71.503   10.884   72.096   11.381   73.033   5.7529   73.255   6.0017 -0.2216721 8.313638 
1 1 1    8  -17    8 o   25.740   7.6900   9.1195   5.5661   13.686   7.5166   3.5752   8.2822   31.149   8.8333   22.517   9.1005 8.632130 12.68255 
1 1 1    8  -17    9 o   95.375   3.8975  120.008   9.7077  122.796   13.412  116.940   14.070   95.892   5.3773   93.402   5.7967 2.489487 7.906731 
1 1 1    8  -17   10 f   50.519   4.9790   34.227   6.4835   31.692   8.9411   37.039   9.4153   47.843   7.3946   51.889   7.1370 -4.046535 10.27700 
1 1 1    8  -17   11 o   75.775   4.0773   76.144   8.0387   83.021   11.818   70.223   10.966   78.528   5.8040   72.164   5.8698 6.363571 8.254752 
1 1 1    8  -17   12 o  100.174   3.6666  132.523   9.5920  153.424   14.507  116.288   12.786  107.184   5.1827   93.139   5.2783 14.04543 7.397304 
1 1 1    8  -17   13 o   52.128   4.6638   36.488   6.2820   40.200   9.3653   33.452   8.4701   53.940   6.7994   49.149   6.7795 4.791744 9.601746 
1 1 1    8  -17   14 o   89.382   3.7674  105.946   8.7941  108.241   12.990  104.005   11.948   89.366   5.5944   87.793   5.2351 1.573166 7.661828 
1 1 1    8  -17   15 o   63.739   4.1731   54.398   6.9081   53.212   9.8058   55.566   9.7337   62.167   6.1192   63.638   5.9249 -1.471565 8.517604 
1 1 1    8  -17   16 o   82.186   3.8755   90.006   8.3180   76.305   11.439  105.382   12.118   74.476   5.9303   88.026   5.2960 -13.55005 7.950840 
1 1 1    8  -17   17 o   32.211   6.3632   14.797   5.1629   18.950   7.3874   10.832   7.2184   35.764   8.0979   27.237   8.8572 8.526508 12.00104 
1 1 1    8  -17   18 o   17.000   6.5737   2.9397   4.1490   3.7907   5.5915   1.8971   6.1891   19.329   7.5870   18.374   7.6904 0.9552402 10.80297 
1 1 1    8  -17   19 o   11.242   5.2783  -3.6221   3.9367  -1.6534   5.3613  -5.9256   5.7992   14.759   6.6388   13.195   6.2588 1.563552 9.123968 
1 1 1    8  -17   20 o   37.145   7.8052   21.006   7.3310   0.0000   0.0000   21.006   7.3310  ?   ?    37.145   7.8052 0.000000 7.805248 
1 1 1    8  -17   21 o   31.926   5.4214   14.600   4.3585   15.728   5.9001   13.245   6.4664   32.161   7.2037   28.951   8.1872 3.210285 10.90521 
1 1 1    8  -17   22 o   19.614   6.3582   5.5868   3.7212   1.6039   4.7908   11.645   5.9082   16.065   6.7473   27.118   7.8761 -11.05294 10.37107 
1 1 1    8  -17   23 o   24.393   6.2866   9.0599   4.0300   7.0227   5.4475   11.523   5.9895   21.600   7.6807   26.612   7.9832 -5.011881 11.07809 
1 1 1    8  -17   24 o   37.005   4.7414   19.549   4.4766   18.221   6.1264   21.072   6.5574   33.977   7.1317   36.626   7.1120 -2.649796 10.07182 
1 1 1    8  -17   25 o   10.887   5.1017  -2.8327   3.6478  -1.0678   5.1060  -4.6725   5.2132   14.196   6.4235   12.440   5.9103 1.756276 8.728842 
1 1 1    8  -16    0 o   26.623   7.6030   9.7768   5.5483   2.1681   7.1474   21.314   8.8013   20.401   8.3752   38.890   8.8633 -18.48896 12.19431 
1 1 1    8  -16    1 o   59.330   4.6345   46.737   7.1238   45.916   9.6371   47.727   10.578   58.360   6.4299   59.359   6.9553 -0.9989510 9.472066 
1 1 1    8  -16    2 o   44.138   5.6443   26.239   6.3570   36.013   8.8333   15.739   9.1557   51.535   6.7235   33.549   9.8220 17.98601 11.90278 
1 1 1    8  -16    3 o  144.728   3.6440  275.299   13.773  254.784   18.325  301.932   20.880  138.814   5.0549  151.022   5.2940 -12.20799 7.319782 
1 1 1    8  -16    4 o  133.332   3.5699  233.589   12.430  235.665   17.375  231.412   17.791  133.529   4.9827  132.264   5.1505 1.265152 7.166275 
1 1 1    8  -16    5 o   87.426   3.8310  100.528   8.7468  109.303   12.200   91.248   12.547   90.752   5.1692   82.702   5.8469 8.050575 7.804243 
1 1 1    8  -16    6 o   30.056   7.3350   12.582   5.7067   16.347   8.0431   8.7659   8.0982   34.086   8.9288   26.692   9.3776 7.394400 12.94851 
1 1 1    8  -16    7 o  108.517   3.6378  154.812   10.309  145.759   14.040  165.405   15.187  104.949   5.1226  111.774   5.2027 -6.825500 7.301292 
1 1 1    8  -16    8 o   49.929   5.0110   33.301   6.4457   28.393   8.9595   38.565   9.2801   45.306   7.8572   53.291   6.8250 -7.984562 10.40752 
1 1 1    8  -16    9 o  117.066   3.5943  180.230   10.989  188.812   15.784  172.158   15.307  119.404   5.0617  113.991   5.1420 5.413002 7.215353 
1 1 1    8  -16   10 f   68.205   4.6080   61.750   8.1596   65.767   13.359   59.360   10.305   69.506   7.4772   66.490   5.9996 3.015884 9.586603 
1 1 1    8  -16   11 o   24.107   7.3712   7.8854   5.0712   19.455   7.5012  -1.8541   6.8823   37.244   7.9539   17.361   7.6832 19.88327 11.05880 
1 1 1    8  -16   12 o   35.423   6.1130   17.226   5.4507   16.581   8.0095   17.782   7.4391   34.138   8.8947   35.470   8.1955 -1.332359 12.09468 
1 1 1    8  -16   13 o  152.436   3.6375  306.261   14.481  328.056   21.566  288.367   19.541  156.973   5.2608  147.267   5.0810 9.706467 7.313863 
1 1 1    8  -16   14 o   43.586   5.2610   25.693   5.8672   35.316   8.7806   17.930   7.8863   50.678   6.8066   35.359   8.6188 15.31928 10.98245 
1 1 1    8  -16   15 o   75.139   3.9445   74.982   7.7132   75.417   11.028   74.566   10.793   74.684   5.6970   74.301   5.6033 0.3832855 7.990737 
1 1 1    8  -16   16 f   74.641   3.8667   74.120   7.5114   76.863   10.836   71.583   10.422   75.285   5.5506   72.648   5.5347 2.637337 7.838536 
1 1 1    8  -16   17 o   42.537   4.8453   24.592   5.2864   27.709   7.7893   21.930   7.1980   44.327   6.9579   39.194   7.3010 5.133484 10.08550 
1 1 1    8  -16   18 o   33.781   5.6009   15.903   4.7680   14.313   6.7153   17.520   6.7710   31.130   8.1607   34.655   7.6831 -3.525576 11.20836 
1 1 1    8  -16   19 o   28.369   6.0727   11.490   4.3632   12.051   5.9964   10.858   6.3609   28.533   7.8164   27.126   8.2472 1.407497 11.36274 
1 1 1    8  -16   20 o   23.017   6.6446   7.6916   4.2164   7.0185   5.9962   8.3500   5.9303   22.675   8.0587   24.065   8.0376 -1.390383 11.38187 
1 1 1    8  -16   21 o   23.181   6.2786   7.8638   3.8948   6.4497   5.1820   9.6999   5.9046   21.524   7.5049   25.375   7.9863 -3.850702 10.95925 
1 1 1    8  -16   22 o   14.896   6.0652   1.6931   3.7100   2.7838   5.2056   0.5672   5.2889   17.686   7.1909   15.997   6.9134 1.688418 9.975140 
1 1 1    8  -16   23 o   60.236   5.6186   51.728   8.7365   0.0000   0.0000   51.728   8.7365  ?   ?    60.236   5.6186 0.000000 5.618619 
1 1 1    8  -16   24 o   38.500   4.6300   20.879   4.5618   28.352   6.6225   14.130   6.2929   43.995   5.9137   29.526   7.9739 14.46922 9.927466 
1 1 1    8  -16   25 o   16.658   6.1532   3.6448   3.5393   3.0839   4.8362   4.2917   5.1936   17.138   6.9445   18.546   7.3017 -1.408062 10.07670 
1 1 1    8  -16   26 o   27.469   5.8770   11.408   4.0884   12.437   5.7564   10.361   5.8076   27.452   7.7111   24.983   7.9269 2.469288 11.05884 
1 1 1    8  -15    0 o   74.616   3.9665   73.406   7.7013   72.690   10.401   74.274   11.458   73.942   5.4242   74.619   5.9288 -0.6771545 8.035697 
1 1 1    8  -15    1 o   39.280   5.6910   20.835   5.6678   22.361   7.5909   18.912   8.5205   40.290   7.4900   36.716   8.9642 3.574192 11.68150 
1 1 1    8  -15    2 o   91.842   3.6572  110.770   8.7718  102.341   11.862  120.941   13.031   87.877   5.1917   95.541   5.2427 -7.663597 7.378303 
1 1 1    8  -15    3 o  104.782   3.5406  144.125   9.6885  140.664   13.434  147.876   13.986  103.249   4.9822  105.846   5.0597 -2.596642 7.100918 
1 1 1    8  -15    4 o   68.070   4.0516   61.133   7.1699   55.501   9.6581   68.049   10.702   64.490   5.7965   71.463   5.7838 -6.972717 8.188505 
1 1 1    8  -15    5 o   62.714   4.1027   51.938   6.6824   50.252   9.0755   53.933   9.8758   61.357   5.7302   63.511   6.0264 -2.154633 8.315837 
1 1 1    8  -15    6 o  117.234   3.4615  180.371   10.598  182.446   14.985  178.294   14.990  117.614   4.8786  116.254   4.9375 1.359848 6.941183 
1 1 1    8  -15    7 o   76.849   3.7523   77.580   7.5307   80.841   10.866   74.566   10.446   78.026   5.3654   74.921   5.3746 3.105659 7.594291 
1 1 1    8  -15    8 o   48.495   4.6367   31.271   5.8007   29.984   8.1419   32.596   8.2664   46.985   6.8359   49.082   6.6178 -2.096706 9.514485 
1 1 1    8  -15    9 o   65.480   3.9991   56.597   6.8058   67.266   10.210   48.066   9.1300   71.075   5.5446   59.924   5.9112 11.15150 8.104583 
1 1 1    8  -15   10 o   52.926   4.6294   37.221   6.3343   34.142   8.7387   40.629   9.1947   50.148   6.8519   54.862   6.5469 -4.713882 9.476857 
1 1 1    8  -15   11 o   65.744   4.1999   57.163   7.1731   56.878   10.288   57.433   10.007   65.118   6.1213   65.495   5.9143 -0.3769302 8.511756 
1 1 1    8  -15   12 o   94.152   3.6088  116.557   8.8735  118.720   12.723  114.508   12.382   94.543   5.1725   92.860   5.1258 1.683205 7.282056 
1 1 1    8  -15   13 o   98.822   3.5757  128.441   9.2280  132.408   13.415  124.878   12.714   99.821   5.1638   96.975   5.0376 2.846481 7.214032 
1 1 1    8  -15   14 o  131.253   3.5371  226.719   12.124  227.929   17.455  225.590   16.853  131.053   5.1002  130.441   4.9472 0.6121674 7.105426 
1 1 1    8  -15   15 o   55.871   4.2477   41.504   6.1513   37.773   8.9687   44.817   8.4526   52.589   6.6812   57.676   5.6858 -5.086571 8.773028 
1 1 1    8  -15   16 f   51.819   4.3880   35.858   5.8824   46.087   8.9724   28.146   7.7903   58.284   5.9795   45.128   6.8232 13.15580 9.072472 
1 1 1    8  -15   17 o   26.192   6.6729   9.6990   4.5772   9.0695   6.4898   10.322   6.4567   25.710   8.4001   27.059   8.3246 -1.349474 11.82626 
1 1 1    8  -15   18 o   38.326   5.3193   20.136   5.1805   13.969   6.9013   28.097   7.8412   30.950   8.3470   44.736   6.9363 -13.78560 10.85289 
1 1 1    8  -15   19 o   54.765   4.1681   40.269   5.9164   46.084   8.6631   35.185   8.0994   57.890   5.8086   50.286   6.3063 7.604183 8.573783 
1 1 1    8  -15   20 o   49.872   4.1894   33.549   5.4058   28.511   7.2379   39.904   8.1295   45.033   6.3292   53.621   5.9032 -8.588810 8.654799 
1 1 1    8  -15   21 o   34.559   5.0713   16.603   4.4408   15.231   6.1559   18.091   6.4123   32.026   7.4933   35.102   7.2356 -3.075489 10.41645 
1 1 1    8  -15   22 o   41.768   4.2625   23.849   4.5843   23.859   6.5111   23.839   6.4555   40.736   6.3257   40.750   6.2668 -0.1488113E-01 8.904325 
1 1 1    8  -15   23 o   41.787   4.4290   24.086   4.7595   23.593   6.6126   24.616   6.8559   40.162   6.5290   40.970   6.6345 -0.8083420 9.308311 
1 1 1    8  -15   24 o   39.940   4.6461   22.269   4.7555   21.797   6.5968   22.779   6.8616   38.131   6.8777   38.902   7.0119 -0.7711067 9.821924 
1 1 1    8  -15   25 o   67.322   5.3265   64.694   9.2882   0.0000   0.0000   64.694   9.2882  ?   ?    67.322   5.3265 0.000000 5.326488 
1 1 1    8  -15   26 o   15.108   5.9099   2.4902   3.3834   3.1888   4.5341   1.6126   5.0822   16.994   6.7804   16.152   6.8744 0.8420506 9.655643 
1 1 1    8  -14    0 o   63.827   4.1036   53.762   6.8039   55.244   9.3090   52.063   9.9691   64.418   5.5889   62.382   6.2015 2.036285 8.348317 
1 1 1    8  -14    1 o   84.892   3.5872   94.567   7.9526   96.935   11.146   92.111   11.350   85.606   5.0074   83.391   5.2384 2.215050 7.246748 
1 1 1    8  -14    2 o  153.888   3.4747  310.642   13.964  304.631   19.379  317.135   20.140  152.055   4.8802  155.118   4.9716 -3.063080 6.966550 
1 1 1    8  -14    3 o   69.390   3.7970   63.400   6.8546   72.747   9.8129   54.493   9.5791   74.108   5.1014   63.944   5.7993 10.16354 7.723787 
1 1 1    8  -14    4 o  122.267   4.7959  196.895   15.313  196.895   15.313   0.0000   0.0000  122.267   4.7959  ?   ?  0.000000 4.795881 
1 1 1    8  -14    5 o   80.694   3.5195   85.422   7.4169   81.266   10.269   89.953   10.723   78.357   5.0453   82.464   5.0030 -4.107147 7.105291 
1 1 1    8  -14    6 o   42.110   5.1670   23.727   5.5630   28.907   8.0003   18.878   7.7407   46.172   6.8419   36.856   8.2481 9.315578 10.71649 
1 1 1    8  -14    7 o   39.483   5.2595   20.921   5.2882   30.559   7.8527   12.923   7.1535   47.579   6.4891   30.594   8.5970 16.98518 10.77114 
1 1 1    8  -14    8 o  110.536   3.3693  160.240   9.7260  165.719   14.087  155.249   13.445  112.157   4.8094  108.569   4.7420 3.587204 6.754013 
1 1 1    8  -14    9 o   83.636   3.5747   91.798   7.8078   80.813   10.692  104.349   11.429   78.071   5.2751   88.834   4.9459 -10.76263 7.231092 
1 1 1    8  -14   10 o   81.746   3.6444   87.724   7.7801   93.952   11.295   82.102   10.732   84.220   5.1603   78.688   5.2527 5.531754 7.363373 
1 1 1    8  -14   11 o   93.499   4.0389  114.931   9.8619  121.279   16.403  111.338   12.342   95.282   6.6336   91.685   5.1755 3.596260 8.413692 
1 1 1    8  -14   12 o   95.358   3.5456  119.401   8.8296  123.379   12.743  115.728   12.246   96.523   5.0729   93.484   5.0346 3.038757 7.147187 
1 1 1    8  -14   13 o   21.647   7.2740   5.9228   4.8573   12.240   6.9376  -0.1512   6.8028   29.718   8.5069   18.378   7.8906 11.34058 11.60292 
1 1 1    8  -14   14 o   59.125   4.2567   46.307   6.5287   47.146   9.2277   45.466   9.2381   59.237   6.0498   58.126   6.1806 1.111153 8.648732 
1 1 1    8  -14   15 o   66.005   3.9449   57.593   6.7688   61.521   9.7442   53.931   9.4096   67.831   5.5494   63.426   5.7431 4.404499 7.986144 
1 1 1    8  -14   16 o   42.408   4.8478   24.133   5.2724   24.669   7.6625   23.652   7.2660   42.233   7.2061   41.405   6.9671 0.8276100 10.02338 
1 1 1    8  -14   17 o   98.473   3.4764  127.773   8.9400  119.752   12.471  136.252   12.823   94.728   5.0594  101.256   4.8491 -6.527931 7.007944 
1 1 1    8  -14   18 o   66.167   3.8022   58.113   6.5425   64.525   9.3907   52.066   9.1203   69.245   5.2316   61.986   5.6979 7.258999 7.735336 
1 1 1    8  -14   19 o   22.582   6.5117   7.1420   4.0516   7.7309   5.5081   6.4478   5.9808   23.768   7.7375   22.617   8.0473 1.150902 11.16365 
1 1 1    8  -14   20 o   74.218   3.6292   73.128   7.0342   75.880   9.9991   70.432   9.8973   74.823   5.1486   71.995   5.3013 2.827156 7.389987 
1 1 1    8  -14   21 o   26.526   6.0184   10.025   4.0735   9.0811   5.9551   10.854   5.5843   25.175   8.0311   27.248   7.5743 -2.073072 11.03940 
1 1 1    8  -14   22 o   52.277   4.1083   36.957   5.5636   38.101   8.0130   35.892   7.7308   52.106   5.9981   50.574   5.9683 1.531731 8.461511 
1 1 1    8  -14   23 o   43.646   4.5796   26.192   5.1421   25.642   7.2930   26.735   7.2512   41.910   6.9038   42.949   6.6822 -1.038963 9.608064 
1 1 1    8  -14   24 o   13.238   5.6462   0.4189   3.4418  -2.4376   4.5640   4.1854   5.2407   12.953   5.9419   19.048   7.3818 -6.094389 9.476125 
1 1 1    8  -14   25 o   25.912   5.7048   9.8441   3.7560   7.6390   5.0748   12.515   5.5853   22.538   7.4313   28.379   7.4438 -5.841290 10.51832 
1 1 1    8  -14   26 o   38.134   4.6505   20.510   4.5354   20.325   6.2390   20.717   6.6048   36.523   6.7910   36.589   7.1685 -0.6573105E-01 9.874466 
1 1 1    8  -14   27 o   26.628   5.6972   10.575   3.8421   8.9828   5.2586   12.399   5.6272   23.715   7.5449   27.703   7.5649 -3.987936 10.68424 
1 1 1    8  -13    0 o  142.528   3.4054  266.303   12.676  280.575   18.260  253.029   17.610  146.018   4.7885  138.648   4.8635 7.369873 6.825172 
1 1 1    8  -13    1 o   79.503   5.0289   83.554   10.387   0.0000   0.0000   83.554   10.387  ?   ?    79.503   5.0289 0.000000 5.028933 
1 1 1    8  -13    2 o  120.043   3.3013  188.840   10.349  193.619   14.783  184.247   14.494  121.336   4.6652  118.358   4.6892 2.977394 6.614607 
1 1 1    8  -13    3 o   61.851   3.8905   50.396   6.2521   52.871   8.8332   47.911   8.8504   63.104   5.4124   59.989   5.7186 3.114918 7.873806 
1 1 1    8  -13    4 o  133.755   3.3003  234.445   11.528  240.577   16.591  228.722   16.029  135.244   4.6974  131.879   4.6542 3.365463 6.612676 
1 1 1    8  -13    5 o   29.599   6.1564   12.004   4.6037   12.445   6.4640   11.550   6.5583   30.034   8.0692   29.035   8.2571 0.9987965 11.54521 
1 1 1    8  -13    6 o   90.185   4.8015  107.328   11.268   0.0000   0.0000  107.328   11.268  ?   ?    90.185   4.8015 0.000000 4.801467 
1 1 1    8  -13    7 o   83.418   3.5169   91.248   7.6615  104.868   11.444   80.185   10.314   89.112   4.9368   77.855   5.1010 11.25755 7.098714 
1 1 1    8  -13    8 o  102.812   3.3404  138.561   8.9689  139.280   12.696  137.845   12.672  102.880   4.7255  102.346   4.7410 0.5339432 6.693847 
1 1 1    8  -13    9 o  115.882   3.3397  176.043   10.107  178.533   14.465  173.669   14.128  116.463   4.7559  114.874   4.7092 1.588318 6.692918 
1 1 1    8  -13   10 o   54.280   4.0800   38.920   5.7413   36.582   7.9859   41.421   8.2598   52.268   5.9569   55.699   5.7617 -3.431358 8.287480 
1 1 1    8  -13   11 f  115.697   3.4332  175.559   10.373  182.999   14.677  168.133   14.664  117.883   4.7675  112.952   4.9711 4.931297 6.887721 
1 1 1    8  -13   12 o  152.918   3.4886  306.779   13.932  332.039   20.651  285.680   18.874  158.703   4.9827  147.228   4.9089 11.47467 6.994564 
1 1 1    8  -13   13 o   92.009   3.4783  111.089   8.3578  119.815   12.274  103.546   11.412   95.187   4.9549   88.470   4.9594 6.717285 7.010466 
1 1 1    8  -13   14 o   56.457   4.1338   42.157   6.0525   36.328   8.3102   48.741   8.8327   51.941   6.2520   60.411   5.6648 -8.470287 8.436662 
1 1 1    8  -13   15 o   56.322   4.0891   41.976   5.9735   37.994   8.2544   46.353   8.6555   53.141   6.0560   58.851   5.7034 -5.709377 8.318865 
1 1 1    8  -13   16 o   88.970   3.5624  104.061   8.2772  104.848   11.883  103.320   11.536   88.839   5.1439   88.220   5.0281 0.6188812 7.193164 
1 1 1    8  -13   17 o   61.468   5.5403   50.644   8.7980   50.644   8.7980   0.0000   0.0000   61.468   5.5403  ?   ?  0.000000 5.540272 
1 1 1    8  -13   18 o   57.141   3.9846   43.326   5.9088   41.870   8.2692   44.844   8.4462   55.683   5.7703   57.674   5.6816 -1.990963 8.097933 
1 1 1    8  -13   19 o   50.295   4.2342   33.789   5.5098   34.965   7.8867   32.668   7.7006   50.581   6.0932   48.840   6.1755 1.741104 8.675484 
1 1 1    8  -13   20 o   80.657   3.5432   86.097   7.4634   79.375   10.340   93.408   10.783   76.699   5.1930   83.335   4.9775 -6.636681 7.193305 
1 1 1    8  -13   21 o   12.962   5.7167  -0.8471   3.7781  -2.7558   5.2179   1.2564   5.4776   14.112   6.4277   17.255   7.2293 -3.142939 9.673552 
1 1 1    8  -13   22 f   62.538   3.7498   52.306   6.0959   55.294   8.6914   49.413   8.5522   63.582   5.2821   59.957   5.5240 3.625298 7.643010 
1 1 1    8  -13   23 o   41.407   4.4103   23.400   4.6958   23.752   6.5692   23.033   6.7148   40.810   6.3721   40.027   6.6575 0.7828560 9.215585 
1 1 1    8  -13   24 o   37.474   4.5964   19.392   4.4039   17.309   6.1741   21.550   6.2836   34.121   7.1572   38.579   6.4657 -4.457478 9.645231 
1 1 1    8  -13   25 o   60.822   3.7102   50.056   5.8650   42.555   7.8227   59.686   8.8633   54.903   5.5312   65.334   5.2387 -10.43182 7.618341 
1 1 1    8  -13   26 o   60.360   3.6866   49.563   5.7835   47.317   7.8180   52.277   8.5954   57.817   5.2346   60.555   5.4951 -2.738411 7.589221 
1 1 1    8  -13   27 o   53.182   3.8744   38.895   5.3439   27.601   6.9412   55.333   8.3738   42.953   6.3819   62.275   5.1963 -19.32198 8.229893 
1 1 1    8  -12   14 o   25.204   9.4238   6.6661   8.3517   0.0000   0.0000   6.6661   8.3517  ?   ?    25.204   9.4238 0.000000 9.423822 
1 1 1    8  -12   15 o  131.441   3.4113  226.705   11.710  235.635   16.955  218.561   16.192  133.667   4.8570  128.744   4.8158 4.923065 6.839769 
1 1 1    8  -12   16 o   77.333   3.5798   78.562   7.2296   79.986   10.427   77.244   10.033   77.611   5.1742   76.290   5.0643 1.320686 7.240200 
1 1 1    8  -12   17 f  111.427   3.4427  163.120   10.018  180.332   14.901  148.922   13.534  116.797   4.8851  106.140   4.8825 10.65729 6.906730 
1 1 1    8  -12   18 o  134.482   3.4816  237.873   12.228  250.449   17.820  226.682   16.809  137.480   4.9633  130.811   4.9205 6.669418 6.988948 
1 1 1    8  -12   19 o   25.614   6.3409   9.1545   4.2188   7.2215   6.0340   11.003   5.9009   23.729   8.1067   27.986   7.7884 -4.256742 11.24182 
1 1 1    8  -12   20 o   75.395   3.5416   75.081   6.9734   72.480   9.9924   77.550   9.7362   73.408   5.2469   76.073   4.9273 -2.664795 7.197824 
1 1 1    8  -12   21 o   63.256   3.7223   53.216   6.1219   52.734   8.6364   53.704   8.6790   62.368   5.3544   62.954   5.3290 -0.5857849 7.554300 
1 1 1    8  -12   22 o   50.552   4.0771   34.288   5.3367   31.390   7.4304   37.376   7.6699   47.563   6.1243   52.140   5.7272 -4.576897 8.384990 
1 1 1    8  -12   23 o   17.347   6.2639   3.6358   3.6372   6.3888   5.3593   1.2848   4.9524   21.884   7.6321   16.471   6.8852 5.413374 10.27884 
1 1 1    8  -12   24 o   13.782   5.6861   1.0583   3.3150   0.6789   4.2798   1.6271   5.2410   14.908   6.3254   16.992   7.0913 -2.083985 9.502478 
1 1 1    8  -12   25 o   99.954   5.0523  138.042   13.145   0.0000   0.0000  138.042   13.145  ?   ?    99.954   5.0523 0.000000 5.052262 
1 1 1    8  -12   26 o   30.032   5.1871   12.857   3.9211   8.9866   5.0206   18.910   6.2785   24.309   7.3128   35.468   7.0268 -11.15915 10.14159 
1 1 1    8  -12   27 o   16.707   6.1942   3.5189   3.5933  -0.3247   4.7792   8.5175   5.4502   14.498   6.4100   23.425   7.7001 -8.927190 10.01896 
1 1 1    8  -12   28 o   56.258   3.8849   43.526   5.6727   36.502   7.6641   52.035   8.4361   49.794   6.0157   60.137   5.4302 -10.34279 8.104063 
1 1 1    8  -11    0 o  113.429   3.2011  168.418   9.4823  160.050   13.157  177.463   13.678  110.435   4.5619  116.295   4.5038 -5.859734 6.410582 
1 1 1    8  -11    1 o  116.989   3.2287  179.154   9.8642  198.188   14.612  163.219   13.370  122.897   4.5529  111.525   4.5907 11.37246 6.465516 
1 1 1    8  -11    2 f  133.261   3.2173  232.449   11.197  249.981   16.476  217.407   15.262  138.024   4.5710  128.722   4.5401 9.302231 6.442572 
1 1 1    8  -11    3 o  185.086   3.4867  448.601   16.853  431.323   23.185  467.959   24.541  181.233   4.8986  188.755   4.9785 -7.522354 6.984416 
1 1 1    8  -11    4 o   59.652   3.7056   46.795   5.7441   53.653   8.2652   40.389   7.9887   63.715   5.0076   55.125   5.6282 8.589649 7.533445 
1 1 1    8  -11    5 o  189.673   3.5145  471.201   17.408  455.588   24.099  488.239   25.174  186.222   4.9554  192.769   5.0007 -6.546860 7.040052 
1 1 1    8  -11    6 o   82.845   3.3633   89.880   7.2766   85.667   10.247   94.166   10.335   80.604   4.8909   84.552   4.6992 -3.947533 6.782577 
1 1 1    8  -11    7 o   18.117   6.6644   3.4494   4.1448   5.7708   5.8281   1.0738   5.8957   22.374   7.9457   18.153   7.5439 4.221329 10.95649 
1 1 1    8  -11    8 o  124.231   3.2476  202.105   10.536  200.731   14.908  203.477   14.893  123.626   4.6176  124.474   4.5815 -0.8481979 6.504749 
1 1 1    8  -11    9 o  138.911   3.3014  252.742   11.976  246.855   16.820  258.796   17.057  137.067   4.6988  140.351   4.6537 -3.284134 6.613322 
1 1 1    8  -11   10 o   81.340   3.3281   86.677   7.0696   85.529   9.8647   87.890   10.137   80.531   4.7111   81.628   4.7759 -1.096939 6.708508 
1 1 1    8  -11   11 o  133.494   3.3135  233.496   11.552  242.073   16.620  225.480   16.067  135.690   4.6901  130.956   4.6980 4.734482 6.638419 
1 1 1    8  -11   12 o   80.218   4.9245   85.001   10.267   85.001   10.267   0.0000   0.0000   80.218   4.9245  ?   ?  0.000000 4.924548 
1 1 1    8  -11   13 o  164.061   5.2794  354.776   22.619  343.412   31.359  367.102   32.658  160.660   7.4741  166.086   7.5295 -5.425964 10.60918 
1 1 1    8  -11   17 o   71.168   4.1802   66.894   7.7351   69.705   10.080   62.868   12.063   72.390   5.3702   68.328   6.8528 4.061714 8.706293 
1 1 1    8  -11   18 o  129.887   3.3860  221.605   11.485  241.268   17.099  205.439   15.504  135.108   4.8460  124.699   4.7608 10.40850 6.793288 
1 1 1    8  -11   19 o   93.535   3.4376  115.059   8.3970  122.944   12.287  108.150   11.502   96.211   4.9065   90.224   4.8999 5.987221 6.934187 
1 1 1    8  -11   20 f   20.184   6.6009   5.3278   4.0071  -0.0789   5.3908   12.004   5.9904   16.329   7.0179   29.147   7.7398 -12.81804 10.44776 
1 1 1    8  -11   21 o   94.497   3.4056  117.900   8.4044  121.201   12.052  114.775   11.726   95.150   4.8663   92.587   4.8668 2.563339 6.882365 
1 1 1    8  -11   22 o   65.871   3.6478   57.688   6.2506   59.957   9.0037   55.577   8.6844   66.545   5.2229   64.048   5.2378 2.496910 7.396870 
1 1 1    8  -11   23 o   35.104   4.8189   16.875   4.3012   22.382   6.2456   11.906   5.9321   39.982   6.1809   28.551   7.7550 11.43153 9.916872 
1 1 1    8  -11   24 o   45.638   4.0586   28.147   4.7867   32.440   6.7947   23.917   6.7444   48.384   5.4737   40.965   6.5231 7.418896 8.515351 
1 1 1    8  -11   25 o   60.617   3.6948   49.443   5.8210   45.180   7.8833   54.555   8.6317   57.015   5.3573   62.715   5.3205 -5.699764 7.550406 
1 1 1    8  -11   26 o   52.512   3.8875   37.428   5.2933   38.106   7.2667   36.662   7.7262   52.079   5.4224   50.722   5.9455 1.357040 8.046855 
1 1 1    8  -11   27 o   14.658   5.8682   1.9192   3.4084   4.1639   4.9326  -0.1320   4.7152   18.600   7.1746   14.620   6.4192 3.980318 9.627046 
1 1 1    8  -11   28 o   35.446   4.8126   17.835   4.3398   19.290   6.1606   16.403   6.1144   35.495   6.8946   32.293   7.4078 3.201981 10.11979 
1 1 1    8  -10    0 o  341.825   4.8115  1532.21   42.951  1558.30   61.813  1507.86   59.726  343.960   6.8814  338.399   6.7584 5.561127 9.645146 
1 1 1    8  -10    1 o  196.922   3.5098  507.477   18.050  527.430   26.312  489.741   24.807  200.522   5.0245  193.244   4.9155 7.278442 7.029052 
1 1 1    8  -10    2 o  176.464   3.3841  407.448   15.595  396.656   21.684  419.011   22.446  173.934   4.7738  178.763   4.8080 -4.828873 6.775390 
1 1 1    8  -10    3 o  117.194   3.1456  179.664   9.6273  189.967   14.078  170.611   13.195  120.396   4.4774  114.102   4.4282 6.293770 6.297304 
1 1 1    8  -10    4 o   45.018   4.3836   26.808   5.0882   25.135   7.2718   28.414   7.1222   43.202   6.6593   46.099   6.0631 -2.897713 9.005978 
1 1 1    8  -10    5 o   74.964   3.4451   73.553   6.7445   70.236   9.5776   76.815   9.4991   72.983   5.0562   76.377   4.7866 -3.394081 6.962533 
1 1 1    8  -10    6 o   60.454   3.6052   48.022   5.6658   53.084   8.1771   43.347   7.8578   63.402   4.9787   57.203   5.3211 6.198978 7.287044 
1 1 1    8  -10    7 f   92.964   3.1929  113.109   7.7516  112.194   10.929  114.036   10.997   92.480   4.5250   93.237   4.5162 -0.7570267 6.393096 
1 1 1    8  -10    8 o  247.226   3.9666  801.127   25.610  783.003   35.520  820.750   36.959  243.963   5.5751  249.743   5.6668 -5.780365 7.949430 
1 1 1    8  -10    9 o   61.728   3.6157   50.090   5.8033   56.488   8.6355   44.822   7.8366   65.360   5.0995   58.157   5.2152 7.203259 7.294068 
1 1 1    8  -10   10 o   24.636   6.2718   8.3150   4.0456   10.085   5.8162   6.6559   5.6311   27.239   7.7862   23.175   7.8318 4.064461 11.04365 
1 1 1    8  -10   11 o  167.089   3.4035  365.743   14.851  365.270   21.006  366.216   20.999  166.708   4.8250  166.926   4.8171 -0.2175751 6.818034 
1 1 1    8  -10   12 o  162.709   3.3683  346.870   14.313  355.482   20.583  338.808   19.916  164.430   4.7932  160.537   4.7504 3.892700 6.748420 
1 1 1    8  -10   13 o  206.697   5.2247  562.658   28.202   0.0000   0.0000  562.658   28.202  ?   ?   206.697   5.2247 0.000000 5.224669 
1 1 1    8  -10   14 o  160.102   3.4043  335.980   14.234  358.990   21.058  316.626   19.314  165.163   4.8822  155.140   4.7670 10.02303 6.823529 
1 1 1    8  -10   15 o   36.026   5.1000   17.429   4.6642   10.122   6.1941   26.998   7.0883   27.321   8.1008   44.760   6.2332 -17.43833 10.22134 
1 1 1    8  -10   19 o   97.424   3.3376  124.677   8.4916  116.055   11.746  134.117   12.291   93.573   4.8230  100.758   4.6709 -7.185051 6.714080 
1 1 1    8  -10   20 o   67.878   3.7537   60.888   6.6280   62.378   9.2572   59.319   9.4942   68.329   5.2275   66.537   5.5135 1.791092 7.597711 
1 1 1    8  -10   21 o   13.916   5.8526   0.4576   3.6124  -3.8733   4.7555   6.3660   5.5545   12.813   5.9444   22.431   7.7728 -9.617304 9.785338 
1 1 1    8  -10   22 o   61.836   3.6962   50.797   5.9416   58.049   8.7202   44.513   8.1174   65.617   5.1296   57.273   5.4946 8.343815 7.516907 
1 1 1    8  -10   23 o   63.606   3.6024   53.824   5.9594   40.827   8.0674   69.434   8.8415   54.568   5.7475   71.803   4.7418 -17.23524 7.451047 
1 1 1    8  -10   24 o   56.863   3.7168   43.257   5.4891   37.296   7.4809   50.211   8.0789   51.991   5.5980   60.636   5.1506 -8.644997 7.606989 
1 1 1    8  -10   25 o   13.895   5.6809   1.2138   3.2717   0.9585   4.3319   1.5529   4.9918   15.246   6.4104   16.646   6.9315 -1.399652 9.441353 
1 1 1    8  -10   26 o   60.554   3.7347   49.481   5.8773   49.482   8.1220   49.479   8.5154   59.618   5.2710   59.418   5.5521 0.2000847 7.655681 
1 1 1    8  -10   27 f   24.091   5.9705   8.5467   3.7373   6.9526   5.0707   10.443   5.5299   21.848   7.4316   26.024   7.6374 -4.175982 10.65644 
1 1 1    8  -10   28 o   19.208   6.3866   5.3373   3.7454   5.3306   5.1891   5.3447   5.4116   19.850   7.4270   19.987   7.5619 -0.1365910 10.59922 
1 1 1    8  -10   29 o   42.044   4.4638   24.773   4.8262   17.920   6.5752   32.779   7.1063   33.522   7.6761   47.310   5.8784 -13.78775 9.668442 
1 1 1    8   -9    0 o  174.425   3.3571  397.885   15.292  429.213   22.684  371.787   20.704  181.014   4.7986  168.481   4.7056 12.53351 6.720801 
1 1 1    8   -9    1 o  160.619   3.2655  337.356   13.698  333.779   19.162  341.093   19.588  159.652   4.5959  161.386   4.6476 -1.734436 6.536205 
1 1 1    8   -9    2 o   80.876   3.3570   85.541   7.0904   92.567   10.123   78.775   9.9346   83.946   4.6354   77.386   4.9415 6.560143 6.775381 
1 1 1    8   -9    3 o  110.171   3.1507  158.711   9.0650  161.983   13.012  155.626   12.636  111.222   4.4798  109.021   4.4382 2.201538 6.306061 
1 1 1    8   -9    4 o   78.600   3.2842   80.796   6.7414   76.300   9.4549   85.446   9.6147   76.166   4.7776   80.640   4.5844 -4.474258 6.621339 
1 1 1    8   -9    5 o   44.614   4.4606   26.329   5.1274   27.572   7.3074   25.123   7.1964   45.379   6.3393   43.236   6.5813 2.143074 9.137794 
1 1 1    8   -9    6 o   93.011   3.2066  113.157   7.7889  113.310   11.073  113.007   10.959   92.992   4.5594   92.871   4.5184 0.1213913 6.419025 
1 1 1    8   -9    7 o   70.704   3.3998   65.415   6.2775   68.215   8.9041   62.649   8.8517   71.972   4.7642   68.936   4.9498 3.035873 6.870089 
1 1 1    8   -9    8 o   96.859   3.1543  122.750   7.9788  115.383   11.076  130.698   11.504   93.808   4.5210   99.850   4.4117 -6.041809 6.316846 
1 1 1    8   -9    9 o   60.222   3.5593   47.654   5.5728   48.880   7.9615   46.476   7.8031   60.803   5.0598   59.274   5.0903 1.529003 7.177257 
1 1 1    8   -9   10 o  135.164   3.1936  239.144   11.273  245.900   16.257  232.886   15.646  136.886   4.5475  133.222   4.4971 3.664185 6.395613 
1 1 1    8   -9   11 f   81.742   3.2077   87.478   6.8474   81.193   9.4088   94.556   9.9843   78.507   4.6093   84.755   4.5272 -6.247406 6.460792 
1 1 1    8   -9   12 o  162.576   3.3571  346.184   14.253  351.982   20.404  340.658   19.919  163.677   4.7734  161.030   4.7367 2.646835 6.724710 
1 1 1    8   -9   13 o  147.099   4.6718  284.352   17.947  284.352   17.947   0.0000   0.0000  147.099   4.6718  ?   ?  0.000000 4.671771 
1 1 1    8   -9   14 o   67.004   3.4094   58.984   5.9461   50.104   8.0747   69.503   8.7886   61.496   5.0732   72.567   4.6622 -11.07125 6.890083 
1 1 1    8   -9   15 o  116.051   3.2378  176.456   9.8129  165.188   13.523  188.990   14.262  112.089   4.6196  119.904   4.5546 -7.815239 6.487287 
1 1 1    8   -9   16 o  177.826   3.5044  414.643   16.274  405.584   22.799  424.055   23.238  175.500   4.9744  179.456   4.9585 -3.956619 7.023588 
1 1 1    8   -9   20 o   57.637   3.7530   43.905   5.6182   45.264   8.2581   42.734   7.6657   58.132   5.5053   56.534   5.2521 1.597153 7.608731 
1 1 1    8   -9   21 o   68.152   3.5691   61.364   6.3302   69.593   9.4139   54.573   8.5524   72.190   5.0248   63.842   5.1741 8.347691 7.212494 
1 1 1    8   -9   22 o  117.580   3.3650  182.417   10.333  181.750   14.764  183.057   14.466  116.717   4.8435  117.196   4.7266 -0.4782562 6.767578 
1 1 1    8   -9   23 o  103.673   3.3658  142.123   9.1129  132.435   12.675  152.488   13.111   99.394   4.8831  106.754   4.7029 -7.360023 6.779501 
1 1 1    8   -9   24 o   91.172   3.3731  110.199   8.0313  111.199   11.549  109.263   11.176   90.714   4.8931   89.993   4.7724 0.7211456 6.835110 
1 1 1    8   -9   25 o   50.592   3.8597   34.436   5.0611   36.936   7.1689   31.953   7.1461   51.707   5.3881   47.830   5.8424 3.876949 7.947679 
1 1 1    8   -9   26 o   57.477   3.8184   44.568   5.6988   44.589   8.1014   44.548   8.0179   56.495   5.5632   56.507   5.5031 -0.1211166E-01 7.825162 
1 1 1    8   -9   27 o   61.818   5.4721   53.694   8.7428   0.0000   0.0000   53.694   8.7428  ?   ?    61.818   5.4721 0.000000 5.472103 
1 1 1    8   -9   28 o   41.533   4.3649   23.937   4.6635   23.680   6.5093   24.208   6.6845   39.988   6.4528   40.355   6.5686 -0.3672485 9.207893 
1 1 1    8   -9   29 o   17.655   6.4523   4.1442   3.8761   4.1146   5.6825   4.1700   5.3008   18.937   7.5785   18.706   7.3729 0.2302990 10.57322 
1 1 1    8   -8    1 f  169.217   3.2663  374.302   14.434  374.423   20.434  374.182   20.392  169.152   4.6258  169.098   4.6178 0.5389404E-01 6.536209 
1 1 1    8   -8    2 o   92.477   3.1748  111.785   7.6675  106.692   10.663  117.239   11.034   90.184   4.5419   94.658   4.4634 -4.474533 6.367980 
1 1 1    8   -8    3 o  154.858   3.2336  313.483   13.077  313.812   18.551  313.157   18.438  154.852   4.5873  154.692   4.5640 0.1597900 6.470943 
1 1 1    8   -8    4 o  103.892   4.4700  141.255   12.128   0.0000   0.0000  141.255   12.128  ?   ?   103.892   4.4700 0.000000 4.469981 
1 1 1    8   -8    5 o  226.610   3.7234  671.665   22.035  654.855   30.453  690.137   31.923  223.575   5.2158  229.503   5.3263 -5.927643 7.454801 
1 1 1    8   -8    6 o  141.541   4.5420  262.314   16.789   0.0000   0.0000  262.314   16.789  ?   ?   141.541   4.5420 0.000000 4.542050 
1 1 1    8   -8    7 f   52.918   3.7698   36.827   5.1757   35.464   7.2010   38.283   7.4441   51.724   5.4110   53.766   5.3736 -2.042297 7.625889 
1 1 1    8   -8    8 o  129.385   3.1471  218.950   10.634  224.102   15.270  214.099   14.817  130.789   4.4706  127.840   4.4381 2.949371 6.299463 
1 1 1    8   -8    9 o  139.749   3.1874  255.504   11.633  252.682   16.453  258.325   16.449  138.839   4.5378  140.387   4.4867 -1.547974 6.381398 
1 1 1    8   -8   10 o  213.768   3.6639  598.398   20.454  632.805   30.241  569.387   27.769  219.493   5.2758  208.242   5.1062 11.25009 7.342155 
1 1 1    8   -8   11 o  101.473   4.4592  135.083   11.817   0.0000   0.0000  135.083   11.817  ?   ?   101.473   4.4592 0.000000 4.459248 
1 1 1    8   -8   12 o  174.106   3.4358  396.993   15.622  407.958   22.531  386.842   21.678  176.225   4.8958  171.617   4.8370 4.608841 6.882246 
1 1 1    8   -8   13 o  159.322   3.3563  332.456   13.965  344.325   20.191  321.572   19.335  161.890   4.7757  156.459   4.7321 5.431549 6.723072 
1 1 1    8   -8   14 o   87.110   4.5699   99.954   10.360   0.0000   0.0000   99.954   10.360  ?   ?    87.110   4.5699 0.000000 4.569947 
1 1 1    8   -8   15 o   43.886   4.1124   25.497   4.6582   22.576   6.3615   28.874   6.8397   40.906   6.1448   46.444   5.7630 -5.537426 8.424437 
1 1 1    8   -8   16 o  122.480   3.1931  196.529   10.214  203.789   14.739  189.823   14.166  124.513   4.5327  120.174   4.5139 4.339012 6.396888 
1 1 1    8   -8   17 o   19.831   6.3628   5.0860   3.7339   6.0339   5.1820   4.0624   5.3848   22.092   7.5128   20.140   7.5598 1.952007 10.65800 
1 1 1    8   -8   20 o   98.390   3.3034  127.124   8.4879  118.543   11.876  136.086   12.136   94.591   4.8235  101.535   4.5768 -6.944664 6.649313 
1 1 1    8   -8   21 o   88.834   3.3368  103.774   7.7412   95.930   10.733  112.279   11.176   84.945   4.8585   91.981   4.6677 -7.035736 6.737423 
1 1 1    8   -8   22 o   26.189   5.9315   9.5664   3.9625   14.578   5.7165   4.9316   5.4976   32.184   7.0007   20.853   7.6747 11.33052 10.38803 
1 1 1    8   -8   23 o   48.876   3.9239   31.883   4.9664   30.294   7.0627   33.438   6.9849   47.008   5.8820   49.563   5.4885 -2.555794 8.044967 
1 1 1    8   -8   24 o   24.224   5.9042   8.2972   3.7011   8.1531   5.1196   8.4550   5.3566   24.054   7.4148   24.477   7.5910 -0.4227791 10.61141 
1 1 1    8   -8   25 o   60.682   3.5986   49.215   5.6773   50.799   8.0751   47.667   7.9836   60.948   5.1208   58.966   5.2390 1.982430 7.325994 
1 1 1    8   -8   26 o   48.574   3.9501   31.901   4.9674   30.901   6.8854   32.986   7.1732   46.934   5.7370   48.485   5.7790 -1.551003 8.143078 
1 1 1    8   -8   27 o   27.057   5.7195   10.566   3.9149   12.592   5.8409   8.9142   5.2752   28.737   7.6482   24.406   7.5272 4.330629 10.73093 
1 1 1    8   -8   28 o   34.691   4.8892   16.968   4.3066   16.221   5.9364   17.798   6.2570   32.606   7.1669   34.147   7.2411 -1.540497 10.18813 
1 1 1    8   -8   29 o   39.003   4.7464   21.459   4.7349   25.791   6.9275   17.661   6.4866   41.461   6.6208   33.476   7.5941 7.984161 10.07500 
1 1 1    8   -7    0 o  335.784   4.6897  1474.86   41.124  1468.67   57.954  1481.13   58.365  334.784   6.6286  336.198   6.6476 -1.414276 9.387706 
1 1 1    8   -7    1 o  196.622   3.4589  505.295   17.761  531.594   26.048  482.444   24.281  201.574   4.9482  192.037   4.8415 9.536514 6.922824 
1 1 1    8   -7    2 f  155.861   3.1965  317.466   13.011  321.323   18.394  313.605   18.406  156.742   4.4937  154.845   4.5515 1.897217 6.396083 
1 1 1    8   -7    3 o  142.024   4.4610  263.818   16.546  263.818   16.546   0.0000   0.0000  142.024   4.4610  ?   ?  0.000000 4.461024 
1 1 1    8   -7    4 o  177.956   3.3217  413.916   15.437  408.341   21.519  419.826   22.158  176.671   4.6641  179.133   4.7366 -2.461960 6.647500 
1 1 1    8   -7    5 o  142.313   3.1226  264.702   11.605  267.467   16.495  261.992   16.331  142.988   4.4173  141.517   4.4188 1.471069 6.248041 
1 1 1    8   -7    7 o  174.574   3.3292  398.480   15.178  404.938   21.735  392.333   21.204  175.863   4.7325  173.108   4.6904 2.754562 6.663049 
1 1 1    8   -7    8 o  148.459   3.1857  288.194   12.351  291.892   17.677  284.667   17.264  149.301   4.5338  147.446   4.4834 1.854935 6.376227 
1 1 1    8   -7    9 o  167.490   3.3170  366.945   14.509  370.592   20.659  363.395   20.381  168.172   4.7038  166.533   4.6862 1.638702 6.639805 
1 1 1    8   -7   10 o  186.044   3.4257  452.932   16.644  458.783   23.829  447.360   23.257  187.033   4.8786  184.700   4.8217 2.333786 6.859312 
1 1 1    8   -7   11 o  142.914   3.2016  267.271   11.949  252.330   16.400  284.177   17.445  138.712   4.5272  147.204   4.5379 -8.492035 6.410064 
1 1 1    8   -7   12 o  192.489   3.5105  485.217   17.647  512.922   26.048  461.713   23.992  197.604   5.0476  187.512   4.8993 10.09108 7.034315 
1 1 1    8   -7   13 o  127.427   3.2074  212.573   10.674  226.028   15.699  201.008   14.555  131.221   4.5811  123.756   4.5036 7.464806 6.424093 
1 1 1    8   -7   14 o  195.377   5.0893  501.976   25.967  501.976   25.967   0.0000   0.0000  195.377   5.0893  ?   ?  0.000000 5.089321 
1 1 1    8   -7   15 o  103.270   3.1481  139.658   8.4901  145.635   12.414  134.407   11.637  105.296   4.5146  101.170   4.4045 4.125931 6.307195 
1 1 1    8   -7   16 o   57.156   3.5903   42.994   5.3317   40.995   7.5013   45.035   7.5797   55.556   5.2318   58.288   5.0287 -2.731800 7.256682 
1 1 1    8   -7   17 o   30.477   5.2820   12.583   4.0517   11.049   5.5587   14.321   5.9181   28.320   7.4250   32.225   7.2122 -3.905218 10.35117 
1 1 1    8   -7   18 o   27.059   8.8518   9.5171   7.2056   23.772   11.813   1.0703   9.0932   41.058   10.853   21.995   9.2699 19.06290 14.27276 
1 1 1    8   -7   20 o  144.470   3.8659  274.494   14.586  273.849   18.180  275.657   24.435  144.011   4.8339  143.839   6.5049 0.1722565 8.104316 
1 1 1    8   -7   21 o  104.586   3.2741  143.720   8.9425  145.757   12.581  141.639   12.713  105.012   4.5876  103.486   4.7041 1.526230 6.570727 
1 1 1    8   -7   22 o  150.320   3.3972  297.639   13.336  281.055   18.243  316.673   19.544  145.441   4.8031  154.357   4.8484 -8.915970 6.824695 
1 1 1    8   -7   23 o   84.230   3.2981   93.612   7.2548   98.001   10.344   89.362   10.178   85.629   4.6428   81.695   4.7916 3.933907 6.671971 
1 1 1    8   -7   24 o   24.824   5.7039   8.6642   3.6202   9.0291   4.9148   8.2315   5.3526   25.186   7.1429   24.259   7.5988 0.9276066 10.42896 
1 1 1    8   -7   25 o   34.128   4.6864   15.956   4.0666   16.115   5.5905   15.777   5.9262   33.583   6.6098   33.033   7.0824 0.5505219 9.687582 
1 1 1    8   -7   26 o   79.566   3.4019   84.379   7.0687   85.523   10.034   83.252   9.9596   79.128   4.8796   78.045   4.9116 1.083389 6.923439 
1 1 1    8   -7   27 o   50.858   3.8587   35.018   5.0868   36.936   7.1902   33.097   7.1975   51.365   5.4431   48.373   5.8140 2.992645 7.964317 
1 1 1    8   -7   28 o   40.722   4.3645   22.921   4.5692   17.931   6.1728   28.969   6.7956   34.450   7.0973   44.840   5.9501 -10.38982 9.261477 
1 1 1    8   -7   29 o   21.166   6.2567   6.7068   3.6994   8.8077   5.0834   4.3413   5.3939   23.801   7.3970   18.999   7.4535 4.802652 10.50096 
1 1 1    8   -6    0 o  464.033   6.0546  2818.66   73.371  2763.65  101.313  2879.34  106.399  458.941   8.4530  468.381   8.6985 -9.440063 12.12920 
1 1 1    8   -6    1 o  268.817   4.0124  944.610   28.168  960.134   40.442  929.984   39.255  270.865   5.7173  266.586   5.6385 4.278717 8.029920 
1 1 1    8   -6    2 o   44.120   3.9827   25.653   4.5395   22.920   6.2455   28.713   6.6095   41.427   5.9431   46.515   5.5506 -5.088409 8.132010 
1 1 1    8   -6    3 o   64.718   3.3353   54.879   5.6179   59.243   8.2131   51.042   7.7013   67.141   4.7140   62.290   4.7705 4.850471 6.706665 
1 1 1    8   -6    4 o  424.043   5.6281  2353.42   62.325  2333.62   87.374  2373.92   88.930  421.772   7.9325  425.380   8.0053 -3.608063 11.26980 
1 1 1    8   -6    5 o  360.586   4.9719  1701.09   46.819  1665.69   64.820  1739.70   67.698  356.482   6.9628  364.285   7.1161 -7.803040 9.955830 
1 1 1    8   -6    6 o  231.114   3.7166  698.294   22.432  723.029   32.743  676.414   30.794  235.023   5.3347  227.336   5.1869 7.687134 7.440638 
1 1 1    8   -6    7 o  124.305   3.0745  201.954   9.9808  207.814   14.425  196.573   13.824  126.035   4.3825  122.582   4.3184 3.452797 6.152653 
1 1 1    8   -6    8 f   40.702   4.2460   21.912   4.4468   21.229   6.2320   22.619   6.3469   39.766   6.2035   41.091   6.0997 -1.325260 8.700019 
1 1 1    8   -6    9 o   66.380   3.2879   57.620   5.6997   61.464   8.3557   54.275   7.7947   68.344   4.7103   64.206   4.6809 4.137993 6.640585 
1 1 1    8   -6   10 o   52.745   3.5985   36.570   4.9271   34.787   6.8811   38.446   7.0582   51.242   5.2147   53.915   5.0726 -2.672928 7.274911 
1 1 1    8   -6   11 o  364.834   5.0588  1746.45   48.199  1726.23   67.477  1767.51   68.870  361.852   7.1406  366.122   7.2030 -4.270416 10.14250 
1 1 1    8   -6   12 o  112.435   3.0918  165.412   9.0784  158.299   12.711  172.819   12.971  109.871   4.4299  114.811   4.3260 -4.939568 6.191781 
1 1 1    8   -6   13 o  169.065   3.3507  374.228   14.794  402.643   22.046  350.948   19.954  175.116   4.8206  163.516   4.6729 11.60013 6.713711 
1 1 1    8   -6   14 o   72.212   3.2360   68.274   6.1025   77.423   9.0873   60.758   8.2359   76.664   4.5595   67.864   4.6756 8.799652 6.530660 
1 1 1    8   -6   15 o   96.838   3.8190  122.951   9.6580  102.924   17.235  132.119   11.661   87.761   7.5948  100.310   4.4514 -12.54895 8.803164 
1 1 1    8   -6   16 o   90.247   3.1723  106.668   7.4765  101.637   10.479  111.886   10.671   87.833   4.5842   92.297   4.4270 -4.464462 6.372898 
1 1 1    8   -6   17 o  168.996   3.4038  374.298   15.022  374.093   21.268  374.502   21.221  168.636   4.8294  168.732   4.8158 -0.9559631E-01 6.820190 
1 1 1    8   -6   18 o   27.193   5.5558   10.107   3.8122   15.132   5.7451   6.1530   5.0956   33.184   6.8561   22.169   7.4504 11.01551 10.12494 
1 1 1    8   -6   20 o  137.943   3.8389  250.118   13.829  250.563   17.247  249.318   23.143  137.811   4.7923  136.889   6.4737 0.9219360 8.054522 
1 1 1    8   -6   21 o   22.608   6.1319   7.0368   3.7120   5.6689   5.1478   8.5184   5.3575   21.531   7.4816   25.021   7.5602 -3.490368 10.63632 
1 1 1    8   -6   22 o   89.796   3.2631  106.078   7.6521  105.853   10.870  106.298   10.774   89.234   4.6810   89.439   4.6284 -0.2052689 6.582894 
1 1 1    8   -6   23 o   80.004   3.3393   84.438   6.9770   81.946   9.7041   87.105   10.038   78.265   4.7705   80.694   4.7849 -2.428352 6.756690 
1 1 1    8   -6   24 o   92.864   3.2927  113.974   7.9854  119.531   11.521  108.837   11.078   94.531   4.6669   90.062   4.7265 4.468750 6.642275 
1 1 1    8   -6   25 o   59.841   3.5615   47.736   5.5406   47.367   7.7911   48.113   7.8810   58.979   5.1089   59.436   5.1275 -0.4573021 7.238230 
1 1 1    8   -6   26 o   84.693   3.3637   95.485   7.4398  104.854   10.865   87.214   10.208   87.805   4.7561   79.951   4.9130 7.853905 6.837999 
1 1 1    8   -6   27 o   26.548   5.5395   10.096   3.7164   12.582   5.3975   7.8551   5.1248   29.013   7.1660   23.186   7.4559 5.826601 10.34128 
1 1 1    8   -6   28 o   86.831   4.9214  104.569   11.114   0.0000   0.0000  104.569   11.114  ?   ?    86.831   4.9214 0.000000 4.921411 
1 1 1    8   -6   29 o   25.663   5.9116   9.7880   3.8803   19.344   5.8758   2.3971   5.1673   35.967   6.4945   17.094   7.0797 18.87292 9.607388 
1 1 1    8   -5    0 o  251.804   3.8427  828.658   25.269  853.752   36.667  805.958   34.873  255.469   5.4959  248.225   5.3797 7.244308 7.690626 
1 1 1    8   -5    1 o  131.559   4.3090  226.249   14.804  226.249   14.804   0.0000   0.0000  131.559   4.3090  ?   ?  0.000000 4.308955 
1 1 1    8   -5    2 o  200.619   3.4060  525.916   17.845  537.597   25.622  514.912   24.868  202.762   4.8387  198.441   4.7986 4.321762 6.814706 
1 1 1    8   -5    3 o  345.521   4.7773  1561.10   43.107  1618.09   63.286  1511.76   58.877  351.501   6.8942  339.793   6.6350 11.70825 9.568335 
1 1 1    8   -5    4 o  190.288   3.3812  473.164   16.802  470.685   23.820  475.618   23.705  189.717   4.8077  190.712   4.7596 -0.9945831 6.765202 
1 1 1    8   -5    5 o  304.733   4.3754  1214.17   34.820  1223.55   49.728  1205.14   48.773  305.701   6.2289  303.402   6.1555 2.299591 8.757222 
1 1 1    8   -5    6 o  306.129   4.3985  1225.47   35.165  1209.65   49.210  1241.98   50.267  303.929   6.2000  307.956   6.2503 -4.027588 8.803749 
1 1 1    8   -5    7 o  205.871   3.5399  554.005   19.032  576.941   27.920  534.098   26.011  209.970   5.0917  202.038   4.9299 7.932587 7.087277 
1 1 1    8   -5    8 o  313.474   4.4995  1285.72   36.835  1356.96   55.067  1228.03   49.552  321.677   6.5551  306.083   6.1991 15.59418 9.022085 
1 1 1    8   -5    9 o  102.867   3.0170  138.322   8.1048  144.992   11.778  132.324   11.170  105.260   4.2848  100.558   4.2533 4.701912 6.037377 
1 1 1    8   -5   10 o  230.941   3.7474  697.813   22.601  730.043   33.279  670.220   30.792  235.959   5.4005  226.117   5.2144 9.842590 7.507025 
1 1 1    8   -5   11 o  245.237   3.8755  787.319   24.820  802.489   35.786  773.257   34.454  247.257   5.5420  242.736   5.4351 4.520966 7.762409 
1 1 1    8   -5   12 o  145.645   3.1845  277.552   12.112  286.019   17.478  269.729   16.801  147.696   4.5315  143.434   4.4851 4.261520 6.375784 
1 1 1    8   -5   13 o  124.867   3.1224  204.047   10.182  199.150   14.290  209.096   14.512  123.220   4.4408  126.265   4.4009 -3.044640 6.252091 
1 1 1    8   -5   14 o  102.203   3.1102  136.719   8.3014  133.699   11.594  139.896   11.892  100.948   4.3977  103.260   4.4100 -2.311661 6.227956 
1 1 1    8   -5   15 o  170.815   3.4286  382.210   15.294  391.890   22.283  373.587   21.030  172.668   4.9417  168.624   4.7757 4.043594 6.872179 
1 1 1    8   -5   16 o  130.474   3.2046  222.950   10.919  217.375   15.319  228.707   15.568  128.635   4.5602  131.953   4.5176 -3.317612 6.419045 
1 1 1    8   -5   17 o  121.131   3.1707  192.186   10.030  190.625   14.275  193.709   14.096  120.443   4.5385  121.429   4.4449 -0.9861069 6.352601 
1 1 1    8   -5   18 o   78.374   3.2333   80.486   6.6177   75.762   9.2126   85.521   9.5123   75.754   4.6796   80.527   4.5417 -4.772942 6.521217 
1 1 1    8   -5   20 o  110.188   3.2408  159.263   9.3258  151.638   13.002  167.340   13.383  107.261   4.6418  112.699   4.5472 -5.437851 6.497955 
1 1 1    8   -5   21 o   51.542   3.8187   35.141   5.1035   34.003   7.1974   36.292   7.2377   50.331   5.5691   52.057   5.4026 -1.725845 7.759102 
1 1 1    8   -5   22 o   41.809   4.1978   23.317   4.5214   26.264   6.6565   20.793   6.1607   43.959   5.9514   38.943   6.2706 5.016396 8.645180 
1 1 1    8   -5   23 o   39.701   4.3402   21.160   4.4266   26.804   6.6195   16.595   5.9536   44.285   5.8681   34.386   6.8702 9.899521 9.035174 
1 1 1    8   -5   24 o   23.151   5.6692   7.5204   3.4002   9.7389   4.6753   5.0295   4.9540   26.177   6.7837   20.356   7.3154 5.820478 9.976609 
1 1 1    8   -5   25 o   45.861   4.0123   28.252   4.7570   33.679   6.7476   22.890   6.7074   49.619   5.2888   40.276   6.6060 9.342281 8.462279 
1 1 1    8   -5   26 o   13.230   5.4883   0.8212   3.1128   0.1510   4.1401   1.6927   4.7211   14.296   6.1474   16.472   6.7896 -2.175341 9.159132 
1 1 1    8   -5   27 o   51.226   3.7406   35.408   4.9695   31.609   6.7445   39.920   7.3504   47.482   5.5435   53.553   5.3264 -6.070656 7.687709 
1 1 1    8   -5   28 o   48.168   4.1313   31.735   5.1466   26.988   6.9956   37.337   7.5985   43.057   6.4174   51.215   5.7824 -8.157299 8.638232 
1 1 1    8   -5   29 o   23.750   6.0906   8.4407   3.7957   7.6118   5.1204   9.4517   5.6551   22.405   7.4683   24.550   7.8256 -2.144850 10.81741 
1 1 1    8   -4    0 o  331.156   4.6037  1433.65   39.814  1449.67   56.978  1418.36   55.655  332.799   6.5559  329.197   6.4737 3.602661 9.213491 
1 1 1    8   -4    1 o  321.379   6.3921  1351.72   53.648   0.0000   0.0000  1351.72   53.648  ?   ?   321.379   6.3921 0.000000 6.392053 
1 1 1    8   -4    2 o  150.873   3.0754  297.385   12.117  287.539   16.818  308.015   17.474  148.315   4.3420  153.505   4.3590 -5.189453 6.152553 
1 1 1    8   -4    3 o  181.976   3.2799  432.676   15.587  429.982   21.954  435.415   22.134  181.353   4.6356  182.495   4.6443 -1.141785 6.561854 
1 1 1    8   -4    4 o  279.911   4.1226  1024.10   30.136  1018.78   42.373  1029.55   42.868  279.044   5.8147  280.511   5.8519 -1.466644 8.249509 
1 1 1    8   -4    5 o   87.210   2.9920   99.367   6.8144   99.901   9.7124   98.849   9.5633   87.419   4.2543   86.959   4.2112 0.4601135 5.986053 
1 1 1    8   -4    6 o  173.633   3.2469  393.952   14.723  400.915   21.177  387.437   20.484  175.096   4.6312  172.132   4.5567 2.964417 6.497078 
1 1 1    8   -4    7 o  154.623   3.1564  312.421   12.746  323.027   18.500  302.837   17.585  157.164   4.5073  152.177   4.4249 4.986603 6.316281 
1 1 1    8   -4    8 o  395.736   5.3260  2050.04   55.043  2070.50   78.803  2030.56   76.915  397.191   7.5971  393.371   7.4872 3.820648 10.66648 
1 1 1    8   -4    9 o   80.878   3.0820   85.500   6.5097   87.242   9.2685   83.804   9.1448   81.540   4.3685   79.909   4.3991 1.630745 6.199637 
1 1 1    8   -4   10 o  158.818   3.2035  329.794   13.287  334.452   19.012  325.347   18.576  159.826   4.5550  157.640   4.5123 2.186493 6.411614 
1 1 1    8   -4   11 o  313.701   4.5283  1289.12   37.097  1281.29   52.293  1297.06   52.636  312.242   6.4129  314.157   6.4157 -1.915131 9.071202 
1 1 1    8   -4   12 o  134.081   3.1028  235.173   10.865  239.971   15.570  230.621   15.167  135.316   4.4061  132.657   4.3781 2.659225 6.211414 
1 1 1    8   -4   13 f  150.954   3.2242  298.223   12.710  314.360   18.635  284.184   17.381  154.800   4.6095  147.196   4.5215 7.604294 6.456899 
1 1 1    8   -4   14 f  139.996   3.1853  256.536   11.645  252.933   16.376  260.221   16.563  138.839   4.5165  140.827   4.5037 -1.987961 6.378284 
1 1 1    8   -4   15 o   27.806   7.0910   10.619   5.1653   10.619   5.1653   0.0000   0.0000   27.806   7.0910  ?   ?  0.000000 7.091025 
1 1 1    8   -4   16 o   99.481   3.1150  129.581   8.0926  126.297   11.355  132.971   11.536   98.074   4.4335  100.638   4.3894 -2.563316 6.238815 
1 1 1    8   -4   17 o   24.650   5.6950   8.3286   3.5923   2.8895   5.0004   14.130   5.1642   18.544   7.2038   32.151   6.3757 -13.60754 9.619996 
1 1 1    8   -4   20 o  183.033   3.5478  439.806   16.959  444.238   24.397  435.661   23.590  183.432   5.0929  181.699   4.9713 1.732361 7.116993 
1 1 1    8   -4   21 o   25.514   5.8340   8.9836   3.8026   8.4927   5.4928   9.4353   5.2695   25.060   7.6729   26.157   7.3885 -1.096682 10.65194 
1 1 1    8   -4   22 o   97.413   3.2335  124.751   8.2260  114.659   11.273  136.247   12.031   93.057   4.6386  101.470   4.5401 -8.412407 6.490699 
1 1 1    8   -4   23 o   74.871   3.3518   73.912   6.5536   72.382   9.3392   75.397   9.1989   73.539   4.8908   75.126   4.7126 -1.586891 6.791771 
1 1 1    8   -4   24 f   67.429   3.4459   60.275   6.0476   53.873   8.2494   67.713   8.8919   63.192   5.0407   70.979   4.8257 -7.786934 6.978258 
1 1 1    8   -4   25 o  100.672   3.2694  134.201   8.5956  126.694   11.846  142.549   12.491   97.117   4.6708  103.032   4.6424 -5.915070 6.585457 
1 1 1    8   -4   26 o   20.171   5.9232   5.7469   3.3253   4.2283   4.3331   7.9224   5.1864   18.662   6.8218   23.530   7.4936 -4.868809 10.13366 
1 1 1    8   -4   27 o   16.734   6.0001   3.4958   3.3309   0.2181   4.4359   7.7331   5.0436   14.708   6.3439   23.056   7.3948 -8.347873 9.743133 
1 1 1    8   -4   28 o   14.798   5.8237   2.0843   3.3026   3.8103   4.3671  -0.2215   5.0477   17.917   6.7897   15.129   6.6421 2.788623 9.498266 
1 1 1    8   -4   29 o   15.830   6.2725   2.5228   3.8557  -0.8845   5.3715   6.1446   5.5379   14.951   6.6911   20.910   7.7016 -5.959173 10.20226 
1 1 1    8   -3    0 o  237.176   3.6781  735.043   22.782  730.889   32.107  739.255   32.330  236.421   5.2002  237.769   5.2066 -1.348679 7.358727 
1 1 1    8   -3    1 o  320.796   4.5045  1345.20   37.737  1323.56   52.394  1368.53   54.400  318.042   6.3081  323.386   6.4414 -5.343811 9.015761 
1 1 1    8   -3    2 o  244.350   3.7672  780.222   24.040  793.375   34.571  767.908   33.451  246.305   5.3746  242.326   5.2858 3.979416 7.538339 
1 1 1    8   -3    3 o  353.206   4.8427  1631.08   44.670  1636.56   63.429  1625.68   62.919  353.571   6.8694  352.398   6.8368 1.172638 9.691770 
1 1 1    8   -3    4 o  236.966   3.7239  733.798   23.045  755.419   33.372  714.089   31.862  240.335   5.3170  233.674   5.2212 6.660339 7.451928 
1 1 1    8   -3    5 o   79.900   3.0151   83.404   6.2914   79.392   8.8285   87.544   8.9678   77.809   4.3623   81.729   4.2160 -3.920059 6.066633 
1 1 1    8   -3    6 o  159.010   4.4353  330.567   18.418   0.0000   0.0000  330.567   18.418  ?   ?   159.010   4.4353 0.000000 4.435270 
1 1 1    8   -3    7 o  298.708   4.3130  1166.62   33.645  1166.74   47.647  1166.51   47.517  298.525   6.1117  298.498   6.0956 0.2731323E-01 8.631812 
1 1 1    8   -3    8 o   75.121   3.1559   73.746   6.1912   80.424   9.0736   67.928   8.4690   78.290   4.4563   71.924   4.5320 6.366493 6.355956 
1 1 1    8   -3    9 o  104.699   3.0043  143.265   8.2144  146.299   11.773  140.386   11.467  105.754   4.2627  103.596   4.2386 2.158272 6.011361 
1 1 1    8   -3   10 o  142.749   3.1009  266.393   11.560  274.728   16.648  258.633   16.064  144.879   4.4002  140.573   4.3757 4.305954 6.205511 
1 1 1    8   -3   11 o  223.650   3.7090  654.469   21.663  664.883   31.107  644.663   30.186  225.184   5.2897  221.747   5.2126 3.437149 7.426444 
1 1 1    8   -3   12 f  151.482   3.1856  300.182   12.602  301.442   17.872  298.936   17.773  151.659   4.5124  151.028   4.5062 0.6309662 6.377123 
1 1 1    8   -3   13 o   84.333   3.0586   93.052   6.7363   91.002   9.4977   95.127   9.5556   83.197   4.3868   85.077   4.3150 -1.879433 6.153316 
1 1 1    8   -3   14 o  156.317   3.2436  319.852   13.241  323.019   18.868  316.778   18.588  156.893   4.6049  155.374   4.5809 1.518967 6.495384 
1 1 1    8   -3   15 o   45.209   3.7764   26.971   4.4178   29.487   6.4152   24.702   6.0928   47.057   5.3133   42.975   5.5592 4.082085 7.689969 
1 1 1    8   -3   16 o   76.282   4.4863   76.670   8.8980   0.0000   0.0000   76.670   8.8980  ?   ?    76.282   4.4863 0.000000 4.486330 
1 1 1    8   -3   17 o   71.729   3.2563   67.396   6.0998   69.066   8.8537   65.886   8.4157   72.337   4.7125   70.666   4.5850 1.671127 6.574916 
1 1 1    8   -3   19 o   58.800   4.7454   45.807   7.2248   51.470   10.186   40.073   10.249   62.010   6.3811   54.384   7.4091 7.625584 9.778213 
1 1 1    8   -3   20 o  124.821   3.2402  204.347   10.562  189.906   14.446  220.935   15.482  120.057   4.6076  129.502   4.5779 -9.444763 6.495125 
1 1 1    8   -3   21 o   63.493   3.4891   53.122   5.7631   49.713   7.9734   56.850   8.3395   61.110   5.0411   65.405   4.9184 -4.294598 7.043025 
1 1 1    8   -3   22 o   53.381   3.5912   37.683   4.9772   32.488   6.6354   44.367   7.5262   49.181   5.2472   57.607   5.0538 -8.425709 7.285179 
1 1 1    8   -3   23 o   40.799   4.2312   22.297   4.4426   20.391   6.0791   24.482   6.5086   38.420   6.2755   42.241   6.0748 -3.821266 8.734147 
1 1 1    8   -3   24 o   74.351   3.4154   73.085   6.6316   74.720   9.3389   71.422   9.4186   74.580   4.8207   72.840   4.9812 1.740387 6.931949 
1 1 1    8   -3   25 o   70.397   3.4559   65.730   6.3534   59.668   8.7431   72.512   9.2484   66.302   5.0883   73.241   4.8629 -6.939461 7.038355 
1 1 1    8   -3   26 o   28.789   5.3180   11.641   3.8509   15.802   5.5679   7.8248   5.3318   33.090   6.6735   23.446   7.6116 9.643507 10.12289 
1 1 1    8   -3   27 o   44.040   4.1448   26.409   4.7109   31.043   6.7360   21.971   6.5908   47.028   5.5944   38.862   6.7383 8.165707 8.757986 
1 1 1    8   -3   28 o   17.483   6.2127   3.9959   3.5636   3.1122   5.0083   4.9022   5.0718   17.799   7.1177   19.626   7.3427 -1.827602 10.22630 
1 1 1    8   -3   29 o   22.961   6.4651   7.9666   4.0413   10.676   5.9749   5.6817   5.4869   25.896   8.0148   20.408   7.6369 5.488079 11.07064 
1 1 1    8   -2    0 o  707.150   12.503  6581.15  230.900   0.0000   0.0000  6581.15  230.900  ?   ?   707.150   12.503 0.000000 12.50314 
1 1 1    8   -2    1 o  385.448   5.1786  1942.61   52.128  1946.47   73.952  1938.80   73.490  385.567   7.3444  384.811   7.3128 0.7561340 10.36427 
1 1 1    8   -2    3 o  118.591   2.9189  183.722   9.0400  175.149   12.508  193.097   13.080  115.765   4.1373  121.552   4.1206 -5.787315 5.839194 
1 1 1    8   -2    4 o  131.472   2.9742  225.809   10.212  226.132   14.489  225.490   14.395  131.534   4.2179  131.348   4.1965 0.1861572 5.949939 
1 1 1    8   -2    5 o  234.138   3.7071  716.387   22.667  717.181   32.060  715.593   32.052  234.176   5.2424  233.917   5.2469 0.2597046 7.417078 
1 1 1    8   -2    6 o  208.184   3.4937  566.349   18.995  562.420   26.708  570.370   27.020  207.384   4.9314  208.843   4.9541 -1.459137 6.990185 
1 1 1    8   -2    7 o  359.871   4.9367  1693.86   46.395  1653.26   63.982  1738.88   67.375  355.253   6.8965  364.304   7.0817 -9.051239 9.884962 
1 1 1    8   -2    8 o  118.520   3.0140  183.550   9.3288  176.428   12.961  191.206   13.438  116.157   4.2725  120.924   4.2554 -4.767334 6.030154 
1 1 1    8   -2    9 o  109.631   3.0022  157.073   8.5955  166.573   12.549  148.678   11.797  112.848   4.2583  106.615   4.2370 6.232925 6.007102 
1 1 1    8   -2   10 o  157.910   3.1714  325.986   13.078  323.770   18.489  328.205   18.502  157.277   4.5015  158.353   4.4740 -1.075851 6.346672 
1 1 1    8   -2   11 o   68.736   3.1381   61.781   5.6330   61.954   7.9518   61.606   7.9809   68.639   4.4603   68.442   4.4900 0.1969528 6.328859 
1 1 1    8   -2   12 o   49.694   3.6071   32.489   4.6493   36.786   6.8514   28.822   6.3298   52.721   5.0376   46.569   5.2990 6.151615 7.311423 
1 1 1    8   -2   13 o  113.432   3.0321  168.334   8.9821  181.824   13.236  156.819   12.229  117.774   4.3033  109.379   4.2812 8.395630 6.070212 
1 1 1    8   -2   14 o   59.401   3.3037   46.333   5.1046   50.856   7.4010   42.229   7.0499   62.088   4.5971   56.513   4.8230 5.574478 6.662974 
1 1 1    8   -2   15 f  141.277   3.1840  261.294   11.747  256.864   16.641  265.695   16.586  139.884   4.5552  142.284   4.4636 -2.399368 6.377575 
1 1 1    8   -2   16 o   19.519   7.0573   4.2059   4.6192   4.2059   4.6192   0.0000   0.0000   19.519   7.0573  ?   ?  0.000000 7.057307 
1 1 1    8   -2   17 o  113.380   6.6520  170.629   19.610   0.0000   0.0000  170.629   19.610  ?   ?   113.380   6.6520 0.000000 6.652019 
1 1 1    8   -2   19 o   23.501   5.9749   7.5856   3.6752   7.2521   5.0964   7.9469   5.3047   23.477   7.4233   24.425   7.5507 -0.9474487 10.58861 
1 1 1    8   -2   20 o   35.321   4.7295   16.729   4.2530   21.333   6.2216   12.690   5.8271   39.643   6.2138   30.235   7.4323 9.408537 9.687641 
1 1 1    8   -2   21 o  153.723   3.3621  310.345   13.497  313.945   19.257  306.868   18.923  154.160   4.7832  152.423   4.7539 1.736572 6.743774 
1 1 1    8   -2   22 o  131.202   3.2812  226.362   11.243  222.736   15.853  230.031   15.946  129.677   4.6812  131.803   4.6326 -2.126053 6.585982 
1 1 1    8   -2   23 o   66.993   3.4528   59.370   6.0203   59.642   8.3664   59.078   8.6698   66.739   4.8330   66.348   5.0413 0.3903732 6.983740 
1 1 1    8   -2   24 o   14.726   5.7615   1.8627   3.2160   0.9998   4.2233   3.0536   4.9617   15.352   6.3829   18.292   7.1564 -2.939148 9.589309 
1 1 1    8   -2   25 o   33.630   4.6312   15.450   3.9595   14.310   5.4307   16.743   5.7853   31.612   6.7814   34.286   6.7014 -2.674242 9.533970 
1 1 1    8   -2   26 o   9.6086   4.5138  -2.8410   2.8854  -2.2211   3.7499  -3.7406   4.5175   11.809   5.4055   12.275   5.7279 -0.4667473 7.875825 
1 1 1    8   -2   27 o   54.611   3.7312   40.220   5.2895   37.947   7.2106   42.869   7.7832   52.167   5.3695   55.424   5.4478 -3.256744 7.649141 
1 1 1    8   -2   28 o   24.834   8.1849   9.4408   6.1565   0.0000   0.0000   9.4408   6.1565  ?   ?    24.834   8.1849 0.000000 8.184851 
1 1 1    8   -2   29 o   19.073   6.5413   5.1789   3.9289   10.173   5.6413   0.4752   5.4751   25.370   7.7772   15.964   6.9653 9.406605 10.44034 
1 1 1    8   -1    0 o  187.460   3.2449  459.099   15.885  473.034   22.962  446.307   22.000  190.233   4.6219  184.783   4.5590 5.449539 6.492026 
1 1 1    8   -1    1 o  245.858   3.7623  789.837   24.156  791.260   34.257  788.429   34.068  245.992   5.3325  245.553   5.3126 0.4391479 7.527227 
1 1 1    8   -1    2 o  565.950   7.1848  4193.17  106.191  4251.84  152.680  4138.21  147.793  569.129   10.273  561.528   10.078 7.601379 14.39086 
1 1 1    8   -1    4 o   25.803   5.3539   9.0312   3.4896   5.5838   4.7705   12.999   5.1178   21.403   7.2086   30.935   6.5395 -9.532276 9.732907 
1 1 1    8   -1    5 o  206.792   3.4750  558.762   18.767  585.694   27.502  535.294   25.672  211.642   4.9759  202.338   4.8584 9.304398 6.954358 
1 1 1    8   -1    6 f  280.779   4.1255  1030.48   30.251  1013.66   42.110  1048.41   43.484  278.339   5.7932  283.062   5.8825 -4.722412 8.256195 
1 1 1    8   -1    7 o   98.963   2.9652  127.958   7.6634  118.369   10.529  138.759   11.175   95.154   4.2372  103.026   4.1534 -7.872749 5.933351 
1 1 1    8   -1    8 o  371.807   5.0695  1808.67   49.224  1848.30   71.188  1772.36   68.139  375.469   7.2600  367.708   7.0958 7.761414 10.15173 
1 1 1    8   -1    9 o   64.601   3.1977   54.547   5.3948   52.393   7.6909   56.632   7.5695   63.104   4.7006   65.646   4.4415 -2.541588 6.466982 
1 1 1    8   -1   10 o  246.331   3.8346  793.700   24.668  796.893   35.058  790.569   34.716  246.609   5.4436  245.634   5.4118 0.9753876 7.675932 
1 1 1    8   -1   11 o  207.791   3.5435  564.823   19.229  598.536   28.480  536.583   26.067  213.693   5.1034  202.357   4.9325 11.33643 7.097520 
1 1 1    8   -1   12 o   87.602   2.9873  100.365   6.8342   94.782   9.6283  106.033   9.7022   84.944   4.3550   89.976   4.1290 -5.032410 6.001233 
1 1 1    8   -1   13 o   96.308   2.9895  121.340   7.5189  130.157   11.030  113.685   10.277   99.651   4.2383   93.133   4.2253 6.517807 5.984674 
1 1 1    8   -1   14 o  100.371   3.0416  131.830   7.9728  134.079   11.437  129.704   11.120  101.112   4.3314   99.453   4.2814 1.658340 6.090254 
1 1 1    8   -1   15 o  103.385   3.0689  139.904   8.2857  150.808   12.098  130.273   11.371  107.211   4.3211   99.639   4.3699 7.571808 6.145562 
1 1 1    8   -1   16 o   60.382   3.3792   47.908   5.3072   64.246   8.1025   35.631   7.0236   69.809   4.4678   51.776   5.2678 18.03385 6.907374 
1 1 1    8   -1   18 o  116.368   3.1607  177.393   9.6054  175.818   13.488  179.015   13.683  115.665   4.4652  116.708   4.4893 -1.042778 6.331786 
1 1 1    8   -1   19 o   28.389   5.3440   10.975   3.8166   17.900   5.3942   4.0323   5.4007   36.346   5.8840   20.112   7.5667 16.23460 9.585248 
1 1 1    8   -1   20 o   10.717   4.9429  -2.5203   3.2177  -5.6468   4.1660   2.1025   5.0658   10.879   5.2006   17.817   7.1466 -6.937963 8.838515 
1 1 1    8   -1   21 o  116.203   3.2385  177.284   9.8277  171.500   13.686  183.442   14.121  113.977   4.5979  117.881   4.5871 -3.904564 6.494786 
1 1 1    8   -1   22 o   94.911   3.2264  118.456   7.9971  129.952   11.713  108.417   10.945   99.074   4.5270   90.344   4.6550 8.730247 6.493282 
1 1 1    8   -1   23 o   79.480   3.3649   83.331   6.9844   88.920   10.068   78.146   9.6970   81.565   4.7472   76.394   4.8861 5.170372 6.812513 
1 1 1    8   -1   24 o   18.876   6.0618   4.7650   3.3884   6.1062   4.6738   3.2792   4.9194   21.424   7.1349   18.458   7.1523 2.965788 10.10257 
1 1 1    8   -1   25 o   40.103   4.2361   21.743   4.3693   18.658   5.8112   25.754   6.6273   36.350   6.3529   42.966   6.0758 -6.616268 8.790604 
1 1 1    8   -1   26 o   11.340   5.0141  -0.7079   2.9246   0.2877   3.7396  -2.2756   4.6928   13.752   5.8759   13.419   6.1058 0.3328762 8.473867 
1 1 1    8   -1   27 o   31.648   5.2452   14.127   4.1833   12.531   5.6411   16.076   6.2357   28.829   7.4420   32.701   7.4661 -3.872215 10.54157 
1 1 1    8   -1   28 o   21.754   6.5331   7.0073   4.0096   3.8731   5.8428   9.7971   5.5124   19.163   7.6792   25.219   7.6797 -6.055746 10.86036 
1 1 1    8   -1   29 o   53.238   4.0854   39.024   5.6367   48.341   8.5591   31.888   7.4904   57.897   5.7363   46.466   6.3380 11.43037 8.548408 
1 1 1    8    0    0 o  504.186   6.4633  3326.06   85.102  3408.05  123.857  3252.75  117.129  509.807   9.3030  498.122   9.0040 11.68472 12.94671 
1 1 1    8    0    1 o  192.458   3.2939  483.915   16.555  482.352   23.412  485.480   23.414  192.096   4.6668  192.718   4.6522 -0.6224823 6.589539 
1 1 1    8    0    2 f  312.335   4.4186  1275.05   36.041  1282.11   51.376  1268.21   50.573  313.043   6.2844  311.348   6.2199 1.694855 8.841959 
1 1 1    8    0    3 o  406.576   5.4108  2161.72   57.451  2182.70   82.222  2141.70   80.307  408.230   7.7124  404.395   7.6042 3.835022 10.83070 
1 1 1    8    0    4 o  117.217   2.9153  179.489   8.9241  190.585   13.039  169.714   12.240  120.757   4.1348  113.954   4.1129 6.803200 5.831992 
1 1 1    8    0    5 o  245.206   3.7877  785.735   24.255  797.524   34.778  774.571   33.844  246.937   5.3929  243.363   5.3251 3.574402 7.578987 
1 1 1    8    0    6 o  330.673   4.6260  1429.63   39.949  1445.41   57.162  1414.57   55.853  332.271   6.5875  328.717   6.5062 3.553558 9.258801 
1 1 1    8    0    7 o   80.037   4.3197   83.995   8.9955   83.995   8.9955   0.0000   0.0000   80.037   4.3197  ?   ?  0.000000 4.319690 
1 1 1    8    0    8 o  301.783   4.3392  1190.96   34.198  1196.16   48.614  1185.86   48.116  302.214   6.1597  300.916   6.1228 1.298279 8.685027 
1 1 1    8    0    9 o  222.339   3.6393  646.333   21.131  701.028   31.926  603.691   28.190  231.390   5.2833  214.753   5.0264 16.63651 7.292355 
1 1 1    8    0   10 o  123.457   4.2865  199.464   13.820   0.0000   0.0000  199.464   13.820  ?   ?   123.457   4.2865 0.000000 4.286529 
1 1 1    8    0   11 o  119.369   4.2022  186.549   13.100   0.0000   0.0000  186.549   13.100  ?   ?   119.369   4.2022 0.000000 4.202231 
1 1 1    8    0   12 o   51.108   3.4685   34.339   4.6019   41.522   6.7294   28.028   6.3074   56.091   4.6355   45.902   5.3628 10.18858 7.088526 
1 1 1    8    0   13 o  131.945   3.0872  227.792   10.638  234.654   15.377  221.492   14.732  133.776   4.4014  129.978   4.3400 3.798477 6.181285 
1 1 1    8    0   14 o   91.482   3.0176  109.513   7.2092  110.996   10.336  108.108   10.060   91.997   4.3021   90.798   4.2427 1.199303 6.042233 
1 1 1    8    0   15 o  149.256   3.1839  291.663   12.410  281.641   17.265  302.378   17.852  146.473   4.5135  151.771   4.5039 -5.298126 6.376333 
1 1 1    8    0   18 o   87.663   3.1633  100.676   7.2418   99.240   10.133  102.175   10.354   86.778   4.4865   88.050   4.5180 -1.271759 6.367136 
1 1 1    8    0   19 o   80.829   3.2629   85.658   6.8875   90.092   9.9627   81.599   9.5322   82.596   4.6375   78.589   4.6654 4.007629 6.578169 
1 1 1    8    0   20 o   86.708   3.2265   98.624   7.3060   93.881   10.102  103.825   10.578   84.275   4.6077   88.643   4.5853 -4.368286 6.500494 
1 1 1    8    0   21 o   10.246   4.8009  -3.2428   3.2289  -6.3787   4.2485   1.0458   4.9683   10.682   5.1440   16.693   6.9301 -6.010980 8.630585 
1 1 1    8    0   22 o   99.439   3.2418  130.094   8.4186  140.756   12.296  120.686   11.550  103.052   4.5689   95.402   4.6360 7.650070 6.509035 
1 1 1    8    0   23 o  150.214   3.3935  297.818   13.312  306.056   19.293  290.331   18.392  151.416   4.8789  147.544   4.7733 3.872147 6.825569 
1 1 1    8    0   24 o   70.703   3.4038   66.149   6.2850   73.741   9.0787   59.162   8.7093   74.063   4.7184   66.154   5.0800 7.908508 6.933225 
1 1 1    8    0   25 o   73.122   3.3885   70.996   6.4707   66.551   8.8481   76.105   9.4873   70.031   4.8683   74.904   4.8766 -4.873512 6.890627 
1 1 1    8    0   26 o   38.552   4.3345   20.292   4.2882   17.855   5.7743   23.288   6.4033   35.196   6.5224   40.442   6.2655 -5.246078 9.044220 
1 1 1    8    0   27 o   29.586   5.2784   12.410   3.9288   13.745   5.3745   10.877   5.7575   30.409   6.9230   26.750   7.7766 3.659058 10.41173 
1 1 1    8    0   28 o   19.020   6.6620   4.9975   4.0855   6.4902   6.1116   3.7915   5.4934   21.655   8.0685   18.743   7.4679 2.912558 10.99411 
1 1 1    8    0   29 o   58.945   4.0638   47.806   6.2174   49.569   8.7636   46.018   8.8220   58.518   5.8114   56.073   6.1240 2.444717 8.442514 
1 1 1    8    1    0 o  188.312   4.5718  463.516   22.484   0.0000   0.0000  463.516   22.484  ?   ?   188.312   4.5718 0.000000 4.571844 
1 1 1    8    1    1 o  232.613   5.1287  707.447   31.155   0.0000   0.0000  707.447   31.155  ?   ?   232.613   5.1287 0.000000 5.128659 
1 1 1    8    1    2 f  368.613   4.9894  1776.43   48.031  1743.19   66.512  1812.65   69.433  364.931   6.9790  372.109   7.1450 -7.177979 9.987865 
1 1 1    8    1    3 o  214.791   3.5130  602.802   19.706  577.475   26.926  632.011   28.917  210.167   4.9058  219.860   5.0362 -9.692734 7.030666 
1 1 1    8    1    4 o   96.801   2.8789  122.409   7.2778  135.966   10.735  110.881   9.8999  101.998   4.0303   92.108   4.1156 9.889877 5.760347 
1 1 1    8    1    5 o   44.548   3.6213   26.103   4.1764   24.477   5.7814   27.879   6.0397   42.942   5.2657   45.888   5.1276 -2.946014 7.349873 
1 1 1    8    1    6 o  166.277   3.1707  361.246   13.769  355.975   19.266  366.748   19.684  165.008   4.4709  167.486   4.5003 -2.477020 6.343626 
1 1 1    8    1    7 o  177.453   3.2714  411.490   15.161  411.278   21.537  411.699   21.345  177.339   4.6504  177.433   4.6064 -0.9342957E-01 6.545637 
1 1 1    8    1    8 o  112.790   4.1241  166.349   12.148   0.0000   0.0000  166.349   12.148  ?   ?   112.790   4.1241 0.000000 4.124113 
1 1 1    8    1    9 o  141.325   3.0547  261.050   11.274  265.524   16.161  256.807   15.736  142.460   4.3438  140.105   4.3008 2.355118 6.112704 
1 1 1    8    1   10 o   56.598   3.3421   42.034   4.9179   43.888   7.0338   40.261   6.8787   57.702   4.7087   55.237   4.8167 2.465454 6.735956 
1 1 1    8    1   11 o   35.124   4.4359   16.415   3.9782   20.893   5.7618   12.334   5.4994   39.490   5.7563   30.018   7.1224 9.471893 9.157734 
1 1 1    8    1   12 o   59.890   3.2547   47.068   5.0713   42.368   7.0317   52.163   7.3209   56.636   4.7993   62.925   4.4843 -6.288860 6.568240 
1 1 1    8    1   13 o   61.527   3.1970   49.675   5.1192   45.277   7.1585   54.279   7.3235   58.553   4.7216   64.187   4.3954 -5.634472 6.450796 
1 1 1    8    1   14 o   96.316   3.0014  121.396   7.5495  121.027   10.767  121.751   10.589   96.061   4.2918   96.356   4.2079 -0.2950974 6.010512 
1 1 1    8    1   17 o   84.084   4.4241   93.131   9.6807   93.131   9.6807   0.0000   0.0000   84.084   4.4241  ?   ?  0.000000 4.424132 
1 1 1    8    1   18 o   48.867   3.7346   31.511   4.7299   34.690   6.7039   28.361   6.6745   51.069   5.0945   46.015   5.6744 5.054203 7.625846 
1 1 1    8    1   19 o  141.743   3.2514  263.460   12.035  255.696   16.689  271.872   17.373  139.347   4.5862  143.676   4.6300 -4.328537 6.516927 
1 1 1    8    1   20 o  149.099   3.3197  291.778   12.926  307.896   18.764  277.222   17.832  152.767   4.7033  144.955   4.7105 7.811584 6.656544 
1 1 1    8    1   21 o   56.500   3.5948   42.163   5.2767   46.674   7.4807   37.695   7.4442   59.185   4.8835   53.008   5.4554 6.177574 7.321930 
1 1 1    8    1   22 o  135.095   3.2893  240.328   11.605  255.236   16.978  227.258   15.898  138.621   4.6900  130.821   4.6533 7.800491 6.606791 
1 1 1    8    1   23 o   37.521   4.2603   18.941   4.1005   21.525   5.7398   16.248   5.8599   39.595   5.7165   33.946   6.8463 5.648876 8.919036 
1 1 1    8    1   24 o   43.997   3.9339   25.949   4.4723   25.306   6.0701   26.712   6.6145   42.906   5.5473   43.955   5.9122 -1.049683 8.107176 
1 1 1    8    1   25 o   29.965   5.0747   12.490   3.8294   16.747   5.5244   8.5521   5.3130   34.266   6.4090   24.377   7.5600 9.888617 9.911073 
1 1 1    8    1   26 o   51.054   3.8654   35.186   5.1154   40.466   7.2427   29.931   7.2260   54.085   5.1915   45.911   6.1841 8.173882 8.074381 
1 1 1    8    1   27 o   20.960   6.6528   6.3478   4.0904   13.415   5.9181  -0.1158   5.6598   29.621   7.6100   16.049   7.0399 13.57203 10.36690 
1 1 1    8    1   28 o   20.034   6.4849   5.8554   3.8720   8.5646   5.8812   3.7827   5.1441   23.636   8.0038   18.386   7.2578 5.249382 10.80449 
1 1 1    8    1   29 o   56.792   4.1242   44.509   6.0750   44.221   8.7252   44.780   8.4635   54.818   6.2040   55.419   5.9404 -0.6017647 8.589436 
1 1 1    8    2    0 o  171.964   3.1175  386.320   14.001  390.774   19.957  382.004   19.646  172.911   4.4196  170.960   4.4003 1.950699 6.236640 
1 1 1    8    2    1 f  163.232   3.0589  348.080   13.040  362.491   18.960  335.145   17.962  166.537   4.3595  160.134   4.2952 6.402527 6.120006 
1 1 1    8    2    2 o  123.654   2.8844  199.739   9.3144  179.381   12.496  225.192   13.972  117.158   4.0842  131.268   4.0759 -14.11059 5.770048 
1 1 1    8    2    3 o  235.201   3.6860  722.862   22.641  737.166   32.582  709.506   31.484  237.428   5.2548  232.936   5.1756 4.491730 7.375606 
1 1 1    8    2    4 o  451.096   5.8956  2662.20   69.454  2687.14   99.468  2638.46   97.022  452.753   8.4126  448.660   8.2805 4.092804 11.80417 
1 1 1    8    2    5 o   91.229   2.8702  108.728   6.8382  104.154   9.4843  113.681   9.8686   89.267   4.0683   93.261   4.0519 -3.993607 5.741925 
1 1 1    8    2    6 o  242.892   3.7596  771.075   23.848  751.811   33.097  791.876   34.393  239.729   5.2865  246.028   5.3529 -6.299026 7.523319 
1 1 1    8    2    7 o  343.939   4.7720  1547.31   42.863  1673.90   65.834  1454.17   56.471  357.366   7.0541  333.183   6.4901 24.18375 9.585524 
1 1 1    8    2    8 o   76.289   3.0401   76.060   6.0569   79.363   8.7036   72.958   8.4342   77.776   4.3018   74.557   4.3506 3.218651 6.118278 
1 1 1    8    2    9 o  417.483   5.5655  2283.93   60.679  2337.92   88.130  2235.26   83.671  421.592   8.0045  412.320   7.7705 9.272797 11.15582 
1 1 1    8    2   10 o  149.399   3.1405  291.854   12.253  305.580   17.823  279.554   16.872  152.763   4.4676  146.117   4.4215 6.645798 6.285686 
1 1 1    8    2   11 o   41.666   3.7185   22.903   4.0037   29.563   5.8771   17.136   5.4691   47.243   4.8316   35.621   6.0985 11.62207 7.780487 
1 1 1    8    2   12 o  144.678   3.1280  273.868   11.819  266.943   16.606  280.978   16.824  142.690   4.4563  146.400   4.4005 -3.710342 6.262852 
1 1 1    8    2   13 o  108.312   3.0323  153.510   8.5773  155.051   12.292  152.047   11.974  108.737   4.3287  107.685   4.2580 1.051300 6.071911 
1 1 1    8    2   14 o   28.814   5.4116   11.271   3.9226   14.384   5.6462   8.3676   5.4536   32.397   6.8857   25.074   7.6393 7.323372 10.28449 
1 1 1    8    2   16 o  257.917   4.0483  872.817   27.268  862.041   38.173  884.044   38.963  255.708   5.7164  258.931   5.7621 -3.223022 8.116525 
1 1 1    8    2   17 o  114.861   3.1311  172.807   9.3920  170.747   13.143  174.956   13.426  113.999   4.4147  115.389   4.4555 -1.389854 6.272213 
1 1 1    8    2   18 o  175.935   4.8880  407.660   22.458   0.0000   0.0000  407.660   22.458  ?   ?   175.935   4.8880 0.000000 4.887997 
1 1 1    8    2   19 o   47.980   3.7694   30.423   4.6851   30.388   6.3031   30.465   7.0035   47.710   5.1400   47.643   5.7447 0.6711578E-01 7.708506 
1 1 1    8    2   20 o   71.825   3.3058   67.733   6.2009   72.791   8.8224   62.794   8.7173   74.136   4.5792   68.768   4.8858 5.367798 6.696270 
1 1 1    8    2   21 o   51.821   3.6822   35.541   4.9508   35.584   6.8356   35.495   7.1801   51.526   5.1488   51.387   5.4328 0.1393509 7.484998 
1 1 1    8    2   22 o  151.969   3.3855  304.534   13.436  295.578   18.713  314.064   19.303  148.978   4.8098  153.564   4.8133 -4.585846 6.804555 
1 1 1    8    2   23 f   58.901   3.5776   46.081   5.4770   44.994   7.5427   47.294   7.9659   57.716   5.0552   59.121   5.2127 -1.405724 7.261399 
1 1 1    8    2   24 o   96.958   3.3538  124.573   8.4921  122.991   11.728  126.315   12.313   95.674   4.6938   96.731   4.8901 -1.057320 6.778220 
1 1 1    8    2   25 o   54.083   3.7720   39.275   5.2941   37.338   7.2037   41.551   7.8066   51.994   5.3833   54.793   5.5313 -2.799053 7.718512 
1 1 1    8    2   26 o   35.122   4.7627   17.110   4.2559   18.766   5.9589   15.385   6.0803   35.919   6.5956   32.038   7.4141 3.881165 9.923195 
1 1 1    8    2   27 o   39.163   4.6312   21.306   4.6449   22.556   6.7718   20.196   6.3831   38.978   6.9053   36.850   6.8862 2.128349 9.752088 
1 1 1    8    2   28 o   67.370   4.0216   62.252   7.0432   52.896   10.011   71.420   9.9107   59.826   6.5129   70.849   5.3971 -11.02330 8.458526 
1 1 1    8    3    0 o  108.738   2.7721  154.452   7.8719  150.133   10.989  159.003   11.281  107.185   3.9260  110.307   3.9162 -3.121330 5.545264 
1 1 1    8    3    1 o  252.557   3.8029  833.508   25.082  818.770   35.003  849.063   35.959  250.222   5.3565  254.806   5.4039 -4.583527 7.608886 
1 1 1    8    3    2 o  278.263   4.0551  1011.94   29.468  1027.44   42.297  997.329   41.078  280.258   5.7791  276.129   5.6964 4.129639 8.114615 
1 1 1    8    3    3 o   61.206   3.0012   48.940   4.7971   50.140   6.8844   47.808   6.6882   61.787   4.2932   60.327   4.2729 1.459297 6.057138 
1 1 1    8    3    4 o  239.549   3.7124  749.903   23.224  732.862   32.328  768.078   33.386  236.717   5.2294  242.334   5.2754 -5.617081 7.428120 
1 1 1    8    3    5 o  146.600   4.2691  280.961   16.344   0.0000   0.0000  280.961   16.344  ?   ?   146.600   4.2691 0.000000 4.269131 
1 1 1    8    3    6 o  325.992   4.5682  1389.75   38.891  1370.27   54.276  1410.30   55.755  323.461   6.4252  328.139   6.5063 -4.678131 9.144134 
1 1 1    8    3    7 o   38.624   3.9429   19.708   3.9213   24.317   5.6139   15.317   5.4796   42.802   5.1242   33.626   6.4748 9.175617 8.257170 
1 1 1    8    3    8 o  125.377   4.2827  205.653   14.023  205.653   14.023   0.0000   0.0000  125.377   4.2827  ?   ?  0.000000 4.282701 
1 1 1    8    3    9 o   89.900   2.9636  105.652   6.9578  111.539   10.059  100.253   9.6340   92.320   4.1724   87.522   4.2150 4.797485 5.930828 
1 1 1    8    3   10 o  285.914   4.2179  1070.41   31.494  1087.40   45.235  1054.43   43.874  287.757   6.0194  283.385   5.9283 4.372437 8.448586 
1 1 1    8    3   11 f  116.968   3.0014  178.953   9.1682  187.907   13.304  170.854   12.652  119.755   4.2539  114.193   4.2426 5.562401 6.007943 
1 1 1    8    3   12 o  276.107   4.1433  999.199   29.876  1001.41   42.462  997.033   42.043  275.883   5.8935  275.296   5.8478 0.5871277 8.302478 
1 1 1    8    3   13 o  168.452   3.3031  371.490   14.531  370.983   20.579  371.994   20.521  168.115   4.6873  168.348   4.6676 -0.2325745 6.614928 
1 1 1    8    3   15 o  168.442   3.3011  371.634   14.521  382.251   20.909  361.741   20.182  170.561   4.6942  165.930   4.6575 4.630829 6.612692 
1 1 1    8    3   16 o  160.159   3.2882  336.046   13.753  333.732   19.308  338.429   19.595  159.347   4.6398  160.456   4.6763 -1.109207 6.587566 
1 1 1    8    3   17 o   91.194   3.1546  108.951   7.5130  102.721   10.278  116.100   11.010   88.290   4.4722   93.980   4.4858 -5.689522 6.334268 
1 1 1    8    3   18 o  104.646   3.3047  143.595   9.0314  143.388   12.193  143.847   13.443  104.388   4.4727  104.469   4.9272 -0.8139038E-01 6.654554 
1 1 1    8    3   19 o  134.268   3.2550  236.512   11.413  231.046   15.803  242.470   16.501  132.406   4.5704  135.615   4.6591 -3.209488 6.526547 
1 1 1    8    3   20 o   40.716   4.2234   22.085   4.4254   21.035   6.1254   23.232   6.4006   39.286   6.1741   41.343   6.1125 -2.057690 8.688063 
1 1 1    8    3   21 o   28.840   5.4725   11.440   3.9709   11.336   5.5437   11.550   5.6905   28.389   7.4014   28.644   7.5137 -0.2549839 10.54684 
1 1 1    8    3   22 o   73.274   3.3429   70.844   6.3968   82.938   9.3903   60.373   8.7379   78.798   4.5830   67.030   5.0283 11.76769 6.803506 
1 1 1    8    3   23 o   61.940   3.4872   50.952   5.6178   48.065   7.5719   54.487   8.3787   59.666   4.9028   63.468   5.0981 -3.801697 7.073073 
1 1 1    8    3   24 o   76.810   3.3739   78.316   6.7677   71.904   9.0152   86.596   10.244   72.870   4.7636   79.893   4.9339 -7.023529 6.858193 
1 1 1    8    3   25 o   40.810   4.2795   22.688   4.4932   21.723   6.1032   23.829   6.6392   39.075   6.1868   40.827   6.4404 -1.751701 8.930579 
1 1 1    8    3   26 o   25.424   5.6554   9.3266   3.6580   11.491   5.0131   6.8613   5.3497   27.755   6.9357   22.037   7.6286 5.717981 10.31017 
1 1 1    8    3   27 o   52.590   7.8534   42.429   10.455   42.972   16.931   42.094   13.293   46.234   13.305   49.461   10.609 -3.226925 17.01730 
1 1 1    8    4    0 o  149.238   2.9634  290.958   11.550  292.494   16.358  289.432   16.309  149.597   4.1871  148.811   4.1966 0.7855988 5.928190 
1 1 1    8    4    1 o  142.142   2.9438  263.945   10.928  291.830   16.462  241.980   14.611  149.424   4.2187  136.068   4.1116 13.35596 5.890913 
1 1 1    8    4    2 o  377.327   5.0719  1861.80   49.978  1912.56   72.795  1816.55   68.739  382.139   7.2943  372.458   7.0670 9.681030 10.15622 
1 1 1    8    4    3 o  148.727   4.2160  289.142   16.375   0.0000   0.0000  289.142   16.375  ?   ?   148.727   4.2160 0.000000 4.215994 
1 1 1    8    4    4 o  335.044   4.6361  1467.83   40.565  1436.94   56.115  1501.64   58.708  331.279   6.4862  338.633   6.6385 -7.354218 9.281229 
1 1 1    8    4    5 o  122.909   2.9364  197.379   9.4251  214.108   13.998  183.504   12.748  127.970   4.1885  118.474   4.1202 9.495995 5.875343 
1 1 1    8    4    6 o  240.212   3.7423  754.328   23.476  739.411   32.626  770.344   33.807  237.690   5.2560  242.602   5.3361 -4.912354 7.489923 
1 1 1    8    4    7 o  194.424   3.3953  494.162   17.239  490.457   24.231  497.959   24.532  193.582   4.7930  195.054   4.8160 -1.472748 6.794635 
1 1 1    8    4    8 o  176.289   3.2653  406.336   15.033  386.794   20.597  428.611   21.991  171.888   4.5884  180.934   4.6540 -9.046387 6.535547 
1 1 1    8    4    9 o  129.432   3.0226  219.046   10.217  214.824   14.311  223.435   14.591  128.091   4.2781  130.633   4.2768 -2.542130 6.049244 
1 1 1    8    4   10 o  182.574   3.3271  436.117   15.864  426.497   22.061  446.417   22.827  180.373   4.6834  184.529   4.7370 -4.155838 6.661298 
1 1 1    8    4   11 o  312.030   4.4937  1276.71   36.618  1278.10   51.947  1275.34   51.627  311.531   6.3851  311.208   6.3523 0.3228760 9.006691 
1 1 1    8    4   12 o  126.307   3.1444  208.793   10.372  209.714   14.733  207.889   14.604  126.439   4.4619  125.890   4.4421 0.5489044 6.296108 
1 1 1    8    4   14 o  214.992   5.1744  608.010   29.052   0.0000   0.0000  608.010   29.052  ?   ?   214.992   5.1744 0.000000 5.174390 
1 1 1    8    4   15 o  146.046   3.1982  279.360   12.198  302.249   17.950  259.722   16.627  151.680   4.5316  140.606   4.5281 11.07452 6.406149 
1 1 1    8    4   16 o  127.829   3.1395  214.036   10.480  216.158   14.817  211.910   14.826  128.263   4.4234  126.988   4.4706 1.274918 6.289149 
1 1 1    8    4   17 o   61.495   3.3985   49.733   5.4366   55.992   7.8460   43.954   7.5403   65.070   4.6477   57.537   5.0700 7.532822 6.877975 
1 1 1    8    4   18 o  103.010   4.4561  139.710   11.987  139.710   11.987   0.0000   0.0000  103.010   4.4561  ?   ?  0.000000 4.456076 
1 1 1    8    4   19 o   73.326   3.3187   70.589   6.3550   75.981   8.8974   64.973   9.0799   75.770   4.5170   69.935   5.0046 5.834351 6.741617 
1 1 1    8    4   20 o   38.483   4.1500   19.761   4.1047   21.065   5.8330   18.482   5.7773   39.351   5.8543   36.708   6.2505 2.643276 8.564017 
1 1 1    8    4   21 o  109.796   3.2190  158.770   9.2301  170.226   13.362  148.314   12.765  113.220   4.5192  105.640   4.6270 7.580383 6.467764 
1 1 1    8    4   22 o   31.818   4.8476   13.827   3.9008   12.614   5.1621   15.441   5.9557   29.826   6.7808   32.956   7.1274 -3.129662 9.837652 
1 1 1    8    4   23 o   82.766   3.3229   90.712   7.1823   82.415   9.4911  101.829   10.987   78.235   4.6666   86.881   4.8618 -8.645447 6.739043 
1 1 1    8    4   24 o   36.635   4.4579   18.327   4.1771   16.302   5.5706   20.928   6.3134   33.694   6.5669   38.294   6.5485 -4.599861 9.273947 
1 1 1    8    4   25 o   37.735   4.6385   19.632   4.4748   31.502   6.6902   10.023   6.0195   47.460   5.4998   25.857   8.0516 21.60326 9.750641 
1 1 1    8    4   27 o   40.800   5.8176   24.150   6.0231   29.052   7.6441   16.124   9.7818   43.987   6.8799   30.239   10.322 13.74750 12.40450 
1 1 1    8    4   28 o   39.933   5.1024   22.797   5.1994   27.614   7.5397   18.430   7.1797   42.463   7.0461   33.579   8.2473 8.884106 10.84737 
1 1 1    8    5    0 o  137.028   2.8890  245.298   10.339  229.753   14.112  263.305   15.188  132.583   4.0759  141.934   4.0976 -9.350418 5.779572 
1 1 1    8    5    1 o  140.872   2.9406  259.264   10.818  257.693   15.207  260.873   15.393  140.409   4.1473  141.272   4.1724 -0.8628387 5.882924 
1 1 1    8    5    2 o   78.494   2.8605   80.494   5.8638   75.337   8.1545   86.017   8.4379   75.804   4.1348   81.123   3.9829 -5.318733 5.741090 
1 1 1    8    5    3 o  215.435   3.4837  606.534   19.600  608.506   27.837  604.595   27.602  215.695   4.9418  215.003   4.9159 0.6925354 6.970458 
1 1 1    8    5    4 o  277.521   4.0696  1006.92   29.494  1025.97   42.518  989.245   40.948  279.955   5.8156  274.911   5.7036 5.043365 8.145691 
1 1 1    8    5    5 o  114.648   2.9414  171.759   8.8066  171.092   12.529  172.410   12.381  114.382   4.1945  114.824   4.1288 -0.4422913 5.885642 
1 1 1    8    5    6 o   86.526   4.2056   97.935   9.5032   97.935   9.5032   0.0000   0.0000   86.526   4.2056  ?   ?  0.000000 4.205613 
1 1 1    8    5    7 o  289.573   4.2352  1097.31   32.028  1098.35   45.462  1096.28   45.129  289.389   6.0155  289.125   5.9769 0.2643433 8.479946 
1 1 1    8    5    8 o  119.925   2.9990  188.039   9.3925  197.721   13.550  179.084   13.031  122.894   4.2218  116.956   4.2665 5.938499 6.002266 
1 1 1    8    5    9 o  110.669   2.9767  160.173   8.6032  161.019   12.147  159.322   12.187  110.877   4.1951  110.288   4.2312 0.5885925 5.958309 
1 1 1    8    5   10 f  127.643   3.0473  213.146   10.158  215.688   14.421  210.642   14.310  128.281   4.3048  126.770   4.3225 1.511292 6.100439 
1 1 1    8    5   13 o  120.290   3.0812  189.430   9.6793  182.813   13.320  196.832   14.089  118.024   4.3216  122.454   4.4058 -4.429588 6.171485 
1 1 1    8    5   14 o  165.630   3.3254  359.369   14.384  362.159   20.348  356.582   20.336  166.008   4.6935  164.717   4.7275 1.290680 6.661758 
1 1 1    8    5   15 o   58.917   3.4701   45.652   5.3157   51.187   7.5942   40.335   7.4430   62.222   4.7084   55.102   5.2353 7.119831 7.041096 
1 1 1    8    5   16 o  107.812   3.1475  152.286   8.8619  147.637   12.197  157.484   12.897  105.983   4.4068  109.442   4.5126 -3.459572 6.307409 
1 1 1    8    5   17 o   56.303   3.5247   41.757   5.1565   42.503   7.1159   40.931   7.4826   56.587   4.8625   55.451   5.2288 1.135166 7.140351 
1 1 1    8    5   18 f  107.325   3.1599  151.085   8.8565  157.792   12.616  144.568   12.436  109.447   4.4139  104.732   4.5468 4.714424 6.336836 
1 1 1    8    5   19 o   91.737   4.8338  111.605   11.540   0.0000   0.0000  111.605   11.540  ?   ?    91.737   4.8338 0.000000 4.833776 
1 1 1    8    5   20 o   52.768   3.6660   36.882   5.0206   29.605   6.6062   46.833   7.7248   46.805   5.5102   59.143   5.0497 -12.33851 7.474089 
1 1 1    8    5   21 o  143.220   3.3557  270.688   12.551  266.621   17.540  274.954   17.967  141.395   4.7502  143.561   4.7923 -2.165878 6.747598 
1 1 1    8    5   22 o   22.315   5.8375   7.0015   3.4409   7.1813   4.5830   6.7692   5.2092   22.733   7.0167   22.479   7.5330 0.2532597 10.29470 
1 1 1    8    5   23 o   30.642   5.1413   13.032   3.9685   9.7685   5.2064   17.557   6.1309   25.955   7.3486   34.949   6.9619 -8.993185 10.12273 
1 1 1    8    5   24 f   39.416   4.3040   21.185   4.3583   19.261   5.8232   23.635   6.5716   36.702   6.3025   40.689   6.3955 -3.986588 8.979068 
1 1 1    8    5   26 f   42.527   4.6353   25.181   5.0646   33.151   7.3714   18.054   6.9704   47.897   6.0266   33.909   8.0005 13.98774 10.01643 
1 1 1    8    5   27 o   52.042   4.3673   37.646   5.8808   43.457   8.4111   32.089   8.2253   54.532   6.0057   45.864   7.0964 8.668308 9.296659 
1 1 1    8    6    0 o  323.195   4.4859  1365.74   37.863  1389.06   54.525  1344.04   52.618  325.717   6.4100  320.411   6.2883 5.305847 8.979433 
1 1 1    8    6    1 o  241.321   3.6832  761.133   23.212  784.570   33.734  740.058   31.989  244.888   5.2747  237.850   5.1499 7.037430 7.371875 
1 1 1    8    6    2 o  208.273   3.4226  566.899   18.616  571.876   26.524  562.067   26.135  209.094   4.8574  207.295   4.8276 1.798813 6.848334 
1 1 1    8    6    3 o  423.922   5.5813  2352.49   61.790  2329.15   86.378  2376.95   88.426  421.297   7.8509  425.569   7.9564 -4.272919 11.17768 
1 1 1    8    6    4 o  141.582   4.2374  262.181   15.668   0.0000   0.0000  262.181   15.668  ?   ?   141.582   4.2374 0.000000 4.237396 
1 1 1    8    6    5 o   35.312   4.0987   16.530   3.7094   16.815   5.2205   16.240   5.2718   35.356   5.8592   34.703   6.0361 0.6523209 8.412194 
1 1 1    8    6    6 o  208.577   3.4889  568.932   19.004  559.650   26.459  578.824   27.314  206.714   4.9012  210.216   4.9753 -3.501648 6.983972 
1 1 1    8    6    7 o  237.910   3.7432  740.606   23.257  745.609   32.998  735.668   32.784  238.465   5.2987  236.870   5.2998 1.595154 7.494242 
1 1 1    8    6    8 o   69.754   3.1383   63.644   5.7170   72.319   8.2155   55.499   7.9606   74.182   4.2586   64.897   4.7296 9.285049 6.364354 
1 1 1    8    6    9 o  198.179   3.4492  514.071   17.852  535.971   26.024  494.607   24.534  202.102   4.9307  194.165   4.8384 7.937653 6.908060 
1 1 1    8    6   12 o   70.633   3.1492   65.319   5.8090   65.390   8.1253   65.245   8.3083   70.441   4.4396   70.347   4.5467 0.9426117E-01 6.354742 
1 1 1    8    6   13 o  115.687   3.0757  175.236   9.2924  179.211   13.174  171.299   13.109  116.837   4.3175  114.218   4.3950 2.619339 6.160892 
1 1 1    8    6   14 o   20.103   5.9635   5.4080   3.3562   5.5483   4.5100   5.2338   5.0242   21.025   7.0091   21.068   7.3872 -0.4323196E-01 10.18325 
1 1 1    8    6   15 o   23.754   5.6210   7.7410   3.4326   3.5336   4.4951   13.627   5.3167   18.597   6.9215   31.496   6.6714 -12.89891 9.613257 
1 1 1    8    6   16 o   44.700   3.8635   26.430   4.4657   23.433   6.0969   29.899   6.5595   41.726   5.7476   47.293   5.4083 -5.566830 7.892021 
1 1 1    8    6   17 o   80.201   3.2042   84.364   6.7110   84.411   9.3439   84.313   9.6448   79.928   4.4947   79.850   4.6452 0.7857513E-01 6.463792 
1 1 1    8    6   18 o   20.708   6.1545   5.7910   3.5721   2.2857   4.5114   11.682   5.8486   17.211   6.7959   28.957   7.6279 -11.74584 10.21607 
1 1 1    8    6   20 o   65.593   3.4393   56.906   5.8709   57.904   8.0601   55.779   8.5686   65.799   4.7220   64.435   5.1347 1.363266 6.975836 
1 1 1    8    6   21 o   44.914   3.9810   26.988   4.6211   25.414   6.1786   28.987   6.9618   43.063   5.6287   45.915   5.9456 -2.851460 8.187310 
1 1 1    8    6   22 o   57.006   3.7061   43.371   5.4874   45.343   7.5914   41.214   7.9411   57.754   5.0851   54.800   5.6288 2.953987 7.585619 
1 1 1    8    6   23 f   84.457   3.3915   94.920   7.4803   94.960   10.355   94.876   10.817   83.597   4.7629   83.402   4.9894 0.1946716 6.897779 
1 1 1    8    6   25 o   48.993   4.2741   32.919   5.4137   37.764   7.8954   28.620   7.4375   51.363   5.9991   44.212   6.6473 7.150520 8.954085 
1 1 1    8    6   26 o   15.994   6.2544   2.7433   3.7884   7.7855   5.7144  -1.2106   5.0603   22.681   7.8825   14.318   6.4442 8.363532 10.18149 
1 1 1    8    7    0 o   58.701   3.0535   45.149   4.6649   44.054   6.5852   46.253   6.6091   57.875   4.3896   59.318   4.2954 -1.443611 6.141645 
1 1 1    8    7    1 o  237.395   3.6695  736.721   22.749  731.563   31.891  742.065   32.462  236.431   5.1650  238.116   5.2202 -1.685257 7.343535 
1 1 1    8    7    2 o  289.327   4.1748  1094.83   31.544  1094.18   44.416  1095.49   44.807  289.011   5.8848  289.177   5.9332 -0.1662598 8.356664 
1 1 1    8    7    3 o  102.383   2.8710  136.990   7.6763  139.258   10.781  134.658   10.933  103.185   4.0007  101.461   4.1261 1.724052 5.747188 
1 1 1    8    7    4 o  171.604   3.1970  384.983   14.327  376.996   19.852  393.664   20.698  169.716   4.4791  173.419   4.5703 -3.702850 6.399239 
1 1 1    8    7    5 o  237.185   3.7351  735.969   23.136  735.263   32.649  736.682   32.790  236.849   5.2784  237.074   5.2962 -0.2253113 7.477361 
1 1 1    8    7    6 o   43.750   3.8257   25.240   4.3270   25.045   5.9664   25.457   6.2847   43.369   5.3837   43.689   5.6400 -0.3197365 7.797031 
1 1 1    8    7    7 o  195.528   3.4013  500.254   17.368  514.894   24.989  486.574   24.156  198.157   4.8288  192.635   4.8016 5.521881 6.809783 
1 1 1    8    7    8 o  107.524   2.9900  151.243   8.3959  148.999   11.699  153.626   12.056  106.627   4.2014  108.264   4.2640 -1.637215 5.986149 
1 1 1    8    7   10 o  136.551   3.0751  244.039   10.966  242.742   15.266  245.421   15.763  136.037   4.2970  136.769   4.4132 -0.7315674 6.159611 
1 1 1    8    7   11 f   66.982   3.1753   58.743   5.5544   51.259   7.3463   68.731   8.4869   62.318   4.5454   72.213   4.5231 -9.894573 6.412393 
1 1 1    8    7   12 o   84.328   3.1310   93.118   6.8953   94.517   9.5512   91.595   9.9648   84.742   4.3303   83.376   4.5942 1.365440 6.313360 
1 1 1    8    7   13 o  117.609   3.1081  181.147   9.5462  173.146   13.031  190.416   14.025  114.821   4.3456  120.393   4.4607 -5.571770 6.227520 
1 1 1    8    7   14 o   19.002   6.1299   4.6425   3.4619   6.6193   4.6035   2.0692   5.2523   22.442   7.0498   18.083   7.2686 4.359123 10.12587 
1 1 1    8    7   15 o   54.547   3.6030   39.204   5.1035   42.640   7.0674   35.460   7.3775   56.705   4.8182   51.529   5.5710 5.175743 7.365514 
1 1 1    8    7   16 o  132.728   3.2281  231.054   11.189  225.551   15.400  237.209   16.285  130.863   4.5061  134.166   4.6479 -3.302719 6.473648 
1 1 1    8    7   17 o  173.455   3.4568  395.182   15.659  404.162   22.269  386.401   22.023  174.907   4.8753  170.998   4.9315 3.909378 6.934604 
1 1 1    8    7   18 o   95.857   3.2377  120.739   8.1050  124.130   11.354  117.216   11.573   96.914   4.4861   94.000   4.7296 2.913795 6.518771 
1 1 1    8    7   19 o   48.721   5.2929   32.030   6.6262   32.030   6.6262   0.0000   0.0000   48.721   5.2929  ?   ?  0.000000 5.292933 
1 1 1    8    7   20 o   44.364   4.0962   26.343   4.6921   32.392   6.6840   20.465   6.5883   48.851   5.3255   38.192   6.8576 10.65885 8.682625 
1 1 1    8    7   21 o   48.307   3.8160   31.196   4.7748   29.790   6.5964   32.744   6.9206   46.611   5.5267   48.899   5.5158 -2.287174 7.808184 
1 1 1    8    7   22 o   72.652   3.4153   70.159   6.4799   75.695   9.1523   64.595   9.1758   74.739   4.7132   68.779   5.1458 5.960571 6.978089 
1 1 1    8    7   24 o   51.053   6.0866   37.227   7.9552   0.0000   0.0000   37.227   7.9552  ?   ?    51.053   6.0866 0.000000 6.086636 
1 1 1    8    7   25 o   15.392   6.3066   1.8382   4.0428   6.1374   6.1224  -1.4857   5.3834   21.276   8.0448   14.647   6.6144 6.629442 10.41483 
1 1 1    8    7   26 o   18.387   6.7073   4.6048   4.1857  -2.0610   5.7648   12.037   6.0874   14.666   6.7093   27.200   8.0218 -12.53446 10.45773 
1 1 1    8    8    0 o  109.144   2.8368  155.679   8.0859  159.312   11.398  151.998   11.473  110.367   3.9546  107.798   4.0753 2.568672 5.678602 
1 1 1    8    8    1 o  254.434   3.8309  846.694   25.455  850.731   36.016  842.665   35.982  254.833   5.4118  253.618   5.4326 1.214203 7.668136 
1 1 1    8    8    2 o  123.807   2.9072  200.355   9.3997  196.577   13.011  204.480   13.594  122.574   4.0647  125.007   4.1641 -2.433357 5.819079 
1 1 1    8    8    3 f   77.327   2.9550   78.170   5.9673   71.935   8.0921   85.603   8.8350   74.016   4.2037   80.763   4.2034 -6.746834 5.944741 
1 1 1    8    8    4 o  144.070   3.0348  271.402   11.418  273.392   16.141  269.409   16.154  144.499   4.2773  143.439   4.3125 1.059723 6.073976 
1 1 1    8    8    5 o  221.406   3.5931  641.507   20.776  662.136   30.036  622.585   28.767  224.684   5.1190  217.882   5.0556 6.801849 7.194662 
1 1 1    8    8    6 o  147.117   3.0879  283.132   11.864  288.125   16.814  278.182   16.741  148.276   4.3422  145.688   4.4002 2.587997 6.181938 
1 1 1    8    8    7 o  120.946   3.0030  191.377   9.4850  183.752   12.876  200.422   14.025  118.406   4.1641  123.640   4.3436 -5.233994 6.017172 
1 1 1    8    8    9 o  138.573   3.1026  251.340   11.228  247.729   15.321  255.530   16.502  137.427   4.2689  139.534   4.5287 -2.107300 6.223518 
1 1 1    8    8   10 o   85.490   3.0720   95.679   6.8585   91.877   9.2497  100.321   10.222   83.570   4.2523   87.297   4.4989 -3.727531 6.190488 
1 1 1    8    8   11 o  153.502   4.6445  309.607   18.619   0.0000   0.0000  309.607   18.619  ?   ?   153.502   4.6445 0.000000 4.644520 
1 1 1    8    8   12 o   59.944   3.3649   47.231   5.2463   40.428   6.8650   56.783   8.1343   55.242   4.8065   65.542   4.7854 -10.30045 6.782496 
1 1 1    8    8   13 o  145.593   3.2161  277.727   12.228  284.426   17.196  270.875   17.393  147.105   4.4761  143.522   4.6404 3.582169 6.447371 
1 1 1    8    8   14 o  101.013   3.1288  133.712   8.2537  136.185   11.458  131.044   11.900  101.781   4.3106   99.800   4.5658 1.980385 6.279127 
1 1 1    8    8   15 o   61.155   3.4547   49.235   5.4949   53.450   7.6317   44.698   7.9182   63.529   4.6319   57.933   5.2921 5.595116 7.032814 
1 1 1    8    8   16 o   48.241   3.7942   30.782   4.7414   33.519   6.4640   27.593   6.9760   50.126   5.0049   45.192   6.0638 4.933727 7.862461 
1 1 1    8    8   17 o  147.661   3.3587  286.560   12.952  288.460   17.826  284.437   18.850  147.723   4.6209  146.568   4.9247 1.155075 6.753136 
1 1 1    8    8   18 o  122.766   3.2815  198.376   10.521  199.111   14.477  197.555   15.314  122.555   4.5234  121.956   4.8085 0.5989532 6.601701 
1 1 1    8    8   19 o   27.468   5.2660   10.430   3.6400   11.529   4.5734   8.5300   6.0123   28.653   6.2847   24.963   8.0808 3.690340 10.23702 
1 1 1    8    8   20 o   31.939   7.2848   14.646   5.9416   0.0000   0.0000   14.646   5.9416  ?   ?    31.939   7.2848 0.000000 7.284788 
1 1 1    8    8   21 o   24.530   10.374   3.9377   11.452   0.0000   0.0000   3.9377   11.452  ?   ?    24.530   10.374 0.000000 10.37400 
1 1 1    8    8   22 o   64.879   4.5726   57.265   7.6979   50.973   9.9121   66.827   12.220   60.041   6.4211   68.397   6.9371 -8.355984 9.452767 
1 1 1    8    8   23 o   29.364   5.2696   12.230   3.8925   9.0407   5.1129   16.626   6.0032   24.590   7.3757   33.413   7.0987 -8.823221 10.23680 
1 1 1    8    8   24 o   32.514   5.2311   15.050   4.2912   14.769   6.2537   15.300   5.8992   30.795   7.7749   31.650   7.2877 -0.8548584 10.65647 
1 1 1    8    8   25 o   64.401   3.9816   56.961   6.6636   57.673   9.7410   56.335   9.1355   62.894   6.0036   62.517   5.6568 0.3765678 8.248796 
1 1 1    8    8   26 o   52.337   6.6619   41.426   8.8990   0.0000   0.0000   41.426   8.8990  ?   ?    52.337   6.6619 0.000000 6.661853 
1 1 1    8    9    0 o   63.677   2.9942   53.011   4.9791   49.519   6.6804   57.375   7.4684   61.366   4.1936   66.059   4.3536 -4.693172 6.044839 
1 1 1    8    9    1 o  249.064   3.8020  811.712   24.730  803.858   34.477  820.035   35.491  247.605   5.3319  250.063   5.4347 -2.458847 7.613470 
1 1 1    8    9    2 o   49.674   3.3738   32.426   4.3507   34.773   5.9831   29.793   6.3380   51.327   4.5094   47.384   5.2077 3.942497 6.888746 
1 1 1    8    9    3 f  205.969   3.4550  555.094   18.584  549.475   25.787  561.166   26.806  204.723   4.8232  206.866   4.9620 -2.142120 6.919851 
1 1 1    8    9    4 o   98.219   2.9331  126.173   7.5233  131.343   10.635  120.994   10.644  100.135   4.0668   96.096   4.2414 4.039009 5.876123 
1 1 1    8    9    5 o   42.494   3.6069   23.812   3.9650   23.760   5.2663   23.882   6.0246   42.278   4.8580   42.266   5.5957 0.1179504E-01 7.410226 
1 1 1    8    9    7 o  200.431   7.1779  531.104   37.571   0.0000   0.0000  531.104   37.571  ?   ?   200.431   7.1779 0.000000 7.177851 
1 1 1    8    9    8 f   63.209   3.1960   52.440   5.2586   48.051   6.9150   58.459   8.0977   60.351   4.4182   66.559   4.6886 -6.208416 6.442347 
1 1 1    8    9    9 o   84.422   3.0264   93.301   6.6724   93.000   9.1114   93.649   9.7984   84.191   4.1440   84.337   4.4647 -0.1453018 6.091520 
1 1 1    8    9   10 o   20.271   5.8374   5.5396   3.2579   2.1594   4.2358   10.435   5.0977   16.781   6.5982   27.547   7.0551 -10.76553 9.659704 
1 1 1    8    9   11 o  111.469   3.0628  162.720   8.9159  168.292   12.578  157.093   12.640  113.207   4.2544  109.351   4.4263 3.856628 6.139417 
1 1 1    8    9   12 o   40.605   4.0171   21.853   4.2039   26.090   5.7035   16.813   6.2206   44.236   5.0264   34.992   7.0509 9.244354 8.659099 
1 1 1    8    9   13 o  103.755   3.1220  141.072   8.4593  133.306   11.409  150.554   12.607  100.691   4.3387  106.977   4.5125 -6.285866 6.259992 
1 1 1    8    9   14 o  115.985   3.1705  176.404   9.6033  177.991   13.213  174.628   13.981  116.288   4.3510  115.120   4.6505 1.168793 6.368524 
1 1 1    8    9   15 o   76.865   3.3055   77.549   6.6353   83.409   9.0688   70.797   9.7339   79.443   4.3882   73.003   5.1385 6.439621 6.757236 
1 1 1    8    9   16 o   96.916   3.2541  123.387   8.2360  115.638   10.927  133.581   12.532   93.575   4.4714  100.493   4.7753 -6.918587 6.541972 
1 1 1    8    9   17 o   30.467   5.2608   12.694   4.0345   12.909   5.3587   12.411   6.1300   30.352   6.9149   29.649   7.8088 0.7028008 10.43039 
1 1 1    8    9   18 o   66.176   3.5290   58.010   6.0769   61.356   8.2274   53.994   9.0144   67.703   4.6821   63.187   5.5182 4.515827 7.236839 
1 1 1    8    9   19 o   95.263   3.3100  119.979   8.2346  127.639   11.560  112.089   11.733   97.733   4.5294   91.267   4.9409 6.465942 6.702817 
1 1 1    8    9   21 o   81.334   3.3986   88.102   7.2187   89.197   9.9507   86.886   10.488   80.980   4.7258   79.685   5.0663 1.295456 6.928216 
1 1 1    8    9   22 o   59.932   5.5522   50.237   8.5913   0.0000   0.0000   50.237   8.5913  ?   ?    59.932   5.5522 0.000000 5.552247 
1 1 1    8    9   23 o   41.579   4.4193   23.870   4.7251   34.628   7.0179   14.948   6.3907   49.454   5.5285   31.014   7.8757 18.43973 9.622401 
1 1 1    8    9   24 o   29.588   5.9308   12.948   4.4231   11.931   6.7987   13.694   5.8243   26.997   8.5778   29.473   7.5372 -2.475569 11.41878 
1 1 1    8    9   25 o   20.821   6.7793   6.5753   4.2283   2.2949   5.9274   11.010   6.0336   17.569   7.4487   25.924   8.0591 -8.355076 10.97418 
1 1 1    8   10    0 o   68.602   2.9062   61.545   5.2066   62.246   7.0952   60.728   7.6643   68.833   3.9638   67.945   4.3421 0.8884048 5.879220 
1 1 1    8   10    1 o  140.388   3.0110  257.791   11.039  276.773   16.015  240.605   15.238  145.346   4.2191  135.507   4.3059 9.838715 6.028398 
1 1 1    8   10    2 o  251.493   3.8442  828.335   25.248  833.316   35.615  823.304   35.799  251.881   5.4142  250.346   5.4756 1.534424 7.700427 
1 1 1    8   10    3 o  210.999   3.5221  582.886   19.408  578.788   27.023  587.251   27.890  209.988   4.9277  211.490   5.0497 -1.502060 7.055660 
1 1 1    8   10    4 o  107.461   2.9391  151.087   8.2483  143.926   11.201  159.570   12.191  104.786   4.0932  110.319   4.2316 -5.533188 5.887337 
1 1 1    8   10    6 o  163.087   3.2168  348.209   13.701  346.297   18.970  350.294   19.808  162.440   4.4718  163.342   4.6435 -0.9025726 6.446647 
1 1 1    8   10    7 o  120.036   3.0217  188.611   9.4722  196.089   13.368  181.070   13.424  122.252   4.1870  117.451   4.3765 4.801056 6.056802 
1 1 1    8   10    8 o   59.875   3.2630   47.093   5.0829   51.760   7.1016   42.190   7.2783   62.638   4.3686   56.425   4.9908 6.213646 6.632699 
1 1 1    8   10    9 o  147.986   3.1936  286.849   12.342  308.487   17.839  266.982   17.094  153.242   4.4577  142.535   4.5922 10.70763 6.399913 
1 1 1    8   10   10 o   77.781   3.1447   79.247   6.3878   81.271   8.7009   76.881   9.4078   78.551   4.2574   76.313   4.7441 2.238266 6.374269 
1 1 1    8   10   11 o   45.436   3.7029   27.260   4.3556   25.540   5.6960   29.682   6.7588   43.747   5.0803   47.105   5.6043 -3.357288 7.564231 
1 1 1    8   10   12 o   99.119   3.1276  128.758   8.0958  127.063   10.974  130.782   11.992   98.308   4.2745   99.681   4.6066 -1.373291 6.284281 
1 1 1    8   10   13 o   49.218   3.7263   32.000   4.7541   29.885   6.2808   34.837   7.2747   47.296   5.1692   51.025   5.5488 -3.728580 7.583529 
1 1 1    8   10   14 o  165.965   3.4329  361.711   14.879  373.762   20.943  349.429   21.142  168.266   4.7660  162.616   4.9784 5.649887 6.892009 
1 1 1    8   10   15 o  161.440   3.4068  342.586   14.363  343.303   19.725  341.776   20.956  161.133   4.6873  160.639   4.9954 0.4945984 6.850231 
1 1 1    8   10   16 o   41.865   4.2401   23.409   4.5718   27.203   6.0453   18.340   6.9876   44.913   5.2534   36.100   7.6496 8.812229 9.279766 
1 1 1    8   10   17 o  141.872   3.3950  265.642   12.579  282.399   17.954  249.487   17.628  145.556   4.7231  136.681   4.9387 8.874451 6.833637 
1 1 1    8   10   18 o   25.777   5.6645   9.3156   3.7091   8.0625   4.7743   11.223   5.8908   23.939   7.1153   27.928   7.7851 -3.988838 10.54683 
1 1 1    8   10   20 o   61.563   5.0532   51.926   8.0525   51.926   8.0525   0.0000   0.0000   61.563   5.0532  ?   ?  0.000000 5.053179 
1 1 1    8   10   21 o   17.292   6.2868   3.6901   3.6729   8.2458   5.1347  -1.0832   5.2559   23.684   7.4464   14.954   6.6610 8.729933 9.990877 
1 1 1    8   10   22 o   53.725   6.0697   41.343   8.3667   0.0000   0.0000   41.343   8.3667  ?   ?    53.725   6.0697 0.000000 6.069668 
1 1 1    8   10   23 o   27.652   6.0496   11.367   4.2472   16.438   6.6427   7.8607   5.5238   32.128   7.9582   22.745   7.7565 9.383234 11.11293 
1 1 1    8   10   24 o   35.103   7.8954   19.888   7.0625   0.0000   0.0000   19.888   7.0625  ?   ?    35.103   7.8954 0.000000 7.895372 
1 1 1    8   11    0 o  185.822   3.2873  451.962   15.953  446.730   22.011  457.750   23.152  184.538   4.5674  186.765   4.7469 -2.227768 6.587401 
1 1 1    8   11    1 o   64.787   3.0569   54.925   5.1719   61.724   7.1377   47.409   7.5046   68.511   4.0068   59.902   4.8385 8.609035 6.282195 
1 1 1    8   11    2 o  170.010   3.2248  378.347   14.318  380.941   19.969  375.603   20.539  170.395   4.4876  169.167   4.6492 1.227585 6.461698 
1 1 1    8   11    4 o  246.292   5.3994  798.012   34.729  881.805   52.938  734.700   46.015  257.827   7.8622  235.515   7.4815 22.31218 10.85294 
1 1 1    8   11    5 o  199.987   3.4867  523.973   18.210  554.756   26.556  496.651   25.019  205.432   4.9500  194.381   4.9285 11.05038 6.985168 
1 1 1    8   11    6 o   54.650   3.4140   39.280   4.8481   41.705   6.7760   36.736   6.9394   56.149   4.6632   52.601   5.1164 3.548683 6.922622 
1 1 1    8   11    7 o  180.070   3.3791  424.857   15.891  418.432   21.823  432.109   23.184  178.420   4.6835  181.257   4.8978 -2.836624 6.776713 
1 1 1    8   11    8 o   89.714   3.0459  105.404   7.1363  103.683   9.6421  107.488   10.612   88.867   4.1547   90.441   4.4930 -1.574417 6.119476 
1 1 1    8   11    9 o  168.673   3.3429  372.876   14.725  377.456   20.520  368.014   21.143  169.416   4.6380  167.230   4.8412 2.185608 6.704329 
1 1 1    8   11   10 o  146.108   3.2244  279.775   12.303  264.616   16.341  299.617   18.695  141.869   4.4105  150.879   4.7447 -9.010071 6.478026 
1 1 1    8   11   11 o  106.648   3.1514  149.097   8.7770  147.311   11.916  151.214   12.976  105.827   4.3117  107.159   4.6370 -1.332024 6.331858 
1 1 1    8   11   12 o   63.276   3.4589   52.715   5.6941   56.978   7.7641   47.754   8.3761   65.599   4.5605   59.848   5.4179 5.750992 7.081775 
1 1 1    8   11   13 o  120.149   3.2444  189.493   10.180  195.440   14.044  182.907   14.778  121.747   4.4170  117.673   4.8090 4.074127 6.529620 
1 1 1    8   11   14 o   75.702   3.3561   75.329   6.6349   80.391   8.9879   69.266   9.8355   77.890   4.4369   72.062   5.2627 5.827538 6.883480 
1 1 1    8   11   15 o   56.527   3.5605   42.274   5.2292   38.727   6.7225   47.708   8.3211   53.792   4.8371   59.578   5.4070 -5.785782 7.254879 
1 1 1    8   11   16 o   47.336   3.9564   29.889   4.8461   26.626   6.3506   34.438   7.4985   44.175   5.6329   50.253   5.8215 -6.077919 8.100616 
1 1 1    8   11   18 o   63.618   3.5487   53.910   5.8723   47.176   7.6403   63.628   9.1792   58.918   5.0132   68.396   5.1773 -9.478027 7.206742 
1 1 1    8   11   19 o   20.643   5.8922   6.0533   3.3332   7.4844   4.3162   3.9387   5.2467   22.815   6.7617   19.158   7.3968 3.656591 10.02162 
1 1 1    8   11   20 o   60.282   3.8035   49.012   5.9571   46.103   7.9493   52.738   8.9970   57.575   5.3479   61.374   5.6776 -3.799149 7.799725 
1 1 1    8   11   21 o   31.945   5.3128   14.510   4.2766   14.987   5.9038   13.983   6.2032   31.420   7.3294   30.069   7.8244 1.350927 10.72105 
1 1 1    8   11   22 o   35.149   5.4320   17.769   4.8254   27.078   7.2035   10.192   6.4989   42.604   6.6953   25.333   8.4123 17.27108 10.75148 
1 1 1    8   11   23 o   34.819   5.5448   17.729   4.8728   12.819   6.7770   22.984   7.0114   27.619   8.5339   38.378   7.2616 -10.75941 11.20530 
1 1 1    8   12    0 o   51.960   3.1750   35.475   4.2876   33.339   5.6812   38.300   6.5353   50.220   4.3755   53.807   4.6980 -3.587006 6.419964 
1 1 1    8   12    1 o  143.500   3.1002  269.556   11.618  278.554   16.232  260.106   16.636  145.713   4.2657  140.764   4.5254 4.949463 6.218954 
1 1 1    8   12    3 o  275.325   4.1323  994.608   29.712  1050.62   43.796  946.845   40.443  282.246   5.9417  268.017   5.7781 14.22943 8.287966 
1 1 1    8   12    4 o  158.134   3.2008  327.501   13.218  346.090   18.913  309.753   18.481  162.331   4.4614  153.543   4.6089 8.788086 6.414521 
1 1 1    8   12    5 o  122.451   3.0760  196.356   9.8366  195.212   13.532  197.637   14.324  121.935   4.2494  122.653   4.4719 -0.7186508 6.168939 
1 1 1    8   12    6 o  131.237   3.0944  225.577   10.606  234.376   14.810  216.315   15.195  133.594   4.2449  128.292   4.5352 5.302170 6.211869 
1 1 1    8   12    7 o   40.523   3.9566   21.756   4.1337   26.267   5.6780   16.668   6.0298   44.397   4.9832   34.873   6.8652 9.523472 8.483160 
1 1 1    8   12    8 o  235.353   3.8309  726.974   23.546  728.319   32.991  725.576   33.615  234.993   5.3759  234.500   5.4890 0.4925690 7.683045 
1 1 1    8   12    9 o   47.507   3.8271   29.822   4.7079   32.837   6.4270   26.330   6.9157   49.665   5.0244   44.183   6.1613 5.481998 7.950182 
1 1 1    8   12   10 o  128.909   3.1910  217.914   10.742  221.319   14.990  214.318   15.403  129.656   4.4270  127.542   4.6243 2.114441 6.401774 
1 1 1    8   12   11 o   40.541   4.3348   21.889   4.5183   22.952   5.8316   20.292   7.1467   41.276   5.5506   38.324   7.4086 2.952061 9.257294 
1 1 1    8   12   12 o   69.244   3.4180   62.998   6.1808   60.720   8.2791   65.865   9.2901   67.633   4.7169   70.362   5.0901 -2.728470 6.939631 
1 1 1    8   12   13 o  111.529   3.2651  163.503   9.5101  173.958   13.260  152.427   13.647  114.723   4.4258  107.251   4.8724 7.471581 6.582391 
1 1 1    8   12   14 o   16.146   5.8817   2.8987   3.2171   4.0001   4.1374   1.2142   5.1165   18.570   6.6840   16.950   7.0345 1.619526 9.703640 
1 1 1    8   12   15 o   64.562   3.5266   55.250   5.9236   56.991   7.9619   53.091   8.8651   65.201   4.7076   62.632   5.4749 2.568562 7.220515 
1 1 1    8   12   17 o   41.737   4.1633   23.506   4.4773   24.962   5.8581   21.460   6.9431   42.577   5.3892   38.698   7.1329 3.878441 8.939867 
1 1 1    8   12   18 o   53.603   3.6891   38.560   5.1327   41.629   6.9665   34.915   7.5912   55.158   4.8869   49.941   5.9369 5.217014 7.689485 
1 1 1    8   12   19 o   69.226   3.5581   64.345   6.4107   67.838   8.7728   60.341   9.3910   70.300   4.8073   65.780   5.5177 4.520348 7.318120 
1 1 1    8   12   20 o   48.658   4.2830   32.477   5.3870   36.388   7.5191   28.353   7.7218   50.555   5.8002   43.764   6.9915 6.790154 9.084225 
1 1 1    8   12   21 o   71.417   5.6740   72.934   10.495   0.0000   0.0000   72.934   10.495  ?   ?    71.417   5.6740 0.000000 5.674026 
1 1 1    8   12   22 o   14.520   6.1440   1.1267   4.0200  -2.7636   6.0379   4.2244   5.3878   14.589   6.7435   18.715   7.4150 -4.125125 10.02283 
1 1 1    8   12   23 o   18.716   6.7979   4.9820   4.2929   7.3874   6.1005   2.6224   6.0421   21.868   8.0782   17.773   7.5269 4.095007 11.04141 
1 1 1    8   13    1 o   33.285   4.0967   14.755   3.4859   15.024   4.7047   14.427   5.1906   33.323   5.6051   32.504   6.3427 0.8197975 8.464418 
1 1 1    8   13    2 o   26.304   5.0393   9.4048   3.3357   11.700   4.5351   6.6991   4.9234   29.232   6.1362   22.738   7.3076 6.493746 9.542227 
1 1 1    8   13    3 o   78.609   3.0235   80.920   6.2070   78.475   8.3754   83.897   9.2448   77.203   4.1696   79.787   4.4546 -2.584312 6.101566 
1 1 1    8   13    4 o   68.485   3.1944   61.446   5.7132   60.147   7.6363   63.097   8.6105   67.525   4.3536   69.094   4.8018 -1.569000 6.481575 
1 1 1    8   13    5 f   72.567   3.1590   68.992   5.9867   64.728   7.9139   74.696   9.1536   70.052   4.3474   75.215   4.6833 -5.162659 6.390115 
1 1 1    8   13    6 o   49.475   3.6594   32.286   4.6946   33.388   6.3680   30.973   6.9480   50.118   4.9291   48.119   5.6359 1.999603 7.487260 
1 1 1    8   13    7 o   26.833   5.1270   9.8041   3.4618   8.0250   4.5259   12.313   5.3740   24.252   6.8464   29.849   7.0130 -5.597691 9.800729 
1 1 1    8   13    8 o  111.218   3.1439  162.171   9.1314  159.868   12.361  164.938   13.548  110.233   4.2938  111.897   4.6363 -1.664368 6.319139 
1 1 1    8   13    9 o  128.763   3.2149  217.514   10.811  235.553   15.352  199.770   15.226  133.723   4.3960  123.061   4.7377 10.66219 6.463031 
1 1 1    8   13   10 o   69.765   3.3838   63.917   6.1651   62.504   8.2353   65.718   9.2989   68.672   4.6189   70.312   5.0988 -1.639946 6.879823 
1 1 1    8   13   11 o   89.670   3.2678  105.636   7.6525  112.563   10.472   97.701   11.210   92.348   4.3424   85.739   5.0284 6.609001 6.643822 
1 1 1    8   13   12 o   24.452   5.9440   8.3047   3.7587   7.3481   4.7965   9.8269   6.0504   23.279   7.1771   26.671   8.0288 -3.391764 10.76904 
1 1 1    8   13   13 o   97.555   3.2383  125.373   8.2502  122.427   11.073  129.050   12.370   96.040   4.4148   98.454   4.8109 -2.413940 6.529600 
1 1 1    8   13   15 o  120.274   3.3194  191.434   10.426  196.388   14.292  185.800   15.243  121.136   4.5179  117.528   4.9664 3.608536 6.713919 
1 1 1    8   13   16 o   67.656   3.5062   60.983   6.1737   58.623   8.2336   64.014   9.3307   65.747   4.8291   68.487   5.2570 -2.739708 7.138405 
1 1 1    8   13   17 o   29.714   4.9594   12.308   3.7128   11.349   4.6617   13.973   6.1401   27.950   6.5080   30.589   7.6936 -2.638906 10.07700 
1 1 1    8   13   18 o   43.919   4.2334   26.340   4.7954   32.098   6.5381   19.637   7.0547   47.947   5.3107   36.073   7.7217 11.87370 9.371658 
1 1 1    8   13   19 o   50.486   4.0609   34.806   5.3088   32.080   7.0654   38.340   8.0452   47.384   5.8327   51.663   6.0792 -4.279133 8.424829 
1 1 1    8   13   20 o   17.360   6.7028   3.5126   4.3086   5.1151   6.0123   1.8207   6.1776   20.197   7.8843   17.704   7.5580 2.493095 10.92177 
1 1 1    8   13   21 o   44.861   7.0587   31.014   7.9964   31.014   7.9964   0.0000   0.0000   44.861   7.0587  ?   ?  0.000000 7.058655 
1 1 1    8   13   22 o   19.807   7.0680   5.8230   4.6169   2.2129   6.1727   10.407   6.9558   17.571   7.5294   24.795   8.6922 -7.223917 11.49983 
1 1 1    8   14    0 o   16.502   5.6114   3.3187   2.8910   1.3860   3.7044   6.3294   4.6235   15.148   6.0989   22.085   7.0798 -6.936560 9.344523 
1 1 1    8   14    1 o   94.922   3.0013  118.001   7.4400  112.567   9.9675  124.837   11.180   92.590   4.1222   97.469   4.3922 -4.879166 6.023605 
1 1 1    8   14    2 o   39.533   3.9764   20.720   4.0497   20.514   5.4030   20.985   6.1175   39.077   5.4421   39.386   6.1484 -0.3087082 8.210938 
1 1 1    8   14    3 o   12.812   5.3008   0.5831   2.8923   2.1405   3.7591  -1.6766   4.5279   16.059   6.2438   13.912   6.1906 2.146764 8.792548 
1 1 1    8   14    4 o  128.889   3.1158  217.681   10.488  221.482   14.626  213.658   15.047  129.801   4.3148  127.446   4.5209 2.355164 6.249481 
1 1 1    8   14    5 o  110.814   3.0931  160.937   8.9513  156.440   12.115  166.344   13.283  109.076   4.2531  112.424   4.5243 -3.348183 6.209523 
1 1 1    8   14    6 o   94.971   4.6784  118.850   11.603   0.0000   0.0000  118.850   11.603  ?   ?    94.971   4.6784 0.000000 4.678402 
1 1 1    8   14    7 o  116.584   3.1290  178.272   9.5265  168.750   12.726  190.412   14.369  113.202   4.3046  120.182   4.5781 -6.979889 6.283955 
1 1 1    8   14    8 o   85.012   3.2517   94.858   7.2192  106.347   10.112   82.918   10.309   89.837   4.3103   79.046   5.0201 10.79109 6.616660 
1 1 1    8   14    9 o   74.636   3.3914   73.205   6.6103   81.657   9.1154   63.830   9.6003   78.522   4.4636   69.168   5.3565 9.353989 6.972538 
1 1 1    8   14   10 o  119.208   3.2557  186.806   10.135  191.548   13.866  181.366   14.852  120.375   4.4108  116.978   4.8618 3.396851 6.564452 
1 1 1    8   14   11 o   89.630   3.2181  105.729   7.5327  104.636   10.109  107.094   11.296   88.875   4.3553   89.638   4.8432 -0.7631989 6.513474 
1 1 1    8   14   12 o  139.623   4.0437  258.493   14.744  278.619   17.900  216.020   26.004  144.543   4.7420  124.660   8.0303 19.88351 9.325855 
1 1 1    8   14   14 o   26.532   5.5101   9.8739   3.6931   11.631   4.7688   7.2410   5.8374   28.544   6.5378   23.230   7.9729 5.314375 10.31064 
1 1 1    8   14   15 o   20.105   6.3612   5.5922   3.7420   7.0877   4.7616   3.1768   6.0511   22.465   7.1829   19.344   7.7926 3.121119 10.59804 
1 1 1    8   14   16 o   17.144   6.0103   3.7618   3.3258   8.6152   4.3534  -3.0410   5.1540   24.288   6.6627   13.670   6.2868 10.61790 9.160588 
1 1 1    8   14   17 o   27.692   5.6800   11.039   3.9698   13.685   5.4470   8.0412   5.7978   30.272   7.0255   23.467   7.9468 6.804956 10.60707 
1 1 1    8   14   18 o   45.066   4.2017   27.892   4.8879   30.414   6.7256   25.069   7.1161   46.164   5.6997   41.091   6.8741 5.072983 8.929695 
1 1 1    8   14   19 o   28.100   6.5354   11.973   4.7054   15.457   6.8949   8.9352   6.4375   30.791   8.3595   23.937   8.3637 6.854156 11.82514 
1 1 1    8   14   20 o   36.781   5.6534   19.890   5.2566   17.496   7.7379   21.941   7.1632   31.815   8.9417   37.035   7.6591 -5.220081 11.77355 
1 1 1    8   14   21 o   45.519   5.0652   29.872   5.9191   26.219   8.2353   33.776   8.5134   39.767   8.2021   46.274   7.2857 -6.507416 10.97068 
1 1 1    8   15    0 o  163.968   3.2468  352.397   13.903  378.579   20.165  328.673   19.195  169.640   4.5517  158.038   4.6508 11.60205 6.507531 
1 1 1    8   15    1 o   43.857   3.7757   25.433   4.2823   26.164   5.7997   24.556   6.3498   44.263   5.1113   42.714   5.8458 1.548424 7.765240 
1 1 1    8   15    2 o   21.280   5.7890   6.1852   3.3026   1.5499   4.2708   13.080   5.2086   16.179   6.5364   30.809   6.6672 -14.63033 9.336765 
1 1 1    8   15    3 o  106.128   3.1016  147.654   8.5962  151.969   12.017  143.131   12.302  107.475   4.2815  104.259   4.5181 3.216415 6.224531 
1 1 1    8   15    4 f   50.575   3.5511   33.748   4.6605   43.870   6.6064   23.720   6.5755   57.548   4.4299   41.837   6.2066 15.71148 7.625284 
1 1 1    8   15    5 o   74.712   3.2151   73.242   6.2730   77.542   8.6139   68.386   9.1535   76.604   4.3234   71.799   4.9113 4.805977 6.543130 
1 1 1    8   15    6 o  119.746   3.2114  188.208   10.043  192.066   13.971  184.082   14.446  120.685   4.4327  118.082   4.6845 2.602570 6.449303 
1 1 1    8   15    7 o   71.849   3.3185   67.826   6.2267   66.181   8.3131   69.929   9.3982   70.645   4.5298   72.508   4.9937 -1.862663 6.742106 
1 1 1    8   15    8 o  138.117   3.2997  250.803   11.902  266.917   16.768  234.441   16.896  142.061   4.5197  133.004   4.8644 9.056503 6.640040 
1 1 1    8   15    9 o   46.578   4.0241   28.872   4.8468   27.386   6.3619   30.927   7.4825   44.977   5.5330   47.645   6.1577 -2.668541 8.278384 
1 1 1    8   15   10 o   43.289   3.9829   25.016   4.4522   22.409   5.6917   29.126   7.1464   40.538   5.5199   46.117   6.0822 -5.578964 8.213523 
1 1 1    8   15   12 o   43.870   4.0026   25.821   4.5351   26.696   5.8203   24.469   7.2354   44.241   5.1330   41.637   6.8954 2.603909 8.596203 
1 1 1    8   15   13 f   63.376   3.4786   53.494   5.7353   53.245   7.5750   53.829   8.7796   62.746   4.6559   62.717   5.4135 0.2955627E-01 7.140254 
1 1 1    8   15   14 o   23.806   5.9080   8.1206   3.6557   9.5619   4.6909   5.8916   5.8337   25.613   6.8708   21.567   7.9105 4.046312 10.47780 
1 1 1    8   15   15 o   71.111   4.6930   69.157   8.6662   69.157   8.6662   0.0000   0.0000   71.111   4.6930  ?   ?  0.000000 4.692984 
1 1 1    8   15   16 o   32.267   5.0174   14.655   4.0906   15.599   5.2646   13.217   6.4983   32.619   6.4088   29.113   8.1984 3.505877 10.40607 
1 1 1    8   15   17 o   47.050   4.1003   30.367   4.9878   38.704   7.1129   22.300   6.9961   52.374   5.2721   38.367   7.2481 14.00684 8.962688 
1 1 1    8   15   18 f   52.562   4.3340   38.373   5.8960   43.350   8.9841   34.609   7.8143   53.968   6.5056   48.311   6.3472 5.656597 9.089041 
1 1 1    8   15   19 o   72.520   5.8220   77.229   10.933   77.229   10.933   0.0000   0.0000   72.520   5.8220  ?   ?  0.000000 5.822013 
1 1 1    8   15   20 o   62.154   4.3028   54.189   6.9412   60.871   10.053   48.100   9.5959   63.730   6.1152   55.909   6.7060 7.820515 9.075585 
1 1 1    8   16    0 o  127.971   3.1295  214.761   10.459  210.999   14.190  219.237   15.476  126.606   4.2917  128.979   4.5945 -2.372398 6.287139 
1 1 1    8   16    1 o  116.200   3.1105  177.098   9.4391  188.961   13.342  165.210   13.356  119.794   4.2647  111.944   4.5685 7.850037 6.249733 
1 1 1    8   16    2 o   87.521   3.1600  100.501   7.2226   99.238   9.6631  102.099   10.872   86.800   4.2628   87.825   4.7580 -1.024712 6.388300 
1 1 1    8   16    3 o   65.160   3.3663   55.902   5.7088   57.528   7.6469   53.855   8.5804   65.898   4.4699   63.584   5.2132 2.313965 6.867065 
1 1 1    8   16    4 o  147.129   3.2939  284.331   12.656  293.376   17.674  274.811   18.132  149.057   4.5403  144.164   4.8161 4.893570 6.618847 
1 1 1    8   16    5 o   44.513   4.0455   26.333   4.6514   25.729   6.0547   27.202   7.2660   43.693   5.4227   44.680   6.4108 -0.9867172 8.396689 
1 1 1    8   16    6 o   40.043   4.2861   21.423   4.4125   28.719   6.0638   13.211   6.4330   46.235   5.1072   30.611   7.9692 15.62454 9.465338 
1 1 1    8   16    7 o   17.510   5.8710   3.8867   3.1641   5.8509   3.9601   0.4188   5.2619   20.877   6.5355   16.519   7.0115 4.358221 9.585127 
1 1 1    8   16    8 f   36.070   4.4825   17.543   4.1314   18.425   5.3997   16.299   6.4163   36.596   5.8467   33.897   7.4513 2.699429 9.471357 
1 1 1    8   16   10 o   30.449   5.0473   12.773   3.8730   11.724   4.9060   14.510   6.3096   28.678   6.6757   31.642   7.7070 -2.964245 10.19621 
1 1 1    8   16   11 o   15.880   5.9059   2.7664   3.2716  -2.1823   3.9063   14.391   5.9871   12.195   5.5572   31.481   7.4062 -19.28601 9.259307 
1 1 1    8   16   12 o   27.996   5.3005   10.992   3.7334   9.9986   4.7234   12.646   6.0946   26.249   6.8263   29.224   7.8283 -2.975300 10.38657 
1 1 1    8   16   13 o   46.047   4.1341   28.774   4.9185   32.081   6.5818   24.591   7.4018   48.062   5.3337   41.038   7.1672 7.023815 8.934090 
1 1 1    8   16   14 o   40.922   4.1657   22.888   4.3898   23.465   5.9574   22.201   6.4935   40.643   5.7751   39.050   6.6028 1.593281 8.772034 
1 1 1    8   16   15 o   51.459   3.9705   36.110   5.2946   33.787   6.9943   39.228   8.1029   48.775   5.5921   52.246   6.0507 -3.470715 8.239112 
1 1 1    8   16   16 f   53.058   4.0676   38.650   5.5933   50.516   8.1516   28.092   7.6888   59.736   5.2796   43.130   7.0714 16.60597 8.824923 
1 1 1    8   16   17 o   18.000   6.7466   4.2595   4.2856   14.403   6.8511  -2.2610   5.4929   29.330   8.4706   14.164   6.5053 15.16530 10.68035 
1 1 1    8   16   18 o   64.412   6.2449   62.267   10.373   0.0000   0.0000   62.267   10.373  ?   ?    64.412   6.2449 0.000000 6.244928 
1 1 1    8   17    0 o   52.629   3.5458   36.576   4.8450   40.856   6.6036   31.587   7.1304   55.432   4.6033   48.427   5.7504 7.005100 7.365983 
1 1 1    8   17    1 o   37.179   4.2942   18.476   4.0927   20.332   5.2963   15.724   6.4483   38.789   5.3726   33.528   7.5466 5.260967 9.263680 
1 1 1    8   17    2 o   69.610   3.3157   63.696   6.0275   65.957   8.0844   60.866   9.0443   70.521   4.4119   67.538   5.1670 2.983223 6.794358 
1 1 1    8   17    3 o  106.948   3.1949  150.357   8.9233  163.953   12.546  136.440   12.694  111.373   4.3136  101.456   4.7909 9.917343 6.446758 
1 1 1    8   17    4 f   15.118   5.8587   2.0062   3.3012  -0.1636   4.1357   5.8165   5.4803   14.286   6.1436   21.840   7.7104 -7.553989 9.858731 
1 1 1    8   17    5 o   52.540   3.6232   36.603   4.9410   36.128   6.3851   37.312   7.8010   51.910   4.7631   52.442   5.7927 -0.5318985 7.499561 
1 1 1    8   17    6 o   19.616   6.0113   5.2278   3.3705   3.3366   4.1278   9.0119   5.8388   17.702   6.6239   25.462   7.9300 -7.760435 10.33255 
1 1 1    8   17    8 o   12.197   5.3042  -0.3683   3.1527   1.7877   3.9255  -4.2860   5.2916   15.646   6.2857   13.398   6.2340 2.248494 8.852861 
1 1 1    8   17    9 o   21.736   5.6797   6.6712   3.2597   5.1195   3.9286   10.100   5.8400   19.609   6.5419   26.425   7.8728 -6.815983 10.23613 
1 1 1    8   17   10 o   43.950   4.0934   26.078   4.6442   23.108   6.0565   30.318   7.2353   40.648   5.8760   46.542   6.0995 -5.894268 8.469415 
1 1 1    8   17   11 o  105.644   3.3450  148.662   9.2286  155.884   12.750  140.715   13.375  107.284   4.5508  101.514   5.0451 5.769836 6.794298 
1 1 1    8   17   12 o   29.593   5.4127   12.438   4.0289   10.032   5.1552   16.213   6.4580   25.893   7.3058   32.742   7.6846 -6.848511 10.60319 
1 1 1    8   17   13 o   26.523   5.7763   10.228   3.8876   8.3781   4.8847   13.423   6.4209   23.646   7.2350   29.323   8.1115 -5.676811 10.86924 
1 1 1    8   17   14 o   48.947   4.1115   32.878   5.2070   36.523   7.1410   28.740   7.6088   50.687   5.4820   43.934   6.8555 6.753433 8.777833 
1 1 1    8   17   15 o   12.004   5.5089  -2.0368   3.9288  -2.1620   5.5448  -1.9105   5.5678   14.366   6.5751   14.539   6.6290 -0.1727571 9.336816 
1 1 1    8   17   16 o   39.551   5.4278   22.799   5.4584   32.468   8.1811   15.041   7.3280   45.769   7.0725   29.488   8.8267 16.28168 11.31066 
1 1 1    8   17   17 o   29.778   6.6276   13.884   5.0214   14.449   7.1049   13.320   7.0978   28.661   8.7167   27.487   8.7678 1.174589 12.36345 
1 1 1    8   18    0 o   79.223   4.9010   83.703   10.090   0.0000   0.0000   83.703   10.090  ?   ?    79.223   4.9010 0.000000 4.900967 
1 1 1    8   18    1 o   61.111   3.4497   49.377   5.4829   42.602   6.9870   60.235   8.8458   56.417   4.7875   67.052   5.0896 -10.63519 6.987441 
1 1 1    8   18    2 o   68.799   3.2999   62.391   5.9290   61.396   7.8006   63.752   9.1239   67.858   4.4260   68.921   5.1055 -1.062714 6.756883 
1 1 1    8   18    3 o   10.790   4.8588  -1.3553   2.8805  -3.3296   3.4430   3.2492   5.2581   10.596   4.9624   18.872   7.3716 -8.276746 8.886282 
1 1 1    8   18    4 f   45.268   3.9262   27.391   4.5955   30.546   5.9930   22.888   7.1594   47.530   4.8984   40.309   7.0583 7.220676 8.591478 
1 1 1    8   18    7 o   9.5730   4.5082  -3.0242   2.9096  -2.7445   3.4633  -3.6951   5.3640   10.944   5.0755   13.769   6.3613 -2.825171 8.138036 
1 1 1    8   18    8 o   38.361   4.2888   19.996   4.2230   17.355   5.5031   23.780   6.5862   34.950   6.2592   40.994   6.3579 -6.044437 8.921921 
1 1 1    8   18    9 o   67.795   3.5288   61.526   6.2260   65.842   8.4393   56.372   9.2225   69.505   4.6766   63.713   5.5996 5.791836 7.295682 
1 1 1    8   18   10 o   52.527   3.8311   37.293   5.2191   37.807   6.8489   36.582   8.0600   52.228   5.0859   50.662   6.2228 1.565895 8.036753 
1 1 1    8   18   11 o   59.504   3.6287   47.811   5.6119   48.334   7.6846   47.213   8.2147   58.944   5.0406   57.921   5.4966 1.022320 7.457912 
1 1 1    8   18   12 o   20.705   6.2549   6.3011   3.6675   6.5399   5.0205   6.0279   5.3703   21.286   7.3890   20.863   7.5993 0.4230042 10.59938 
1 1 1    8   18   13 o   44.087   4.4806   27.090   5.0870   37.386   7.4247   17.981   6.9837   50.937   5.6781   33.508   8.0757 17.42969 9.872121 
1 1 1    8   18   14 o   39.383   5.0912   22.276   5.1137   33.729   7.6804   13.156   6.8537   47.452   6.3576   27.888   8.5763 19.56414 10.67574 
1 1 1    8   18   15 o   33.711   5.9941   17.156   5.0837   16.884   7.2529   17.419   7.1277   31.186   8.6185   31.880   8.4317 -0.6938496 12.05708 
1 1 1    8   18   16 o   34.461   6.1584   18.162   5.3388   18.804   7.4959   17.501   7.6058   32.739   8.6409   31.260   8.8929 1.479389 12.39953 
1 1 1    8   19    0 f   38.068   5.6020   19.935   5.4028   19.935   5.4028   0.0000   0.0000   38.068   5.6020  ?   ?  0.000000 5.602028 
1 1 1    8   19    1 o   23.987   5.5607   8.0714   3.4155   9.0047   4.3322   6.5384   5.5520   25.189   6.5312   22.415   7.7709 2.773838 10.15100 
1 1 1    8   19    2 o   10.970   4.9195  -1.2028   2.9193  -3.0131   3.4641   3.2330   5.4226   10.801   5.0319   18.907   7.4554 -8.105752 8.994621 
1 1 1    8   19    5 o   17.232   5.8712   3.8495   3.1649   2.2834   4.0900   6.1868   4.9965   16.283   6.4576   21.464   7.3758 -5.180922 9.803186 
1 1 1    8   19    6 o   21.392   5.6516   6.5230   3.2046   6.9481   4.1410   5.8884   5.0598   22.052   6.6431   21.068   7.4119 0.9844055 9.953195 
1 1 1    8   19    7 o   65.227   3.5541   57.064   6.0313   56.636   8.0255   57.620   9.1423   64.280   4.8158   64.390   5.4892 -0.1095657 7.302288 
1 1 1    8   19    8 o   43.075   4.3826   25.445   4.8614   31.182   6.7034   19.080   7.0608   47.080   5.5593   35.434   7.8380 11.64596 9.609409 
1 1 1    8   19    9 o   22.191   5.7810   7.1895   3.3837   6.1582   4.3962   8.6884   5.3003   20.740   6.9203   24.011   7.5679 -3.270229 10.25499 
1 1 1    8   19   10 o   28.240   5.3571   11.494   3.8063   16.656   5.4574   6.6059   5.3113   33.490   6.4741   21.442   7.5884 12.04804 9.974860 
1 1 1    8   19   11 o   28.126   5.8568   11.681   4.1621   11.328   5.4661   12.168   6.4208   26.838   7.5055   27.421   8.2746 -0.5828609 11.17144 
1 1 1    8   19   12 o   53.620   4.2261   39.962   5.8699   55.228   8.8006   27.729   7.8782   61.828   5.5082   42.059   7.4451 19.76914 9.261187 
1 1 1    8   19   13 o   36.730   5.5429   19.897   5.1514   20.556   7.2472   19.224   7.3238   35.197   8.0582   33.698   8.3619 1.499088 11.61273 
1 1 1    8   19   14 o   12.630   5.7870  -1.7129   4.3123  -2.6200   6.3001  -0.9133   5.9151   14.728   6.8359   15.184   6.8879 -0.4557076 9.704288 
1 1 1    8   20    0 o   28.861   5.0274   11.559   3.6515   7.3217   4.6064   18.725   5.9900   22.775   7.0354   36.303   6.5596 -13.52768 9.619004 
1 1 1    8   20    3 o   41.265   4.2755   23.164   4.5407   24.874   6.0835   21.014   6.8228   42.166   5.6681   37.980   7.1409 4.185406 9.117036 
1 1 1    8   20    4 o   17.960   5.9639   4.3721   3.2664   5.3120   4.1620   2.8650   5.2706   19.757   6.7329   18.056   7.2729 1.701384 9.910969 
1 1 1    8   20    5 o   39.444   4.3291   21.333   4.3860   25.849   5.9449   15.938   6.4975   42.912   5.4260   32.380   7.7807 10.53283 9.485806 
1 1 1    8   20    6 o   22.286   6.0794   7.2735   3.6363   7.0604   4.6381   7.6135   5.8579   21.988   7.0954   22.935   7.9803 -0.9462700 10.67847 
1 1 1    8   20    7 o   22.774   5.9286   7.6327   3.5605   8.8885   4.8022   6.0997   5.3058   24.225   7.1194   20.969   7.5664 3.256325 10.38925 
1 1 1    8   20    8 o   68.102   3.5969   62.855   6.3743   65.074   8.7641   60.363   9.2881   68.200   4.9545   65.167   5.5093 3.033180 7.409412 
1 1 1    8   20    9 o   19.068   6.5182   5.2062   3.9009   8.7927   5.4202   1.3521   5.6187   23.726   7.6718   16.716   7.1740 7.009195 10.50348 
1 1 1    8   20   11 o   43.043   4.9000   26.593   5.4098   38.777   8.1632   17.052   7.2238   50.654   6.3076   31.449   8.5644 19.20494 10.63647 
1 1 1    8   20   12 o   34.054   5.6714   17.375   4.8663   12.750   6.4588   23.448   7.4010   27.062   8.3260   37.681   7.7787 -10.61859 11.39436 
1 1 1    8   21    0 o   43.094   4.3601   25.387   4.8394   27.429   6.3451   22.546   7.4826   44.182   5.6270   38.872   7.6434 5.309574 9.491269 
1 1 1    8   21    1 o   27.720   6.5028   11.294   4.6263   11.294   4.6263   0.0000   0.0000   27.720   6.5028  ?   ?  0.000000 6.502837 
1 1 1    8   21    2 o   61.355   3.5674   50.691   5.6914   50.068   7.5320   51.521   8.6892   60.226   4.8295   60.581   5.5541 -0.3546982 7.360120 
1 1 1    8   21    3 o   44.988   4.1459   27.704   4.8161   25.481   6.3289   30.761   7.4233   42.162   5.9103   46.093   6.3343 -3.931110 8.663492 
1 1 1    8   21    4 o   11.799   5.2260  -0.6411   3.1901   0.2378   4.0202  -2.1355   5.2422   13.955   6.0291   14.120   6.4358 -0.1653013 8.818655 
1 1 1    8   21    5 o   61.457   3.5962   51.210   5.7466   53.385   7.7282   48.520   8.5945   61.859   4.8220   58.206   5.7283 3.652897 7.487644 
1 1 1    8   21    6 o   22.666   8.3367   7.6006   6.4855   0.0000   0.0000   7.6006   6.4855  ?   ?    22.666   8.3367 0.000000 8.336669 
1 1 1    8   21    7 o   43.512   4.5425   26.568   5.0856   26.393   6.8516   26.783   7.5891   41.963   6.4594   41.614   7.2466 0.3489799 9.707557 
1 1 1    8   21    8 o   39.168   4.8093   21.905   4.8160   26.537   7.0168   17.779   6.6221   41.633   6.6796   33.016   7.8036 8.616566 10.27196 
1 1 1    8   21    9 o   42.519   4.7816   25.918   5.2173   29.641   7.3208   22.075   7.4375   43.857   6.5959   36.401   8.0386 7.456573 10.39834 
1 1 1    8   21   10 o   36.892   8.4495   23.474   7.9657   0.0000   0.0000   23.474   7.9657  ?   ?    36.892   8.4495 0.000000 8.449541 
1 1 1    8   21   11 f   12.456   5.6960  -1.4890   4.1492   0.0796   5.8426  -3.0850   5.8935   15.564   6.9710   13.922   6.5116 1.641438 9.539179 
1 1 1    8   22    0 o   22.258   6.1242   7.3402   3.6717   9.7902   4.6868   3.4477   5.9076   25.392   6.8916   18.819   7.6570 6.572983 10.30161 
1 1 1    8   22    1 o   27.874   5.7248   11.368   4.0278   13.307   5.3321   8.7911   6.1466   29.498   7.0228   23.924   8.1820 5.574568 10.78260 
1 1 1    8   22    2 o   18.013   7.3959   2.9778   5.5744   0.0000   0.0000   2.9778   5.5744  ?   ?    18.013   7.3959 0.000000 7.395851 
1 1 1    8   22    3 o   40.866   4.6653   23.471   4.8897   31.456   6.8693   15.268   6.9619   46.553   5.7742   30.464   8.4531 16.08908 10.23700 
1 1 1    8   22    4 o   20.455   6.6276   6.2883   4.0435   4.5505   5.4005   8.5055   6.1001   19.060   7.4636   23.240   8.1404 -4.179787 11.04400 
1 1 1    8   22    5 o   28.884   6.2588   12.739   4.5847   13.902   6.2931   11.423   6.6930   28.910   8.0422   25.966   8.5329 2.943460 11.72549 
1 1 1    8   22    6 o   36.778   5.3462   19.837   4.9845   28.695   6.9259   10.318   7.1793   43.494   6.2794   24.534   8.8075 18.95943 10.81678 
1 1 1    8   22    7 o   31.597   6.1981   15.390   4.9317   21.249   6.7830   8.8198   7.1831   36.111   7.4402   22.942   8.7044 13.16894 11.45094 
1 1 1    8   22    8 o   17.915   6.8153   4.4594   4.4109   8.1127   5.7362  -0.8261   6.8997   22.137   7.8806   16.143   7.3678 5.994020 10.78828 
1 1 1    8   23    0 o   23.895   6.6785   8.8652   4.3292   16.474   6.1278   1.2833   6.1169   32.177   7.4406   17.020   7.3951 15.15706 10.49051 
1 1 1    8   23    1 o   16.023   6.4025   2.7164   4.0487  -0.5018   5.4798   6.5849   6.0079   15.088   6.7551   21.102   7.9715 -6.013218 10.44873 
1 1 1    8   23    2 o   12.619   5.6601  -0.7949   3.8666  -1.9542   5.0272   0.8843   6.0503   13.572   6.2296   16.513   7.2603 -2.940902 9.566557 
1 1 1    8   23    3 o   14.924   6.2509   1.6715   4.0935   5.5788   5.6548  -2.6304   5.9335   19.776   7.6668   14.308   6.6387 5.467955 10.14163 
1 1 1    8   23    4 o   36.547   5.3643   19.769   4.9675   21.677   6.7600   17.529   7.3240   36.534   7.3401   31.415   8.6521 5.118860 11.34612 
1 1 1    8   23    5 o   11.445   5.3078  -2.1824   3.7869  -3.8031   4.9727   0.0550   5.8427   12.388   5.8519   15.564   6.9711 -3.176639 9.101703 
1 1 1    8   23    6 o   18.483   6.6429   5.1392   4.0851   2.3316   5.5154   8.5514   6.0804   16.712   7.1381   22.422   8.0985 -5.709961 10.79526 
1 1 1    8   24    0 o   22.473   6.5729   8.0579   4.1020   7.9142   5.7076   8.2115   5.8994   21.946   7.8557   22.250   7.9843 -0.3040600 11.20093 
1 1 1    8   24    1 o   16.640   6.4373   3.5711   3.9799   4.0107   5.4765   3.0791   5.7939   18.094   7.3683   17.566   7.4011 0.5283775 10.44362 
1 1 1    8   24    2 o   25.137   6.7617   10.269   4.5357   10.106   6.4716   10.427   6.3588   23.924   8.3843   24.286   8.3219 -0.3617592 11.81320 
1 1 1    9  -24    0 o   17.410   6.4287   4.9277   3.8626   6.8803   5.5312   3.0692   5.3963   19.533   7.5797   16.293   7.0124 3.239204 10.32595 
1 1 1    9  -24    1 f   14.761   6.1547   2.4038   3.9430   4.7187   5.7432   0.3397   5.4232   17.781   7.4222   14.563   6.6021 3.217875 9.933643 
1 1 1    9  -24    2 o   11.554   5.3647  -1.7061   3.8857   2.6637   5.9224  -5.0089   5.1488   16.460   7.2114   11.675   5.6328 4.784821 9.150555 
1 1 1    9  -24    3 o   12.622   5.6962  -0.3365   3.9849  -2.6223   5.8108   1.6929   5.4751   13.502   6.3623   15.556   6.8702 -2.054046 9.363679 
1 1 1    9  -24    4 o   13.018   5.7825   0.2623   3.9337   2.3268   5.7770  -1.5225   5.3714   16.244   7.1193   13.593   6.3102 2.650993 9.513342 
1 1 1    9  -24    5 o   14.228   6.5540  -0.8794   5.6328  -0.8794   5.6328   0.0000   0.0000   14.228   6.5540  ?   ?  0.000000 6.554050 
1 1 1    9  -24    6 o   14.264   6.6004  -1.1743   5.8082  -1.1743   5.8082   0.0000   0.0000   14.264   6.6004  ?   ?  0.000000 6.600434 
1 1 1    9  -24    7 o   36.693   5.0119   20.352   4.6770   23.337   6.9718   17.909   6.3068   36.354   7.5885   31.489   7.7271 4.864878 10.83019 
1 1 1    9  -24    8 o   9.3256   4.5227  -4.5594   3.4296  -7.5896   5.1006  -2.0589   4.6334   10.749   5.2775   12.470   5.8129 -1.720973 7.851235 
1 1 1    9  -24    9 o   17.601   6.4190   4.8780   3.8334   1.7715   5.2747   8.3556   5.5808   15.561   6.8119   21.417   7.7551 -5.856101 10.32200 
1 1 1    9  -24   10 o   25.092   6.2759   10.400   4.1019   12.356   6.0556   8.7416   5.5760   25.494   8.0950   21.841   7.7703 3.653307 11.22080 
1 1 1    9  -24   11 o   22.959   6.4579   8.8747   4.0344   13.650   6.0819   5.1221   5.3914   26.899   8.0389   18.272   7.3574 8.626741 10.89746 
1 1 1    9  -23    0 o   13.640   5.9155   0.8246   3.8995  -0.3860   5.6096   1.9566   5.4246   14.760   6.7004   16.092   6.9779 -1.331919 9.674045 
1 1 1    9  -23    1 o   27.834   6.1883   12.311   4.3817   9.0533   6.0954   15.794   6.3032   22.605   8.1154   29.897   7.9395 -7.291445 11.35320 
1 1 1    9  -23    2 o   18.863   6.6810   5.5383   4.1179   5.5838   5.9143   5.4954   5.7368   19.423   7.7457   19.282   7.6477 0.1407108 10.88498 
1 1 1    9  -23    3 f   14.243   6.0821   1.2477   4.0025   1.9190   5.7189   0.6031   5.6038   16.500   7.1597   15.516   6.8964 0.9843111 9.940915 
1 1 1    9  -23    4 o   14.139   6.0508   1.1411   3.9771   4.8472   5.7535  -2.2502   5.5038   18.824   7.5930   13.786   6.3954 5.037727 9.927511 
1 1 1    9  -23    5 o   35.282   5.3517   18.600   4.7764   21.499   6.6669   15.543   6.8464   36.114   7.3196   29.353   8.4648 6.760399 11.19065 
1 1 1    9  -23    6 o   19.805   6.7163   6.2022   4.1413   6.1947   5.9277   6.2093   5.7882   20.108   7.8344   20.081   7.7646 0.2629089E-01 11.03031 
1 1 1    9  -23    7 o   15.303   6.8506   0.1453   5.6347   0.0000   0.0000   0.1453   5.6347  ?   ?    15.303   6.8506 0.000000 6.850599 
1 1 1    9  -23    8 o   16.077   6.2884   3.2635   3.8304   2.1071   5.7097   4.2099   5.1652   16.634   7.1858   17.923   7.2067 -1.289242 10.17706 
1 1 1    9  -23    9 o   20.704   6.4668   6.8973   3.8797   7.7157   5.7970   6.2334   5.2215   21.404   7.8803   19.851   7.4457 1.552616 10.84152 
1 1 1    9  -23   10 o   8.9083   4.3577  -5.5166   3.3818  -2.9382   5.0149  -7.6669   4.5798   12.738   5.9734   10.116   4.9736 2.622227 7.772884 
1 1 1    9  -23   11 o   13.468   5.7897   0.9268   3.6708  -1.5850   5.1435   3.5341   5.2404   13.593   6.2621   17.230   7.1324 -3.637446 9.491277 
1 1 1    9  -23   12 o   29.378   5.8795   13.527   4.3535   13.020   6.3300   13.981   5.9969   26.521   8.2564   27.948   7.8777 -1.426634 11.41166 
1 1 1    9  -23   13 o   40.448   4.6521   23.958   4.8245   22.934   6.6365   25.107   7.0259   37.076   7.1129   38.709   7.2156 -1.633335 10.13204 
1 1 1    9  -23   14 o   17.376   6.4240   4.5333   3.8593   5.2336   5.7073   3.9433   5.2386   18.778   7.5666   17.450   7.1677 1.327188 10.42261 
1 1 1    9  -22    0 o   9.6585   4.7280  -6.6648   4.0020  -7.9502   5.5267  -5.2477   5.8029   11.561   5.6368   12.962   6.1801 -1.401323 8.364591 
1 1 1    9  -22    1 f   11.179   5.3138  -4.1233   4.2237   1.3352   5.7536 -10.5025   6.2200   16.507   7.1721   11.719   5.7683 4.787937 9.203934 
1 1 1    9  -22    2 o   38.226   5.6207   21.565   5.4435   26.315   7.3764   15.886   8.0662   40.915   7.1645   29.670   9.3338 11.24498 11.76647 
1 1 1    9  -22    3 o   35.144   6.2305   18.694   5.5090   16.075   7.1245   22.587   8.6878   30.635   8.5693   35.841   9.2269 -5.206486 12.59241 
1 1 1    9  -22    4 o   25.395   7.3086   10.366   5.1084   10.020   6.7002   10.846   7.8946   24.530   8.5348   25.201   9.2086 -0.6706009 12.55555 
1 1 1    9  -22    5 o   23.039   7.3951   8.4469   5.0433   5.7586   6.4272   12.754   8.1355   20.555   8.1131   26.875   9.4016 -6.320068 12.41826 
1 1 1    9  -22    6 o   43.094   8.3278   30.561   9.0330   0.0000   0.0000   30.561   9.0330  ?   ?    43.094   8.3278 0.000000 8.327768 
1 1 1    9  -22    7 o   39.564   7.4722   24.868   7.4375   24.868   7.4375   0.0000   0.0000   39.564   7.4722  ?   ?  0.000000 7.472238 
1 1 1    9  -22    8 o   14.446   6.2097   0.8285   4.2219   1.3507   5.5391   0.1045   6.5220   16.376   7.0761   16.576   7.3989 -0.1999111 10.23792 
1 1 1    9  -22    9 o   17.047   6.6944   3.4675   4.3553  -1.4062   5.7082   10.258   6.7377   14.791   6.7316   24.669   8.5601 -9.878136 10.88984 
1 1 1    9  -22   10 o   21.494   7.0395   7.2380   4.5566   7.7727   6.1096   6.5677   6.8401   22.173   8.1011   21.274   8.3783 0.8981857 11.65438 
1 1 1    9  -22   11 o   13.098   5.7659  -0.0676   3.8262   2.9199   5.1282  -3.8190   5.7466   17.112   7.0672   13.541   6.3641 3.570522 9.510368 
1 1 1    9  -22   12 o   19.038   6.6018   5.4569   4.0073   10.355   5.9563   1.4062   5.4165   24.684   8.0466   16.126   6.9826 8.558661 10.65384 
1 1 1    9  -22   13 o   10.680   4.9886  -2.4417   3.4402 -10.4410   4.8309   5.7879   4.9000   9.7125   4.8335   19.554   7.2366 -9.841376 8.702403 
1 1 1    9  -22   14 o   12.884   5.6538   0.1544   3.6536   0.0112   5.0951   0.3059   5.2418   14.649   6.5391   15.006   6.6700 -0.3579483 9.340706 
1 1 1    9  -22   15 o   26.495   6.2128   11.138   4.2243   16.151   6.3279   7.1089   5.6736   30.448   7.8927   20.816   7.7704 9.632412 11.07582 
1 1 1    9  -22   16 o   14.798   6.0899   2.1483   3.7904   1.1337   5.2428   3.2594   5.4865   15.442   6.7747   17.228   7.2274 -1.785660 9.906220 
1 1 1    9  -22   17 o   25.065   6.3479   10.153   4.1596   10.770   6.0516   9.5994   5.7270   24.393   8.1185   23.267   7.8981 1.126345 11.32649 
1 1 1    9  -21    0 o   19.387   7.4774   4.7562   5.3575   6.6307   6.9246   1.9608   8.4561   21.934   8.4894   19.723   8.6296 2.210480 12.10539 
1 1 1    9  -21    1 o   22.118   7.7396   7.2722   5.5135   9.3042   7.3439   4.6475   8.3467   24.499   8.8923   21.338   8.9309 3.160769 12.60291 
1 1 1    9  -21    2 o   45.283   5.5323   29.326   6.4063   27.247   8.3085   32.374   10.061   41.854   7.8908   44.741   8.9236 -2.886806 11.91196 
1 1 1    9  -21    3 f   24.118   7.7543   8.9486   5.5433   5.8822   7.0311   13.985   9.0111   21.569   8.4945   28.822   9.9052 -7.252840 13.04873 
1 1 1    9  -21    4 f   40.485   6.0854   23.848   6.2348   26.124   8.1654   20.666   9.6554   41.046   7.9042   34.629   10.072 6.417168 12.80300 
1 1 1    9  -21    5 o   27.364   7.6603   11.687   5.6908   9.0119   7.1484   16.315   9.4038   24.365   8.7839   30.814   10.114 -6.449474 13.39575 
1 1 1    9  -21    6 o   17.676   7.2134   2.8335   5.2629   1.6479   6.7341   4.6938   8.4357   18.221   7.8377   21.567   8.9984 -3.346748 11.93314 
1 1 1    9  -21    7 o   32.975   7.1920   16.627   6.0190   17.752   8.1890   15.305   8.8768   32.654   9.2061   29.992   9.8255 2.661592 13.46444 
1 1 1    9  -21    8 o   16.328   7.5922  -3.9921   7.8261   0.0000   0.0000  -3.9921   7.8261  ?   ?    16.328   7.5922 0.000000 7.592233 
1 1 1    9  -21    9 o   26.502   6.9901   10.802   4.9074   14.590   6.3857   5.3370   7.6696   30.259   7.9702   21.403   8.7183 8.855402 11.81241 
1 1 1    9  -21   10 o   27.959   6.8537   12.000   4.9657   11.422   6.2856   12.958   8.0993   26.614   8.2179   27.737   9.3926 -1.123165 12.48015 
1 1 1    9  -21   11 f   42.262   4.8247   25.221   5.2295   23.183   6.7245   28.340   8.3186   39.098   6.8348   42.476   7.7860 -3.378654 10.36030 
1 1 1    9  -21   12 o   49.520   4.4301   34.241   5.6686   30.365   7.2945   40.152   9.0067   45.121   6.3674   51.459   6.8740 -6.337391 9.369918 
1 1 1    9  -21   13 o   13.693   5.9711   0.1713   4.0184   5.3464   5.4105  -6.1948   6.0009   19.782   7.5428   12.996   6.2206 6.785707 9.776993 
1 1 1    9  -21   14 o   30.945   5.7061   14.216   4.4415   12.648   5.9385   16.207   6.6910   27.737   7.8465   31.252   8.1234 -3.514360 11.29410 
1 1 1    9  -21   15 o   16.187   6.3494   3.0450   3.9137   2.8655   5.5838   3.2183   5.4870   17.501   7.3131   17.706   7.3112 -0.2047272 10.34092 
1 1 1    9  -21   16 o   30.207   5.8382   13.844   4.4389   11.131   6.3066   16.508   6.2489   25.365   8.2804   31.517   7.6658 -6.151962 11.28399 
1 1 1    9  -21   17 o   15.154   6.1776   2.2909   3.8545   8.6258   5.6752  -3.1338   5.2516   22.636   7.8561   13.089   6.1297 9.547814 9.964465 
1 1 1    9  -21   18 o   22.431   6.5063   8.1027   4.0342   10.202   5.6753   5.9589   5.7357   24.249   7.8513   19.829   7.7119 4.419979 11.00527 
1 1 1    9  -21   19 o   17.154   6.3485   4.2191   3.7710   1.0490   5.1966   7.7454   5.4808   15.403   6.7515   21.498   7.6977 -6.094621 10.23904 
1 1 1    9  -20    0 o   24.276   7.9074   8.7295   5.7525   13.790   7.7773   2.6170   8.5476   29.567   9.1430   20.841   8.8935 8.725918 12.75500 
1 1 1    9  -20    1 o   12.016   5.7541  -6.3082   5.1481  -7.9349   6.2443  -2.8557   9.0969   13.025   6.2634   18.582   8.4726 -5.556533 10.53638 
1 1 1    9  -20    2 o   17.698   7.3046   2.2174   5.4737   0.5594   6.7532   5.3927   9.3456   17.929   7.7801   23.280   9.5693 -5.350893 12.33293 
1 1 1    9  -20    3 o   24.232   8.0752   8.5443   5.9865   7.4163   7.8739   10.090   9.2161   23.906   9.1031   26.594   9.9081 -2.687195 13.45502 
1 1 1    9  -20    4 o   30.786   11.569   14.851   12.618   0.0000   0.0000   14.851   12.618  ?   ?    30.786   11.569 0.000000 11.56922 
1 1 1    9  -20   10 o   48.809   13.207   44.629   17.244   0.0000   0.0000   44.629   17.244  ?   ?    48.809   13.207 0.000000 13.20749 
1 1 1    9  -20   11 o   39.235   7.3127   23.095   7.2171   18.312   8.3649   37.025   14.275   33.573   9.2465   45.374   11.900 -11.80143 15.06970 
1 1 1    9  -20   12 o   36.491   5.8814   19.229   5.4143   14.615   7.3140   24.822   8.0533   30.122   8.7674   40.086   7.9735 -9.964781 11.85085 
1 1 1    9  -20   13 o   14.522   6.2183   0.6233   4.2044   4.8603   5.6359  -4.6934   6.3134   19.836   7.6640   14.257   6.6907 5.579345 10.17363 
1 1 1    9  -20   14 o   35.129   5.6647   17.887   5.0201   21.804   6.7089   12.904   7.5673   37.908   7.0358   27.919   9.0682 9.989281 11.47760 
1 1 1    9  -20   15 o   10.064   4.8418  -4.8924   3.7428  -4.0383   4.8599  -6.1373   5.8677   12.384   5.8304   12.919   6.1748 -0.5344744 8.492450 
1 1 1    9  -20   16 o   9.8712   4.7786  -5.4354   3.7853  -6.6640   4.9692  -3.7367   5.8429   11.354   5.4914   13.898   6.4949 -2.543755 8.505221 
1 1 1    9  -20   17 o   15.948   6.4189   2.5656   4.1018   4.9805   5.6787  -0.0688   5.9311   19.504   7.6489   15.905   7.0807 3.599086 10.42320 
1 1 1    9  -20   18 o   16.888   6.8792   3.0094   4.7752   3.4860   5.7069   1.8968   8.7200   18.050   7.4551   19.223   8.5697 -1.172817 11.35862 
1 1 1    9  -20   19 o   14.585   6.7234  -1.9745   5.9420   6.7755   8.1675 -11.8132   8.6607   21.535   8.9084   14.018   6.8814 7.516367 11.25668 
1 1 1    9  -20   20 o   15.613   7.5277  -7.4795   9.1609   0.0000   0.0000  -7.4795   9.1609  ?   ?    15.613   7.5277 0.000000 7.527677 
1 1 1    9  -19    1 o   27.826   12.172   4.1680   16.815   0.0000   0.0000   4.1680   16.815  ?   ?    27.826   12.172 0.000000 12.17216 
1 1 1    9  -19    2 o   44.773   5.7801   27.846   6.6005   20.999   8.5926   37.703   10.309   37.306   8.9372   50.926   8.0166 -13.62059 12.00580 
1 1 1    9  -19    3 o   16.515   7.0627   0.5198   5.4116   1.2141   6.7618  -0.7174   9.0256   18.669   7.9371   19.962   8.8181 -1.292480 11.86410 
1 1 1    9  -19    4 o   53.043   5.1129   38.435   6.9948   47.443   9.4211   27.369   10.442   58.358   6.2806   42.340   9.6571 16.01718 11.51980 
1 1 1    9  -19    5 o   25.729   7.8232   9.5778   5.7236   10.344   7.4500   8.4741   8.9413   26.860   9.0086   25.815   9.7313 1.045052 13.26100 
1 1 1    9  -19    6 o   30.331   7.4169   13.450   5.8260   12.396   7.3612   15.216   9.5315   28.894   8.8885   31.606   10.169 -2.711876 13.50583 
1 1 1    9  -19    7 o   13.591   6.2896  -3.7207   5.2753  -5.8019   6.6803  -0.2724   8.5987   14.675   6.8854   19.730   8.6654 -5.055037 11.06785 
1 1 1    9  -19    8 f   35.581   6.6692   18.124   5.9693   20.594   7.9841   14.994   8.9888   37.119   8.4287   31.309   9.8538 5.810488 12.96684 
1 1 1    9  -19    9 o   25.054   9.3458   8.1960   8.2046   0.0000   0.0000   8.1960   8.2046  ?   ?    25.054   9.3458 0.000000 9.345799 
1 1 1    9  -19   10 o   26.074   7.5710   10.000   5.4600   7.0051   7.2827   13.844   8.2509   23.485   8.7963   30.082   9.4363 -6.596781 12.90034 
1 1 1    9  -19   11 o   23.017   7.5849   7.5186   5.2871   10.660   7.1712   3.7781   7.8256   26.814   8.8335   21.280   8.7529 5.534693 12.43561 
1 1 1    9  -19   12 o   20.116   7.1568   5.3102   4.7303  -1.5602   6.2204   14.731   7.2839   16.035   7.1868   30.924   8.6698 -14.88833 11.26128 
1 1 1    9  -19   13 f   32.716   6.2174   15.454   5.1179   21.046   7.0387   9.1807   7.4549   37.624   7.4273   25.192   8.9822 12.43213 11.65522 
1 1 1    9  -19   14 o   11.498   5.4341  -4.2726   4.2967   2.0856   5.8942 -11.4824   6.2766   17.919   7.5027   11.843   5.8225 6.075626 9.496983 
1 1 1    9  -19   15 o   30.846   6.2190   13.954   4.8368   24.812   6.8408   3.0995   6.8396   41.135   6.5904   19.479   8.1128 21.65601 10.45231 
1 1 1    9  -19   16 o   14.169   6.0543   0.6034   3.9702  -0.8230   5.3383   2.3688   5.9390   15.029   6.7021   17.977   7.5296 -2.948875 10.08036 
1 1 1    9  -19   17 o   17.983   6.6204   4.2229   4.0913   5.6990   5.3155   2.0775   6.4085   20.348   7.5359   18.093   7.7103 2.255131 10.78142 
1 1 1    9  -19   18 o   22.052   6.7211   7.4034   4.2209   4.0600   5.5660   11.928   6.4750   18.823   7.5117   27.001   8.3413 -8.177830 11.22508 
1 1 1    9  -19   19 o   18.439   6.5920   4.7952   4.0178   8.3317   5.7225   1.3570   5.6424   22.933   7.8927   16.575   7.1519 6.358347 10.65105 
1 1 1    9  -19   20 o   33.209   7.9999   18.371   6.8557   0.0000   0.0000   18.371   6.8557  ?   ?    33.209   7.9999 0.000000 7.999915 
1 1 1    9  -19   21 o   35.587   5.1106   18.528   4.6134   20.526   6.6105   16.632   6.4414   35.568   7.3593   31.435   7.8655 4.132788 10.77156 
1 1 1    9  -19   22 o   24.476   6.2836   9.4324   4.0370   8.8781   5.9014   9.9200   5.5346   22.940   8.0083   24.205   7.7446 -1.264454 11.14054 
1 1 1    9  -18    0 o   27.376   8.2545   10.685   6.3916   18.752   8.5251   0.3296   9.6588   35.677   9.1162   21.482   9.3132 14.19464 13.03225 
1 1 1    9  -18    1 o   32.441   7.8009   15.136   6.5278   9.7493   8.3852   23.424   10.400   27.107   9.5409   39.619   10.039 -12.51228 13.84991 
1 1 1    9  -18    2 o   20.726   8.0348   4.2163   6.2105   3.1819   8.2419   5.5753   9.4469   21.884   8.9899   24.558   9.7906 -2.674002 13.29191 
1 1 1    9  -18    3 o   34.606   7.3948   17.033   6.4802   24.211   9.0307   9.4131   9.3042   40.888   8.7231   27.329   9.9953 13.55934 13.26648 
1 1 1    9  -18    4 o  113.002   5.7932  172.655   17.039   0.0000   0.0000  172.655   17.039  ?   ?   113.002   5.7932 0.000000 5.793160 
1 1 1    9  -18    5 o   50.816   5.4969   35.097   7.1786   41.120   9.8720   28.339   10.457   54.368   7.1243   44.000   9.3868 10.36764 11.78422 
1 1 1    9  -18    6 o   58.123   4.8785   45.479   7.3366   49.781   10.145   40.764   10.622   60.122   6.5683   53.778   7.7904 6.344372 10.18979 
1 1 1    9  -18    7 o   27.991   7.8030   11.233   5.9177   11.012   7.7885   11.534   9.1020   28.018   9.2047   28.900   9.9537 -0.8812675 13.55736 
1 1 1    9  -18    8 o   62.028   4.7279   51.775   7.6010   51.018   10.314   52.675   11.245   60.729   6.6100   61.437   7.1421 -0.7074280 9.731459 
1 1 1    9  -18    9 o   27.855   8.9787   11.091   7.4285   11.091   7.4285   0.0000   0.0000   27.855   8.9787  ?   ?  0.000000 8.978682 
1 1 1    9  -18   10 o   52.536   4.8737   37.426   6.6106   33.589   9.0381   41.840   9.6938   48.630   7.3456   54.576   6.9599 -5.945145 10.11920 
1 1 1    9  -18   11 o   18.470   7.2052   3.3052   5.0184   8.9489   6.9046  -3.0148   7.3066   25.401   8.6719   16.882   7.6573 8.518925 11.56870 
1 1 1    9  -18   12 o   18.729   7.0735   3.8905   4.7298   5.1610   6.6054   2.5537   6.7757   21.581   8.3086   19.632   8.1171 1.948236 11.61546 
1 1 1    9  -18   13 o   46.036   4.9819   29.043   5.8939   30.443   8.0430   27.419   8.6617   46.211   6.8740   43.213   7.9689 2.998089 10.52403 
1 1 1    9  -18   14 o   52.348   4.5096   37.264   6.1049   42.159   8.8072   32.737   8.4698   54.731   6.2753   47.740   7.0016 6.990147 9.402183 
1 1 1    9  -18   15 o   23.338   6.9670   7.9285   4.5700   6.9321   6.4478   8.9343   6.4783   22.806   8.3238   24.821   8.4003 -2.014851 11.82584 
1 1 1    9  -18   16 o   20.373   7.1104   5.6690   4.6520   5.2182   6.4652   6.1530   6.6990   21.066   8.1891   22.037   8.3953 -0.9712410 11.72786 
1 1 1    9  -18   17 f   23.353   6.9818   8.1236   4.5869   3.2996   5.8849   15.591   7.3217   18.832   7.6501   31.337   8.6589 -12.50488 11.55422 
1 1 1    9  -18   18 o   10.246   4.8817  -4.1420   3.6080  -6.2713   4.6654  -0.9738   5.6910   11.138   5.3705   15.419   6.8949 -4.280871 8.739636 
1 1 1    9  -18   19 o   41.073   4.8364   23.728   5.0882   25.030   6.6568   21.898   7.8913   41.155   6.4017   36.950   8.3716 4.204639 10.53881 
1 1 1    9  -18   20 o   48.978   6.3564   35.592   7.9386   0.0000   0.0000   35.592   7.9386  ?   ?    48.978   6.3564 0.000000 6.356434 
1 1 1    9  -18   21 o   13.275   5.7116   0.4952   3.5778  -1.5862   4.9408   2.7897   5.1877   13.738   6.2563   17.194   7.1051 -3.455893 9.467010 
1 1 1    9  -18   22 o   26.620   6.2410   10.965   4.2633   11.814   5.8234   9.9860   6.2584   26.537   7.8516   24.311   8.2563 2.226311 11.39361 
1 1 1    9  -18   23 o   10.746   5.0245  -2.5774   3.5043  -3.8882   4.7596  -1.0257   5.1784   12.094   5.7167   14.240   6.4539 -2.146829 8.621715 
1 1 1    9  -17    0 o   94.097   4.0669  117.106   9.9939  131.849   14.182  102.562   14.086   99.183   5.4966   87.114   6.2327 12.06889 8.310215 
1 1 1    9  -17    1 o   59.071   4.9338   46.705   7.5415   38.087   9.9032   58.602   11.636   52.470   7.4352   65.498   6.9066 -13.02794 10.14801 
1 1 1    9  -17    2 o  137.199   3.8165  248.441   13.674  261.379   19.189  235.094   19.491  140.063   5.2461  132.634   5.6272 7.428375 7.693271 
1 1 1    9  -17    3 o   39.133   6.4807   21.103   6.3912   22.920   8.5406   18.790   9.6351   40.201   8.4056   36.051   9.9216 4.149773 13.00349 
1 1 1    9  -17    4 o   87.514   4.0654  101.212   9.2913   93.700   12.599  110.168   13.756   83.498   5.8144   90.554   5.8483 -7.056335 8.246779 
1 1 1    9  -17    5 f   67.951   4.4539   61.422   7.8601   56.355   10.459   67.995   11.914   64.484   6.2912   70.792   6.5173 -6.308540 9.058404 
1 1 1    9  -17    6 o  126.822   3.7390  212.216   12.384  212.158   17.319  212.277   17.714  126.169   5.2562  126.144   5.3772 0.2437592E-01 7.519443 
1 1 1    9  -17    7 o   74.240   4.3718   73.262   8.4385   77.979   11.619   67.997   12.276   76.062   5.8953   70.659   6.7342 5.402832 8.950050 
1 1 1    9  -17    8 o   21.919   7.6326   6.0064   5.3590   1.9074   7.1971   11.107   8.0283   20.073   8.3379   28.489   9.3446 -8.416016 12.52367 
1 1 1    9  -17    9 o   78.303   4.0133   81.353   8.1792   76.404   11.425   86.555   11.714   75.203   5.8640   80.170   5.6309 -4.967293 8.129735 
1 1 1    9  -17   10 o   46.521   7.1770   30.166   8.4390   0.0000   0.0000   30.166   8.4390  ?   ?    46.521   7.1770 0.000000 7.177021 
1 1 1    9  -17   11 o   34.616   6.2424   16.697   5.4356   20.765   8.2129   13.526   7.2509   37.866   8.5122   30.585   8.6767 7.280523 12.15499 
1 1 1    9  -17   12 o   37.521   5.7426   19.447   5.4480   18.822   7.5373   20.131   7.8837   35.997   8.2008   37.205   8.3222 -1.208252 11.68390 
1 1 1    9  -17   13 o   81.249   3.8724   87.805   8.2167   92.088   11.897   83.898   11.362   82.241   5.5720   78.479   5.5803 3.762108 7.885849 
1 1 1    9  -17   14 o   72.943   3.9530   71.141   7.5021   66.851   10.481   75.649   10.743   69.767   5.8051   74.383   5.5710 -4.615852 8.045816 
1 1 1    9  -17   15 o   49.548   4.7988   33.428   6.1317   44.180   9.2157   24.888   8.2135   56.190   6.3941   41.248   7.9127 14.94241 10.17328 
1 1 1    9  -17   16 o   13.725   6.1094  -1.1674   4.4132  -3.5922   6.1804   1.3551   6.3038   14.961   6.8821   18.141   7.6859 -3.179891 10.31675 
1 1 1    9  -17   17 o   21.756   7.0501   6.7065   4.5755   13.235   6.4464   0.0785   6.4953   29.562   8.1070   17.393   7.5878 12.16895 11.10394 
1 1 1    9  -17   18 o   43.793   4.7446   26.488   5.3394   23.618   7.2731   29.844   7.8636   39.943   7.2389   45.250   6.8703 -5.306705 9.980142 
1 1 1    9  -17   19 o   46.379   6.6960   31.475   7.8753   0.0000   0.0000   31.475   7.8753  ?   ?    46.379   6.6960 0.000000 6.696012 
1 1 1    9  -17   20 o  105.701   5.1379  156.040   14.183   0.0000   0.0000  156.040   14.183  ?   ?   105.701   5.1379 0.000000 5.137898 
1 1 1    9  -17   21 o   33.064   5.3627   15.752   4.4719   19.833   6.3089   11.631   6.3397   36.132   6.9381   26.857   8.2466 9.275179 10.77699 
1 1 1    9  -17   22 o   16.263   6.3916   2.9379   3.9731   2.8680   5.3733   3.0222   5.9013   17.514   7.2338   18.101   7.5370 -0.5865021 10.44673 
1 1 1    9  -17   23 o   22.861   6.5486   8.1670   4.1099   13.582   5.7143   2.3640   5.9154   28.866   7.5090   17.429   7.4170 11.43720 10.55448 
1 1 1    9  -17   24 o   19.446   6.5685   5.7310   3.9609   5.3344   5.4785   6.1654   5.7333   19.518   7.5520   20.416   7.7693 -0.8981209 10.83489 
1 1 1    9  -16    0 o   95.698   3.9008  120.712   9.7487  105.957   12.841  140.786   14.978   89.072   5.5479  102.695   5.6060 -13.62330 7.887053 
1 1 1    9  -16    1 o  156.190   5.3714  324.088   21.909   0.0000   0.0000  324.088   21.909  ?   ?   156.190   5.3714 0.000000 5.371354 
1 1 1    9  -16    2 o   60.611   4.6991   48.877   7.3799   50.367   10.002   47.096   10.933   61.073   6.3649   58.736   7.2839 2.336170 9.673045 
1 1 1    9  -16    3 o  100.302   3.8045  132.481   9.9655  137.821   14.167  127.250   14.021  101.752   5.3501   97.702   5.5177 4.050446 7.685645 
1 1 1    9  -16    4 o  111.644   3.7035  164.066   10.798  166.250   15.009  161.724   15.547  111.974   5.1327  110.351   5.3948 1.622475 7.446325 
1 1 1    9  -16    5 o   51.919   4.9560   36.019   6.6382   31.455   8.7546   42.194   10.182   47.862   7.2294   55.586   7.1822 -7.723816 10.19059 
1 1 1    9  -16    6 o   46.596   5.4639   29.226   6.5226   36.758   9.1719   21.518   9.2777   51.899   6.9410   38.879   9.2684 13.02031 11.57934 
1 1 1    9  -16    7 f   56.973   4.6541   43.213   6.8642   55.532   10.021   32.325   9.4211   64.243   6.0443   48.357   7.7199 15.88651 9.804591 
1 1 1    9  -16    8 o   47.674   4.9661   30.439   6.0921   31.382   8.7736   29.562   8.4657   47.764   7.2625   46.340   7.2314 1.423141 10.24879 
1 1 1    9  -16    9 f  171.590   3.7144  387.913   16.645  392.408   24.057  383.785   23.054  171.754   5.3634  169.954   5.1941 1.800491 7.466254 
1 1 1    9  -16   10 o   41.922   6.4578   24.106   6.8430   25.914   8.4697   20.707   11.613   43.057   7.8203   37.761   11.063 5.295933 13.54836 
1 1 1    9  -16   11 o   63.145   4.3520   53.031   7.1329   57.372   10.634   49.480   9.6172   65.047   6.3406   60.424   6.1817 4.622753 8.855318 
1 1 1    9  -16   12 o   25.248   7.2119   8.9043   4.9917   12.803   7.2524   5.3946   6.8808   30.021   8.7281   22.513   8.5247 7.508102 12.20042 
1 1 1    9  -16   13 o   29.289   6.7247   12.098   5.0351   5.1201   6.4412   23.060   8.0735   21.810   8.2504   40.264   7.9601 -18.45435 11.46438 
1 1 1    9  -16   14 o   49.573   4.6238   33.078   5.9169   35.461   8.5216   30.860   8.2219   50.590   6.6079   47.023   6.9006 3.566883 9.554171 
1 1 1    9  -16   15 o   28.597   6.8689   11.699   5.0654   2.9317   7.1011   20.781   7.2278   20.428   8.3626   38.058   7.5388 -17.63036 11.25909 
1 1 1    9  -16   16 o   19.763   6.9905   4.9217   4.5068   1.4453   6.2865   8.5978   6.4644   18.356   7.7203   24.908   8.3915 -6.552006 11.40264 
1 1 1    9  -16   17 o   25.617   6.7522   9.4722   4.5810   6.7643   6.2182   12.686   6.7746   22.804   8.1957   29.222   8.4185 -6.417511 11.74904 
1 1 1    9  -16   18 o   81.611   3.6587   88.923   7.7978   80.957   10.766   97.714   11.310   76.717   5.4083   84.510   5.1490 -7.793533 7.467383 
1 1 1    9  -16   19 o   27.390   6.1711   10.885   4.3083   10.624   5.8064   11.204   6.4264   26.579   7.8333   27.176   8.2956 -0.5965328 11.40956 
1 1 1    9  -16   20 o   25.327   6.4270   9.4710   4.2580   3.7248   5.5476   17.710   6.6428   18.953   7.5195   34.150   7.6395 -15.19683 10.71939 
1 1 1    9  -16   21 f   19.970   6.5524   5.7207   3.9473   4.8308   5.2483   6.8796   5.9893   19.617   7.4410   22.078   8.0279 -2.461226 10.94599 
1 1 1    9  -16   22 o   46.854   4.1524   30.234   5.0283   29.389   6.7690   31.274   7.5111   45.053   5.8945   46.094   6.4135 -1.041359 8.710825 
1 1 1    9  -16   23 o   13.084   5.7246  -0.0591   3.7209  -1.2862   5.0463   1.4030   5.5083   14.157   6.3977   16.550   7.1029 -2.393151 9.559366 
1 1 1    9  -16   24 o   15.101   6.1433   2.0895   3.8022   2.1614   5.1564   2.0038   5.6289   16.613   6.9900   16.950   7.2247 -0.3365650 10.05271 
1 1 1    9  -16   25 o   19.570   6.5866   5.7911   3.9827   2.0940   5.5177   9.8121   5.7545   16.834   7.1636   24.322   7.9082 -7.488018 10.67035 
1 1 1    9  -15    0 o   24.462   7.6933   7.9855   5.4804   6.4185   7.1982   10.147   8.4531   23.956   8.7871   28.141   9.5953 -4.184467 13.01084 
1 1 1    9  -15    1 o  130.219   3.6023  222.808   12.250  231.995   17.257  213.474   17.394  132.498   4.9872  127.019   5.2435 5.478500 7.236495 
1 1 1    9  -15    2 o   28.826   7.3154   11.549   5.5163   17.276   7.3958   4.3672   8.2817   35.140   8.2075   23.256   9.1998 11.88456 12.32883 
1 1 1    9  -15    3 o   64.346   4.3237   54.781   7.2235   54.866   9.8646   54.683   10.607   64.020   5.9690   63.781   6.4570 0.2399521 8.793269 
1 1 1    9  -15    4 o   15.943   6.7775   0.1790   4.9297   3.7885   6.7725  -3.8885   7.1895   21.288   8.3517   16.738   7.5932 4.549971 11.28747 
1 1 1    9  -15    5 f   69.215   4.0234   63.246   7.2411   49.410   9.6990   80.670   10.884   60.659   6.2101   77.885   5.3842 -17.22557 8.219224 
1 1 1    9  -15    6 o  103.285   3.5751  140.161   9.6433  147.256   13.795  133.381   13.486  105.555   5.0044  100.292   5.1663 5.262688 7.192721 
1 1 1    9  -15    7 o   88.447   3.7145  102.850   8.5800   98.864   11.872  107.209   12.414   86.258   5.2957   89.832   5.3154 -3.573586 7.503192 
1 1 1    9  -15    8 o   42.803   5.1535   24.583   5.6449   30.224   8.3321   19.798   7.6745   47.050   6.9938   37.645   8.0501 9.404800 10.66386 
1 1 1    9  -15    9 o  109.552   3.5849  157.800   10.256  181.928   15.461  138.839   13.706  117.233   5.0500  102.263   5.1487 14.97046 7.211911 
1 1 1    9  -15   10 o   73.673   3.9370   71.688   7.5474   59.660   10.469   84.703   10.890   66.647   6.0821   79.760   5.2578 -13.11296 8.039696 
1 1 1    9  -15   11 o  118.379   5.0547  185.726   15.627   0.0000   0.0000  185.726   15.627  ?   ?   118.379   5.0547 0.000000 5.054746 
1 1 1    9  -15   12 o   84.811   3.7387   94.761   8.2808   82.892   11.406  107.987   12.041   78.709   5.5855   90.043   5.1418 -11.33421 7.591870 
1 1 1    9  -15   13 o   14.377   6.2809  -0.7614   4.4645   3.7872   6.3632  -5.1713   6.2653   20.703   8.1030   14.650   6.8055 6.053292 10.58178 
1 1 1    9  -15   14 f  125.976   3.5508  209.273   11.682  214.956   17.017  204.208   16.066  126.999   5.1307  123.863   4.9667 3.136749 7.140829 
1 1 1    9  -15   15 o   44.109   4.8581   26.246   5.5034   23.327   7.9442   28.939   7.6310   40.569   7.7813   45.770   6.5729 -5.200432 10.18588 
1 1 1    9  -15   16 o   26.229   6.8069   9.7766   4.7030   3.4450   6.2783   17.872   7.0991   20.071   7.9879   35.202   7.9145 -15.13083 11.24480 
1 1 1    9  -15   17 o   38.748   5.1046   20.542   5.0397   17.160   6.8016   24.659   7.5047   34.404   7.7556   41.688   7.1507 -7.284367 10.54901 
1 1 1    9  -15   18 o   49.656   4.4326   33.310   5.6877   41.293   8.2837   26.189   7.8232   54.667   5.8957   42.784   7.2613 11.88265 9.353373 
1 1 1    9  -15   19 o   86.289   3.5965   99.214   8.1046  100.469   11.562   98.002   11.364   85.774   5.1858   84.730   5.1603 1.044792 7.315863 
1 1 1    9  -15   20 f   16.529   6.4850   2.6291   4.0835   3.2083   5.9100   2.1000   5.6487   19.035   7.6894   17.848   7.3980 1.186085 10.67041 
1 1 1    9  -15   21 o   25.541   6.5459   9.6305   4.3863   10.646   6.2028   8.6146   6.2036   26.424   8.1643   24.204   8.2201 2.219753 11.58559 
1 1 1    9  -15   22 o   32.412   5.4848   15.032   4.4770   13.915   6.3507   16.136   6.3123   29.851   7.9889   32.419   7.5896 -2.568214 11.01928 
1 1 1    9  -15   23 o   18.289   6.4398   4.5654   3.8205   4.8614   5.2538   4.2332   5.5658   19.536   7.4366   19.159   7.5537 0.3778133 10.60002 
1 1 1    9  -15   24 o   45.917   4.1993   29.260   4.9798   26.686   6.5662   32.746   7.6403   42.511   6.0883   46.867   6.4105 -4.355740 8.840952 
1 1 1    9  -15   25 f   38.681   4.6908   21.267   4.6415   21.562   6.3879   20.937   6.7557   37.395   6.7912   36.349   7.3689 1.045826 10.02107 
1 1 1    9  -14    0 o  131.730   3.5085  227.787   12.070  233.156   16.838  222.111   17.311  132.955   4.8493  129.696   5.1109 3.259323 7.045336 
1 1 1    9  -14    1 o   88.889   3.6573  103.756   8.4899  113.205   12.134   94.695   11.883   92.482   5.0432   84.470   5.4151 8.011841 7.399856 
1 1 1    9  -14    2 o   89.074   3.6187  104.169   8.4178  103.132   11.748  105.263   12.068   88.246   5.1196   89.135   5.2069 -0.8884735 7.302204 
1 1 1    9  -14    3 o  119.931   3.4533  188.742   10.816  194.736   15.538  183.107   15.065  121.518   4.8961  117.834   4.8957 3.684204 6.923821 
1 1 1    9  -14    4 o   86.329   3.5837   97.832   8.0796   89.727   11.091  106.998   11.794   82.280   5.1881   89.913   5.0431 -7.632935 7.235304 
1 1 1    9  -14    5 o  123.763   4.9677  202.059   16.056   0.0000   0.0000  202.059   16.056  ?   ?   123.763   4.9677 0.000000 4.967687 
1 1 1    9  -14    6 o   81.278   3.6580   86.742   7.7644   87.271   11.014   86.219   10.948   81.129   5.2261   80.637   5.2269 0.4921570 7.391398 
1 1 1    9  -14    7 o   41.825   5.2433   23.455   5.6013   25.411   8.0732   21.640   7.7778   43.037   7.4529   39.557   7.8062 3.480347 10.79271 
1 1 1    9  -14    8 o   93.338   3.5833  114.386   8.7343  127.927   12.900  102.922   11.869   98.320   5.0409   88.128   5.1799 10.19221 7.227867 
1 1 1    9  -14    9 o   21.018   7.0037   5.6007   4.5033   6.6190   6.1140   4.3932   6.6579   23.357   8.1514   21.707   8.3457 1.649683 11.66601 
1 1 1    9  -14   10 f   98.167   3.5495  126.576   9.0996  128.033   12.859  125.115   12.879   98.317   5.0249   97.169   5.0930 1.148445 7.154569 
1 1 1    9  -14   11 o   84.426   5.3677   94.771   11.773   94.771   11.773   0.0000   0.0000   84.426   5.3677  ?   ?  0.000000 5.367736 
1 1 1    9  -14   12 o   21.872   7.4104   6.0246   5.0416   4.8246   7.1180   7.2326   7.1417   22.459   8.6305   24.631   8.7905 -2.172249 12.31904 
1 1 1    9  -14   13 o   53.274   4.5522   37.756   6.2726   45.411   9.2104   31.134   8.5661   58.046   6.1705   47.684   7.0951 10.36268 9.402969 
1 1 1    9  -14   14 o   48.197   4.5019   30.975   5.6008   30.426   8.0209   31.498   7.8242   47.182   6.6976   48.115   6.3845 -0.9328232 9.253119 
1 1 1    9  -14   15 o   58.377   4.1936   45.274   6.3506   45.909   9.0747   44.664   8.8903   58.257   6.0531   57.468   6.0128 0.7895050 8.531905 
1 1 1    9  -14   16 o   38.888   5.2400   20.533   5.1861   18.650   7.1389   22.637   7.5467   36.269   7.7709   40.150   7.4724 -3.880535 10.78070 
1 1 1    9  -14   17 o   22.878   6.5878   7.3105   4.1494   5.3659   5.7722   9.3899   5.9690   21.424   7.8672   25.892   8.0105 -4.467552 11.22763 
1 1 1    9  -14   18 o   20.459   6.7872   5.5628   4.2308   2.5349   5.9252   8.7125   6.0432   18.884   7.6743   25.028   8.1015 -6.143553 11.15929 
1 1 1    9  -14   19 o   47.845   4.4919   30.937   5.5469   40.482   8.1769   22.800   7.5497   54.181   5.8730   39.781   7.5432 14.40027 9.559857 
1 1 1    9  -14   20 o   17.571   6.5262   3.5299   3.9922   5.1613   6.0899   2.3005   5.2866   21.133   8.0156   17.764   7.2373 3.369764 10.79946 
1 1 1    9  -14   21 o   60.275   3.9613   48.991   6.2008   42.665   8.5445   56.029   9.0127   55.093   6.0376   63.585   5.4811 -8.492126 8.154503 
1 1 1    9  -14   22 o   16.920   6.4115   3.2349   3.8942   1.6488   5.2184   5.2283   5.8501   16.875   7.0621   20.649   7.8504 -3.774147 10.55942 
1 1 1    9  -14   23 o   50.030   4.2603   34.322   5.5133   39.649   7.8656   29.177   7.7301   52.766   5.8039   44.462   6.8795 8.304581 9.000725 
1 1 1    9  -14   24 o   54.198   3.9120   40.138   5.4998   35.335   7.3422   46.279   8.3018   49.565   5.7809   56.885   5.6636 -7.320446 8.092919 
1 1 1    9  -14   25 o   27.018   6.0689   10.969   4.1775   4.8205   5.4236   19.939   6.5504   19.371   7.5088   35.794   7.2558 -16.42353 10.44170 
1 1 1    9  -14   26 o   49.005   6.2302   35.874   7.7931   0.0000   0.0000   35.874   7.7931  ?   ?    49.005   6.2302 0.000000 6.230215 
1 1 1    9  -13    0 o  134.207   3.4103  236.239   11.953  249.340   17.260  224.165   16.569  137.578   4.8039  130.434   4.8642 7.144577 6.836485 
1 1 1    9  -13    1 o   52.584   4.3128   36.597   5.8703   48.055   8.5670   26.455   8.0600   60.076   5.5224   44.029   7.2631 16.04654 9.124073 
1 1 1    9  -13    2 o   56.491   4.0335   42.132   5.9114   49.105   8.5921   35.865   8.1457   60.747   5.4749   51.695   6.1547 9.051441 8.237373 
1 1 1    9  -13    3 o   35.450   5.3435   16.941   4.7933   16.141   6.8756   17.698   6.6857   34.109   7.8777   35.824   7.3915 -1.714672 10.80239 
1 1 1    9  -13    4 f  107.163   3.4454  150.616   9.6423  146.436   13.540  154.917   13.735  105.425   4.9179  108.448   4.8495 -3.023483 6.906813 
1 1 1    9  -13    5 o  132.996   3.4165  231.971   11.866  237.314   16.980  226.872   16.590  134.225   4.8440  131.239   4.8404 2.985275 6.847953 
1 1 1    9  -13    6 o  104.242   3.4259  142.514   9.3265  143.726   13.305  141.344   13.077  104.450   4.8778  103.589   4.8339 0.8607712 6.867300 
1 1 1    9  -13    7 o   99.188   3.4745  129.053   9.0000  139.097   13.262  120.480   12.253  102.735   4.9432   95.492   4.9303 7.243095 6.981637 
1 1 1    9  -13    8 o   40.937   4.8903   22.388   5.1246   19.537   7.1637   25.376   7.3339   37.635   7.5513   43.228   6.7143 -5.593609 10.10465 
1 1 1    9  -13    9 o  119.912   3.4107  188.613   10.681  198.528   15.566  179.792   14.683  122.737   4.8563  116.812   4.8132 5.925621 6.837405 
1 1 1    9  -13   10 o   72.275   3.7151   68.767   6.9885   75.565   10.044   62.387   9.7298   75.506   5.1241   68.496   5.4853 7.009666 7.506316 
1 1 1    9  -13   11 o   97.759   3.5179  125.439   8.9812  128.862   12.938  122.256   12.477   98.691   5.0367   96.134   4.9870 2.556839 7.087873 
1 1 1    9  -13   12 o   39.657   7.4460   21.687   7.4284   0.0000   0.0000   21.687   7.4284  ?   ?    39.657   7.4460 0.000000 7.446032 
1 1 1    9  -13   13 o  134.897   3.4952  239.035   12.313  245.404   17.704  233.066   17.137  136.267   4.9749  132.808   4.9410 3.459091 7.011635 
1 1 1    9  -13   14 o   96.981   3.5364  123.615   8.9566  124.828   12.694  122.412   12.639   97.010   5.0279   96.056   5.0563 0.9544601 7.130629 
1 1 1    9  -13   15 o  148.421   3.5728  289.789   13.848  293.927   19.883  285.891   19.299  148.900   5.1132  146.885   5.0310 2.014496 7.173263 
1 1 1    9  -13   16 o   57.371   4.2539   43.722   6.3280   36.582   8.6856   51.799   9.2383   51.821   6.5652   62.057   5.7664 -10.23544 8.738013 
1 1 1    9  -13   17 o   43.834   4.7500   25.816   5.3506   19.810   7.5217   31.968   7.6128   37.394   7.9471   48.410   6.1614 -11.01527 10.05583 
1 1 1    9  -13   18 o   25.311   6.6343   9.0352   4.4386   4.7172   6.2721   13.367   6.2821   21.258   8.1174   30.533   7.8385 -9.274511 11.28426 
1 1 1    9  -13   19 o   76.493   3.6547   77.555   7.3007   75.121   10.327   79.988   10.323   74.484   5.3446   76.958   5.1661 -2.474648 7.433250 
1 1 1    9  -13   20 o   40.223   4.7005   22.000   4.8444   17.560   6.7203   26.802   6.9897   34.800   7.6069   43.817   6.2885 -9.017212 9.869670 
1 1 1    9  -13   21 o   18.065   6.4887   4.0043   3.8972   2.0145   5.2769   6.3920   5.7806   17.509   7.1931   22.142   7.9079 -4.632627 10.69000 
1 1 1    9  -13   22 o   28.081   6.0261   11.339   4.2869   10.554   6.0943   12.107   6.0314   26.576   8.0708   28.385   7.8650 -1.809589 11.26925 
1 1 1    9  -13   23 o   27.638   5.9637   11.072   4.1781   14.779   5.9267   7.4099   5.8909   31.345   7.3651   22.849   7.9998 8.495998 10.87389 
1 1 1    9  -13   24 o   58.586   3.8265   46.575   5.8224   45.923   7.8948   47.353   8.6214   57.165   5.3505   57.706   5.7993 -0.5407829 7.890535 
1 1 1    9  -13   25 o   28.888   5.5340   12.142   4.0229   12.724   5.4117   11.422   6.0145   28.652   7.2319   26.784   7.9918 1.867270 10.77824 
1 1 1    9  -13   26 o   48.202   4.0646   32.151   5.0689   25.047   6.5713   42.589   7.9649   40.901   6.3586   54.102   5.7243 -13.20066 8.555693 
1 1 1    9  -13   27 o   39.132   4.8415   21.850   4.8421   14.252   6.5157   31.222   7.2363   29.217   8.2029   45.688   6.2270 -16.47112 10.29872 
1 1 1    9  -12    0 o  135.851   3.3383  241.889   11.844  257.668   17.435  228.368   16.139  139.940   4.7707  131.760   4.6903 8.179749 6.690166 
1 1 1    9  -12    1 o  150.258   3.4039  295.936   13.357  288.660   18.784  303.379   18.997  148.106   4.8563  151.851   4.7904 -3.744904 6.821426 
1 1 1    9  -12    2 o   41.725   4.8017   23.200   5.1368   20.731   7.2176   25.733   7.3124   38.887   7.3770   43.607   6.6300 -4.719654 9.918519 
1 1 1    9  -12    3 o   52.196   4.2785   36.023   5.7808   25.684   7.9115   47.867   8.4674   43.429   7.2299   60.013   5.4625 -16.58363 9.061470 
1 1 1    9  -12    4 o  140.955   3.3633  260.401   12.381  263.708   17.685  257.222   17.338  141.578   4.7831  139.834   4.7479 1.744156 6.739426 
1 1 1    9  -12    5 o   81.651   4.9576   88.083   10.521   0.0000   0.0000   88.083   10.521  ?   ?    81.651   4.9576 0.000000 4.957579 
1 1 1    9  -12    6 o   31.228   5.9718   13.306   4.6927   18.384   6.6452   8.2542   6.6278   36.591   7.2105   25.478   8.4970 11.11330 11.14404 
1 1 1    9  -12    7 f  124.120   3.3485  201.937   10.854  196.785   15.150  207.369   15.557  122.292   4.7439  125.537   4.7453 -3.245461 6.709913 
1 1 1    9  -12    8 o   50.994   4.3256   34.418   5.7062   25.638   7.9431   43.781   8.2026   43.354   7.2732   57.337   5.5474 -13.98245 9.147291 
1 1 1    9  -12    9 o   42.280   4.6352   23.796   5.0341   16.973   7.1219   30.608   7.1166   34.987   7.9723   47.787   5.8230 -12.79956 9.872391 
1 1 1    9  -12   10 o   95.604   3.3998  119.852   8.4884  138.525   12.793  105.163   11.346  102.573   4.7757   89.224   4.8879 13.34854 6.833610 
1 1 1    9  -12   11 o   78.367   3.6228   80.589   7.4143   82.295   10.639   78.978   10.339   78.822   5.1975   77.218   5.1564 1.603241 7.321390 
1 1 1    9  -12   12 o  102.253   4.9483  137.834   13.214  137.834   13.214   0.0000   0.0000  102.253   4.9483  ?   ?  0.000000 4.948314 
1 1 1    9  -12   13 o  127.124   3.4911  212.099   11.590  213.934   16.570  210.341   16.217  127.338   4.9828  126.281   4.9175 1.057022 7.000724 
1 1 1    9  -12   14 o   66.811   3.8519   58.873   6.6922   63.204   9.8020   55.091   9.1590   68.888   5.4943   64.282   5.5091 4.605614 7.780569 
1 1 1    9  -12   15 f  112.397   3.4985  165.967   10.269  182.914   15.184  151.681   13.941  117.640   4.9423  107.115   4.9836 10.52434 7.018700 
1 1 1    9  -12   16 o   75.878   3.7122   75.760   7.3560   84.211   10.677   68.125   10.149   79.554   5.1672   71.432   5.4823 8.121712 7.533600 
1 1 1    9  -12   17 o   66.234   3.8784   58.027   6.6792   52.927   9.5521   62.906   9.3430   62.712   5.9019   68.615   5.2540 -5.902962 7.901730 
1 1 1    9  -12   18 o   91.309   3.5461  109.926   8.4558  130.087   12.954   94.956   11.162   98.725   5.0411   84.289   5.0948 14.43580 7.167221 
1 1 1    9  -12   19 o   35.818   5.2197   17.520   4.7389   24.029   6.9351   11.819   6.4906   41.584   6.6070   28.751   8.2276 12.83250 10.55207 
1 1 1    9  -12   20 o   66.421   3.7652   58.714   6.5042   46.287   8.7438   74.108   9.7321   58.166   5.8349   74.108   5.0588 -15.94167 7.722556 
1 1 1    9  -12   21 o   62.469   3.7438   52.073   6.0795   53.266   8.6478   50.908   8.5484   62.496   5.3502   61.055   5.4175 1.440392 7.614093 
1 1 1    9  -12   22 o   37.480   4.9483   19.336   4.7250   19.002   6.5805   19.691   6.7886   36.174   7.2188   36.788   7.3236 -0.6145210 10.28327 
1 1 1    9  -12   23 o   21.646   6.3412   6.7421   3.8152   8.1004   5.0294   4.9011   5.8552   23.586   7.3622   20.485   7.8380 3.101248 10.75346 
1 1 1    9  -12   24 o   23.700   6.1378   8.2283   3.8291   6.1977   5.0117   11.076   5.9350   21.116   7.3795   26.900   7.9173 -5.784048 10.82314 
1 1 1    9  -12   25 o   42.482   4.1686   24.796   4.5653   24.471   6.0341   25.230   6.9815   41.316   5.7482   41.336   6.6964 -0.2084732E-01 8.825179 
1 1 1    9  -12   26 o   64.491   3.6142   56.564   6.0625   52.787   8.0756   61.442   9.1771   61.098   5.1080   65.651   5.4005 -4.553108 7.433547 
1 1 1    9  -12   27 o   26.530   5.8900   10.545   3.9744   11.047   5.6450   10.052   5.5965   26.147   7.7287   24.984   7.7609 1.163502 10.95281 
1 1 1    9  -11    9 o   35.856   9.0519   17.891   8.4772   0.0000   0.0000   17.891   8.4772  ?   ?    35.856   9.0519 0.000000 9.051857 
1 1 1    9  -11   10 o  140.520   3.3598  258.814   12.329  254.538   17.497  263.031   17.376  139.076   4.8174  141.402   4.7055 -2.326248 6.734195 
1 1 1    9  -11   11 o  121.936   3.3483  194.898   10.662  211.475   15.779  180.969   14.464  126.764   4.7664  117.273   4.7228 9.490410 6.709991 
1 1 1    9  -11   12 o  118.745   3.3954  184.877   10.529  198.562   15.525  173.221   14.328  122.800   4.8411  114.708   4.7830 8.092117 6.805436 
1 1 1    9  -11   13 o  166.346   4.9797  364.663   21.633   0.0000   0.0000  364.663   21.633  ?   ?   166.346   4.9797 0.000000 4.979694 
1 1 1    9  -11   14 o   55.698   3.9785   40.969   5.7489   43.056   8.0996   38.850   8.1611   56.817   5.5288   53.864   5.8981 2.953194 8.084295 
1 1 1    9  -11   15 o   21.671   6.8059   6.2049   4.2907   7.4154   6.1915   5.0865   5.9516   24.248   8.2122   21.668   7.9837 2.579756 11.45333 
1 1 1    9  -11   16 o  110.917   3.4376  161.568   9.9576  155.170   13.973  168.171   14.194  108.369   4.9373  112.850   4.8161 -4.480827 6.897265 
1 1 1    9  -11   17 o  124.997   3.4396  205.351   11.228  216.364   16.319  195.451   15.473  127.883   4.8864  121.550   4.8744 6.333458 6.901889 
1 1 1    9  -11   18 o   63.320   3.8658   53.047   6.3619   49.040   8.8557   57.321   9.1456   60.410   5.6800   65.435   5.4002 -5.024902 7.837353 
1 1 1    9  -11   19 o   26.248   6.3705   9.6432   4.3227   11.071   6.0701   8.1742   6.1573   28.020   7.9353   24.767   8.1865 3.253210 11.40122 
1 1 1    9  -11   20 o   36.288   5.2091   17.985   4.7950   20.520   6.8054   15.486   6.7570   38.170   7.0881   32.805   7.9666 5.365582 10.66341 
1 1 1    9  -11   21 o   42.061   4.4812   23.889   4.8464   20.180   6.7310   27.883   6.9837   37.693   7.0984   44.880   6.1179 -7.187286 9.371008 
1 1 1    9  -11   22 o   24.727   6.1614   8.7151   3.9644   13.234   5.8481   4.8731   5.3925   30.136   7.4686   20.389   7.5824 9.747540 10.64297 
1 1 1    9  -11   23 o   77.987   5.1377   83.258   10.405   0.0000   0.0000   83.258   10.405  ?   ?    77.987   5.1377 0.000000 5.137712 
1 1 1    9  -11   24 o   57.655   3.8214   44.841   5.7211   44.130   7.8641   45.640   8.3385   56.303   5.4151   57.101   5.6666 -0.7971687 7.837987 
1 1 1    9  -11   25 o   61.678   5.4154   53.321   8.6346   0.0000   0.0000   53.321   8.6346  ?   ?    61.678   5.4154 0.000000 5.415449 
1 1 1    9  -11   26 o   21.186   6.2428   6.6483   3.6881   8.4616   4.8939   4.2647   5.6109   23.556   7.2476   19.237   7.5843 4.319242 10.49042 
1 1 1    9  -11   27 o   13.775   5.8016   0.9686   3.5576   3.4188   4.7621  -2.1259   5.3518   17.548   6.9653   14.096   6.4545 3.451857 9.496069 
1 1 1    9  -11   28 o   43.872   4.4913   27.035   5.0732   24.800   7.1933   29.248   7.1560   39.977   7.1526   44.152   6.3921 -4.175167 9.592683 
1 1 1    9  -10    0 o  155.826   3.3437  317.943   13.607  337.671   19.924  300.698   18.628  160.360   4.7575  151.335   4.7133 9.025650 6.696919 
1 1 1    9  -10    1 o   51.834   3.8493   35.402   5.1734   33.581   7.0294   37.554   7.6415   50.242   5.4446   53.139   5.5903 -2.896854 7.803501 
1 1 1    9  -10    2 o   85.879   3.3742   96.571   7.5675   90.879   10.479  102.775   10.940   83.047   4.8527   88.348   4.7593 -5.300331 6.797052 
1 1 1    9  -10    3 o  115.197   3.2910  173.741   9.9006  160.221   13.515  189.400   14.545  110.473   4.6845  120.118   4.6367 -9.645744 6.591169 
1 1 1    9  -10    4 o   19.264   6.6290   4.4600   4.0366   4.6460   5.6928   4.2719   5.7244   21.104   7.8022   20.766   7.7946 0.3383446 11.02859 
1 1 1    9  -10    5 o  118.946   3.2349  185.242   10.049  185.511   14.157  184.969   14.266  118.874   4.5602  118.694   4.6022 0.1798019 6.478816 
1 1 1    9  -10    6 o   12.784   5.7217  -1.7295   3.9286   4.4471   5.5347  -8.0012   5.5771   20.734   7.6875   12.420   5.9586 8.313483 9.726450 
1 1 1    9  -10    7 o  216.936   3.7662  616.885   21.337  622.550   30.373  611.366   29.981  217.504   5.3472  215.548   5.3261 1.955872 7.547178 
1 1 1    9  -10    8 o   54.149   4.1417   38.693   5.8124   40.158   8.2679   37.262   8.1728   54.890   5.8583   52.817   6.0335 2.072895 8.409664 
1 1 1    9  -10   14 o   84.740   3.4855   94.178   7.7134  100.673   11.337   88.581   10.525   87.273   4.9951   81.856   4.9467 5.417313 7.029994 
1 1 1    9  -10   15 o  105.506   3.3522  145.994   9.2364  137.464   12.745  155.430   13.405  102.146   4.7777  108.627   4.7253 -6.480881 6.719694 
1 1 1    9  -10   16 o   41.681   4.7542   23.198   5.0824   27.259   7.3612   19.499   7.0258   44.843   6.4732   37.573   7.4234 7.270138 9.849321 
1 1 1    9  -10   17 o  132.865   3.4117  231.808   11.838  237.051   16.967  226.835   16.525  133.977   4.8493  131.065   4.8278 2.912125 6.842769 
1 1 1    9  -10   18 o   53.604   4.0729   38.082   5.6589   41.305   8.1637   35.100   7.8514   55.458   5.7188   51.002   6.0101 4.455917 8.296132 
1 1 1    9  -10   19 o   17.501   6.3947   3.3839   3.8069   0.6259   5.1542   6.6946   5.6472   16.563   6.9798   22.955   7.8426 -6.391842 10.49871 
1 1 1    9  -10   20 o   32.959   5.3840   14.883   4.4741   16.278   6.2707   13.436   6.3856   33.951   7.2901   30.695   7.9149 3.255995 10.76064 
1 1 1    9  -10   21 o   69.785   3.6016   64.612   6.5413   63.404   9.2996   65.795   9.2028   68.529   5.2359   69.884   5.0772 -1.354607 7.293352 
1 1 1    9  -10   22 o   53.336   3.9759   38.063   5.4982   45.810   8.0843   31.396   7.4997   57.977   5.4016   47.591   6.1802 10.38568 8.208025 
1 1 1    9  -10   23 o   75.175   3.5236   75.152   6.9175   75.820   9.9176   74.519   9.6535   74.606   5.1212   74.019   5.0237 0.5877151 7.173908 
1 1 1    9  -10   24 o   43.172   4.2446   25.342   4.7237   26.646   6.6493   24.015   6.7119   43.446   6.0224   40.971   6.4892 2.475712 8.853209 
1 1 1    9  -10   25 f   54.531   3.8381   40.226   5.4309   39.904   7.6200   40.559   7.7422   53.322   5.5536   53.732   5.5998 -0.4094048 7.886658 
1 1 1    9  -10   26 o   11.917   5.3150  -0.8909   3.3579   2.0648   4.6709  -4.0522   4.8307   16.448   6.7635   12.461   5.8493 3.986865 8.941988 
1 1 1    9  -10   27 o   18.574   6.3697   4.8672   3.7254   0.2397   4.9612   10.850   5.6411   15.163   6.6228   26.181   7.7224 -11.01820 10.17341 
1 1 1    9  -10   28 o   14.860   6.0433   1.8983   3.6777   4.3607   5.2634  -0.4509   5.1409   18.814   7.3679   14.820   6.5955 3.993391 9.888744 
1 1 1    9   -9    0 o   86.308   3.2815   97.474   7.3963   96.980   10.309   97.999   10.618   85.878   4.6136   86.314   4.7283 -0.4363098 6.606224 
1 1 1    9   -9    1 o  130.587   3.2485  223.130   11.078  243.435   16.417  206.153   15.011  136.258   4.6137  125.394   4.5840 10.86406 6.503752 
1 1 1    9   -9    2 o  119.005   3.2151  185.298   9.9919  194.555   14.457  176.830   13.826  121.818   4.5442  116.135   4.5586 5.683022 6.436661 
1 1 1    9   -9    3 o   14.875   6.1525   0.7757   3.8948  -1.3636   5.5838   2.8029   5.4355   15.944   6.9933   19.055   7.4801 -3.111332 10.24002 
1 1 1    9   -9    4 o   85.965   3.2455   96.707   7.2862  103.745   10.506   90.185   10.114   88.831   4.5439   82.786   4.6974 6.045036 6.535486 
1 1 1    9   -9    5 o  142.002   3.2508  263.906   12.056  252.979   16.642  275.971   17.487  138.874   4.5888  145.044   4.6166 -6.169495 6.509264 
1 1 1    9   -9    6 o  179.048   3.4690  419.758   16.221  407.830   22.472  432.732   23.436  176.248   4.8824  181.537   4.9435 -5.288712 6.948057 
1 1 1    9   -9    7 o   57.756   3.7548   43.890   5.6327   46.569   7.9288   41.160   8.0035   59.306   5.1711   55.661   5.5811 3.644821 7.608453 
1 1 1    9   -9    8 o   77.238   3.3298   78.120   6.7166   83.497   9.7030   73.173   9.3069   79.606   4.6880   74.486   4.8102 5.119759 6.716790 
1 1 1    9   -9    9 o   27.292   6.1466   10.208   4.2756   14.274   6.4739   7.0628   5.6941   32.172   7.7886   23.673   7.8749 8.499481 11.07592 
1 1 1    9   -9   10 o  145.198   3.3150  276.129   12.570  271.922   17.684  280.426   17.872  143.866   4.7067  146.102   4.6841 -2.236542 6.640316 
1 1 1    9   -9   11 f  127.774   3.2936  213.869   10.990  228.597   16.061  200.901   15.071  131.887   4.6631  123.639   4.6676 8.248001 6.597852 
1 1 1    9   -9   15 o  117.726   3.3498  181.700   10.299  172.113   14.215  192.290   14.941  114.345   4.7603  120.868   4.7334 -6.522186 6.713139 
1 1 1    9   -9   16 o   51.729   4.0779   35.385   5.4643   27.916   7.3373   44.686   8.1880   45.458   6.3543   57.908   5.4794 -12.45007 8.390559 
1 1 1    9   -9   17 o   78.378   3.4942   80.654   7.1522   75.632   10.116   85.672   10.113   75.487   5.1625   80.439   4.8368 -4.952011 7.074320 
1 1 1    9   -9   18 f   69.784   3.6674   64.189   6.6601   66.747   9.6014   61.818   9.2462   70.828   5.2277   68.147   5.2354 2.680946 7.398570 
1 1 1    9   -9   19 o   60.679   3.8035   48.673   5.9968   47.705   8.5653   49.603   8.3986   59.657   5.5619   60.904   5.3341 -1.246967 7.706325 
1 1 1    9   -9   20 o   51.575   4.0391   35.357   5.3968   35.705   7.6705   35.017   7.5946   51.350   5.8229   50.847   5.8243 0.5026855 8.235793 
1 1 1    9   -9   21 o   15.436   6.0597   1.9943   3.5673   5.6594   5.0683  -1.6040   5.0218   21.235   7.4211   14.619   6.5114 6.615984 9.872714 
1 1 1    9   -9   22 o   47.687   4.0790   30.458   5.0309   26.308   6.9699   34.972   7.2691   43.529   6.3157   50.592   5.5955 -7.062332 8.437832 
1 1 1    9   -9   23 o   75.393   3.4869   75.437   6.8654   67.418   9.5638   83.963   9.8612   70.392   5.2401   78.835   4.8129 -8.443039 7.114895 
1 1 1    9   -9   24 o   48.808   4.0348   32.147   5.0968   28.227   6.8738   36.934   7.5962   44.836   6.0228   51.525   5.7430 -6.688694 8.321987 
1 1 1    9   -9   25 o   65.794   3.7033   58.223   6.3372   54.993   8.6829   61.905   9.2703   62.966   5.3304   66.807   5.3586 -3.841141 7.558268 
1 1 1    9   -9   26 o   20.666   6.1983   6.1919   3.6110   7.1206   4.7889   4.9680   5.4974   22.102   7.2156   20.050   7.6131 2.051586 10.48923 
1 1 1    9   -9   27 o   69.962   5.4060   69.344   9.8006   0.0000   0.0000   69.344   9.8006  ?   ?    69.962   5.4060 0.000000 5.406032 
1 1 1    9   -9   28 o   24.929   6.2740   9.4207   4.0814   5.2809   5.7219   13.709   5.8235   20.020   7.7258   29.377   7.5497 -9.357325 10.80217 
1 1 1    9   -8    0 o  131.028   3.2013  224.531   10.954  231.071   15.804  218.485   15.197  132.815   4.5565  129.152   4.5056 3.663040 6.407986 
1 1 1    9   -8    1 o  226.876   3.7620  673.564   22.290  669.323   31.349  677.901   31.699  225.918   5.3134  227.356   5.3388 -1.438477 7.532263 
1 1 1    9   -8    2 o  127.181   3.1725  211.538   10.537  211.028   14.861  212.052   14.943  126.930   4.4832  127.236   4.4972 -0.3064270 6.350068 
1 1 1    9   -8    3 o   70.999   3.4457   65.946   6.3889   65.504   8.9924   66.397   9.0789   70.523   4.9133   71.003   4.9267 -0.4799500 6.957935 
1 1 1    9   -8    4 o  212.057   3.6394  588.469   20.154  582.036   28.202  595.183   28.813  210.667   5.1262  213.024   5.1792 -2.356461 7.287118 
1 1 1    9   -8    5 o   72.184   3.3943   68.175   6.3987   69.087   9.0935   67.281   9.0053   72.430   4.8353   71.470   4.8536 0.9594955 6.851048 
1 1 1    9   -8    6 o   97.354   3.2325  124.005   8.2183  126.460   11.661  121.581   11.584   98.217   4.5462   96.299   4.6064 1.918304 6.472001 
1 1 1    9   -8    7 o   86.150   3.2610   97.124   7.3366   93.687   10.303  100.661   10.450   84.383   4.6938   87.491   4.5896 -3.107910 6.564751 
1 1 1    9   -8    8 o   65.314   3.4656   56.010   5.8900   55.942   8.3142   56.079   8.3454   65.093   4.9275   65.171   4.9402 -0.7788849E-01 6.977489 
1 1 1    9   -8    9 o   45.685   4.0588   27.575   4.7920   22.942   6.5935   32.763   6.9764   41.254   6.3216   49.615   5.4755 -8.360874 8.363197 
1 1 1    9   -8   10 o   35.102   4.9464   16.503   4.4086   18.008   6.3333   15.087   6.1405   36.327   6.9287   33.135   7.2937 3.192089 10.06005 
1 1 1    9   -8   11 o   86.863   3.2636   98.807   7.4034  107.215   10.853   91.488   10.125   90.238   4.6209   83.331   4.6714 6.907188 6.570745 
1 1 1    9   -8   12 o   99.658   3.2209  130.076   8.3826  122.447   11.443  138.911   12.314   96.548   4.5384  102.828   4.5857 -6.280029 6.451842 
1 1 1    9   -8   13 o   52.229   9.8311   37.770   12.917   0.0000   0.0000   37.770   12.917  ?   ?    52.229   9.8311 0.000000 9.831138 
1 1 1    9   -8   16 o   46.146   4.1308   28.197   4.9254   22.310   6.9224   34.232   7.0096   40.476   6.7893   50.661   5.3806 -10.18458 8.662843 
1 1 1    9   -8   17 o   64.146   3.7415   54.217   6.2405   55.917   9.0552   52.680   8.6122   64.838   5.3968   62.943   5.2883 1.894611 7.555873 
1 1 1    9   -8   18 o   13.635   5.8398  -0.1260   3.7099   3.2413   5.3827  -3.1730   5.1203   19.270   7.4774   13.947   6.3582 5.323725 9.815208 
1 1 1    9   -8   19 o  112.501   3.3798  166.276   9.9298  170.413   14.494  162.618   13.631  113.514   4.8893  110.939   4.7050 2.574493 6.785427 
1 1 1    9   -8   20 o   89.883   3.4066  106.291   7.9965  102.958   11.305  109.629   11.313   87.967   4.9409   90.832   4.7860 -2.864830 6.878855 
1 1 1    9   -8   21 o   44.511   4.2442   26.492   4.8737   20.457   6.4912   34.291   7.3788   38.351   6.7266   50.254   5.7245 -11.90383 8.832692 
1 1 1    9   -8   22 o   22.908   6.2133   7.3654   3.8111   7.2388   5.3928   7.4916   5.3866   23.186   7.6613   23.477   7.6521 -0.2910728 10.82823 
1 1 1    9   -8   23 o   55.763   3.8354   41.530   5.5513   37.416   7.7882   45.779   7.9149   52.162   5.8164   57.997   5.2837 -5.835373 7.857954 
1 1 1    9   -8   24 o   56.643   5.5345   44.217   8.0823   0.0000   0.0000   44.217   8.0823  ?   ?    56.643   5.5345 0.000000 5.534522 
1 1 1    9   -8   25 o   40.191   4.5150   22.130   4.6570   23.911   6.4164   20.147   6.7697   41.003   6.1843   37.016   7.2623 3.987015 9.538743 
1 1 1    9   -8   26 o   51.282   4.0451   35.753   5.3733   36.706   7.4642   34.728   7.7415   51.002   5.7016   49.306   6.1456 1.696365 8.383092 
1 1 1    9   -8   27 o   53.858   3.9223   39.567   5.4789   27.984   7.0534   57.190   8.7000   43.748   6.3600   63.752   5.2729 -20.00415 8.261510 
1 1 1    9   -8   28 o   30.409   5.7047   13.570   4.3639   11.528   5.9450   15.957   6.4261   26.785   7.9350   31.618   7.8248 -4.833450 11.14410 
1 1 1    9   -7    0 o  351.753   4.9119  1620.34   45.121  1671.79   65.747  1574.52   62.037  356.743   7.0571  346.267   6.8603 10.47650 9.842112 
1 1 1    9   -7    1 o  332.060   4.7072  1443.62   40.820  1456.83   58.185  1430.82   57.282  333.124   6.6882  330.149   6.6437 2.975159 9.427131 
1 1 1    9   -7    2 f   68.082   3.4957   60.774   6.1944   66.374   8.8251   55.336   8.6967   71.037   4.7850   64.787   5.1836 6.250420 7.054442 
1 1 1    9   -7    3 f   24.409   6.5885   8.0841   4.2975   8.2927   5.9972   7.8640   6.1615   25.339   8.0569   24.960   8.1863 0.3796673 11.48606 
1 1 1    9   -7    4 o  229.626   3.7815  689.834   22.677  665.969   31.156  716.719   33.069  225.412   5.2927  233.822   5.4155 -8.410522 7.572306 
1 1 1    9   -7    5 o   93.788   3.1961  115.028   7.8282  115.066   10.931  114.988   11.216   93.738   4.4655   93.698   4.5835 0.3914642E-01 6.399146 
1 1 1    9   -7    6 o  204.006   3.5983  544.556   19.171  540.840   26.937  548.369   27.289  203.103   5.0786  204.507   5.1096 -1.403778 7.204194 
1 1 1    9   -7    7 o  169.826   3.3640  377.339   14.920  393.363   21.673  362.906   20.569  173.218   4.7910  166.385   4.7338 6.832962 6.735233 
1 1 1    9   -7    8 o  115.338   3.1604  174.043   9.5195  186.516   13.894  163.007   13.069  119.284   4.4602  111.510   4.4878 7.773224 6.327193 
1 1 1    9   -7    9 o  218.253   3.7348  623.879   21.287  616.261   30.011  631.592   30.199  216.583   5.3059  219.269   5.2739 -2.685532 7.481056 
1 1 1    9   -7   10 o   39.784   4.3804   21.009   4.4756   20.576   6.4476   21.412   6.2176   38.979   6.5674   39.859   6.1727 -0.8800621 9.012902 
1 1 1    9   -7   11 o  181.939   3.4963  433.568   16.612  446.180   24.064  422.085   22.961  184.270   5.0006  179.247   4.9051 5.023209 7.004729 
1 1 1    9   -7   12 o  127.302   3.2084  212.195   10.666  216.363   15.346  208.300   14.836  128.362   4.5778  125.958   4.5102 2.403992 6.426360 
1 1 1    9   -7   13 o  145.048   3.3152  275.597   12.558  282.257   18.122  269.443   17.419  146.548   4.7350  143.198   4.6579 3.350189 6.641979 
1 1 1    9   -7   16 o   80.134   4.6094   84.730   9.6054   93.217   13.873   76.916   13.312   83.675   6.3973   75.865   6.7910 7.809174 9.329698 
1 1 1    9   -7   17 o  128.092   3.3106  215.134   11.075  212.765   15.719  217.469   15.605  127.110   4.7355  128.527   4.6492 -1.416939 6.636229 
1 1 1    9   -7   18 o   86.798   3.3361   98.850   7.5620  105.137   11.089   93.385   10.339   89.166   4.7795   84.031   4.7306 5.135078 6.724754 
1 1 1    9   -7   19 o   70.874   3.5274   65.995   6.5288   73.078   9.5889   59.874   8.9143   74.194   4.9777   67.091   5.1267 7.103821 7.145610 
1 1 1    9   -7   20 o   59.917   3.7141   47.439   5.7830   42.707   8.1184   52.314   8.2396   56.408   5.5844   62.620   5.0823 -6.211910 7.550846 
1 1 1    9   -7   21 o   51.687   3.8184   35.460   5.1177   38.184   7.3552   32.904   7.1255   53.241   5.3630   49.305   5.6351 3.936039 7.779237 
1 1 1    9   -7   22 o   77.234   3.4205   78.772   6.8991   78.336   9.8507   79.192   9.6654   76.398   4.9642   76.867   4.8396 -0.4690781 6.932886 
1 1 1    9   -7   23 o   89.920   3.3466  106.952   7.8588  107.011   11.087  106.894   11.141   89.236   4.7747   89.172   4.8020 0.6368256E-01 6.771768 
1 1 1    9   -7   24 o   39.948   4.3520   21.631   4.4667   21.565   6.2082   21.701   6.4316   39.143   6.2860   39.167   6.5168 -0.2458954E-01 9.054460 
1 1 1    9   -7   25 o   46.367   4.1021   29.105   4.9160   29.745   6.9718   28.473   6.9330   46.017   5.9400   44.946   6.0610 1.070908 8.486434 
1 1 1    9   -7   26 o   44.330   4.1801   26.805   4.7820   29.008   6.7040   24.524   6.8232   45.274   5.8036   41.142   6.5716 4.132137 8.767436 
1 1 1    9   -7   27 o   64.302   3.7088   55.974   6.2016   54.434   8.7724   57.512   8.7684   62.150   5.4602   64.033   5.2909 -1.883705 7.603124 
1 1 1    9   -7   28 f   17.091   6.2705   3.7653   3.6659   7.3890   5.5093   0.8860   4.9110   22.190   7.7382   15.581   6.6974 6.608893 10.23395 
1 1 1    9   -7   29 o   15.678   6.1759   2.5999   3.7176   0.7360   5.4239   4.2514   5.1055   15.993   6.9561   18.617   7.2660 -2.623893 10.05894 
1 1 1    9   -6    0 o  305.537   4.4218  1221.24   35.283  1215.51   49.555  1227.13   50.246  304.539   6.2309  305.981   6.2880 -1.441833 8.852292 
1 1 1    9   -6    1 o  240.252   3.8186  754.750   23.959  760.623   34.105  749.026   33.665  241.015   5.4185  239.174   5.3898 1.840820 7.642662 
1 1 1    9   -6    2 o  248.555   3.8968  807.898   25.294  828.088   36.462  789.167   35.119  251.450   5.5526  245.479   5.4781 5.970413 7.800079 
1 1 1    9   -6    3 f  122.643   3.1054  196.600   9.9461  202.240   14.241  191.230   13.897  124.329   4.3862  120.896   4.4015 3.432373 6.213854 
1 1 1    9   -6    4 o   98.452   3.1966  126.706   8.2187  117.450   11.344  136.935   11.924   94.731   4.5852  102.293   4.4636 -7.562569 6.399082 
1 1 1    9   -6    5 o  159.805   3.2659  333.891   13.630  353.141   19.916  316.931   18.693  164.239   4.6433  155.595   4.6003 8.644119 6.536298 
1 1 1    9   -6    6 o   46.764   3.9326   28.815   4.7580   30.598   6.7104   27.012   6.7475   48.008   5.4488   45.002   5.8821 3.005562 8.018048 
1 1 1    9   -6    7 o  235.155   3.8488  723.667   23.636  722.174   33.374  725.170   33.479  234.652   5.4462  235.137   5.4521 -0.4849854 7.706212 
1 1 1    9   -6    8 o  125.054   3.1527  204.546   10.296  215.550   14.984  194.702   14.172  128.264   4.4732  121.906   4.4516 6.358559 6.310800 
1 1 1    9   -6    9 o  166.614   3.3482  363.271   14.569  357.491   20.512  369.156   20.696  165.102   4.7572  167.779   4.7235 -2.677048 6.703944 
1 1 1    9   -6   10 o  171.633   3.3861  385.608   15.177  399.297   22.045  373.272   20.927  174.426   4.8396  168.662   4.7510 5.764664 6.781859 
1 1 1    9   -6   11 o   31.049   4.9198   12.967   3.8562   14.480   5.6274   11.628   5.2947   32.522   6.8426   29.096   7.0437 3.425964 9.820069 
1 1 1    9   -6   12 o  162.224   3.3452  344.608   14.172  330.853   19.657  359.495   20.450  158.727   4.7422  165.456   4.7329 -6.729568 6.699893 
1 1 1    9   -6   13 o  288.949   4.3657  1095.92   32.943  1072.87   45.718  1120.81   47.511  285.169   6.1389  291.419   6.2429 -6.250641 8.755539 
1 1 1    9   -6   14 o   86.637   3.2680   98.316   7.3941   99.951   10.672   96.806   10.254   87.084   4.7103   85.718   4.5973 1.365692 6.581948 
1 1 1    9   -6   17 o   36.987   4.5407   18.259   4.2939   21.051   6.3808   15.949   5.8049   39.374   6.4272   34.097   6.7580 5.277130 9.326270 
1 1 1    9   -6   18 o  198.079   3.6777  515.168   19.024  511.979   27.019  518.303   26.791  196.899   5.2545  198.144   5.1774 -1.244766 7.376707 
1 1 1    9   -6   19 o   92.834   3.3109  113.104   8.0269  108.627   11.336  117.607   11.368   90.602   4.8081   94.440   4.6092 -3.838913 6.660562 
1 1 1    9   -6   20 o   80.619   3.3809   85.408   7.1181   90.713   10.245   80.456   9.8971   82.697   4.7639   77.832   4.8941 4.865074 6.829884 
1 1 1    9   -6   21 o   46.408   4.0054   28.646   4.8068   25.824   6.7478   31.552   6.8491   43.511   6.1066   48.343   5.5242 -4.832664 8.234514 
1 1 1    9   -6   22 o   23.549   6.0790   7.7641   3.7640   6.5458   5.0619   9.2710   5.6294   22.274   7.4256   25.740   7.7435 -3.465574 10.72848 
1 1 1    9   -6   23 o  101.492   3.3177  136.153   8.7934  136.961   12.437  135.345   12.434  101.172   4.7073  100.559   4.7347 0.6129303 6.676598 
1 1 1    9   -6   24 o   44.956   4.1976   27.235   4.8711   24.926   6.8641   29.578   6.9139   42.122   6.4448   46.217   5.8599 -4.095165 8.710566 
1 1 1    9   -6   25 o  100.364   3.3596  134.028   8.8057  120.005   11.836  151.410   13.178   93.920   4.8422  105.672   4.7752 -11.75281 6.800666 
1 1 1    9   -6   26 o   18.301   6.0127   4.6003   3.3233   5.2307   4.4997   3.8438   4.9294   19.805   6.9873   18.605   7.1734 1.200140 10.01399 
1 1 1    9   -6   27 o   42.881   4.4735   25.378   4.9359   26.299   6.9254   24.428   7.0368   42.499   6.4418   40.653   6.8730 1.845757 9.419928 
1 1 1    9   -6   28 o   67.580   5.4456   64.955   9.5292   0.0000   0.0000   64.955   9.5292  ?   ?    67.580   5.4456 0.000000 5.445585 
1 1 1    9   -6   29 o   46.671   4.3293   30.304   5.2167   33.187   7.7151   27.876   7.0807   47.217   6.4234   43.187   6.4779 4.030540 9.122669 
1 1 1    9   -5    0 o  108.552   3.0486  153.980   8.6424  148.477   12.014  159.881   12.442  106.555   4.3173  110.572   4.3086 -4.016632 6.099477 
1 1 1    9   -5    1 o   60.284   3.5021   47.660   5.4897   43.690   7.6116   51.964   7.9250   57.558   5.1172   62.837   4.8674 -5.279285 7.062388 
1 1 1    9   -5    2 o   64.690   3.2604   54.830   5.4905   51.240   7.7738   58.404   7.7557   62.400   4.8074   66.674   4.4802 -4.274166 6.571434 
1 1 1    9   -5    3 o  127.939   3.0904  213.908   10.325  226.337   15.068  202.903   14.178  131.549   4.3859  124.554   4.3587 6.994743 6.183393 
1 1 1    9   -5    4 o  148.207   3.1833  287.082   12.321  286.870   17.435  287.294   17.414  148.083   4.5083  148.192   4.4997 -0.1097717 6.369596 
1 1 1    9   -5    5 o  184.453   3.3953  444.782   16.355  442.829   23.181  446.718   23.080  183.937   4.8257  184.747   4.7837 -0.8097839 6.794916 
1 1 1    9   -5    6 o  196.865   4.9866  507.504   25.637   0.0000   0.0000  507.504   25.637  ?   ?   196.865   4.9866 0.000000 4.986553 
1 1 1    9   -5    7 o   18.658   6.4337   4.1338   3.8033   8.9062   5.3702  -0.6686   5.3871   25.782   7.5149   16.148   6.9778 9.634348 10.25496 
1 1 1    9   -5    8 o  163.017   3.3014  347.567   14.055  348.142   20.058  347.012   19.700  163.014   4.7116  162.758   4.6348 0.2560425 6.609158 
1 1 1    9   -5    9 o  122.765   3.1403  197.131   10.068  209.850   14.682  185.844   13.832  126.555   4.4425  119.096   4.4472 7.458839 6.285944 
1 1 1    9   -5   10 o  149.382   3.2220  291.982   12.570  309.548   18.484  276.868   17.144  153.644   4.6065  145.319   4.5175 8.324829 6.451981 
1 1 1    9   -5   11 o  172.142   3.3631  387.919   15.119  384.968   21.458  390.827   21.305  171.261   4.7976  172.572   4.7274 -1.311234 6.735412 
1 1 1    9   -5   12 o   74.998   3.2485   73.633   6.3625   68.445   8.9523   78.930   9.0444   72.044   4.7854   77.430   4.4921 -5.386139 6.563450 
1 1 1    9   -5   13 o  237.274   3.8904  738.037   24.106  740.921   34.359  735.241   33.831  237.256   5.5453  236.367   5.4806 0.8893738 7.796661 
1 1 1    9   -5   14 o  186.193   3.5067  454.254   17.051  445.303   23.882  463.561   24.353  184.028   4.9693  187.764   4.9664 -3.735565 7.025642 
1 1 1    9   -5   17 o   36.130   4.7405   17.464   4.3649   19.159   6.3520   15.947   6.0082   37.468   6.7395   34.063   6.9885 3.404865 9.708768 
1 1 1    9   -5   18 o   95.291   3.2729  119.067   8.1447  110.596   11.330  128.125   11.716   91.505   4.7577   98.657   4.5475 -7.151794 6.581413 
1 1 1    9   -5   19 f  101.462   3.2696  135.061   8.6636  141.785   12.681  129.176   11.864  103.699   4.6827   99.000   4.5887 4.699249 6.556231 
1 1 1    9   -5   20 o   99.577   3.3387  130.240   8.6821  152.722   13.386  113.914   11.407  107.501   4.7681   92.737   4.7256 14.76334 6.713164 
1 1 1    9   -5   21 o   82.513   3.3501   89.572   7.2189   84.844   10.114   94.482   10.307   79.831   4.8746   84.314   4.6997 -4.483505 6.771190 
1 1 1    9   -5   22 o  105.085   3.3225  145.601   9.1180  155.015   13.300  137.253   12.524  107.898   4.7201  101.527   4.7237 6.370934 6.677725 
1 1 1    9   -5   23 o   22.682   6.1405   7.2259   3.7264   9.6161   5.4291   5.0968   5.1240   26.017   7.5482   20.574   7.4339 5.442713 10.59422 
1 1 1    9   -5   24 f   22.331   5.9906   7.0530   3.5659   12.847   4.9621   0.8655   5.1279   30.023   6.5159   16.459   6.9503 13.56395 9.526991 
1 1 1    9   -5   25 o   54.682   3.7053   40.093   5.2601   34.569   7.1160   46.747   7.8102   49.947   5.5493   58.364   5.1779 -8.417282 7.589773 
1 1 1    9   -5   26 f   48.885   3.9688   32.368   5.0231   36.866   7.3261   28.378   6.9005   51.347   5.5518   44.701   6.0679 6.645935 8.224408 
1 1 1    9   -5   27 o   23.121   6.3844   7.8953   3.9819   10.614   5.7565   5.4010   5.5139   26.301   7.8119   20.467   7.6563 5.834641 10.93824 
1 1 1    9   -5   28 o   56.414   3.9488   43.542   5.7809   54.068   8.5240   34.578   7.8664   61.770   5.3365   48.528   6.3602 13.24189 8.302426 
1 1 1    9   -5   29 o   28.235   6.2052   11.983   4.4507   11.227   6.2693   12.752   6.3195   26.285   8.2222   27.981   8.1510 -1.696123 11.57769 
1 1 1    9   -4    0 o   32.442   5.0049   14.089   4.1039   14.010   5.8304   14.166   5.7774   32.071   7.1444   32.258   7.0546 -0.1867905 10.04037 
1 1 1    9   -4    1 o   73.749   3.1609   71.071   6.0878   73.657   8.9046   68.801   8.3419   74.911   4.5736   72.402   4.4332 2.508888 6.369548 
1 1 1    9   -4    2 o   84.675   3.1410   93.688   6.9456   87.753   9.7636   99.768   9.8827   81.787   4.5898   87.351   4.3323 -5.563438 6.311442 
1 1 1    9   -4    3 o   45.338   5.4926   27.293   6.3706   0.0000   0.0000   27.293   6.3706  ?   ?    45.338   5.4926 0.000000 5.492589 
1 1 1    9   -4    4 o  387.825   5.2583  1968.36   53.257  1989.62   76.326  1948.19   74.346  389.464   7.5043  385.414   7.3865 4.049225 10.52969 
1 1 1    9   -4    5 o  177.100   3.3337  409.949   15.418  408.453   21.892  411.422   21.719  176.687   4.7444  177.332   4.6898 -0.6450653 6.671056 
1 1 1    9   -4    6 o  405.943   5.4598  2158.25   57.880  2219.23   84.400  2104.10   79.528  410.974   7.8638  400.252   7.6084 10.72244 10.94196 
1 1 1    9   -4    7 o  241.597   3.8438  763.482   24.252  771.429   34.677  755.873   33.930  242.637   5.4726  240.187   5.4093 2.449326 7.694819 
1 1 1    9   -4    8 o  101.135   3.1060  133.733   8.2034  129.470   11.595  138.005   11.607   99.441   4.4649  102.675   4.3289 -3.233337 6.218951 
1 1 1    9   -4    9 o   19.520   6.0981   4.9578   3.4497   2.1654   4.5723   8.6480   5.2562   17.317   6.8404   25.405   7.4433 -8.088011 10.10906 
1 1 1    9   -4   10 o   55.426   3.5724   40.374   5.1434   55.602   7.8175   28.751   6.8299   64.962   4.6385   46.433   5.7558 18.52876 7.392263 
1 1 1    9   -4   11 o   52.373   3.5913   36.082   4.8823   40.201   7.2430   32.652   6.6095   55.104   5.0907   49.600   5.1791 5.504353 7.262105 
1 1 1    9   -4   12 o   12.720   5.4997  -0.4258   3.3502   6.2346   4.9422  -6.0882   4.5569   22.222   7.3339   11.448   5.4635 10.77377 9.145229 
1 1 1    9   -4   13 o  113.704   3.1515  169.237   9.3580  174.931   13.509  163.984   12.976  115.454   4.4803  111.787   4.4448 3.666405 6.311044 
1 1 1    9   -4   14 o  132.467   3.2087  229.779   11.100  244.169   16.240  217.161   15.207  136.355   4.5607  128.598   4.5281 7.756897 6.426783 
1 1 1    9   -4   17 f   41.748   4.0591   23.096   4.3695   19.071   6.0486   27.488   6.3192   37.455   6.4145   45.342   5.4455 -7.887402 8.414212 
1 1 1    9   -4   18 o   53.220   3.7051   37.355   5.1174   37.102   7.1715   37.617   7.3045   52.771   5.2744   53.128   5.3369 -0.3565102 7.503446 
1 1 1    9   -4   19 o   78.109   3.3807   80.061   6.8962   73.719   9.5612   86.938   9.9560   74.585   4.9366   81.070   4.7230 -6.485077 6.832024 
1 1 1    9   -4   20 o  129.725   3.3272  221.002   11.272  227.761   16.276  214.771   15.626  131.308   4.7463  127.525   4.6921 3.782692 6.674029 
1 1 1    9   -4   21 o   52.381   3.8269   36.355   5.1988   43.882   7.9794   30.802   6.8529   57.191   5.4067   47.779   5.5982 9.411419 7.782837 
1 1 1    9   -4   22 o   27.022   5.8111   10.165   3.9790   8.7447   5.5497   11.668   5.7079   25.135   7.7153   28.678   7.5265 -3.543024 10.77840 
1 1 1    9   -4   23 o   67.416   3.4447   60.242   6.0444   61.486   8.6276   59.043   8.4708   67.594   4.9213   66.227   4.9331 1.367241 6.968159 
1 1 1    9   -4   24 o   29.110   5.1380   11.744   3.7632   6.2905   5.0287   18.686   5.6733   21.744   7.4008   36.514   6.1694 -14.76936 9.635003 
1 1 1    9   -4   25 o   73.120   3.4390   71.151   6.5670   66.676   8.9523   76.365   9.6626   69.940   4.9330   74.845   4.9718 -4.905380 7.003804 
1 1 1    9   -4   26 o   16.688   6.0962   3.3574   3.4595   3.5825   4.7174   3.0955   5.0887   18.174   7.0146   18.066   7.1909 0.1078625 10.04559 
1 1 1    9   -4   27 o   21.636   6.5784   6.8507   4.0470   16.321   5.8401  -1.8981   5.6133   33.063   6.9828   14.857   6.7278 18.20527 9.696496 
1 1 1    9   -4   28 o   80.457   3.6080   87.569   7.5810   89.648   10.590   85.383   10.858   79.906   5.1012   77.667   5.3864 2.239540 7.418604 
1 1 1    9   -4   29 o   58.561   4.0629   47.224   6.1751   49.393   9.1549   45.413   8.3644   58.051   6.1316   55.955   5.8086 2.095734 8.446126 
1 1 1    9   -3    0 o  281.143   5.8829  1034.41   43.193  1034.41   43.193   0.0000   0.0000  281.143   5.8829  ?   ?  0.000000 5.882943 
1 1 1    9   -3    1 o   91.910   2.9989  110.369   7.1982  106.570   10.099  114.293   10.263   90.287   4.2831   93.503   4.2028 -3.216751 6.000706 
1 1 1    9   -3    2 o  155.490   3.1482  315.904   12.784  326.551   18.568  306.310   17.626  158.033   4.4990  153.061   4.4097 4.972122 6.299703 
1 1 1    9   -3    3 o  171.025   3.2619  382.214   14.569  390.748   20.906  374.158   20.313  172.859   4.6311  169.151   4.5984 3.707611 6.526292 
1 1 1    9   -3    5 o   34.594   4.6902   15.940   4.1281   18.712   6.0167   13.475   5.6743   37.271   6.4127   31.442   7.0807 5.828403 9.552967 
1 1 1    9   -3    6 o  148.271   3.1527  287.324   12.208  290.899   17.456  283.902   17.078  149.121   4.4825  147.319   4.4390 1.801804 6.308527 
1 1 1    9   -3    7 o  257.087   3.9771  864.487   26.702  862.961   37.726  866.018   37.798  256.642   5.6289  257.096   5.6297 -0.4539795 7.960992 
1 1 1    9   -3    8 o  159.727   4.6407  334.041   19.358   0.0000   0.0000  334.041   19.358  ?   ?   159.727   4.6407 0.000000 4.640686 
1 1 1    9   -3    9 o  109.239   3.1107  156.043   8.8742  154.653   12.548  157.433   12.552  108.672   4.4215  109.647   4.3834 -0.9750519 6.226078 
1 1 1    9   -3   10 o   49.827   3.7204   32.677   4.8063   32.497   6.8314   32.854   6.7632   49.475   5.3737   49.762   5.2852 -0.2871513 7.537200 
1 1 1    9   -3   11 o  172.447   3.3769  389.213   15.208  380.163   21.226  398.758   21.799  170.233   4.7745  174.344   4.7878 -4.111374 6.761618 
1 1 1    9   -3   12 o  129.843   3.1837  220.654   10.796  228.310   15.730  213.836   14.843  131.915   4.5661  127.680   4.4516 4.235062 6.376971 
1 1 1    9   -3   13 f  145.226   3.2335  276.102   12.263  283.729   17.675  269.023   17.029  147.025   4.6034  143.171   4.5544 3.853043 6.475672 
1 1 1    9   -3   14 o  144.014   3.2439  271.589   12.200  275.847   17.557  267.612   16.966  144.924   4.6388  142.760   4.5506 2.164154 6.498207 
1 1 1    9   -3   17 o  143.273   3.3043  269.001   12.364  293.457   18.512  249.310   16.611  149.360   4.7461  137.694   4.6195 11.66551 6.623045 
1 1 1    9   -3   18 o  138.239   3.3021  250.552   11.921  252.174   17.086  249.014   16.640  138.390   4.7276  137.543   4.6326 0.8472290 6.619041 
1 1 1    9   -3   19 o   56.642   3.6584   42.306   5.3827   36.013   7.3417   49.621   7.9151   51.901   5.5005   61.119   5.0027 -9.218784 7.435218 
1 1 1    9   -3   20 o  152.044   3.4046  303.646   13.518  303.032   19.247  304.244   18.992  151.425   4.8670  151.755   4.7921 -0.3302307 6.830220 
1 1 1    9   -3   21 o   23.188   6.0004   7.4491   3.6614   8.8769   5.1692   6.0115   5.1869   25.351   7.3682   21.894   7.5155 3.457726 10.52490 
1 1 1    9   -3   22 o   61.530   3.5218   50.118   5.6355   48.810   7.7192   51.610   8.2464   60.322   4.9435   61.972   5.1418 -1.650330 7.132752 
1 1 1    9   -3   23 o   41.052   4.1903   22.631   4.4294   23.134   6.0829   22.064   6.4626   40.993   5.8477   39.807   6.4362 1.186005 8.696018 
1 1 1    9   -3   24 o   87.390   3.3242  101.138   7.5866  103.261   10.787   99.061   10.672   87.557   4.7353   85.725   4.7860 1.832214 6.732654 
1 1 1    9   -3   25 o   12.256   5.2959  -0.1274   3.1028   4.3400   4.3015  -4.9731   4.4799   18.784   6.8074   11.583   5.4961 7.200816 8.749166 
1 1 1    9   -3   26 o   42.994   4.3120   25.235   4.7763   30.942   6.7939   19.658   6.7161   46.958   5.6536   36.444   7.3109 10.51451 9.241940 
1 1 1    9   -3   27 o   56.971   3.9010   44.052   5.7690   49.984   8.3607   38.662   7.9705   59.680   5.4236   52.058   5.9708 7.622459 8.066300 
1 1 1    9   -3   28 o   31.132   5.4523   13.998   4.2713   14.784   6.0138   13.197   6.0675   30.774   7.5417   28.875   7.8431 1.899170 10.88079 
1 1 1    9   -3   29 o   51.432   4.3528   36.753   5.7916   33.174   8.3387   40.088   8.0500   46.684   7.0602   52.378   5.9929 -5.694141 9.260779 
1 1 1    9   -2    0 o  163.593   3.1677  349.673   13.533  354.390   19.408  345.209   18.881  164.641   4.5139  162.497   4.4492 2.143723 6.338014 
1 1 1    9   -2    1 o  176.440   3.2478  406.763   14.965  395.413   20.728  419.119   21.628  173.906   4.5641  179.040   4.6257 -5.133881 6.498318 
1 1 1    9   -2    2 o   83.740   3.0251   91.617   6.6156  101.422   9.7454   83.238   9.0095   88.082   4.2366   79.675   4.3463 8.406242 6.069576 
1 1 1    9   -2    3 o  307.553   4.4032  1236.69   35.366  1238.72   50.112  1234.67   49.919  307.608   6.2381  307.105   6.2242 0.5023499 8.812171 
1 1 1    9   -2    4 o  144.977   3.0888  274.635   11.695  276.344   16.575  272.941   16.502  145.379   4.3657  144.481   4.3736 0.8981628 6.179681 
1 1 1    9   -2    5 o  354.784   4.9048  1646.62   45.445  1652.95   64.526  1640.39   64.014  355.135   6.9574  353.789   6.9285 1.346252 9.818828 
1 1 1    9   -2    6 o  177.548   4.6985  412.405   21.785   0.0000   0.0000  412.405   21.785  ?   ?   177.548   4.6985 0.000000 4.698471 
1 1 1    9   -2    7 o   73.365   3.1987   70.355   6.1286   75.336   8.7092   65.469   8.6258   75.753   4.4215   70.573   4.7072 5.180550 6.458168 
1 1 1    9   -2    8 o  219.964   3.6652  632.806   21.054  628.097   29.591  637.633   29.963  218.968   5.1748  220.620   5.2004 -1.652374 7.336410 
1 1 1    9   -2    9 o  241.448   3.8725  762.862   24.418  743.390   33.845  784.000   35.263  238.098   5.4431  244.499   5.5226 -6.401855 7.754123 
1 1 1    9   -2   10 o  208.096   3.5933  566.693   19.527  556.224   27.231  577.775   28.017  205.941   5.0633  209.884   5.1115 -3.943054 7.194767 
1 1 1    9   -2   11 o  256.220   3.9995  859.961   26.762  885.563   38.937  837.039   36.843  259.567   5.7441  252.399   5.5896 7.167557 8.014845 
1 1 1    9   -2   12 o   95.767   3.0723  120.010   7.6836  133.458   11.477  109.088   10.343  100.881   4.3565   91.208   4.3425 9.673325 6.151102 
1 1 1    9   -2   13 o  153.745   3.2574  309.449   13.079  323.893   19.121  296.749   17.929  157.081   4.6611  150.370   4.5657 6.710159 6.524720 
1 1 1    9   -2   14 o   40.473   4.0539   21.696   4.2273   20.594   5.9992   22.783   5.9576   39.073   6.0768   41.214   5.6866 -2.141609 8.322516 
1 1 1    9   -2   16 o  119.865   3.1658  188.178   9.9100  197.696   14.473  179.776   13.597  122.665   4.5180  116.985   4.4508 5.680725 6.342045 
1 1 1    9   -2   17 o  130.589   3.9103  223.796   13.336  256.441   27.656  213.907   15.222  138.608   7.6701  127.555   4.5697 11.05344 8.928225 
1 1 1    9   -2   18 o   51.747   3.8637   35.353   5.1837   38.905   7.3208   31.781   7.3409   54.059   5.2518   48.678   5.8948 5.381813 7.894974 
1 1 1    9   -2   19 f  104.997   3.2562  144.607   8.9285  140.589   12.551  148.725   12.704  103.284   4.6534  106.246   4.5785 -2.962173 6.528110 
1 1 1    9   -2   20 o  145.637   3.3709  278.568   12.821  276.828   18.086  280.324   18.177  144.756   4.7843  145.670   4.7781 -0.9134369 6.761599 
1 1 1    9   -2   21 o  106.274   3.2920  148.516   9.1365  149.341   12.889  147.682   12.953  106.201   4.6474  105.594   4.6972 0.6073532 6.607688 
1 1 1    9   -2   22 o   17.376   6.0807   3.6629   3.4033   4.4092   4.6854   2.8293   4.9517   19.539   7.1011   18.161   7.1361 1.377985 10.06723 
1 1 1    9   -2   23 o   26.031   5.6794   9.4817   3.7523   14.033   5.0850   4.0412   5.5598   31.593   6.3829   19.894   7.6316 11.69939 9.949016 
1 1 1    9   -2   24 o   40.476   4.3029   22.134   4.4785   19.175   6.2872   25.182   6.3811   36.738   6.8036   42.618   5.8908 -5.879620 8.999512 
1 1 1    9   -2   25 o   22.572   6.2581   7.3045   3.8174   11.597   5.2447   2.4685   5.5670   28.132   7.1297   18.177   7.4186 9.955044 10.28928 
1 1 1    9   -2   26 o   56.788   3.8816   43.552   5.7221   43.884   7.9641   43.198   8.2268   56.085   5.5085   55.477   5.7624 0.6080856 7.971780 
1 1 1    9   -2   28 o   29.274   6.1248   12.721   4.5319   14.283   6.1698   10.891   6.6785   30.045   7.7961   26.048   8.5219 3.997269 11.54997 
1 1 1    9   -2   29 o   47.268   4.4635   31.182   5.4446   39.248   8.3459   25.206   7.1838   51.489   6.3408   40.618   7.0267 10.87045 9.464682 
1 1 1    9   -1    0 o  270.174   4.0179  954.039   28.349  922.304   38.803  990.368   41.518  265.525   5.5959  275.131   5.7783 -9.606415 8.043800 
1 1 1    9   -1    1 o  338.559   4.7084  1498.68   41.630  1547.42   60.857  1455.81   57.072  343.777   6.7786  333.476   6.5534 10.30069 9.428486 
1 1 1    9   -1    2 o  324.750   4.5659  1378.85   38.723  1350.58   53.607  1409.71   55.996  321.206   6.3906  328.143   6.5343 -6.937378 9.139910 
1 1 1    9   -1    3 o  233.119   3.7126  710.241   22.602  723.727   32.545  697.676   31.415  235.214   5.2981  230.949   5.2086 4.265198 7.429650 
1 1 1    9   -1    4 o  276.221   4.1116  997.428   29.660  991.986   41.830  1002.93   42.061  275.307   5.8180  276.822   5.8182 -1.514496 8.228028 
1 1 1    9   -1    5 o  380.689   5.1680  1896.15   51.379  1866.30   71.462  1928.09   73.923  377.316   7.2523  383.485   7.3814 -6.168579 10.34798 
1 1 1    9   -1    6 o  355.053   4.9132  1649.44   45.556  1658.83   64.827  1640.29   64.033  355.693   6.9789  353.710   6.9321 1.983002 9.836584 
1 1 1    9   -1    7 o  211.335   3.5822  583.939   19.771  580.130   27.848  587.810   28.073  210.510   5.0656  211.898   5.0730 -1.388077 7.169099 
1 1 1    9   -1    8 o  235.717   3.7935  726.761   23.352  757.976   34.221  699.558   31.946  240.506   5.4485  231.075   5.2939 9.430908 7.596768 
1 1 1    9   -1    9 o  255.472   3.9800  854.146   26.554  826.811   36.476  884.965   38.731  251.082   5.5629  259.731   5.7100 -8.649384 7.971816 
1 1 1    9   -1   10 o  187.694   3.4246  460.928   16.786  457.520   23.661  464.382   23.819  186.812   4.8499  188.208   4.8461 -1.396301 6.856092 
1 1 1    9   -1   11 o  189.034   3.4428  467.704   16.996  464.468   23.990  470.964   24.082  188.154   4.8823  189.468   4.8671 -1.314056 6.893875 
1 1 1    9   -1   12 o  223.801   3.7289  656.073   21.794  670.114   31.418  643.050   30.258  225.816   5.3276  221.232   5.2372 4.583191 7.470708 
1 1 1    9   -1   13 o  165.036   3.3264  356.605   14.337  333.210   19.502  384.117   21.148  159.320   4.6873  171.048   4.7343 -11.72878 6.662170 
1 1 1    9   -1   16 o   69.170   3.3382   62.687   6.0301   56.821   8.4405   68.801   8.6181   65.536   4.9686   72.213   4.5937 -6.676804 6.766799 
1 1 1    9   -1   17 o   69.762   3.8674   64.054   7.0183   55.628   10.824   70.166   9.2187   64.507   6.5146   72.861   4.8730 -8.354004 8.135478 
1 1 1    9   -1   18 o   26.842   5.8062   9.8872   3.9517   14.644   5.5490   4.9921   5.6288   32.632   6.7347   21.315   7.7777 11.31679 10.28829 
1 1 1    9   -1   19 o  120.279   3.2551  189.772   10.225  187.964   14.418  191.601   14.501  119.427   4.6229  120.581   4.6051 -1.153961 6.525206 
1 1 1    9   -1   20 o   69.383   3.4423   63.249   6.2374   64.282   8.9232   62.263   8.7222   69.552   4.9449   68.453   4.9117 1.098984 6.969722 
1 1 1    9   -1   21 o   78.937   3.3410   81.972   6.8873   80.877   9.5638   83.152   9.9264   77.984   4.7183   79.043   4.8320 -1.058441 6.753529 
1 1 1    9   -1   22 o   21.343   6.1542   6.2951   3.6190   5.5703   4.9487   7.1282   5.3060   21.076   7.3348   23.111   7.5976 -2.035257 10.56049 
1 1 1    9   -1   23 o   70.659   3.4148   66.020   6.3013   62.882   8.7449   69.408   9.0876   68.332   4.9336   71.832   4.8732 -3.499832 6.934626 
1 1 1    9   -1   24 o   83.286   3.3816   91.964   7.3551   84.634   10.160  100.035   10.661   79.084   4.9443   86.111   4.7594 -7.026825 6.862777 
1 1 1    9   -1   25 o   41.623   4.2528   23.526   4.5577   17.892   6.0319   31.024   6.9581   35.186   6.8104   47.152   5.7711 -11.96550 8.926768 
1 1 1    9   -1   26 o   48.245   4.0705   31.614   5.0807   28.721   6.8278   35.203   7.6052   45.002   5.9561   49.881   5.9560 -4.879574 8.423109 
1 1 1    9   -1   27 o   75.054   5.3999   79.029   10.513   0.0000   0.0000   79.029   10.513  ?   ?    75.054   5.3999 0.000000 5.399907 
1 1 1    9   -1   28 o   17.268   6.4947   3.6973   3.9782   5.3105   5.5901   2.0420   5.6626   20.097   7.6659   17.329   7.3099 2.768267 10.59250 
1 1 1    9    0    0 o  239.135   3.7269  747.309   23.275  756.867   33.307  738.188   32.537  240.560   5.3017  237.577   5.2442 2.982941 7.457190 
1 1 1    9    0    1 o  305.582   4.3721  1220.70   34.891  1218.24   49.215  1223.19   49.472  305.102   6.1767  305.720   6.1964 -0.6178284 8.749120 
1 1 1    9    0    2 o  297.392   4.2909  1156.14   33.325  1168.85   47.674  1144.00   46.601  298.850   6.1086  295.664   6.0354 3.185577 8.587210 
1 1 1    9    0    3 o  248.141   3.8409  804.766   24.890  816.059   35.612  793.982   34.801  249.755   5.4599  246.358   5.4091 3.397171 7.685688 
1 1 1    9    0    4 o  240.744   3.7864  757.532   23.805  743.269   33.178  772.666   34.175  238.352   5.3302  243.015   5.3850 -4.662888 7.576845 
1 1 1    9    0    5 o  315.869   4.4898  1304.78   37.036  1280.68   51.396  1330.81   53.416  312.709   6.2936  318.753   6.4169 -6.043427 8.988115 
1 1 1    9    0    6 o  211.478   3.5509  584.609   19.611  578.037   27.484  591.425   27.990  210.173   5.0074  212.590   5.0416 -2.416977 7.105747 
1 1 1    9    0    7 o  114.708   3.0649  171.977   9.1814  185.481   13.470  160.258   12.548  119.070   4.3318  110.678   4.3413 8.391983 6.132796 
1 1 1    9    0    8 o  152.594   3.1651  304.417   12.613  313.599   18.210  295.948   17.488  154.781   4.5050  150.366   4.4534 4.414749 6.334601 
1 1 1    9    0    9 o  249.156   3.9077  812.408   25.426  792.339   35.258  834.155   36.703  245.794   5.4927  252.180   5.5730 -6.386215 7.824890 
1 1 1    9    0   10 o  228.046   3.7472  680.727   22.316  700.033   32.515  663.533   30.685  230.955   5.3909  224.888   5.2247 6.067215 7.507315 
1 1 1    9    0   11 o   90.490   3.0420  107.124   7.1888  103.341   10.058  111.073   10.278   88.792   4.3377   92.059   4.2751 -3.266991 6.090379 
1 1 1    9    0   12 o  208.691   3.5953  570.362   19.594  552.614   27.087  589.845   28.380  205.125   5.0564  211.904   5.1283 -6.779694 7.201861 
1 1 1    9    0   13 o   67.548   3.2321   59.730   5.7014   63.818   8.1970   55.900   7.9354   69.589   4.5353   65.086   4.7002 4.502335 6.531495 
1 1 1    9    0   15 o  195.083   3.5391  498.736   18.031  508.601   25.956  489.536   25.065  196.635   5.0546  192.937   4.9746 3.698471 7.091952 
1 1 1    9    0   16 o   95.967   3.1712  120.630   7.9478  108.921   10.856  134.157   11.668   90.924   4.5866  101.057   4.4211 -10.13354 6.370478 
1 1 1    9    0   17 o  182.284   5.0254  437.557   23.923  437.557   23.923   0.0000   0.0000  182.284   5.0254  ?   ?  0.000000 5.025416 
1 1 1    9    0   18 o   85.736   3.3216   96.396   7.4372   98.872   10.500   93.903   10.535   86.528   4.6640   84.290   4.8059 2.237839 6.696960 
1 1 1    9    0   19 o   76.096   3.3361   75.986   6.6297   72.016   9.0942   80.490   9.6854   73.747   4.7472   77.974   4.7794 -4.227280 6.736380 
1 1 1    9    0   20 f  108.212   4.6164  154.674   13.046   0.0000   0.0000  154.674   13.046  ?   ?   108.212   4.6164 0.000000 4.616384 
1 1 1    9    0   21 o  138.484   3.3356  252.393   12.063  239.330   16.582  267.079   17.582  134.323   4.7272  141.889   4.7449 -7.565308 6.697795 
1 1 1    9    0   22 f   42.632   4.1382   24.322   4.5492   22.225   6.2264   26.724   6.6629   40.154   6.1321   44.175   5.9248 -4.020973 8.526772 
1 1 1    9    0   23 o   13.951   5.7186   1.0417   3.3260   0.8756   4.5375   1.2346   4.8895   15.697   6.5783   16.512   6.8666 -0.8149004 9.509199 
1 1 1    9    0   24 o   9.5340   4.5297  -3.6421   3.0621  -0.2649   4.1924  -7.5040   4.4832   14.112   6.1268   10.511   5.1143 3.600950 7.980883 
1 1 1    9    0   25 o  104.457   3.3804  145.328   9.2215  142.430   12.918  148.340   13.168  102.368   4.8321  104.475   4.8263 -2.107292 6.829487 
1 1 1    9    0   26 o   76.303   3.5110   77.979   6.9963   74.950   9.7905   81.139   10.001   73.624   5.1240   76.699   5.0209 -3.075226 7.173915 
1 1 1    9    0   27 o   45.683   4.4564   28.843   5.2489   35.590   7.6852   22.944   7.1860   49.700   6.0456   38.932   7.3369 10.76793 9.506817 
1 1 1    9    0   28 o   20.448   8.8510   2.9471   8.6970   0.0000   0.0000   2.9471   8.6970  ?   ?    20.448   8.8510 0.000000 8.850963 
1 1 1    9    1    0 o  382.770   5.1617  1916.09   51.597  1906.23   72.561  1926.18   73.385  381.490   7.2833  383.474   7.3279 -1.983551 10.33168 
1 1 1    9    1    1 o  221.446   3.5792  640.814   20.699  639.277   29.238  642.359   29.307  221.095   5.0638  221.628   5.0636 -0.5323486 7.161149 
1 1 1    9    1    2 o  173.795   3.2139  394.654   14.587  390.546   20.455  398.906   20.808  172.833   4.5320  174.672   4.5615 -1.838623 6.430057 
1 1 1    9    1    3 o   89.950   2.9509  105.710   6.9320  103.431   9.7010  108.088   9.9089   88.950   4.1762   90.930   4.1727 -1.980408 5.903572 
1 1 1    9    1    4 o  130.930   3.0336  223.988   10.373  246.242   15.507  205.970   13.954  137.234   4.3270  125.514   4.2571 11.72014 6.070032 
1 1 1    9    1    5 o  353.561   4.8709  1635.29   44.974  1639.69   63.832  1630.95   63.377  353.706   6.9103  352.768   6.8794 0.9375916 9.750825 
1 1 1    9    1    6 o  130.415   3.0367  222.271   10.342  235.497   15.121  210.644   14.177  134.182   4.3151  126.906   4.2778 7.276077 6.076169 
1 1 1    9    1    7 f  185.069   3.3816  447.781   16.343  445.890   23.074  449.685   23.152  184.564   4.7873  185.348   4.7831 -0.7841034 6.767282 
1 1 1    9    1    8 f   82.021   4.3960   88.313   9.3820   0.0000   0.0000   88.313   9.3820  ?   ?    82.021   4.3960 0.000000 4.396035 
1 1 1    9    1    9 o   40.750   4.1018   21.957   4.3057   21.558   6.1043   22.352   6.0742   40.084   6.0172   40.857   5.8606 -0.7732201 8.399577 
1 1 1    9    1   11 o  118.082   3.0865  182.433   9.5179  190.012   13.796  175.551   13.148  120.386   4.3883  115.719   4.3506 4.667458 6.179389 
1 1 1    9    1   12 o   59.036   4.9097   46.073   7.5008   0.0000   0.0000   46.073   7.5008  ?   ?    59.036   4.9097 0.000000 4.909698 
1 1 1    9    1   14 o  125.021   3.1627  204.654   10.326  214.023   15.114  196.453   14.141  127.667   4.5331  122.330   4.4264 5.336426 6.335796 
1 1 1    9    1   15 o   94.002   3.1055  115.710   7.6238  121.421   11.061  110.541   10.523   96.157   4.4046   91.749   4.3917 4.407600 6.219934 
1 1 1    9    1   16 o   93.454   3.1497  114.395   7.6871  117.459   10.991  111.462   10.756   94.551   4.4511   92.103   4.4716 2.448029 6.309330 
1 1 1    9    1   17 o   27.688   5.4780   10.461   3.8207   10.828   5.0156   9.9546   5.8975   28.018   6.9003   27.043   7.8731 0.9749813 10.46904 
1 1 1    9    1   18 o  160.111   4.8674  337.970   20.352   0.0000   0.0000  337.970   20.352  ?   ?   160.111   4.8674 0.000000 4.867357 
1 1 1    9    1   19 o  184.726   3.5742  448.255   17.243  461.580   24.836  435.856   23.957  186.878   5.0890  181.612   5.0512 5.265839 7.170290 
1 1 1    9    1   20 o  123.664   3.2673  200.917   10.552  203.396   14.982  198.477   14.863  124.043   4.6249  122.528   4.6451 1.515846 6.554866 
1 1 1    9    1   21 o   65.900   3.5192   57.405   6.0346   55.963   8.4459   58.908   8.6253   64.654   5.0420   66.351   5.0148 -1.697227 7.111263 
1 1 1    9    1   22 o   57.798   3.6102   44.339   5.4220   48.360   7.7823   40.547   7.5584   59.932   5.0185   54.725   5.3574 5.206478 7.340772 
1 1 1    9    1   23 o   92.284   3.3425  112.686   8.0556  105.474   10.959  121.166   11.882   88.571   4.7551   94.916   4.8092 -6.345573 6.763124 
1 1 1    9    1   24 o   35.938   4.5969   17.656   4.2155   18.105   5.6081   17.072   6.3917   35.769   6.2299   34.226   7.3690 1.543167 9.649549 
1 1 1    9    1   25 o   27.256   5.4078   10.530   3.7134   6.8368   4.9961   15.089   5.5506   22.060   7.3774   32.138   6.8243 -10.07741 10.04975 
1 1 1    9    1   26 o   39.725   4.6417   21.813   4.7246   33.210   7.0511   12.527   6.3647   48.510   5.6730   28.495   8.1451 20.01498 9.926002 
1 1 1    9    1   27 o   61.639   4.3158   52.278   6.9034   51.176   10.084   53.250   9.4708   58.981   6.6634   60.762   6.0488 -1.781345 8.999363 
1 1 1    9    2    0 o  245.730   3.7710  789.141   24.200  779.070   33.829  799.696   34.633  244.055   5.3076  247.260   5.3635 -3.205048 7.545708 
1 1 1    9    2    1 o  427.606   5.6508  2392.27   63.103  2316.59   85.900  2480.98   93.004  420.408   7.8240  434.991   8.1870 -14.58228 11.32439 
1 1 1    9    2    2 o  256.520   3.8828  860.057   26.011  867.604   37.098  852.760   36.481  257.515   5.5164  255.307   5.4715 2.208496 7.769670 
1 1 1    9    2    3 o  171.225   3.2136  383.097   14.370  386.965   20.409  379.294   20.235  172.027   4.5430  170.313   4.5496 1.713852 6.429410 
1 1 1    9    2    4 o  175.276   3.2810  401.474   15.018  387.199   20.812  416.984   21.694  172.063   4.6317  178.557   4.6522 -6.493851 6.564754 
1 1 1    9    2    5 o  134.568   3.0516  236.642   10.724  229.906   14.970  243.743   15.371  132.587   4.3234  136.519   4.3114 -3.932129 6.105712 
1 1 1    9    2    6 o  107.139   4.2727  150.157   11.955  150.157   11.955   0.0000   0.0000  107.139   4.2727  ?   ?  0.000000 4.272745 
1 1 1    9    2    7 o   51.566   3.5719   34.939   4.7805   34.686   6.6526   35.209   6.8743   51.219   5.0388   51.591   5.1719 -0.3715668 7.220633 
1 1 1    9    2    8 o  254.712   5.5591  850.801   36.978   0.0000   0.0000  850.801   36.978  ?   ?   254.712   5.5591 0.000000 5.559074 
1 1 1    9    2    9 o  269.331   4.0875  949.814   28.750  965.970   41.454  934.841   39.907  271.218   5.8527  266.844   5.7266 4.373718 8.188293 
1 1 1    9    2   10 o  216.039   3.6332  611.001   20.498  630.738   29.795  593.263   28.246  219.205   5.2047  212.618   5.0869 6.586624 7.277733 
1 1 1    9    2   11 o  127.695   3.0902  213.367   10.305  219.380   14.814  207.730   14.345  129.344   4.3856  125.865   4.3641 3.478477 6.186973 
1 1 1    9    2   13 o   63.629   4.4837   53.405   7.4028   51.934   10.119   55.098   10.859   62.435   6.2918   64.273   6.5612 -1.837666 9.090369 
1 1 1    9    2   14 o   54.212   3.5638   38.678   5.0173   49.410   7.7069   30.783   6.6098   61.120   4.8688   48.069   5.3564 13.05044 7.238543 
1 1 1    9    2   15 o  168.594   3.3754  372.418   14.862  385.001   21.601  361.107   20.479  171.113   4.8339  165.742   4.7313 5.370697 6.763994 
1 1 1    9    2   16 o  190.070   3.5444  473.642   17.593  455.514   24.110  494.287   25.730  186.036   4.9626  193.754   5.0850 -7.717697 7.105261 
1 1 1    9    2   17 o  158.640   3.3780  329.993   13.995  317.320   19.294  344.064   20.330  155.246   4.7589  161.639   4.8160 -6.393539 6.770629 
1 1 1    9    2   19 o  120.016   3.2680  189.091   10.243  186.379   14.300  191.949   14.679  118.839   4.6076  120.586   4.6612 -1.747543 6.554095 
1 1 1    9    2   20 o   52.789   3.7975   36.902   5.2002   38.979   7.2407   34.689   7.4731   53.941   5.2047   50.714   5.7439 3.226421 7.751183 
1 1 1    9    2   21 o   88.024   3.2946  102.101   7.5735  101.351   10.596  102.884   10.829   87.184   4.6707   87.815   4.7397 -0.6314468 6.654299 
1 1 1    9    2   22 o  133.978   3.3488  237.135   11.717  238.583   16.510  235.666   16.631  133.618   4.7313  132.756   4.7971 0.8619080 6.737755 
1 1 1    9    2   23 o  125.784   3.3798  209.609   11.102  201.035   15.135  219.597   16.336  122.339   4.7371  127.740   4.8969 -5.401031 6.813215 
1 1 1    9    2   24 o  103.266   3.3580  141.780   9.0559  150.864   13.113  133.498   12.521  105.577   4.7561   99.260   4.8303 6.317360 6.778810 
1 1 1    9    2   25 o   21.674   5.9727   6.7767   3.4891   2.8088   4.3772   13.691   5.7780   17.023   6.7028   30.262   7.3778 -13.23959 9.967956 
1 1 1    9    2   26 o   41.603   4.6479   23.975   4.9635   32.633   7.4295   16.995   6.6706   47.691   6.1054   33.252   7.8140 14.43928 9.916346 
1 1 1    9    2   28 o   50.875   4.4577   36.091   5.8629   39.003   8.4486   33.386   8.1425   51.202   6.4623   47.009   6.8326 4.192581 9.404551 
1 1 1    9    3    0 o  134.219   4.1837  235.493   14.665  235.493   14.665   0.0000   0.0000  134.219   4.1837  ?   ?  0.000000 4.183747 
1 1 1    9    3    1 o  209.111   3.4581  571.427   18.885  582.105   27.100  561.347   26.331  210.971   4.9187  207.179   4.8666 3.792267 6.919366 
1 1 1    9    3    2 o  360.731   4.9171  1701.99   46.322  1688.26   65.015  1716.16   66.014  358.976   6.9352  361.922   6.9843 -2.945496 9.842618 
1 1 1    9    3    3 o   19.837   6.0254   5.1709   3.3965   9.7378   4.8510   0.7789   4.7572   26.760   6.8977   16.327   6.7800 10.43358 9.671973 
1 1 1    9    3    4 o  175.729   3.2486  403.579   14.908  406.645   21.259  400.613   20.913  176.317   4.6169  175.008   4.5757 1.309830 6.500226 
1 1 1    9    3    5 o   54.291   3.4166   38.682   4.8194   40.711   6.9884   36.842   6.6552   55.563   4.8651   52.835   4.8784 2.728493 6.889729 
1 1 1    9    3    6 o  148.078   3.1260  286.629   12.088  270.713   16.480  305.170   17.786  143.832   4.3873  152.706   4.4599 -8.874161 6.256157 
1 1 1    9    3    7 o  159.953   3.2023  334.528   13.377  335.335   19.036  333.741   18.801  160.036   4.5547  159.660   4.5092 0.3765869 6.409211 
1 1 1    9    3    8 o  157.507   3.2045  324.454   13.181  328.699   18.951  320.476   18.347  158.404   4.5810  156.420   4.4913 1.984100 6.415384 
1 1 1    9    3    9 o  324.945   4.6338  1384.14   39.322  1350.30   54.291  1421.49   57.031  320.349   6.4894  328.624   6.6453 -8.275085 9.288324 
1 1 1    9    3   10 o  137.270   3.1206  246.546   11.187  254.317   16.157  239.390   15.504  139.271   4.4422  135.128   4.3935 4.142960 6.247916 
1 1 1    9    3   13 o  191.202   3.4855  478.945   17.404  465.983   24.112  493.043   25.146  188.294   4.9035  193.666   4.9719 -5.372299 6.983140 
1 1 1    9    3   14 o  254.282   4.0268  848.275   26.740  838.619   37.532  858.229   38.107  252.238   5.6977  255.161   5.7187 -2.923203 8.072611 
1 1 1    9    3   15 o   80.754   3.2105   85.424   6.7708   86.388   9.6156   84.476   9.5355   80.950   4.5671   80.045   4.5806 0.9053650 6.468438 
1 1 1    9    3   16 o   90.300   3.1831  106.839   7.5065  109.280   10.541  104.328   10.692   91.180   4.4267   88.947   4.6190 2.232689 6.397700 
1 1 1    9    3   17 o  118.429   3.2123  183.880   9.9350  175.423   13.569  193.654   14.587  115.449   4.5004  121.277   4.6056 -5.828148 6.439362 
1 1 1    9    3   18 o   92.109   3.2829  111.317   7.8970  108.217   10.583  115.212   11.862   90.631   4.4714   93.311   4.8847 -2.679741 6.622226 
1 1 1    9    3   19 o   44.544   4.1189   26.364   4.7371   26.034   6.5933   26.716   6.8105   43.866   5.9056   44.414   6.0274 -0.5488052 8.438321 
1 1 1    9    3   20 o   92.740   3.2952  113.169   7.9807  110.708   11.073  115.829   11.513   91.266   4.6613   93.331   4.7392 -2.064827 6.647336 
1 1 1    9    3   21 o   98.409   4.7279  129.069   12.151   0.0000   0.0000  129.069   12.151  ?   ?    98.409   4.7279 0.000000 4.727906 
1 1 1    9    3   22 o   77.614   3.3964   79.678   6.8842   82.401   9.6875   76.900   9.7847   78.315   4.7592   75.541   4.9879 2.773285 6.894172 
1 1 1    9    3   23 o   34.800   4.6681   16.555   4.1355   21.421   5.7064   11.174   6.0017   39.256   5.7354   27.648   7.9115 11.60812 9.771778 
1 1 1    9    3   24 o   55.560   3.8027   41.502   5.4844   40.565   7.5482   42.550   7.9821   54.144   5.4107   55.356   5.5985 -1.211323 7.785820 
1 1 1    9    3   25 o   17.529   6.3286   3.8645   3.7126   3.3787   5.1393   4.3947   5.3691   18.320   7.2473   19.496   7.4948 -1.176176 10.42566 
1 1 1    9    3   27 o   38.865   5.3053   21.655   5.2441   19.969   7.3955   23.359   7.4373   35.226   8.1936   38.669   7.6357 -3.442276 11.19999 
1 1 1    9    4    0 o  292.837   4.1980  1121.11   32.104  1123.29   45.568  1118.96   45.238  292.940   5.9565  292.379   5.9247 0.5610046 8.401306 
1 1 1    9    4    1 o  240.637   3.7188  756.877   23.370  754.053   32.993  759.720   33.108  240.068   5.2625  240.969   5.2611 -0.9005280 7.441271 
1 1 1    9    4    2 o  117.547   4.1306  180.658   12.680   0.0000   0.0000  180.658   12.680  ?   ?   117.547   4.1306 0.000000 4.130606 
1 1 1    9    4    3 o  170.581   3.1949  380.277   14.233  376.209   20.012  384.441   20.246  169.593   4.5185  171.438   4.5220 -1.845322 6.392571 
1 1 1    9    4    4 o  349.946   4.8219  1602.63   44.067  1597.28   62.194  1608.02   62.447  348.973   6.8243  350.142   6.8292 -1.169617 9.654524 
1 1 1    9    4    5 o  103.604   3.0002  140.298   8.1174  142.794   11.662  137.952   11.306  104.468   4.2744  102.685   4.2162 1.783592 6.003883 
1 1 1    9    4    6 o  161.362   3.1937  340.435   13.458  330.838   18.723  350.695   19.359  158.968   4.5098  163.668   4.5293 -4.699127 6.391643 
1 1 1    9    4    7 f  197.552   3.4402  510.497   17.748  511.571   25.160  509.434   25.040  197.585   4.8760  197.173   4.8629 0.4112854 6.886434 
1 1 1    9    4    8 o  247.229   3.8718  800.207   24.998  782.646   34.678  819.205   36.068  244.190   5.4379  249.806   5.5287 -5.616470 7.754865 
1 1 1    9    4    9 o  114.356   4.2920  171.392   12.818   0.0000   0.0000  171.392   12.818  ?   ?   114.356   4.2920 0.000000 4.292029 
1 1 1    9    4   12 o  154.463   3.2314  312.403   13.035  326.689   18.955  299.586   17.954  157.731   4.6016  151.055   4.5512 6.675278 6.472094 
1 1 1    9    4   13 o  178.561   3.4005  417.698   15.857  398.926   21.712  439.154   23.213  174.226   4.7720  182.777   4.8631 -8.550827 6.813364 
1 1 1    9    4   14 o  152.794   3.2917  305.837   13.135  310.637   18.641  301.105   18.510  153.741   4.6429  151.355   4.6829 2.385818 6.594388 
1 1 1    9    4   15 o   33.795   4.8061   15.318   4.1221   17.673   5.7827   12.886   5.8776   36.037   6.3778   30.544   7.4378 5.493334 9.797880 
1 1 1    9    4   16 o  105.741   3.1625  146.534   8.7331  132.522   11.682  164.287   13.149  100.378   4.4563  111.754   4.5054 -11.37576 6.336998 
1 1 1    9    4   17 o  119.720   3.2175  187.973   10.060  184.012   13.802  192.461   14.693  118.213   4.4706  120.854   4.6555 -2.640762 6.454496 
1 1 1    9    4   18 o   74.166   3.3581   72.227   6.5043   68.870   9.0054   75.889   9.4044   72.056   4.8133   75.661   4.7842 -3.604790 6.786497 
1 1 1    9    4   19 o  121.705   4.6933  196.019   14.917   0.0000   0.0000  196.019   14.917  ?   ?   121.705   4.6933 0.000000 4.693330 
1 1 1    9    4   20 o   52.912   3.8355   37.183   5.2640   41.104   7.3081   32.955   7.5887   55.297   5.1188   49.176   6.0357 6.120190 7.914049 
1 1 1    9    4   21 o   47.778   3.8723   30.451   4.7900   25.812   6.5551   35.765   7.0165   43.327   5.9504   51.353   5.3085 -8.026062 7.974127 
1 1 1    9    4   22 o   55.667   3.7662   41.353   5.4430   43.393   7.5950   39.200   7.8043   56.489   5.2070   53.468   5.6759 3.020634 7.702539 
1 1 1    9    4   23 o   61.226   3.6105   50.112   5.7473   43.261   7.5547   59.525   8.8552   56.164   5.2100   65.963   5.1822 -9.798546 7.348406 
1 1 1    9    4   24 o   44.824   7.8943   29.902   8.9035   31.459   14.827   29.024   11.135   42.147   12.542   42.475   10.172 -0.3276711 16.14835 
1 1 1    9    4   26 o   15.652   6.3386   2.1251   4.0266   1.4184   6.2151   2.6363   5.2860   17.515   7.5317   17.499   7.1953 0.1570320E-01 10.41630 
1 1 1    9    4   27 o   35.715   5.5263   18.515   4.9880   19.920   7.2301   17.238   6.8902   35.212   8.0393   32.618   8.1204 2.594101 11.42675 
1 1 1    9    5    0 o   95.219   2.8485  118.465   7.0833  118.665   10.028  118.267   10.007   95.269   4.0306   95.109   4.0288 0.1597748 5.698846 
1 1 1    9    5    1 o  364.661   4.9578  1739.95   47.214  1772.90   68.205  1709.64   65.424  367.700   7.1028  361.116   6.9373 6.584076 9.928561 
1 1 1    9    5    2 o  242.028   3.7560  765.868   23.740  757.811   33.324  774.170   33.829  240.598   5.3036  243.178   5.3268 -2.580444 7.516866 
1 1 1    9    5    3 o   86.900   4.2034   98.783   9.5393   0.0000   0.0000   98.783   9.5393  ?   ?    86.900   4.2034 0.000000 4.203430 
1 1 1    9    5    4 o   72.371   3.0649   68.464   5.7926   83.945   8.7742   56.504   7.7121   79.988   4.2153   65.549   4.5330 14.43835 6.190032 
1 1 1    9    5    5 o  154.468   3.1548  311.965   12.726  320.245   18.375  304.332   17.642  156.400   4.4988  152.471   4.4308 3.929245 6.314343 
1 1 1    9    5    6 o  118.787   3.0021  184.495   9.3129  191.803   13.515  177.889   12.851  121.033   4.2759  116.564   4.2215 4.468666 6.008726 
1 1 1    9    5    7 o  166.125   3.2287  361.012   14.007  368.765   20.118  353.717   19.514  167.744   4.5925  164.292   4.5482 3.452255 6.463555 
1 1 1    9    5    8 f  133.976   3.0883  234.822   10.805  249.178   15.747  222.047   14.854  137.879   4.3732  130.157   4.3701 7.722275 6.182463 
1 1 1    9    5   11 o  144.867   3.1806  274.754   12.033  277.274   17.020  272.236   17.015  145.343   4.4840  144.009   4.5243 1.333221 6.369904 
1 1 1    9    5   12 o  163.499   3.3062  350.115   14.117  362.511   20.391  338.706   19.563  166.111   4.7006  160.572   4.6651 5.539368 6.622589 
1 1 1    9    5   13 o  150.570   3.2538  296.964   12.794  312.379   18.536  282.935   17.682  154.187   4.6034  146.738   4.6142 7.448578 6.517845 
1 1 1    9    5   14 o  100.481   3.1580  132.252   8.2869  146.249   12.093  119.858   11.379  105.511   4.3886   95.494   4.5627 10.01623 6.330750 
1 1 1    9    5   15 o   19.972   6.0246   5.3165   3.4042   2.2600   4.3632   10.072   5.4422   17.046   6.6984   27.089   7.4572 -10.04292 10.02389 
1 1 1    9    5   16 o  125.659   3.2242  207.045   10.580  211.575   14.897  202.434   15.030  126.777   4.4996  123.976   4.6421 2.801117 6.464965 
1 1 1    9    5   17 o  122.132   3.2206  195.693   10.272  196.906   14.393  194.433   14.665  122.233   4.5089  121.434   4.6243 0.7988205 6.458642 
1 1 1    9    5   18 o   58.073   3.7174   44.550   5.6082   48.722   8.0155   40.550   7.8494   60.439   5.1266   54.997   5.5406 5.441708 7.548567 
1 1 1    9    5   19 o   42.866   5.9386   25.025   6.4694   25.025   6.4694   0.0000   0.0000   42.866   5.9386  ?   ?  0.000000 5.938571 
1 1 1    9    5   20 o   43.301   4.1045   25.078   4.5860   20.672   6.2135   30.351   6.7967   38.609   6.3858   47.219   5.6223 -8.609936 8.508137 
1 1 1    9    5   21 o   44.887   4.0454   26.999   4.6911   25.655   6.2158   28.777   7.1505   43.232   5.6399   45.621   6.1592 -2.389580 8.351251 
1 1 1    9    5   22 o   74.495   3.4296   73.649   6.6722   71.404   9.0919   76.269   9.8223   72.640   4.8201   74.959   5.0470 -2.318329 6.978925 
1 1 1    9    5   24 o   31.691   6.2234   14.561   4.9667   11.163   6.0452   21.619   8.7125   27.069   7.9971   36.987   9.0856 -9.917419 12.10378 
1 1 1    9    5   25 o   73.066   5.4745   75.185   10.370   0.0000   0.0000   75.185   10.370  ?   ?    73.066   5.4745 0.000000 5.474512 
1 1 1    9    5   26 f   27.579   6.3328   11.463   4.4648   13.177   6.2210   9.6427   6.4119   28.608   8.0094   24.641   8.3570 3.967323 11.57539 
1 1 1    9    5   27 o   20.290   6.8889   6.1180   4.3570   4.3567   6.1523   7.8901   6.1712   19.410   7.8439   22.637   8.1614 -3.227507 11.31974 
1 1 1    9    6    0 o   44.074   3.5813   25.563   4.0864   35.778   6.0678   17.085   5.5279   52.101   4.5039   35.602   6.1691 16.49871 7.638214 
1 1 1    9    6    1 o  234.138   5.2022  717.823   31.809   0.0000   0.0000  717.823   31.809  ?   ?   234.138   5.2022 0.000000 5.202193 
1 1 1    9    6    2 o  222.804   3.5893  649.138   20.884  641.688   29.240  656.895   29.839  221.364   5.0580  223.966   5.1016 -2.602158 7.183969 
1 1 1    9    6    3 o  130.487   3.0023  222.577   10.231  225.047   14.577  220.180   14.362  131.135   4.2567  129.710   4.2399 1.424484 6.007998 
1 1 1    9    6    4 o  164.066   3.1842  351.974   13.643  365.286   19.792  339.922   18.832  167.019   4.5377  161.122   4.4756 5.896561 6.373506 
1 1 1    9    6    5 o   82.217   4.2708   88.754   9.1383   88.754   9.1383   0.0000   0.0000   82.217   4.2708  ?   ?  0.000000 4.270772 
1 1 1    9    6    6 o  198.116   3.4599  513.605   17.901  526.326   25.874  501.926   24.793  200.332   4.9455  195.649   4.8523 4.682877 6.928443 
1 1 1    9    6    7 o  113.193   2.9896  167.602   8.8374  159.022   12.171  177.173   12.853  110.158   4.2306  116.275   4.2328 -6.116707 5.984561 
1 1 1    9    6    9 o  132.177   4.3574  229.157   15.041  239.047   21.307  219.333   21.236  134.717   6.0563  128.996   6.3037 5.720901 8.741618 
1 1 1    9    6   10 o   94.373   3.0711  116.577   7.5690  116.207   10.516  116.974   10.903   94.116   4.2786   94.411   4.4219 -0.2946930 6.153042 
1 1 1    9    6   11 o   66.324   3.2555   57.607   5.6387   69.565   8.2135   46.947   7.7549   72.672   4.3477   59.545   5.0341 13.12733 6.651703 
1 1 1    9    6   12 o  113.945   3.1300  170.022   9.3140  167.959   13.003  172.196   13.348  113.092   4.4026  114.501   4.4639 -1.408669 6.269712 
1 1 1    9    6   13 o   56.983   3.5391   42.727   5.2406   39.559   7.0947   46.531   7.7745   54.599   5.0323   59.245   5.0739 -4.645191 7.146233 
1 1 1    9    6   14 o  115.984   3.1731  176.251   9.6113  170.503   13.212  182.714   14.008  113.892   4.4420  117.881   4.5502 -3.988647 6.358924 
1 1 1    9    6   15 o   53.014   3.7196   37.072   5.1171   36.877   7.1623   37.275   7.3134   52.605   5.2850   52.872   5.3711 -0.2675056 7.535314 
1 1 1    9    6   16 o   33.164   4.9518   14.824   4.1574   13.917   5.9232   15.705   5.8366   31.668   7.3104   33.753   6.8553 -2.085531 10.02182 
1 1 1    9    6   17 o  123.862   3.2655  201.438   10.563  201.202   14.731  201.687   15.155  123.464   4.5688  123.575   4.6959 -0.1112518 6.551719 
1 1 1    9    6   18 o   70.028   3.4407   64.525   6.2923   55.460   8.3961   76.140   9.5038   64.460   5.0273   75.643   4.8363 -11.18310 6.975939 
1 1 1    9    6   19 o   75.186   3.4404   74.563   6.7553   81.679   9.6569   67.744   9.4531   78.201   4.7511   71.059   5.1285 7.142006 6.991001 
1 1 1    9    6   20 o   77.334   3.3722   79.029   6.8104   84.692   9.6760   73.469   9.5874   79.493   4.6816   73.887   4.9980 5.606171 6.848195 
1 1 1    9    6   21 o   31.282   5.0007   13.481   3.9477   13.470   5.0048   13.498   6.4225   30.803   6.4293   30.379   7.9889 0.4246407 10.25467 
1 1 1    9    6   23 o   34.781   4.9164   16.811   4.3412   13.090   5.6076   22.376   6.8582   29.629   7.2957   39.160   6.9611 -9.531900 10.08384 
1 1 1    9    6   24 o   49.639   4.2052   33.677   5.4001   41.262   7.8217   26.768   7.4646   54.075   5.6209   42.623   6.9452 11.45141 8.934828 
1 1 1    9    6   25 f   81.130   5.3887   93.170   11.352   0.0000   0.0000   93.170   11.352  ?   ?    81.130   5.3887 0.000000 5.388656 
1 1 1    9    6   26 o   34.996   8.2673   19.955   7.4355   0.0000   0.0000   19.955   7.4355  ?   ?    34.996   8.2673 0.000000 8.267263 
1 1 1    9    7    0 o  163.667   3.1371  350.191   13.409  352.444   19.077  347.990   18.851  164.094   4.4516  163.056   4.4269 1.038025 6.278096 
1 1 1    9    7    1 o  245.259   3.7814  786.883   24.220  775.934   33.856  798.360   34.663  243.327   5.3278  246.810   5.3778 -3.482864 7.570136 
1 1 1    9    7    2 o  129.573   2.9721  219.497   10.057  210.484   13.888  229.435   14.583  126.808   4.1937  132.392   4.2179 -5.583542 5.947940 
1 1 1    9    7    3 o  157.262   3.1314  323.414   12.860  317.912   17.964  329.198   18.419  155.805   4.4151  158.543   4.4485 -2.737946 6.267562 
1 1 1    9    7    4 o  193.264   3.3904  488.661   17.112  482.655   23.866  495.014   24.547  191.892   4.7625  194.321   4.8371 -2.429474 6.788157 
1 1 1    9    7    5 o  224.459   3.6488  659.514   21.389  656.296   30.078  662.806   30.421  223.634   5.1501  224.733   5.1833 -1.099106 7.306903 
1 1 1    9    7    6 o   77.310   3.0172   78.191   6.0916   71.728   8.3262   85.636   8.9359   73.845   4.3365   80.721   4.2540 -6.875259 6.074645 
1 1 1    9    7    8 o  225.124   3.7023  663.959   21.766  657.863   30.373  670.394   31.208  223.732   5.1984  225.826   5.2917 -2.094360 7.417939 
1 1 1    9    7    9 o  114.027   3.0610  170.191   9.1151  172.005   12.850  168.353   12.932  114.499   4.2975  113.267   4.3717 1.231544 6.130301 
1 1 1    9    7   10 o   63.725   3.2715   53.323   5.4261   60.418   7.9742   47.204   7.4047   67.679   4.5379   59.748   4.7858 7.931698 6.595208 
1 1 1    9    7   11 o  101.943   3.0929  136.082   8.2342  129.247   11.296  143.831   12.028   99.212   4.3600  104.655   4.4007 -5.442535 6.194820 
1 1 1    9    7   12 o  103.087   3.1520  139.193   8.4858  146.937   12.165  131.854   11.843  105.760   4.4045  100.168   4.5272 5.592316 6.316270 
1 1 1    9    7   13 o   31.245   4.8776   13.148   3.8499   12.826   5.2062   13.537   5.7191   30.533   6.7121   31.324   7.1489 -0.7913094 9.806101 
1 1 1    9    7   14 o  145.840   3.2598  278.840   12.415  273.799   17.194  284.333   17.946  144.240   4.5645  146.960   4.6761 -2.720108 6.534533 
1 1 1    9    7   15 o   46.195   3.8923   28.241   4.6519   30.359   6.4605   25.961   6.7037   47.652   5.2803   43.860   6.0108 3.791527 8.000676 
1 1 1    9    7   16 o   92.249   3.2499  111.705   7.8292  114.313   10.851  108.874   11.307   93.103   4.4630   90.670   4.7923 2.432205 6.548572 
1 1 1    9    7   17 o   85.789   3.3309   96.748   7.4625  105.372   10.502   87.952   10.606   89.169   4.5247   81.304   5.0196 7.865067 6.757911 
1 1 1    9    7   18 o   20.114   6.1286   5.4787   3.5099   4.2808   4.5263   7.2854   5.5588   19.276   6.9834   23.486   7.7792 -4.209415 10.45389 
1 1 1    9    7   19 o   96.399   3.2876  122.643   8.2765  131.027   11.902  114.793   11.517   99.139   4.5972   92.605   4.7784 6.534660 6.630802 
1 1 1    9    7   20 o   54.130   5.4760   39.988   7.6346   0.0000   0.0000   39.988   7.6346  ?   ?    54.130   5.4760 0.000000 5.476042 
1 1 1    9    7   22 o   63.231   3.6711   53.658   6.0359   63.738   8.8043   44.718   8.2911   68.182   4.9790   56.641   5.6817 11.54062 7.554591 
1 1 1    9    7   23 o   41.806   4.4368   24.025   4.7699   34.001   7.0158   15.450   6.5045   49.155   5.5633   31.757   7.8804 17.39815 9.646325 
1 1 1    9    7   24 o   31.613   6.1516   14.686   4.8959   16.301   6.9781   13.120   6.8708   32.023   8.2822   28.601   8.5437 3.421495 11.89909 
1 1 1    9    7   25 o   28.810   5.9900   12.359   4.3598   14.366   6.3083   10.524   6.0322   29.838   7.9516   25.566   8.0753 4.272514 11.33307 
1 1 1    9    8    0 o   82.252   2.9122   88.453   6.2555   94.115   8.8700   82.849   8.8234   84.796   4.0055   79.432   4.2692 5.363838 5.854054 
1 1 1    9    8    1 o  123.618   2.9322  199.813   9.4661  205.990   13.486  193.815   13.290  125.430   4.1172  121.662   4.1828 3.768509 5.869179 
1 1 1    9    8    2 o  184.749   3.2966  446.521   15.905  443.693   22.299  449.451   22.694  183.994   4.6406  185.176   4.6928 -1.182297 6.599840 
1 1 1    9    8    3 o   34.901   4.1402   16.178   3.7000   19.072   5.2168   13.249   5.2484   37.730   5.4527   31.142   6.6553 6.587791 8.603777 
1 1 1    9    8    4 o  205.127   3.4872  550.785   18.681  556.046   26.481  545.574   26.357  205.852   4.9259  203.900   4.9497 1.952408 6.983144 
1 1 1    9    8    5 o  171.966   3.2588  387.048   14.635  398.758   20.891  375.764   20.508  174.348   4.5884  169.238   4.6402 5.110291 6.525669 
1 1 1    9    8    7 f  152.642   3.1817  304.998   12.683  309.503   17.918  300.476   17.955  153.579   4.4676  151.310   4.5437 2.268997 6.372198 
1 1 1    9    8    8 o   82.163   3.0767   88.371   6.6017   98.168   9.4867   79.172   9.1928   86.504   4.1994   77.521   4.5609 8.983604 6.199725 
1 1 1    9    8    9 o   24.376   5.5653   8.1359   3.4649   3.7553   4.4719   14.716   5.4809   18.842   6.9237   32.796   6.6274 -13.95403 9.584372 
1 1 1    9    8   10 o  189.163   3.4782  468.920   17.182  478.658   24.552  459.572   24.054  190.772   4.9282  186.930   4.9274 3.841904 6.968897 
1 1 1    9    8   11 o   88.498   3.1434  102.585   7.2650  106.722   10.272   98.446   10.276   90.136   4.3639   86.427   4.5691 3.708344 6.318258 
1 1 1    9    8   12 o   95.525   3.1243  119.542   7.7941  126.859   10.979  112.109   11.067   98.265   4.2783   92.333   4.5895 5.931732 6.274303 
1 1 1    9    8   13 o   85.493   3.2309   95.813   7.2135   86.999   9.5764  107.373   10.967   81.189   4.5347   90.194   4.6722 -9.005035 6.511028 
1 1 1    9    8   14 o   53.615   3.6388   37.919   5.0648   33.164   6.7006   44.257   7.7359   49.842   5.2255   57.660   5.1931 -7.817959 7.367101 
1 1 1    9    8   15 o   93.481   3.2876  114.712   8.0259  117.900   11.121  111.246   11.594   94.553   4.5039   91.648   4.8614 2.905365 6.627133 
1 1 1    9    8   16 o   85.600   3.3565   96.307   7.5032   93.914   10.087   99.273   11.227   84.165   4.6066   86.427   4.9954 -2.261429 6.795163 
1 1 1    9    8   17 o   64.855   3.5375   55.598   5.9689   56.629   8.1134   54.381   8.8124   65.126   4.8043   63.645   5.3516 1.481071 7.191755 
1 1 1    9    8   18 o   65.921   3.4893   57.558   5.9856   55.527   8.1878   59.890   8.7721   64.297   4.9134   66.729   5.0718 -2.431923 7.061509 
1 1 1    9    8   19 o  103.038   3.3479  140.420   9.0087  149.592   12.913  131.723   12.574  105.710   4.6775   99.099   4.8587 6.610558 6.744360 
1 1 1    9    8   21 o   65.962   3.6174   58.264   6.2076   54.041   8.4398   63.242   9.1623   62.693   5.2019   67.843   5.2112 -5.150005 7.363178 
1 1 1    9    8   22 o   61.788   3.7963   51.524   6.0961   62.651   9.0468   42.270   8.2504   67.235   5.1926   54.721   5.8647 12.51328 7.833094 
1 1 1    9    8   23 o   14.139   5.9398   0.9336   3.7139  -1.6186   5.3256   3.3499   5.1820   14.578   6.5814   18.165   7.2483 -3.587601 9.790484 
1 1 1    9    8   24 o   33.893   5.5906   16.675   4.7757   19.277   7.2317   14.663   6.3598   34.688   8.1256   30.268   7.9451 4.420279 11.36441 
1 1 1    9    8   25 o   15.994   6.5860   2.1666   4.4367   8.8496   6.5607  -3.4652   6.0226   23.620   8.4258   14.247   6.6363 9.372804 10.72543 
1 1 1    9    9    0 o  202.116   3.4397  534.609   18.156  559.042   26.418  512.737   24.994  206.447   4.9000  197.723   4.8404 8.723907 6.887644 
1 1 1    9    9    1 o   91.471   4.1410  109.623   9.8919   0.0000   0.0000  109.623   9.8919  ?   ?    91.471   4.1410 0.000000 4.140996 
1 1 1    9    9    2 o  214.784   3.5511  603.968   19.919  627.004   28.826  582.917   27.556  218.547   5.0506  210.733   5.0071 7.813766 7.111967 
1 1 1    9    9    3 o   41.245   3.7145   22.460   3.9580   20.830   5.2954   24.522   5.9578   39.477   5.2679   42.858   5.4460 -3.381165 7.576970 
1 1 1    9    9    6 o  217.044   3.6206  617.198   20.522  611.761   28.484  623.067   29.593  215.741   5.0556  217.683   5.2056 -1.941635 7.256563 
1 1 1    9    9    7 o   63.563   3.2425   53.046   5.3646   47.684   7.1172   60.101   8.1633   60.086   4.5699   67.484   4.6606 -7.397144 6.527283 
1 1 1    9    9    8 o   47.787   3.6001   30.098   4.4599   32.671   6.0174   26.963   6.6434   49.645   4.6971   44.861   5.8068 4.783543 7.468716 
1 1 1    9    9    9 o   73.425   3.1926   70.614   6.1219   70.745   8.3611   70.462   8.9882   73.263   4.3903   73.060   4.7363 0.2028809 6.458117 
1 1 1    9    9   10 o   75.652   3.1894   74.976   6.3011   80.653   8.7827   68.954   9.0454   78.242   4.3150   72.242   4.8222 5.999443 6.470906 
1 1 1    9    9   11 o   74.245   3.2024   72.229   6.2092   75.505   8.5974   68.657   8.9773   75.672   4.3691   72.074   4.7969 3.598389 6.488361 
1 1 1    9    9   12 o   74.000   3.2539   71.793   6.2884   66.177   8.4426   78.790   9.4244   70.761   4.5935   77.216   4.6959 -6.454872 6.568953 
1 1 1    9    9   13 o   34.500   4.5612   15.947   4.0088   13.107   5.4177   19.384   5.9596   30.779   6.9096   37.732   6.2679 -6.953537 9.328899 
1 1 1    9    9   14 o   35.707   4.7420   17.116   4.3126   16.286   5.5969   18.330   6.7659   34.436   6.4609   36.369   7.3759 -1.933014 9.805490 
1 1 1    9    9   15 f   98.714   3.2828  128.033   8.4628  118.566   11.220  140.525   12.889   94.727   4.5356  103.057   4.7890 -8.329803 6.595935 
1 1 1    9    9   16 o   26.831   5.7463   9.9757   3.9051   9.3110   4.9449   11.077   6.3654   25.818   7.1087   28.114   8.1779 -2.296612 10.83570 
1 1 1    9    9   17 o   79.294   3.4391   83.010   7.1217   88.932   10.052   77.043   10.091   81.543   4.7409   75.722   5.1332 5.821449 6.987545 
1 1 1    9    9   18 o   24.619   10.213   4.2757   10.778   0.0000   0.0000   4.2757   10.778  ?   ?    24.619   10.213 0.000000 10.21292 
1 1 1    9    9   20 o   65.660   4.1742   58.157   7.1204   55.471   8.6397   63.845   12.572   63.531   5.2546   66.672   7.3420 -3.141685 9.028625 
1 1 1    9    9   21 o   51.411   3.9877   35.808   5.3120   40.442   7.5287   31.214   7.4961   53.855   5.4270   46.744   6.3013 7.111523 8.316154 
1 1 1    9    9   22 o   64.772   3.8418   56.849   6.4695   66.799   9.6735   48.798   8.7019   69.032   5.4091   58.688   5.7516 10.34447 7.895529 
1 1 1    9    9   23 o   57.299   4.1974   45.211   6.2371   54.033   9.3448   38.123   8.3757   61.156   5.9254   50.858   6.4512 10.29798 8.759456 
1 1 1    9    9   24 f   12.632   5.7075  -1.2592   4.0147  -0.5845   5.5049  -2.0259   5.8678   15.180   6.7852   14.789   6.7670 0.3908272 9.582838 
1 1 1    9   10    0 o  120.956   2.9402  191.411   9.2875  184.404   12.619  199.695   13.719  118.615   4.0736  123.414   4.2567 -4.798767 5.891844 
1 1 1    9   10    1 o  176.118   3.2478  406.009   14.938  394.370   20.329  419.668   22.023  173.381   4.4898  178.813   4.7161 -5.431442 6.511555 
1 1 1    9   10    2 o   55.580   3.2118   40.570   4.6419   44.956   6.4162   35.753   6.7240   58.399   4.2358   51.933   5.0204 6.466328 6.568649 
1 1 1    9   10    4 o   40.191   3.8404   21.364   3.9819   22.814   5.3394   19.548   5.9769   41.362   5.0477   38.019   6.2359 3.342682 8.022878 
1 1 1    9   10    5 o   83.185   3.0543   90.587   6.6352   92.648   9.0627   88.205   9.7411   84.037   4.1294   81.828   4.5767 2.209000 6.164315 
1 1 1    9   10    6 f   67.475   3.2166   59.625   5.6681   65.283   7.8435   53.441   8.2003   70.395   4.2869   63.558   4.9802 6.836582 6.571184 
1 1 1    9   10    7 o   81.806   3.1221   87.640   6.6700   86.120   9.0953   89.410   9.8109   80.872   4.3222   82.365   4.5792 -1.492958 6.296852 
1 1 1    9   10    8 o  123.831   4.4716  201.478   14.461   0.0000   0.0000  201.478   14.461  ?   ?   123.831   4.4716 0.000000 4.471602 
1 1 1    9   10    9 o  103.546   3.0837  140.438   8.3386  146.068   11.680  134.583   11.909  105.455   4.2410  101.186   4.5067 4.269020 6.188378 
1 1 1    9   10   10 o   95.239   3.1310  118.849   7.7875  124.809   10.785  112.355   11.257   97.459   4.2374   92.289   4.6859 5.170578 6.317690 
1 1 1    9   10   11 o   14.971   5.9093   1.6693   3.4099   0.8871   4.2833   3.0229   5.6345   15.563   6.4456   19.397   7.6153 -3.834727 9.976961 
1 1 1    9   10   12 o  108.664   3.1910  154.878   9.0555  168.085   12.910  142.086   12.705  112.981   4.3755  103.812   4.6864 9.168755 6.411526 
1 1 1    9   10   13 o   73.348   3.3846   70.652   6.4831   74.284   8.7717   66.278   9.6247   74.914   4.5045   70.570   5.2602 4.344177 6.925334 
1 1 1    9   10   14 o   54.831   3.7470   39.760   5.3333   39.158   7.0475   40.567   8.1587   54.135   5.0430   54.918   5.7752 -0.7831001 7.667151 
1 1 1    9   10   15 o   50.529   3.8360   33.885   5.0241   32.333   6.5635   36.082   7.8076   49.017   5.2071   51.603   5.8997 -2.586033 7.868911 
1 1 1    9   10   16 o   72.804   3.5326   70.020   6.7166   75.326   9.3474   64.355   9.6576   75.005   4.7972   69.075   5.3966 5.930588 7.220515 
1 1 1    9   10   18 o   64.742   3.5881   55.836   6.0428   56.801   8.3015   54.748   8.8131   64.731   4.9482   63.335   5.3793 1.396637 7.308981 
1 1 1    9   10   19 o   65.482   3.6680   57.405   6.2474   54.170   8.2814   61.677   9.5172   62.895   5.0854   66.880   5.4977 -3.984631 7.489026 
1 1 1    9   10   20 o   12.646   5.4974  -0.1979   3.3837   1.0460   4.3780  -2.0434   5.3326   15.333   6.4456   14.482   6.5576 0.8515358 9.194986 
1 1 1    9   10   21 o   29.270   8.0682   13.313   6.3657   0.0000   0.0000   13.313   6.3657  ?   ?    29.270   8.0682 0.000000 8.068199 
1 1 1    9   10   22 o   88.865   3.6544  106.915   8.4808  135.735   13.417   87.736   10.945   98.180   5.2518   78.777   5.3518 19.40276 7.498149 
1 1 1    9   10   23 f   12.020   5.5189  -2.0091   3.9494  -2.0217   5.5647  -1.9964   5.6062   14.408   6.5914   14.475   6.6200 -0.6771278E-01 9.341952 
1 1 1    9   11    0 o   54.010   3.2698   38.332   4.5902   41.945   6.2187   34.007   6.8038   56.391   4.2541   50.595   5.2245 5.795338 6.737401 
1 1 1    9   11    1 o   52.111   4.7961   35.966   6.4537   35.966   6.4537   0.0000   0.0000   52.111   4.7961  ?   ?  0.000000 4.796096 
1 1 1    9   11    3 o  169.377   3.2642  375.727   14.439  375.819   20.090  375.628   20.765  169.161   4.5477  169.084   4.7026 0.7695007E-01 6.541841 
1 1 1    9   11    4 o  180.080   3.3593  424.824   15.798  439.252   22.501  410.796   22.186  182.825   4.7127  176.781   4.8057 6.043533 6.730875 
1 1 1    9   11    5 o   66.426   3.1918   57.792   5.5369   62.642   7.6791   52.540   7.9910   68.942   4.2864   63.020   4.8938 5.921730 6.505583 
1 1 1    9   11    6 o  132.975   3.1323  231.599   10.878  249.536   15.644  214.811   15.135  137.834   4.3461  127.852   4.5329 9.982338 6.279794 
1 1 1    9   11    7 o   21.997   5.7738   6.6182   3.3587   10.705   4.4240   1.0578   5.1605   27.919   6.2262   17.073   7.0734 10.84579 9.423323 
1 1 1    9   11    8 o   34.528   4.4964   15.934   3.9583   13.353   5.0228   20.163   6.4302   31.211   6.3777   38.483   6.6379 -7.272245 9.205264 
1 1 1    9   11    9 o   70.964   3.2704   66.017   6.0608   72.096   8.4201   59.482   8.7308   73.916   4.3816   66.996   5.0268 6.919464 6.668304 
1 1 1    9   11   10 o  129.404   3.2137  219.588   10.860  221.240   14.896  217.714   15.868  129.649   4.3995  128.533   4.7273 1.116043 6.457777 
1 1 1    9   11   11 o   18.154   6.3679   3.8956   3.7335  -0.9864   4.6974   12.269   6.1520   14.674   6.4259   29.705   7.8223 -15.03076 10.12327 
1 1 1    9   11   12 o   64.547   3.4667   54.898   5.8222   46.287   7.4186   68.706   9.3947   58.983   4.8594   71.894   5.0355 -12.91096 6.997874 
1 1 1    9   11   13 o   56.218   3.6755   41.782   5.3665   38.404   7.0367   46.477   8.2968   53.580   5.0900   58.889   5.4568 -5.309719 7.462250 
1 1 1    9   11   14 o   40.464   4.2296   21.895   4.4035   21.760   5.7572   22.086   6.8358   39.969   5.6750   39.934   6.7983 0.3564453E-01 8.855643 
1 1 1    9   11   15 o   82.896   3.4354   90.741   7.4371   96.184   10.283   84.770   10.769   84.830   4.6594   79.385   5.2239 5.444351 6.999920 
1 1 1    9   11   17 o   77.571   3.4626   79.840   7.0144   86.208   9.7899   73.122   10.055   79.940   4.7102   73.295   5.2887 6.645309 7.082089 
1 1 1    9   11   18 o   44.006   4.2973   26.283   4.8756   20.195   6.3168   35.256   7.6683   37.509   6.6941   50.214   5.9644 -12.70432 8.965777 
1 1 1    9   11   19 o   55.693   3.8904   41.894   5.6228   35.077   7.3755   51.354   8.6886   49.956   5.7588   60.693   5.5429 -10.73653 7.993013 
1 1 1    9   11   20 o   21.946   6.6282   7.0711   4.1186   6.6495   5.5671   7.5808   6.1214   21.799   7.7631   22.980   8.1451 -1.181000 11.25204 
1 1 1    9   11   21 o   58.911   5.0762   48.749   7.7334   71.664   13.855   38.378   9.3204   68.299   7.9144   50.417   7.2906 17.88136 10.76058 
1 1 1    9   11   22 o   22.126   6.8896   7.5225   4.4074   6.0975   6.5358   8.7109   5.9688   21.112   8.2263   23.482   8.0620 -2.369532 11.51815 
1 1 1    9   11   23 o   26.924   6.3966   11.150   4.4311   11.036   6.2831   11.263   6.2501   25.743   8.2533   26.004   8.2205 -0.2613144 11.64872 
1 1 1    9   12    1 o  203.176   3.5066  540.958   18.606  545.346   26.074  536.406   26.560  203.652   4.9025  201.937   5.0363 1.715088 7.028437 
1 1 1    9   12    2 o  161.963   3.2538  343.615   13.762  348.296   19.205  338.673   19.732  162.824   4.5166  160.516   4.7070 2.307022 6.523463 
1 1 1    9   12    3 o   99.769   3.0189  130.338   7.8657  137.760   10.971  122.490   11.283  102.450   4.1007   96.558   4.4744 5.891914 6.069239 
1 1 1    9   12    4 o   67.629   3.2360   59.920   5.7152   60.679   7.6952   58.987   8.5350   67.826   4.3676   66.778   4.9290 1.048248 6.585681 
1 1 1    9   12    5 o   76.206   3.1730   76.081   6.3147   82.097   8.7330   69.489   9.1416   78.945   4.2515   72.510   4.8556 6.434990 6.453883 
1 1 1    9   12    6 o   41.959   3.9532   23.313   4.2808   24.511   5.5588   21.567   6.7103   42.848   5.0657   39.819   6.6902 3.028629 8.391665 
1 1 1    9   12    7 o   95.907   3.1556  120.543   7.9037  126.058   10.998  114.654   11.365   97.925   4.3008   93.335   4.6628 4.589325 6.343380 
1 1 1    9   12    8 o  146.268   3.2903  280.565   12.568  287.803   17.608  273.047   17.946  147.849   4.5603  143.953   4.7736 3.896729 6.601772 
1 1 1    9   12    9 o   64.723   3.4450   55.141   5.8020   68.515   8.1928   41.685   8.2177   72.002   4.3778   55.819   5.7181 16.18331 7.201478 
1 1 1    9   12   10 o   37.910   4.4945   19.206   4.3631   18.674   5.6337   20.003   6.8968   37.042   6.0313   38.081   7.1987 -1.039211 9.391410 
1 1 1    9   12   11 o   59.947   3.5800   47.423   5.5789   46.319   7.3154   48.957   8.6249   58.998   4.7893   60.484   5.5212 -1.485619 7.309010 
1 1 1    9   12   12 o   57.121   3.7006   43.160   5.4905   46.115   7.3048   39.322   8.3242   58.800   4.7988   53.934   6.0123 4.865978 7.692623 
1 1 1    9   12   13 o   97.955   4.9940  128.132   12.733   0.0000   0.0000  128.132   12.733  ?   ?    97.955   4.9940 0.000000 4.994041 
1 1 1    9   12   15 o   55.913   3.7377   41.666   5.4264   45.629   7.4408   37.165   7.9307   58.091   4.9520   51.987   5.9486 6.104534 7.740023 
1 1 1    9   12   16 o   24.713   5.9542   8.6782   3.7973   11.226   4.9417   5.0044   5.9338   27.910   6.8344   20.957   7.9210 6.952936 10.46187 
1 1 1    9   12   17 o   52.576   3.8803   37.198   5.2901   44.405   7.4127   29.718   7.5520   56.911   5.0396   45.742   6.5053 11.16958 8.228986 
1 1 1    9   12   18 o   33.413   5.1374   15.639   4.3392   22.382   5.8364   7.3059   6.4885   39.760   5.7909   23.081   8.3614 16.67890 10.17090 
1 1 1    9   12   19 o   20.312   6.3524   5.9503   3.7424   6.6550   5.1020   5.1295   5.5061   21.608   7.4516   20.188   7.6301 1.420006 10.66517 
1 1 1    9   12   20 o   50.354   4.4283   35.085   5.7641   32.181   7.8125   38.554   8.5394   46.683   6.5916   51.193   6.5366 -4.510315 9.283078 
1 1 1    9   12   21 o   38.536   8.1735   24.015   7.9707   24.015   7.9707   0.0000   0.0000   38.536   8.1735  ?   ?  0.000000 8.173510 
1 1 1    9   12   22 o   18.120   6.8499   4.3523   4.4381   2.5100   6.3710   6.0892   6.1860   18.028   7.6853   20.755   8.0264 -2.727169 11.11249 
1 1 1    9   13    0 o  145.932   3.1345  278.939   11.946  289.297   16.854  268.482   16.934  148.406   4.3487  142.930   4.5368 5.476028 6.284422 
1 1 1    9   13    1 o  138.373   3.1437  250.808   11.360  248.887   15.554  253.004   16.631  137.648   4.3270  138.730   4.5905 -1.082001 6.308408 
1 1 1    9   13    2 f   72.461   3.1441   68.783   5.9497   75.629   8.1810   61.097   8.6685   75.779   4.1497   67.960   4.9174 7.818520 6.434378 
1 1 1    9   13    3 o   41.931   3.8956   23.272   4.2171   27.020   5.6253   18.462   6.3720   45.055   4.8577   36.735   6.8953 8.320641 8.434622 
1 1 1    9   13    4 o  177.427   3.3886  412.715   15.701  410.797   21.739  414.806   22.702  176.683   4.7114  177.488   4.8978 -0.8045654 6.796015 
1 1 1    9   13    5 o   37.728   4.1247   18.923   3.9978   19.301   5.2544   18.402   6.1607   37.859   5.4733   36.694   6.6748 1.164566 8.631932 
1 1 1    9   13    6 o  119.543   3.1556  187.347   9.8515  193.912   13.819  180.563   14.048  121.401   4.3588  117.099   4.5937 4.302055 6.332558 
1 1 1    9   13    7 o   26.966   5.5131   9.9626   3.7515   16.954   5.0770   1.5546   5.5675   35.357   5.6917   18.007   7.3920 17.34993 9.329345 
1 1 1    9   13    8 o   75.544   3.3352   74.909   6.5799   83.833   9.3235   66.054   9.2872   79.623   4.5023   70.521   5.0768 9.102470 6.785592 
1 1 1    9   13    9 f   23.417   6.0045   7.5715   3.6894   15.217   5.1082  -0.7659   5.3343   33.317   6.0956   15.835   6.8931 17.48139 9.201646 
1 1 1    9   13   10 o   99.895   3.2427  131.129   8.4596  124.217   11.311  139.905   12.745   96.953   4.4672  102.814   4.7465 -5.861450 6.518087 
1 1 1    9   13   11 o  155.486   3.4139  318.326   13.862  339.349   19.777  298.022   19.436  159.925   4.7353  149.750   4.9699 10.17499 6.864647 
1 1 1    9   13   12 o   69.869   3.4395   64.413   6.2759   68.390   8.5572   59.784   9.2322   71.560   4.6034   66.623   5.3514 4.936897 7.058883 
1 1 1    9   13   14 o   91.463   3.3571  110.748   8.0186  115.571   10.952  105.175   11.772   92.921   4.5132   88.193   5.1335 4.727951 6.835361 
1 1 1    9   13   15 o   63.441   3.6883   53.756   6.0842   57.768   8.3610   49.239   8.8704   65.203   4.9470   59.758   5.7551 5.445271 7.589101 
1 1 1    9   13   16 f   39.945   4.1739   21.681   4.2898   25.017   5.8057   17.670   6.3664   42.432   5.3588   34.691   7.2603 7.740826 9.023755 
1 1 1    9   13   17 o   44.434   4.2937   26.976   4.9203   39.525   6.9354   14.259   6.9816   53.446   5.0281   30.322   8.4833 23.12318 9.861470 
1 1 1    9   13   18 o   16.783   6.0754   3.5502   3.4247   3.0458   4.4178   4.3099   5.4214   17.150   6.7399   19.304   7.5004 -2.154734 10.08376 
1 1 1    9   13   19 o   39.352   7.4665   23.776   7.3925   0.0000   0.0000   23.776   7.3925  ?   ?    39.352   7.4665 0.000000 7.466516 
1 1 1    9   13   21 f   26.849   7.0435   11.441   5.0003   7.7036   6.8201   15.785   7.3527   22.370   8.4830   30.216   8.7893 -7.846512 12.21527 
1 1 1    9   14    0 o   98.607   3.0253  127.370   7.7906  129.140   10.668  125.347   11.404   99.156   4.1197   97.637   4.4724 1.518303 6.080678 
1 1 1    9   14    1 o   58.652   3.4031   45.256   5.1902   43.937   6.8381   47.047   7.9715   57.614   4.5827   59.522   5.1799 -1.908169 6.916109 
1 1 1    9   14    2 o   80.224   3.1606   84.351   6.6218   92.658   9.2880   75.763   9.4431   83.851   4.2555   75.700   4.8016 8.150795 6.415920 
1 1 1    9   14    3 o  135.804   3.1733  241.768   11.254  242.260   15.503  241.219   16.364  135.702   4.3747  135.350   4.6295 0.3524475 6.369449 
1 1 1    9   14    4 o  137.819   3.1870  249.071   11.471  252.309   15.965  245.615   16.492  138.442   4.4156  136.540   4.6252 1.902512 6.394531 
1 1 1    9   14    5 o   31.467   4.7370   13.342   3.7720   10.291   4.7994   18.272   6.1006   27.265   6.7712   36.509   6.6432 -9.243868 9.485826 
1 1 1    9   14    6 o   79.082   3.3357   82.097   6.8892   82.593   9.2848   81.490   10.276   79.022   4.5179   78.366   5.0480 0.6555405 6.774470 
1 1 1    9   14    7 o   84.928   3.2512   94.709   7.2110  105.727   10.024   82.892   10.381   89.548   4.2863   78.986   5.0594 10.56218 6.630929 
1 1 1    9   14    8 o   37.674   4.6106   19.034   4.4415   19.683   5.8025   18.117   6.9023   37.976   6.0540   36.013   7.5789 1.963127 9.700097 
1 1 1    9   14    9 o   95.738   3.2677  120.555   8.1700  114.874   10.711  128.460   12.634   93.181   4.4015   98.379   4.9176 -5.197533 6.599635 
1 1 1    9   14   10 o   27.553   5.3378   10.469   3.7021   6.3905   4.4963   19.053   6.5234   21.839   6.9797   36.910   7.0243 -15.07095 9.902354 
1 1 1    9   14   12 o   41.422   4.2175   23.080   4.4986   23.345   5.9323   22.722   6.9012   41.192   5.6645   40.189   6.8192 1.003620 8.864987 
1 1 1    9   14   13 o   11.690   5.0911  -0.3749   2.9128  -2.2681   3.6840   2.7824   4.7576   11.718   5.3617   17.689   6.9808 -5.971527 8.802196 
1 1 1    9   14   14 o   44.017   3.9654   26.105   4.5093   32.364   6.2115   19.131   6.5567   48.648   4.9585   36.352   7.1614 12.29663 8.710500 
1 1 1    9   14   15 o   26.351   5.6624   9.9240   3.7806   11.846   5.0586   7.4920   5.6903   28.380   6.8937   23.057   7.8725 5.322857 10.46418 
1 1 1    9   14   16 o   50.281   4.1112   34.413   5.3512   39.484   7.3137   28.570   7.8502   53.166   5.3398   44.100   7.0541 9.066048 8.847216 
1 1 1    9   14   17 o   38.909   4.5811   21.022   4.5658   27.732   6.4761   14.390   6.4381   44.041   5.7694   30.330   8.0095 13.71143 9.871047 
1 1 1    9   14   18 o   69.537   5.6170   69.155   10.113   69.155   10.113   0.0000   0.0000   69.537   5.6170  ?   ?  0.000000 5.616954 
1 1 1    9   14   19 o   47.594   6.5953   34.196   7.9770   0.0000   0.0000   34.196   7.9770  ?   ?    47.594   6.5953 0.000000 6.595261 
1 1 1    9   14   20 o   49.531   4.8556   34.990   6.2000   55.810   9.6137   20.164   8.1125   61.234   6.0927   34.000   8.9967 27.23334 10.86565 
1 1 1    9   15    0 o  179.770   3.4233  424.031   16.072  431.923   22.515  415.832   22.949  181.027   4.7624  177.557   4.9492 3.470078 6.868427 
1 1 1    9   15    1 o   74.633   3.2213   73.058   6.2785   73.874   8.4836   72.071   9.3359   74.785   4.3627   73.759   4.8742 1.026192 6.541477 
1 1 1    9   15    2 o   69.681   3.2352   63.703   5.8871   68.440   8.0702   58.315   8.6069   71.967   4.3139   66.267   5.0104 5.699509 6.611665 
1 1 1    9   15    3 o  150.169   3.3118  295.994   12.988  305.792   18.177  285.775   18.565  152.277   4.5708  147.124   4.8318 5.153412 6.651186 
1 1 1    9   15    4 o  113.031   3.1664  167.664   9.3467  169.589   12.842  165.496   13.629  113.429   4.3353  111.970   4.6610 1.458710 6.365490 
1 1 1    9   15    5 o   15.947   6.0683   2.4131   3.4975   7.0047   4.4943  -4.6382   5.5695   22.780   6.9337   13.861   6.4314 8.918686 9.457240 
1 1 1    9   15    6 o   98.751   3.2308  128.140   8.3319  122.406   11.116  135.492   12.587   96.252   4.4221  101.171   4.7641 -4.919128 6.500121 
1 1 1    9   15    7 o   52.588   3.7413   36.636   5.1046   34.374   6.6658   39.844   7.9375   50.612   5.1134   54.366   5.6742 -3.754421 7.638296 
1 1 1    9   15    8 o   22.130   5.8982   6.8037   3.4706   7.8275   4.5636   5.3994   5.3447   23.766   6.9277   21.237   7.6019 2.529079 10.28501 
1 1 1    9   15    9 o  118.405   8.0408  195.147   24.716   0.0000   0.0000  195.147   24.716  ?   ?   118.405   8.0408 0.000000 8.040826 
1 1 1    9   15   11 o   47.830   4.0323   30.684   4.9898   28.184   6.4926   34.293   7.7990   45.268   5.6124   49.765   6.1306 -4.496834 8.311621 
1 1 1    9   15   12 o   46.906   4.0451   29.608   4.9067   28.265   6.3549   31.591   7.7210   45.266   5.4880   47.460   6.3921 -2.193840 8.424743 
1 1 1    9   15   13 o   50.725   3.8469   34.622   5.0581   35.976   6.7788   32.922   7.5973   51.130   5.1467   48.371   6.1536 2.759464 8.022155 
1 1 1    9   15   14 o   13.620   5.6491   0.9560   3.2968   4.2460   4.4151  -3.1908   4.9567   18.614   6.8731   13.242   6.1169 5.371934 9.200837 
1 1 1    9   15   15 o   21.773   6.0954   6.9287   3.6031   7.1405   4.5467   6.5712   5.9078   22.083   7.0146   21.883   7.9706 0.1999340 10.61765 
1 1 1    9   15   16 o   14.983   6.0034   1.9840   3.5704   3.8036   4.7098  -0.4749   5.4749   18.125   7.0052   15.456   6.8458 2.669125 9.794834 
1 1 1    9   15   17 o   40.892   4.9176   23.683   5.1462   29.686   7.8653   19.189   6.8049   44.162   7.0574   34.875   7.6793 9.286743 10.42975 
1 1 1    9   15   18 o   23.109   7.2077   8.4436   4.8215   14.825   7.0195   2.7435   6.6342   29.493   8.5903   18.416   7.8465 11.07667 11.63449 
1 1 1    9   15   19 o   18.028   6.9361   4.2595   4.6010   10.314   6.8050  -0.8389   6.2446   24.659   8.6001   15.700   7.1039 8.959481 11.15465 
1 1 1    9   16    0 o   82.271   3.1707   88.825   6.8124   95.440   9.4078   81.534   9.8778   85.113   4.2325   78.416   4.8472 6.697090 6.435049 
1 1 1    9   16    1 o   96.308   3.1685  121.754   7.9692  126.687   10.998  116.300   11.564   98.023   4.2961   93.705   4.7409 4.318199 6.397874 
1 1 1    9   16    2 o   36.008   4.2604   17.334   3.9287   19.459   5.1474   14.369   6.0803   37.946   5.3422   32.069   7.4091 5.877098 9.134182 
1 1 1    9   16    3 o   57.975   3.4937   44.367   5.2649   42.611   6.9293   46.766   8.0981   56.555   4.7352   59.124   5.3011 -2.568230 7.107974 
1 1 1    9   16    4 o   81.105   3.3258   86.516   7.0443   89.242   9.4203   83.059   10.610   82.034   4.4135   78.904   5.1775 3.129997 6.803333 
1 1 1    9   16    5 o   61.517   3.5002   50.017   5.6000   47.820   7.2754   53.212   8.7723   59.859   4.6917   62.952   5.3878 -3.093735 7.144227 
1 1 1    9   16    6 o   19.348   5.9872   5.0401   3.3344   4.4665   4.2864   5.9190   5.3062   19.251   6.8166   21.754   7.5938 -2.502235 10.20447 
1 1 1    9   16    7 f   45.645   3.9689   27.824   4.6840   26.635   5.9904   29.694   7.5141   44.274   5.2854   46.394   6.3699 -2.119652 8.277176 
1 1 1    9   16    9 o   50.344   3.8189   33.877   4.9834   35.070   6.5530   32.240   7.6744   50.818   5.0027   48.194   6.2444 2.624027 8.001196 
1 1 1    9   16   10 o   28.111   5.3654   11.052   3.7951   13.506   4.9224   7.4561   5.9593   30.812   6.3291   23.440   8.0551 7.371107 10.24418 
1 1 1    9   16   11 o   19.112   6.1382   5.0064   3.4743   3.2196   4.3986   7.9702   5.6649   17.613   6.7803   23.748   7.8525 -6.135143 10.37470 
1 1 1    9   16   12 o   18.909   6.0016   4.9754   3.3288   1.7882   4.0351   11.766   5.8897   15.587   6.3336   27.973   7.7796 -12.38566 10.03181 
1 1 1    9   16   13 o   61.304   3.7470   50.732   5.9701   58.328   8.3826   42.913   8.5047   64.957   4.9794   54.963   6.0238 9.994072 7.815450 
1 1 1    9   16   14 o   34.384   4.5922   16.474   4.0204   14.155   5.2083   19.893   6.3242   30.808   6.6670   36.538   6.8802 -5.730154 9.580479 
1 1 1    9   16   15 o   15.619   6.3001   2.1807   3.9607   6.1469   5.3994  -2.4396   5.8276   20.911   7.6194   14.677   6.7259 6.233477 10.16335 
1 1 1    9   16   16 o   53.605   4.3701   40.039   6.0646   53.930   9.5190   30.549   7.8682   60.539   6.1043   44.716   6.9646 15.82314 9.261106 
1 1 1    9   16   17 o   44.922   5.0721   29.045   5.8461   45.489   8.8746   16.439   7.7703   55.026   6.2887   30.492   9.0806 24.53391 11.04558 
1 1 1    9   16   18 o   44.065   7.7004   31.439   8.5388   0.0000   0.0000   31.439   8.5388  ?   ?    44.065   7.7004 0.000000 7.700355 
1 1 1    9   17    0 o   68.682   5.2293   63.039   9.3090   0.0000   0.0000   63.039   9.3090  ?   ?    68.682   5.2293 0.000000 5.229287 
1 1 1    9   17    1 o  113.768   3.2091  170.223   9.5344  172.834   12.984  167.167   14.045  114.296   4.3501  112.251   4.7913 2.045334 6.471424 
1 1 1    9   17    2 o   77.353   3.2544   78.759   6.5742   70.922   8.5374   90.177   10.305   73.006   4.4998   82.245   4.8187 -9.239426 6.593040 
1 1 1    9   17    3 o   38.401   4.2024   19.762   4.1455   21.947   5.4543   16.774   6.3790   40.196   5.3271   34.481   7.3108 5.714935 9.045817 
1 1 1    9   17    4 f   40.762   4.1812   22.273   4.3879   22.998   5.6846   21.202   6.9020   41.073   5.4331   38.865   7.0602 2.207569 8.908707 
1 1 1    9   17    5 o   58.129   3.5820   44.879   5.4113   49.860   7.2328   38.547   8.1554   60.965   4.5762   53.043   5.9925 7.922615 7.540030 
1 1 1    9   17    7 o   37.716   4.2154   19.215   4.0810   18.769   5.1236   19.989   6.7496   36.853   5.4912   37.389   7.1736 -0.5352440 9.034069 
1 1 1    9   17    8 o   59.876   3.4668   47.765   5.3977   48.610   7.2367   46.707   8.1036   59.929   4.6606   58.402   5.3735 1.527184 7.113002 
1 1 1    9   17    9 o   80.637   3.4000   86.481   7.1600   93.472   9.7875   78.431   10.502   83.141   4.5248   75.619   5.3524 7.521942 7.008749 
1 1 1    9   17   10 o   39.029   4.1976   20.754   4.2111   22.613   5.4941   18.108   6.5567   40.255   5.3593   34.963   7.4111 5.292717 9.145808 
1 1 1    9   17   11 o   12.096   5.1923   0.1044   2.9443  -1.3935   3.6191   3.0363   5.0634   12.076   5.4411   17.915   7.1594 -5.839052 8.992335 
1 1 1    9   17   12 o   30.034   5.2263   12.833   3.9503   11.502   5.1173   14.797   6.2144   27.575   7.0720   30.988   7.7103 -3.412935 10.46242 
1 1 1    9   17   13 o   50.234   4.0429   34.557   5.2589   37.427   7.2911   31.446   7.5924   51.288   5.5311   46.306   6.4538 4.981922 8.499657 
1 1 1    9   17   14 o   33.509   5.9208   16.543   4.9917   20.127   7.1294   13.096   6.9913   35.578   7.8809   28.095   8.6656 7.483128 11.71325 
1 1 1    9   17   15 o   22.752   7.0115   8.1164   4.5782   17.147   6.8842   0.9553   6.1303   32.157   8.1786   16.775   7.3435 15.38146 10.99166 
1 1 1    9   17   16 o   35.454   6.0530   18.970   5.4033   21.999   7.5741   15.832   7.7106   36.290   8.1868   29.753   9.0877 6.536976 12.23148 
1 1 1    9   18    0 o   9.2641   4.4422  -4.3175   3.0913  -4.3175   3.0913   0.0000   0.0000   9.2641   4.4422  ?   ?  0.000000 4.442225 
1 1 1    9   18    1 o   10.723   4.7874  -1.0416   2.7319  -2.0509   3.2730   1.2765   4.9603   11.088   5.0659   16.688   6.9260 -5.599927 8.581001 
1 1 1    9   18    2 o   58.956   3.4825   46.138   5.3380   42.622   6.7728   51.904   8.6730   56.297   4.6482   61.851   5.4242 -5.554550 7.143377 
1 1 1    9   18    3 o   25.708   5.6781   9.2776   3.7103   18.391   4.9652  -2.2459   5.5834   36.577   5.3568   15.013   6.7620 21.56364 8.626706 
1 1 1    9   18    5 o   78.902   3.3655   82.544   6.9347   81.152   9.1901   84.385   10.568   77.624   4.5534   78.822   5.1624 -1.197647 6.883591 
1 1 1    9   18    6 o   11.002   4.9566  -1.3291   3.0019  -0.2811   3.6730  -3.4374   5.2096   13.190   5.7306   13.636   6.2892 -0.4465075 8.508435 
1 1 1    9   18    7 o   9.5673   4.4789  -2.6142   2.7994  -1.1419   3.3948  -5.7429   4.9489   11.924   5.3291   12.013   5.7220 -0.8908939E-01 7.819235 
1 1 1    9   18    8 o   32.671   4.9072   14.851   4.0574   17.711   5.3805   11.079   6.1780   35.211   6.0704   27.105   8.1026 8.106342 10.12429 
1 1 1    9   18    9 o   50.149   3.9105   34.091   5.0810   37.398   6.8442   30.030   7.5839   51.882   5.1181   45.580   6.5602 6.301273 8.320525 
1 1 1    9   18   10 o   48.271   6.1666   33.545   7.5961   0.0000   0.0000   33.545   7.5961  ?   ?    48.271   6.1666 0.000000 6.166639 
1 1 1    9   18   11 o   26.551   5.7782   10.325   3.8927   9.3699   4.9948   11.803   6.2127   24.740   7.2579   27.328   8.1153 -2.588047 10.88743 
1 1 1    9   18   12 o   57.826   4.0693   45.975   6.1059   53.301   8.9056   39.477   8.3878   60.895   5.6650   51.769   6.3365 9.125843 8.499589 
1 1 1    9   18   13 f   38.189   7.9302   23.515   7.6502   0.0000   0.0000   23.515   7.6502  ?   ?    38.189   7.9302 0.000000 7.930206 
1 1 1    9   18   14 o   49.885   4.6233   35.301   5.9547   42.441   8.8733   29.451   8.0318   52.697   6.5920   43.015   7.4177 9.681660 9.923534 
1 1 1    9   18   15 o   49.341   7.1817   38.531   8.9824   0.0000   0.0000   38.531   8.9824  ?   ?    49.341   7.1817 0.000000 7.181693 
1 1 1    9   19    0 o   31.881   4.3654   13.826   3.5391   11.923   4.5368   16.785   5.6565   29.023   6.1754   34.440   6.5281 -5.417034 8.986214 
1 1 1    9   19    1 o   27.349   7.7949   10.871   5.8379   0.0000   0.0000   10.871   5.8379  ?   ?    27.349   7.7949 0.000000 7.794878 
1 1 1    9   19    3 o   48.109   3.9460   31.133   4.9141   29.943   6.5089   32.711   7.4940   46.565   5.4559   48.397   6.0622 -1.832348 8.155816 
1 1 1    9   19    4 o   59.432   3.5955   47.270   5.5543   46.969   7.3508   47.671   8.4794   58.670   4.8409   58.690   5.6003 -0.2072144E-01 7.402489 
1 1 1    9   19    5 o   56.914   3.6520   43.504   5.3994   45.962   7.1755   40.295   8.1980   57.942   4.7849   53.554   5.9630 4.388550 7.645394 
1 1 1    9   19    6 o   9.6887   4.5476  -2.7775   2.9184  -2.9823   3.6314  -2.4039   4.9039   11.033   5.1440   13.602   6.2092 -2.568428 8.063211 
1 1 1    9   19    7 o   55.934   3.7189   42.280   5.4013   42.618   7.2627   41.861   8.0798   55.366   5.0796   54.396   5.7761 0.9701843 7.691888 
1 1 1    9   19    8 o   60.715   3.6533   49.870   5.7657   59.360   8.1900   40.544   8.1183   65.433   4.8269   53.223   5.9423 12.20998 7.655696 
1 1 1    9   19    9 o   16.193   6.0041   3.1989   3.3761   5.9418   4.2541  -1.4680   5.5490   20.287   6.8075   14.897   6.7225 5.390237 9.567329 
1 1 1    9   19   10 o   30.691   5.7419   13.816   4.4330   11.081   5.9873   17.134   6.5952   26.294   8.0028   32.857   7.8023 -6.562548 11.17682 
1 1 1    9   19   11 o   24.902   6.7387   9.6535   4.4890   11.363   6.2270   7.8033   6.4771   26.225   8.1930   22.522   8.3231 3.702776 11.67899 
1 1 1    9   19   12 o   47.520   4.6630   32.083   5.7123   41.315   8.4366   24.268   7.7622   52.326   6.3005   38.421   7.9964 13.90536 10.18025 
1 1 1    9   19   13 o   25.881   6.7845   10.681   4.6416   13.981   6.5134   7.2755   6.6163   28.491   8.2681   21.643   8.3198 6.847721 11.72951 
1 1 1    9   20    1 o   34.124   5.2271   16.261   4.5098   14.143   5.3928   21.188   8.2247   31.113   6.8248   37.249   8.6250 -6.135567 10.99853 
1 1 1    9   20    2 o   23.914   5.8053   8.2466   3.5890   8.6792   4.7312   7.6602   5.5082   24.284   7.0466   23.124   7.7463 1.159986 10.47182 
1 1 1    9   20    3 o   50.065   3.8931   33.936   5.0500   34.355   6.7786   33.414   7.5704   49.634   5.3121   48.455   6.1190 1.179073 8.103093 
1 1 1    9   20    4 o   32.417   4.9255   14.733   4.0386   21.812   5.5946   7.0292   5.8359   39.197   5.6267   22.356   7.9497 16.84141 9.739508 
1 1 1    9   20    5 o   13.429   5.6354   0.7984   3.3374   0.0147   4.1993   2.1421   5.4985   14.077   6.1217   17.460   7.2731 -3.383307 9.506503 
1 1 1    9   20    6 o   16.658   6.0409   3.5308   3.3881   5.2071   4.3683   0.9996   5.3678   19.440   6.8816   16.337   7.0117 3.102863 9.824512 
1 1 1    9   20    7 o   29.742   5.5724   12.856   4.1691   19.041   5.7922   6.2062   6.0056   35.803   6.4311   21.238   7.9814 14.56569 10.25000 
1 1 1    9   20    8 o   43.549   4.6234   26.622   5.1777   28.659   7.0634   24.256   7.6121   43.930   6.3405   39.274   7.6969 4.655506 9.972169 
1 1 1    9   20    9 o   68.199   3.9424   64.151   6.9916   81.411   10.365   49.739   9.4709   75.270   5.3068   57.588   6.4061 17.68194 8.318616 
1 1 1    9   20   10 o   52.183   4.4821   38.453   6.0488   51.164   8.9384   27.714   8.2158   58.676   5.9138   41.141   7.9343 17.53485 9.895803 
1 1 1    9   20   11 o   31.169   5.8633   14.709   4.5974   29.170   7.4016   5.6254   5.8662   43.243   6.7768   19.894   7.7819 23.34893 10.31908 
1 1 1    9   21    0 o   15.049   5.8097   2.3388   3.2366   1.6645   4.3401   3.1837   4.8580   15.743   6.5016   17.773   7.0413 -2.030807 9.583891 
1 1 1    9   21    1 o   22.728   6.0924   7.5980   3.6899   3.2933   4.8140   13.729   5.7451   17.789   7.0214   29.999   7.3832 -12.21006 10.18884 
1 1 1    9   21    2 o   73.902   5.1018   76.295   9.7860   98.816   12.560   41.498   15.612   83.358   5.8058   46.876   12.517 36.48187 13.79832 
1 1 1    9   21    3 o   23.330   6.0784   8.0851   3.7406   9.7783   5.0343   5.9982   5.5891   25.220   7.2546   20.905   7.7303 4.315098 10.60125 
1 1 1    9   21    4 o   10.374   4.8674  -2.9364   3.3381  -5.5456   4.4943   0.2739   4.9853   11.125   5.3401   15.253   6.6512 -4.128857 8.529650 
1 1 1    9   21    5 o   32.084   5.4884   14.968   4.4333   19.859   6.1464   9.6641   6.4007   36.186   6.7525   24.596   8.3497 11.59003 10.73839 
1 1 1    9   21    6 o   24.956   6.6652   9.6655   4.4260   16.333   6.4211   3.6305   6.1091   31.761   7.7987   18.724   7.7213 13.03720 10.97442 
1 1 1    9   21    7 o   73.021   5.4208   77.299   10.263   77.299   10.263   0.0000   0.0000   73.021   5.4208  ?   ?  0.000000 5.420768 
1 1 1    9   21    8 o   18.626   6.9835   4.9018   4.5926   1.3527   6.3707   8.7420   6.6268   17.036   7.4711   22.986   8.4311 -5.949970 11.26501 
1 1 1    9   21    9 o   21.584   7.1126   7.4640   4.6491   5.2365   6.5565   9.7165   6.5932   19.831   8.0674   23.807   8.4515 -3.976236 11.68380 
1 1 1    9   22    0 o   24.884   6.3743   9.3484   4.1608   20.704   5.9155  -1.7699   5.8535   37.411   6.2770   15.041   6.8344 22.37013 9.279536 
1 1 1    9   22    1 o   21.644   6.5524   7.0843   4.0215   4.2978   5.2644   10.989   6.2318   18.832   7.3703   26.058   8.2052 -7.226528 11.02935 
1 1 1    9   22    2 o   30.046   5.9359   13.446   4.4925   12.185   6.0658   14.977   6.6861   27.334   7.9924   30.131   8.2536 -2.797113 11.48908 
1 1 1    9   22    3 o   20.169   7.7117   5.6851   5.6655  -8.2217   11.907   9.7546   6.4414   18.105   8.6913   24.359   8.3744 -6.254313 12.06937 
1 1 1    9   22    4 o   21.939   6.5982   7.5011   4.0877   16.110   5.9959   0.0258   5.5874   31.626   7.3924   15.502   6.8885 16.12373 10.10443 
1 1 1    9   22    5 o   13.558   5.9489   0.1382   4.0436   6.5605   5.6640  -6.5373   5.7746   20.743   7.7598   12.412   5.9822 8.331208 9.798011 
1 1 1    9   22    6 o   23.732   7.1365   9.1854   4.7822   17.145   6.9490   2.0246   6.5913   31.466   8.3268   17.571   7.6551 13.89576 11.31087 
1 1 1    9   22    7 o   27.574   6.8138   12.248   4.8783   20.768   7.1333   4.7617   6.6863   35.016   7.9786   19.428   8.0504 15.58804 11.33431 
1 1 1    9   23    0 o   21.222   6.6734   7.0174   4.1238   8.6622   5.8560   5.3992   5.8083   23.036   7.9811   19.792   7.7430 3.244356 11.11985 
1 1 1    9   23    1 o   28.449   6.0398   12.392   4.3486   13.546   5.8416   10.957   6.5127   28.527   7.6736   25.198   8.4231 3.329405 11.39441 
1 1 1    9   23    2 o   21.113   8.2387   6.7832   6.5628   0.0000   0.0000   6.7832   6.5628  ?   ?    21.113   8.2387 0.000000 8.238660 
1 1 1    9   23    3 f   44.604   6.9185   31.416   7.7980   31.416   7.7980   0.0000   0.0000   44.604   6.9185  ?   ?  0.000000 6.918507 
1 1 1    9   23    4 f   22.958   6.9171   8.5796   4.4895   9.4762   5.9719   7.4144   6.8081   23.503   8.0644   21.531   8.3941 1.971762 11.64029 
1 1 1   10  -24    0 o   17.386   6.6304   5.0592   4.1812   9.9499   6.3653   1.3471   5.5455   21.780   8.2106   15.018   6.7539 6.762152 10.63152 
1 1 1   10  -24    1 o   17.608   6.5996   5.2066   4.1008   10.085   6.4182   1.8410   5.3308   21.993   8.2538   15.231   6.7501 6.762606 10.66253 
1 1 1   10  -24    2 o   13.016   5.8124   0.3469   4.0292   3.7466   6.0007  -2.4443   5.4372   16.975   7.3498   12.993   6.1321 3.981516 9.571967 
1 1 1   10  -24    3 o   18.948   6.8247   6.2605   4.3141   14.196   6.6268   0.4237   5.6834   26.150   8.4856   14.746   6.7133 11.40379 10.82011 
1 1 1   10  -24    4 o   22.737   6.9038   9.2614   4.4596   15.461   6.6591   4.2193   6.0051   27.566   8.4497   17.422   7.4451 10.14318 11.26175 
1 1 1   10  -24    5 o   9.4993   4.6453  -5.6006   3.8337  -1.4686   5.5209  -9.4482   5.3275   13.642   6.3545   10.377   5.1495 3.264992 8.179083 
1 1 1   10  -24    6 o   21.234   6.8430   7.9883   4.3151   9.8517   6.5841   6.5852   5.7131   22.097   8.3456   19.321   7.6418 2.775286 11.31579 
1 1 1   10  -24    7 o   18.533   6.7491   5.8021   4.2355   19.133   6.7994  -2.6506   5.4143   31.578   8.1794   12.983   6.1248 18.59579 10.21839 
1 1 1   10  -23    0 o   24.433   6.6456   10.215   4.3527   11.735   6.4384   8.9358   5.9071   24.331   8.3720   21.780   7.9645 2.550892 11.55527 
1 1 1   10  -23    1 o   24.823   6.6650   10.482   4.4117   18.033   6.7809   4.9412   5.8093   30.924   8.2456   18.262   7.5301 12.66179 11.16660 
1 1 1   10  -23    2 o   16.089   6.3875   3.4689   4.0054   6.6379   5.8108   0.5999   5.5288   19.797   7.7447   15.061   6.7610 4.735962 10.28064 
1 1 1   10  -23    3 o   22.281   6.7697   8.4495   4.2870   7.8754   6.3005   8.9444   5.8499   21.000   8.1062   22.103   7.9487 -1.103533 11.35306 
1 1 1   10  -23    4 o   19.771   6.6265   6.4686   4.0308   4.0168   5.9302   8.5739   5.4954   17.780   7.4895   21.881   7.7215 -4.100163 10.75702 
1 1 1   10  -23    5 o   9.6240   4.6729  -5.0166   3.6905   0.4615   5.5739  -9.2927   4.9245   15.111   6.7856   10.028   4.9720 5.082688 8.412183 
1 1 1   10  -23    6 o   13.946   5.9923   1.2323   3.9289  -2.2499   5.5814   4.6526   5.5316   13.633   6.3633   18.129   7.3965 -4.495355 9.757008 
1 1 1   10  -23    7 o   14.295   6.5440  -0.8165   5.4965  -0.8165   5.4965   0.0000   0.0000   14.295   6.5440  ?   ?  0.000000 6.543956 
1 1 1   10  -23    8 o   9.3005   4.5327  -5.2333   3.5619  -0.7774   5.2973  -8.9104   4.8122   14.084   6.4389   9.9790   4.9417 4.105396 8.116597 
1 1 1   10  -23    9 o   13.476   5.7857   1.0977   3.6574  -5.2745   5.0019   8.4187   5.3613   11.517   5.5553   21.724   7.6303 -10.20674 9.438354 
1 1 1   10  -23   10 o   23.028   7.9755   9.8266   5.8476   0.0000   0.0000   9.8266   5.8476  ?   ?    23.028   7.9755 0.000000 7.975503 
1 1 1   10  -23   11 o   11.265   5.2154  -1.7303   3.6336  -1.7022   5.4264  -1.7532   4.8924   13.685   6.3493   13.028   6.0387 0.6577215 8.762389 
1 1 1   10  -23   12 o   35.678   5.2587   19.393   4.7528   23.993   6.8066   15.016   6.6394   37.560   7.2014   27.990   8.4071 9.569918 11.06970 
1 1 1   10  -22    0 o   12.382   5.6696  -1.4836   4.1291   3.1023   5.6399  -6.7812   6.0618   17.353   7.3063   12.541   6.0654 4.811557 9.495834 
1 1 1   10  -22    1 o   19.612   6.9404   5.9799   4.4429   5.0233   6.0583   7.0930   6.5350   19.231   7.7795   21.147   8.2297 -1.916153 11.32465 
1 1 1   10  -22    2 o   19.550   6.9186   5.8925   4.4150   2.7870   5.8906   9.8732   6.6693   17.434   7.4099   23.783   8.4940 -6.348869 11.27189 
1 1 1   10  -22    3 o   37.033   5.4220   20.360   5.0884   16.594   6.7443   25.338   7.7528   30.954   8.2090   38.947   7.8927 -7.993055 11.38785 
1 1 1   10  -22    4 o   14.878   6.3510   1.3253   4.3611   3.5896   5.7818  -1.6633   6.6425   18.034   7.4805   15.514   7.1356 2.520014 10.33805 
1 1 1   10  -22    5 o   40.546   4.9785   23.873   5.1608   27.163   7.1449   20.284   7.4624   41.582   6.8157   34.248   8.4059 7.334522 10.82191 
1 1 1   10  -22    6 o   18.075   6.7256   4.6251   4.2438   7.4187   5.8648   1.5549   6.1484   21.528   7.9263   16.884   7.3738 4.643589 10.82581 
1 1 1   10  -22    7 o   15.207   6.2800   2.0796   4.0491  -0.1159   5.4258   4.8390   6.0829   15.063   6.7342   19.234   7.7902 -4.171119 10.29739 
1 1 1   10  -22    8 o   19.825   7.8915   5.5707   6.1288   0.0000   0.0000   5.5707   6.1288  ?   ?    19.825   7.8915 0.000000 7.891534 
1 1 1   10  -22    9 o   35.167   5.1177   18.194   4.5623   21.734   6.4051   14.547   6.5001   36.915   6.8977   28.807   8.2302 8.107628 10.73844 
1 1 1   10  -22   10 o   25.097   6.4982   10.095   4.2925   9.7195   6.1324   10.455   6.0104   23.613   8.1680   24.444   8.0887 -0.8311787 11.49535 
1 1 1   10  -22   11 o   10.969   5.0960  -2.1117   3.5143  -0.1310   5.0102  -4.0301   4.9307   14.414   6.4556   12.146   5.7640 2.267852 8.654407 
1 1 1   10  -22   12 o   34.931   5.1696   18.188   4.5735   24.466   6.8820   13.222   6.1207   38.672   7.0750   27.219   8.0484 11.45260 10.71600 
1 1 1   10  -22   13 o   26.450   6.2038   11.187   4.2111   11.445   6.0252   10.941   5.8880   25.128   8.0849   24.651   7.9986 0.4769192 11.37293 
1 1 1   10  -22   14 o   33.979   5.4080   17.538   4.6380   33.540   7.2876   6.6429   6.0130   46.216   6.1939   20.187   7.8835 26.02952 10.02567 
1 1 1   10  -22   15 o   26.082   6.5309   11.165   4.4385   16.871   6.6235   6.5144   5.9798   30.501   8.1569   20.028   7.8506 10.47296 11.32111 
1 1 1   10  -21    0 o   14.302   6.2777   0.1468   4.5070  -0.7767   5.7523   1.6153   7.2534   15.247   6.8659   18.162   7.9682 -2.914580 10.51820 
1 1 1   10  -21    1 o   21.037   7.3591   6.7161   4.9846   4.4886   6.4196   10.098   7.9100   19.571   7.9746   24.680   9.1824 -5.109444 12.16187 
1 1 1   10  -21    2 o   20.193   7.1149   6.0154   4.6642   8.8676   5.9814   1.5904   7.4502   23.555   8.0712   18.440   8.0833 5.115063 11.42295 
1 1 1   10  -21    3 o   23.168   7.6263   8.4553   5.3455   4.1387   6.7908   15.487   8.6673   19.651   8.1255   29.485   9.7112 -9.834404 12.66223 
1 1 1   10  -21    4 o   34.319   6.5179   17.846   5.6280   17.883   7.2787   17.791   8.8750   32.839   8.4410   31.564   9.7680 1.274605 12.90989 
1 1 1   10  -21    5 o   32.160   6.4507   15.671   5.2292   12.570   6.5454   21.144   8.6945   27.543   8.3642   34.947   9.3454 -7.404312 12.54179 
1 1 1   10  -21    6 o   12.112   5.6497  -3.0636   4.3888  -1.8123   5.4834  -5.2939   7.3206   14.419   6.5758   15.017   7.0960 -0.5986347 9.674413 
1 1 1   10  -21    7 o   22.687   7.3691   8.0334   4.9972   4.6491   6.2266   14.159   8.3768   19.676   7.9123   28.378   9.5524 -8.702408 12.40374 
1 1 1   10  -21    8 o   28.375   8.0004   13.211   6.1843   13.211   6.1843   0.0000   0.0000   28.375   8.0004  ?   ?  0.000000 8.000438 
1 1 1   10  -21    9 o   11.590   5.4065  -2.8478   4.0198  -6.9130   5.2108   3.1277   6.3176   11.585   5.6077   18.471   7.7526 -6.886615 9.568152 
1 1 1   10  -21   10 o   24.557   6.8814   9.5000   4.5900   11.808   5.9114   5.9963   7.2839   26.750   7.9096   21.155   8.5399 5.594721 11.64009 
1 1 1   10  -21   11 o   39.524   4.9978   22.464   5.0433   19.756   6.6941   26.019   7.6696   35.080   7.5321   40.387   7.5493 -5.307217 10.66419 
1 1 1   10  -21   12 o   14.554   6.1464   1.3025   4.0109   1.3236   5.4091   1.2767   5.9781   16.171   6.9900   16.709   7.2847 -0.5378780 10.09587 
1 1 1   10  -21   13 o   14.517   6.0898   1.4827   3.8946   7.1951   5.7456  -3.3732   5.2974   21.389   7.8498   13.133   6.1523 8.255702 9.973428 
1 1 1   10  -21   14 o   18.978   6.5964   5.4739   4.0019   6.6540   5.7680   4.3787   5.5568   20.684   7.8114   18.505   7.4630 2.178228 10.80346 
1 1 1   10  -21   15 o   25.169   6.4469   10.124   4.2564   8.4104   5.8527   12.049   6.2012   22.302   7.9579   26.104   8.1794 -3.802254 11.41189 
1 1 1   10  -21   16 o   17.815   6.5462   4.6931   3.9975   5.5085   5.9445   4.0199   5.4012   19.403   7.7563   17.864   7.3009 1.539673 10.65188 
1 1 1   10  -21   17 o   10.536   4.9773  -3.0351   3.5982  -2.1782   5.1542  -3.8498   5.0256   13.332   6.1863   12.326   5.8406 1.006504 8.507830 
1 1 1   10  -20    0 o   17.206   7.1954   2.0530   5.4118   0.6654   7.1047   3.9709   8.3527   18.008   7.8939   21.108   8.8897 -3.099644 11.88863 
1 1 1   10  -20    1 o   19.154   7.5423   4.1140   5.5426   6.4184   7.2585   0.8911   8.5841   22.272   8.6717   19.577   8.6264 2.694551 12.23163 
1 1 1   10  -20    2 o   24.803   7.5617   9.3724   5.3421   12.109   6.9292   5.3630   8.3879   27.653   8.6432   22.199   9.0884 5.454737 12.54202 
1 1 1   10  -20    3 o   40.551   6.1897   23.807   6.3472   18.246   8.1361   32.454   10.146   33.588   9.0650   45.317   8.8903 -11.72881 12.69686 
1 1 1   10  -20    4 o   10.478   5.1757 -10.4399   5.1589 -11.7599   6.4964  -8.1865   8.4881   12.036   5.9188   15.647   7.4642 -3.610578 9.526066 
1 1 1   10  -20    5 o   24.713   7.5988   9.2680   5.3807   4.4405   6.7482   17.694   8.9156   20.450   8.2322   32.670   9.7262 -12.22074 12.74237 
1 1 1   10  -20    6 o   20.091   7.5637   5.1459   5.3982   5.3902   6.8501   4.7457   8.7687   21.264   8.3812   22.060   9.1866 -0.7962551 12.43535 
1 1 1   10  -20    7 o   15.763   6.8371   0.4027   5.2106   3.1892   6.9402  -3.1970   7.8883   19.597   8.1679   16.897   7.7734 2.699974 11.27568 
1 1 1   10  -20    8 o   16.672   7.0308   1.6002   5.2361  -0.7968   6.7943   5.1059   8.2167   16.854   7.5353   21.804   8.9689 -4.950415 11.71419 
1 1 1   10  -20    9 o   33.429   9.2535   18.543   8.3533   0.0000   0.0000   18.543   8.3533  ?   ?    33.429   9.2535 0.000000 9.253495 
1 1 1   10  -20   10 o   27.346   6.8162   11.379   4.8505   21.163   6.7404   0.8697   6.9856   37.306   7.1790   17.941   7.8468 19.36533 10.63535 
1 1 1   10  -20   11 o   14.425   6.2289   0.4425   4.2866  -1.9449   5.7548   3.4179   6.4247   14.822   6.7509   19.085   7.8984 -4.262450 10.39035 
1 1 1   10  -20   12 o   16.185   6.5109   2.5251   4.2179  -0.9407   5.4856   7.5375   6.5969   15.015   6.7378   22.564   8.3876 -7.549578 10.75868 
1 1 1   10  -20   13 o   37.945   5.2561   20.723   5.0686   14.968   6.5024   29.635   8.0915   30.287   8.0739   43.726   7.3463 -13.43940 10.91589 
1 1 1   10  -20   14 o   12.894   5.7825  -0.9037   4.0332  -0.1991   5.2560  -1.9128   6.2899   15.091   6.6946   15.327   7.0105 -0.2366314 9.693534 
1 1 1   10  -20   15 o   33.367   5.5646   16.413   4.6782   14.555   6.3455   18.625   6.9242   29.613   8.0112   33.645   7.9980 -4.031513 11.32020 
1 1 1   10  -20   16 o   23.853   6.5829   8.9717   4.2347   14.242   6.0106   3.7774   5.9672   29.270   7.7436   18.459   7.6234 10.81102 10.86643 
1 1 1   10  -20   17 o   30.831   5.6035   14.296   4.3455   13.640   6.2023   14.928   6.0901   28.156   8.0378   29.757   7.7573 -1.601759 11.17064 
1 1 1   10  -20   18 o   24.255   6.2908   9.3327   4.0185   13.043   5.8364   5.9883   5.5410   27.548   7.7738   19.855   7.6183 7.693165 10.88441 
1 1 1   10  -20   19 o   15.051   6.1489   2.2739   3.8292  -2.0413   5.2016   7.3794   5.6578   13.535   6.2572   21.191   7.7877 -7.655449 9.990018 
1 1 1   10  -19    0 o   54.215   5.1303   40.630   7.1772   35.605   9.4336   47.535   11.059   49.170   7.5910   56.882   7.6380 -7.712051 10.76858 
1 1 1   10  -19    1 o   22.649   7.6832   7.2251   5.4197   4.3655   6.8511   12.007   8.8594   20.819   8.3251   28.174   9.8135 -7.354774 12.86903 
1 1 1   10  -19    2 o   27.253   8.2170   11.161   6.3337   7.7199   7.3793   20.790   12.343   24.022   8.8826   35.243   11.588 -11.22051 14.60087 
1 1 1   10  -18    0 o   42.960   10.863   29.142   12.194   27.052   17.155   31.277   17.338   39.904   13.669   42.594   13.716 -2.689671 19.36378 
1 1 1   10  -18    1 o   24.705   7.6626   8.7068   5.4579   3.3138   6.9941   17.105   8.7280   20.472   8.3307   33.568   9.5184 -13.09585 12.64915 
1 1 1   10  -18    2 o   60.859   4.7435   50.108   7.4796   42.026   9.6363   62.357   11.863   54.648   6.9063   66.695   6.9112 -12.04674 9.770457 
1 1 1   10  -18    3 o   47.940   5.4852   31.566   6.7437   39.629   9.2774   22.533   9.8198   53.098   6.8502   38.464   9.7599 14.63424 11.92397 
1 1 1   10  -18    4 o   67.453   4.5265   61.285   7.9274   61.804   10.915   60.706   11.532   66.781   6.3344   65.897   6.7989 0.8843155 9.292513 
1 1 1   10  -18    5 o   15.398   6.7926  -0.9587   5.3371  -3.1841   7.0362   2.0565   8.1900   16.457   7.4836   20.797   8.7830 -4.339827 11.53888 
1 1 1   10  -18    6 o  103.089   3.9437  141.738   10.617  148.183   15.037  135.332   14.993  104.217   5.5450   99.382   5.8019 4.834923 8.025532 
1 1 1   10  -18    7 o   11.912   5.6734  -5.7720   4.8639  -5.6709   6.5029  -5.9004   7.3281   14.511   6.8038   15.541   7.2663 -1.029874 9.954421 
1 1 1   10  -18    8 o   75.202   4.2510   76.007   8.3143   65.655   11.411   87.723   12.139   68.619   6.4432   79.807   5.8655 -11.18766 8.713150 
1 1 1   10  -18    9 o   20.741   7.3619   5.5441   5.0025  -3.3113   6.5050   18.361   7.8258   15.603   7.1339   34.940   8.6279 -19.33724 11.19523 
1 1 1   10  -18   10 o   31.528   9.1195   15.164   7.9354   0.0000   0.0000   15.164   7.9354  ?   ?    31.528   9.1195 0.000000 9.119483 
1 1 1   10  -18   11 o   17.469   7.1045   2.3106   5.0831   4.4965   7.0262  -0.0899   7.3630   21.209   8.4473   18.383   8.0475 2.826668 11.66704 
1 1 1   10  -18   12 o   12.109   5.5933  -2.8512   4.1435  -3.1401   5.5310  -2.4817   6.2552   14.207   6.5259   15.592   7.0770 -1.385356 9.626594 
1 1 1   10  -18   13 o   23.126   7.0721   7.7912   4.6680   3.5663   6.1762   13.420   7.1289   19.547   7.8733   29.504   8.6752 -9.956944 11.71531 
1 1 1   10  -18   14 o   39.746   5.6239   22.358   5.6745   25.274   8.0504   19.478   7.9997   40.937   7.8152   35.237   8.7366 5.700489 11.72204 
1 1 1   10  -18   15 o   40.126   5.5678   22.873   5.6774   29.977   8.2708   16.544   7.8072   44.816   7.3195   32.080   8.9695 12.73565 11.57702 
1 1 1   10  -18   16 o   37.745   5.3652   20.272   5.1397   13.793   6.6307   30.025   8.1351   29.460   8.2763   44.720   7.2109 -15.25990 10.97703 
1 1 1   10  -18   17 o   18.572   6.7196   4.6394   4.1887   1.0409   5.5110   9.5621   6.4456   16.453   7.0839   24.690   8.3790 -8.236958 10.97216 
1 1 1   10  -18   18 o   19.275   6.8367   5.2315   4.3135   14.358   5.9203  -5.0946   6.2975   30.163   7.5371   13.942   6.5860 16.22045 10.00921 
1 1 1   10  -18   19 o   15.425   6.3011   2.0846   4.0207   1.3734   5.1874   3.1549   6.3635   16.130   6.9070   18.572   7.7872 -2.442120 10.40902 
1 1 1   10  -18   20 o   24.813   6.4529   9.6031   4.2207   6.5326   5.6935   13.349   6.2888   20.847   7.7836   28.123   8.1137 -7.275663 11.24351 
1 1 1   10  -18   21 o   23.238   8.4157   9.0896   6.5724   16.554   9.1464   1.1204   9.4505   29.177   9.9808   19.188   8.7053 9.988817 13.24381 
1 1 1   10  -17    0 o   59.255   4.8500   47.197   7.4393   50.763   10.173   43.096   10.907   60.795   6.5084   55.398   7.7516 5.397141 10.12156 
1 1 1   10  -17    1 o   11.134   5.4738 -11.0664   5.5452 -13.2788   7.3127  -8.0730   8.5062   13.090   6.4043   16.414   7.7231 -3.323493 10.03298 
1 1 1   10  -17    2 o  101.748   3.9507  137.142   10.498  130.397   14.262  145.118   15.509   98.378   5.5740  103.697   5.7496 -5.318779 8.007907 
1 1 1   10  -17    3 o   32.854   7.4395   15.343   6.2346   15.664   8.3466   14.938   9.3773   32.844   9.3064   32.194   10.053 0.6502190 13.69967 
1 1 1   10  -17    4 o   47.321   5.5005   30.420   6.6708   25.449   9.0016   36.475   9.9351   42.137   8.4737   51.006   7.6983 -8.868176 11.44847 
1 1 1   10  -17    5 o   72.670   4.3967   70.442   8.3048   70.240   11.556   70.657   11.943   71.817   6.2231   71.936   6.4248 -0.1182098 8.944575 
1 1 1   10  -17    6 o   84.795   4.1364   95.427   9.1599  104.093   13.066   87.053   12.845   87.743   5.7337   79.977   6.1982 7.765846 8.443558 
1 1 1   10  -17    7 o   59.442   4.8127   47.494   7.4069   53.258   10.808   42.390   10.171   62.137   6.7702   55.154   7.2357 6.982815 9.909156 
1 1 1   10  -17    8 o   26.913   7.5948   10.333   5.5706   8.8335   8.0365   11.719   7.7285   26.100   9.3239   28.699   9.1485 -2.599337 13.06252 
1 1 1   10  -17    9 o   24.648   7.4872   8.5582   5.2443   11.438   7.4393   5.7137   7.3941   28.272   8.9718   22.926   8.7995 5.346371 12.56679 
1 1 1   10  -17   10 o   56.228   7.0553   44.365   10.132   44.365   10.132   0.0000   0.0000   56.228   7.0553  ?   ?  0.000000 7.055312 
1 1 1   10  -17   11 o   43.929   5.3630   26.496   6.0248   22.162   8.2908   31.346   8.7700   38.790   8.4254   46.870   7.4112 -8.079929 11.22115 
1 1 1   10  -17   12 o   12.965   5.9588  -2.9529   4.6202   0.3889   6.5494  -6.2635   6.5187   17.884   7.7110   14.272   6.7292 3.611552 10.23433 
1 1 1   10  -17   13 o   52.503   4.7137   37.487   6.3942   44.769   9.2045   30.696   8.8893   56.546   6.3425   45.995   7.6706 10.55029 9.953119 
1 1 1   10  -17   14 o   40.157   5.2534   22.340   5.3772   23.896   7.5733   20.757   7.6361   40.469   7.4401   37.321   8.0696 3.147533 10.97606 
1 1 1   10  -17   15 o   39.916   5.2064   22.140   5.2979   24.184   7.5044   20.110   7.4804   40.619   7.3448   36.569   8.0509 4.049934 10.89781 
1 1 1   10  -17   16 o   47.346   4.7253   30.884   5.7646   27.957   8.0983   33.891   8.2075   43.453   7.4016   48.436   6.6652 -4.982052 9.960323 
1 1 1   10  -17   17 o   32.185   6.2404   15.114   5.0559   19.805   6.9941   9.9789   7.3169   36.090   7.6580   25.636   8.9190 10.45325 11.75557 
1 1 1   10  -17   18 o   29.374   6.1601   12.712   4.5746   17.218   6.3062   7.7062   6.6461   33.555   7.3957   23.098   8.4477 10.45682 11.22769 
1 1 1   10  -17   19 o   66.885   5.6614   63.960   9.7960   0.0000   0.0000   63.960   9.7960  ?   ?    66.885   5.6614 0.000000 5.661386 
1 1 1   10  -17   20 o   61.050   3.8970   51.121   6.1806   49.347   8.4788   53.133   9.0286   58.501   5.6190   60.555   5.7794 -2.054001 8.060627 
1 1 1   10  -17   21 o   38.669   7.5861   23.848   7.3872   0.0000   0.0000   23.848   7.3872  ?   ?    38.669   7.5861 0.000000 7.586111 
1 1 1   10  -17   22 o   44.402   4.6195   28.063   5.2782   26.346   7.1172   30.161   7.8682   41.081   6.8771   43.737   7.1347 -2.655773 9.909452 
1 1 1   10  -17   23 o   26.332   6.3849   10.858   4.3453   16.196   6.2516   5.8698   6.0440   31.197   7.7161   20.176   7.8970 11.02142 11.04090 
1 1 1   10  -16    0 o   98.390   3.9829  127.885   10.234  127.442   14.089  128.380   14.890   97.541   5.5539   97.762   5.8593 -0.2214279 8.073250 
1 1 1   10  -16    1 o   82.265   4.0252   89.393   8.6477   85.096   11.920   94.168   12.565   79.588   5.7743   83.740   5.7809 -4.151962 8.170762 
1 1 1   10  -16    2 o   98.244   3.9605  127.422   10.161  126.484   14.161  128.418   14.590   97.202   5.6023   97.889   5.7321 -0.6868057 8.015147 
1 1 1   10  -16    3 o   59.648   4.6305   47.422   7.1564   57.480   10.119   37.358   10.122   65.277   6.0034   51.936   7.6957 13.34089 9.760341 
1 1 1   10  -16    4 o   29.297   7.3927   12.074   5.6562   11.792   7.5076   12.444   8.6017   29.128   8.9791   30.051   9.6591 -0.9231796 13.18797 
1 1 1   10  -16    5 o   46.301   5.5653   28.989   6.5946   25.322   9.2329   32.807   9.4222   42.246   8.6596   48.600   7.6788 -6.354607 11.57379 
1 1 1   10  -16    6 o   68.390   4.3513   62.150   7.7311   63.534   10.997   60.797   10.871   68.546   6.2106   67.014   6.2851 1.531639 8.835940 
1 1 1   10  -16    7 o   49.328   5.0946   32.708   6.4684   46.787   9.8037   21.854   8.6079   58.615   6.5148   39.143   8.6509 19.47118 10.82963 
1 1 1   10  -16    8 o   51.608   4.9936   35.758   6.6460   39.089   9.6100   32.705   9.2011   53.278   7.0824   48.507   7.5058 4.771107 10.31976 
1 1 1   10  -16    9 o   15.076   6.5984  -0.8359   4.9477  -1.5097   7.3403  -0.2748   6.6979   18.043   7.9624   17.968   7.7724 0.7572746E-01 11.12704 
1 1 1   10  -16   10 o   20.217   7.4060   4.6807   5.1109   3.5741   7.2772   5.7577   7.1796   21.321   8.5609   23.014   8.7094 -1.692337 12.21237 
1 1 1   10  -16   11 o   61.333   6.2947   51.493   9.9395   0.0000   0.0000   51.493   9.9395  ?   ?    61.333   6.2947 0.000000 6.294724 
1 1 1   10  -16   12 f   75.259   4.0040   75.468   7.8411   82.206   11.466   69.549   10.747   77.783   5.6840   71.451   5.8097 6.331696 8.127772 
1 1 1   10  -16   13 o   58.700   4.3012   46.242   6.5477   52.743   9.8009   41.002   8.7995   61.873   6.1469   54.412   6.3096 7.461033 8.808838 
1 1 1   10  -16   14 o   46.458   5.0534   29.455   6.0322   25.496   8.4989   33.473   8.5630   41.835   8.0714   48.692   6.9295 -6.856842 10.63796 
1 1 1   10  -16   15 o   55.085   4.4079   40.995   6.2878   38.599   8.8407   43.448   8.9450   52.373   6.6110   55.812   6.2440 -3.438885 9.093537 
1 1 1   10  -16   16 o   72.123   3.8807   69.786   7.2825   80.403   10.646   60.450   9.9835   76.526   5.3611   65.995   5.8534 10.53038 7.937455 
1 1 1   10  -16   17 o   55.635   4.3343   42.047   6.2477   37.628   8.5753   47.047   9.1210   51.372   6.5402   57.786   6.1380 -6.414043 8.969377 
1 1 1   10  -16   18 o   44.913   4.7541   27.856   5.4914   34.655   7.8422   21.314   7.6920   49.240   6.2385   37.342   8.1191 11.89769 10.23906 
1 1 1   10  -16   19 o   47.528   4.3817   31.061   5.3774   27.666   7.2254   35.276   8.0511   43.528   6.5600   49.348   6.3979 -5.820496 9.163280 
1 1 1   10  -16   20 o   27.817   5.9648   11.388   4.2030   12.212   5.9582   10.572   5.9298   27.877   7.8502   25.972   7.9756 1.905130 11.19093 
1 1 1   10  -16   21 o   39.592   4.8011   22.095   4.8626   19.976   6.6024   24.607   7.1886   35.996   7.2737   40.180   7.1111 -4.183136 10.17218 
1 1 1   10  -16   22 o   47.043   4.4354   31.008   5.3847   34.559   7.3258   26.835   7.9419   48.466   5.9103   41.124   7.6772 7.341667 9.688734 
1 1 1   10  -16   23 f   9.9355   4.7823  -4.6706   3.6609  -0.6314   5.2411  -8.5188   5.1157   14.664   6.5828   10.813   5.3041 3.850761 8.453811 
1 1 1   10  -16   24 o   15.577   6.1832   2.6641   3.7527   1.2545   5.0966   4.3331   5.5461   15.735   6.7934   18.636   7.4768 -2.900507 10.10215 
1 1 1   10  -15    0 o   99.079   3.8447  129.316   9.9481  129.428   13.639  129.188   14.542   98.593   5.3167   98.366   5.6852 0.2270355 7.783911 
1 1 1   10  -15    1 o   62.449   4.6050   51.822   7.4573   52.815   10.489   50.808   10.604   62.514   6.5210   61.231   6.7430 1.282871 9.380410 
1 1 1   10  -15    2 o  135.517   3.6375  241.626   12.873  231.111   17.627  253.644   18.845  132.051   5.1115  138.295   5.2180 -6.244476 7.304412 
1 1 1   10  -15    3 o   71.578   4.2015   67.799   7.8193   70.078   11.008   65.477   11.109   72.323   5.8790   69.808   6.1569 2.515633 8.512910 
1 1 1   10  -15    4 o   51.272   4.8763   35.094   6.4506   36.423   9.0331   33.711   9.2147   51.708   6.8585   49.566   7.3407 2.142193 10.04617 
1 1 1   10  -15    5 o   55.915   4.5412   41.575   6.5739   41.587   9.1899   41.563   9.4079   55.416   6.4720   55.349   6.6412 0.6708908E-01 9.273214 
1 1 1   10  -15    6 o   43.506   5.4042   25.503   6.0078   28.878   8.6190   22.313   8.3786   45.748   7.4722   39.856   8.3187 5.892681 11.18186 
1 1 1   10  -15    7 o   23.643   7.6521   7.3856   5.3915   0.8018   7.1833   15.879   8.1589   19.428   8.2163   33.487   9.0946 -14.05853 12.25639 
1 1 1   10  -15    8 o   67.208   4.2340   59.855   7.3933   59.940   10.876   59.781   10.080   66.665   6.3229   66.730   5.8433 -0.6476593E-01 8.609480 
1 1 1   10  -15    9 f   92.397   3.7683  112.498   9.0928  121.234   13.391  105.025   12.386   95.318   5.4017   88.707   5.3720 6.610809 7.618172 
1 1 1   10  -15   10 o  101.625   3.7144  136.134   9.8579  155.911   14.846  120.539   13.184  108.249   5.2517   95.013   5.3348 13.23629 7.486011 
1 1 1   10  -15   11 o   41.525   7.8800   24.223   8.2327   24.223   8.2327   0.0000   0.0000   41.525   7.8800  ?   ?  0.000000 7.880032 
1 1 1   10  -15   12 o   16.809   6.7821   1.8830   4.5915   4.2484   6.3597  -0.6922   6.6358   21.024   8.1362   17.621   7.6788 3.403811 11.18756 
1 1 1   10  -15   13 o   59.535   4.2664   47.289   6.5894   51.219   9.6755   43.889   8.9988   61.302   6.1257   56.684   6.1790 4.618202 8.700838 
1 1 1   10  -15   14 o   31.591   6.4489   14.054   5.1404   20.609   7.6992   8.7817   6.9047   37.816   8.0435   25.500   8.6721 12.31598 11.82805 
1 1 1   10  -15   15 o  101.922   3.6029  137.772   9.5900  136.532   13.695  138.966   13.434  100.480   5.2370  101.601   5.0630 -1.120667 7.284204 
1 1 1   10  -15   16 o   46.810   4.5912   29.681   5.5402   41.016   8.3012   20.577   7.4396   54.492   5.9290   37.591   7.8324 16.90073 9.823458 
1 1 1   10  -15   17 o   46.811   4.6386   29.800   5.5960   28.028   7.7172   31.765   8.1265   44.362   6.8843   47.338   6.7660 -2.976406 9.652628 
1 1 1   10  -15   18 o   52.954   4.3039   38.000   5.9003   34.472   8.2016   41.785   8.4947   49.277   6.5344   54.607   6.0588 -5.329597 8.911085 
1 1 1   10  -15   19 o   34.362   5.7822   16.799   5.0046   27.243   7.3494   7.7697   6.8337   43.404   6.6995   23.676   8.5803 19.72771 10.88596 
1 1 1   10  -15   20 o   29.654   6.0644   12.797   4.5380   6.8074   6.0895   20.276   6.8053   22.219   8.0924   36.754   7.3469 -14.53471 10.92992 
1 1 1   10  -15   21 o   14.373   6.0498   0.9746   3.8649   1.6653   5.4616   0.2818   5.4700   16.979   7.1716   15.970   6.9652 1.009553 9.997271 
1 1 1   10  -15   22 o   25.710   6.4020   9.9706   4.2820   6.4551   5.7019   14.518   6.4847   21.312   7.8201   30.095   8.0805 -8.783432 11.24496 
1 1 1   10  -15   23 o   22.241   6.6495   7.6024   4.1607   6.9284   5.6980   8.3723   6.0896   21.525   7.8297   23.080   8.1299 -1.554125 11.28718 
1 1 1   10  -15   24 o   44.983   4.3885   28.453   5.0897   22.127   6.8442   36.281   7.6129   37.414   7.2668   49.367   6.0303 -11.95367 9.442995 
1 1 1   10  -14    0 o  132.076   3.5669  229.187   12.303  229.005   17.273  229.374   17.528  131.626   5.0249  131.709   5.0960 -0.8319092E-01 7.156714 
1 1 1   10  -14    1 o   79.801   3.8688   83.748   8.0627   76.026   10.921   92.998   11.953   75.550   5.5747   83.617   5.5046 -8.067535 7.834415 
1 1 1   10  -14    2 o   28.697   7.1176   11.435   5.3082   6.7957   7.1093   17.279   7.9797   24.253   8.7574   35.080   8.7418 -10.82684 12.37381 
1 1 1   10  -14    3 o   48.458   4.9314   31.320   6.1537   44.093   9.1735   20.869   8.2976   57.272   6.2341   38.631   8.4591 18.64100 10.50814 
1 1 1   10  -14    4 o   78.322   3.8454   80.656   7.8653   69.213   10.657   94.346   11.656   72.040   5.7114   84.282   5.3232 -12.24192 7.807498 
1 1 1   10  -14    5 o  110.807   3.5532  161.284   10.282  159.340   14.778  163.108   14.315  109.776   5.1550  111.125   4.9327 -1.348862 7.134769 
1 1 1   10  -14    6 o   54.513   4.5594   39.459   6.4313   37.166   9.0511   41.797   9.1400   52.367   6.7774   55.684   6.4017 -3.317345 9.322809 
1 1 1   10  -14    7 o  163.431   3.6269  351.050   15.480  363.676   22.550  339.797   21.288  165.773   5.2087  160.288   5.0856 5.484680 7.279725 
1 1 1   10  -14    8 o   38.668   5.6182   20.233   5.5074   21.896   8.0298   18.757   7.5680   39.633   8.0330   36.605   8.1283 3.027813 11.42802 
1 1 1   10  -14    9 o  112.720   3.5826  167.064   10.546  161.927   14.834  172.314   14.996  110.569   5.1373  114.093   5.0330 -3.523697 7.191893 
1 1 1   10  -14   10 o   75.990   3.8925   76.238   7.6987   73.094   10.839   79.439   10.937   73.951   5.6553   77.170   5.4622 -3.218079 7.862445 
1 1 1   10  -14   11 o  100.898   3.6430  133.981   9.5992  133.525   13.560  134.438   13.591  100.192   5.2001  100.537   5.1943 -0.3446426 7.349921 
1 1 1   10  -14   12 o   68.932   5.8156   63.825   10.371   0.0000   0.0000   63.825   10.371  ?   ?    68.932   5.8156 0.000000 5.815600 
1 1 1   10  -14   13 o   61.479   4.1831   50.190   6.6761   61.084   10.091   41.710   8.9032   67.365   5.7923   55.427   6.2605 11.93752 8.528988 
1 1 1   10  -14   14 o   87.498   3.7019  101.081   8.4588  110.129   12.406   93.219   11.564   90.681   5.2612   83.374   5.3391 7.307060 7.495724 
1 1 1   10  -14   15 f   72.053   3.8603   68.944   7.2374   65.550   10.256   72.311   10.215   69.570   5.6948   73.229   5.3789 -3.658791 7.833467 
1 1 1   10  -14   16 o   50.677   4.4240   34.510   5.7962   28.649   8.0056   40.968   8.4029   45.171   7.0139   54.642   5.9865 -9.471146 9.221377 
1 1 1   10  -14   17 o   38.317   5.1429   20.127   5.0164   21.951   7.1038   18.312   7.0848   39.224   7.2004   35.487   7.8526 3.736534 10.65404 
1 1 1   10  -14   18 o   58.154   4.0727   45.408   6.1462   45.904   8.7022   44.914   8.6819   57.643   5.8624   56.982   5.9206 0.6607399 8.331949 
1 1 1   10  -14   19 o   77.791   3.6985   80.789   7.5136   78.747   10.836   82.681   10.428   75.616   5.5254   77.742   5.1656 -2.126099 7.563917 
1 1 1   10  -14   20 o   50.899   4.3505   35.290   5.7273   38.465   8.2685   32.362   7.9408   52.092   6.1997   47.504   6.5773 4.587666 9.038653 
1 1 1   10  -14   21 o   50.112   4.2770   34.330   5.5437   33.125   7.7432   35.598   7.9405   47.984   6.3340   49.829   6.2387 -1.845795 8.890520 
1 1 1   10  -14   22 o   17.099   6.5243   3.3733   4.0499   6.2763   5.4794  -0.1220   6.0124   21.248   7.6857   16.382   7.2190 4.865406 10.54443 
1 1 1   10  -14   23 o   64.976   5.6158   60.352   9.4356   0.0000   0.0000   60.352   9.4356  ?   ?    64.976   5.6158 0.000000 5.615815 
1 1 1   10  -14   24 o   75.575   5.4523   82.066   10.689   0.0000   0.0000   82.066   10.689  ?   ?    75.575   5.4523 0.000000 5.452266 
1 1 1   10  -14   25 o   14.697   6.0748   1.6863   3.7936  -2.3812   5.3527   5.7910   5.3772   13.834   6.3785   20.101   7.5527 -6.267655 9.885748 
1 1 1   10  -13    0 o  129.812   3.4674  221.167   11.755  225.048   16.736  217.389   16.514  130.612   4.9064  128.365   4.9263 2.247116 6.952761 
1 1 1   10  -13    1 o   24.887   7.1417   8.4578   4.8841   15.308   6.8009   1.1618   7.0186   33.157   7.9557   19.590   8.1935 13.56761 11.42044 
1 1 1   10  -13    2 o  106.324   3.5473  148.388   9.8496  141.353   13.789  155.717   14.074  103.485   5.1023  108.648   4.9603 -5.162872 7.116000 
1 1 1   10  -13    3 o   55.495   4.3355   40.767   6.2334   42.819   8.8017   38.703   8.8289   56.529   6.0565   53.621   6.4333 2.907589 8.835657 
1 1 1   10  -13    4 o   39.249   5.4113   20.727   5.3991   19.590   7.6244   21.871   7.6465   37.559   8.0171   39.823   7.6303 -2.263851 11.06776 
1 1 1   10  -13    5 o   67.170   3.9393   59.493   6.8799   61.091   9.9320   58.019   9.5392   67.722   5.6679   66.005   5.5865 1.717072 7.958239 
1 1 1   10  -13    6 o   83.862   3.6217   92.335   7.9317   86.951   11.092   97.968   11.346   80.968   5.2745   86.012   5.0738 -5.044121 7.318747 
1 1 1   10  -13    7 o   59.776   4.2516   47.246   6.5937   47.925   9.4343   46.598   9.2192   59.811   6.1264   58.982   6.0720 0.8292465 8.625643 
1 1 1   10  -13    8 o   61.883   4.1523   50.600   6.6717   43.387   9.1859   58.652   9.7059   56.827   6.2956   66.331   5.6571 -9.503925 8.463866 
1 1 1   10  -13    9 o   62.070   4.0671   50.896   6.5562   57.891   9.5646   44.697   9.0045   65.887   5.6122   57.726   6.0636 8.160427 8.262205 
1 1 1   10  -13   10 o   93.448   3.5645  114.718   8.6989  116.679   12.506  112.881   12.108   93.806   5.1244   92.285   5.0429 1.521484 7.189624 
1 1 1   10  -13   11 o   35.685   6.0750   17.387   5.4585   12.909   7.7138   21.878   7.7253   30.525   9.0377   39.699   7.7294 -9.174332 11.89218 
1 1 1   10  -13   12 o   46.512   6.9748   29.574   8.2108   29.574   8.2108   0.0000   0.0000   46.512   6.9748  ?   ?  0.000000 6.974751 
1 1 1   10  -13   13 o   71.469   3.9044   67.489   7.2597   68.988   10.470   66.100   10.075   71.812   5.6280   70.313   5.5312 1.499077 7.891043 
1 1 1   10  -13   14 o   55.419   4.2937   40.818   6.1657   39.707   8.5369   42.030   8.9145   54.161   6.1443   55.714   6.2337 -1.552567 8.752809 
1 1 1   10  -13   15 o  148.541   3.6444  290.961   14.137  297.789   20.370  284.615   19.637  149.507   5.2170  146.204   5.1431 3.303391 7.325905 
1 1 1   10  -13   16 o   90.417   3.6903  108.042   8.7138  114.909   12.567  101.684   12.093   92.557   5.2205   86.993   5.3487 5.563286 7.474152 
1 1 1   10  -13   17 o   13.252   5.8869  -1.2283   4.0776  -0.2075   5.4703  -2.5047   6.1168   16.226   7.0216   15.688   7.0709 0.5375147 9.964948 
1 1 1   10  -13   18 o   46.223   4.7374   28.934   5.6378   28.476   8.1742   29.349   7.7861   44.834   7.2272   45.765   6.7144 -0.9311676 9.864849 
1 1 1   10  -13   19 o   62.405   3.9599   52.154   6.4202   53.305   9.0265   50.976   9.1334   62.327   5.6056   60.826   5.8208 1.500237 8.081124 
1 1 1   10  -13   20 o   17.058   6.3616   3.2919   3.8010   4.6592   5.2737   1.8137   5.4833   19.939   7.4820   17.546   7.2821 2.393009 10.44074 
1 1 1   10  -13   21 o   24.078   6.5695   8.4728   4.2458   7.0346   5.8579   10.065   6.1627   22.587   7.9719   25.953   8.1575 -3.366262 11.40597 
1 1 1   10  -13   22 o   15.488   6.2045   2.0671   3.8129  -0.5799   5.4750   4.5597   5.3130   15.525   6.8626   19.553   7.4699 -4.028492 10.14372 
1 1 1   10  -13   23 o   37.361   5.0624   19.660   4.8121   23.895   6.6161   14.902   7.0117   40.368   6.4963   30.581   8.4826 9.787046 10.68435 
1 1 1   10  -13   24 o   45.441   4.4365   28.719   5.1976   26.561   6.8749   31.597   7.9408   42.338   6.4192   45.886   6.8352 -3.547832 9.376855 
1 1 1   10  -13   25 o   28.055   5.7181   11.690   4.0473   9.1562   5.1742   15.684   6.4961   24.005   7.4633   30.990   7.9790 -6.984360 10.92539 
1 1 1   10  -13   26 o   45.153   4.3749   28.616   5.0942   25.119   7.2382   32.049   7.1707   40.062   7.1822   46.401   6.0624 -6.338905 9.398776 
1 1 1   10  -12    0 o  140.166   3.4453  257.710   12.611  275.031   18.373  242.278   17.342  144.472   4.8697  135.590   4.8975 8.882339 6.906438 
1 1 1   10  -12    1 o  134.573   3.4265  237.525   12.042  261.973   17.928  217.427   16.255  141.011   4.8685  128.469   4.8450 12.54146 6.868451 
1 1 1   10  -12    2 o   78.893   3.6282   81.676   7.4753   90.546   11.015   74.103   10.178   82.711   5.1249   74.769   5.2455 7.941742 7.333507 
1 1 1   10  -12    3 o  191.910   3.6604  483.327   18.345  483.646   26.031  483.012   25.858  191.484   5.2054  191.370   5.1739 0.1138763 7.339366 
1 1 1   10  -12    4 o   60.878   4.0429   48.900   6.3910   47.531   9.0106   50.287   9.0662   59.675   5.8573   61.426   5.7173 -1.751377 8.185128 
1 1 1   10  -12    5 o   64.052   3.9837   54.094   6.6307   49.681   9.2574   58.742   9.5017   61.017   5.8825   66.471   5.5237 -5.454628 8.069363 
1 1 1   10  -12    6 f  130.649   3.4465  223.886   11.759  231.559   17.040  216.909   16.249  132.561   4.9221  128.316   4.8489 4.244385 6.909384 
1 1 1   10  -12    7 o   50.278   4.4126   33.503   5.7352   31.709   8.0540   35.349   8.1689   48.471   6.5286   51.293   6.2260 -2.821987 9.021410 
1 1 1   10  -12    8 f   95.359   3.4967  119.304   8.7079  129.242   12.848  110.861   11.843   98.886   4.9914   91.571   4.9709 7.315636 7.044389 
1 1 1   10  -12    9 o   75.288   3.7147   74.420   7.3037   79.714   10.761   69.899   9.9451   77.515   5.3486   72.577   5.2833 4.937988 7.518042 
1 1 1   10  -12   10 o  103.508   3.5102  140.606   9.4885  142.635   13.692  138.732   13.161  103.974   5.0426  102.569   4.9134 1.405403 7.040510 
1 1 1   10  -12   11 o   27.778   6.6737   10.673   4.7809   17.787   7.0914   4.7465   6.4732   35.775   7.8095   21.848   8.2694 13.92639 11.37415 
1 1 1   10  -12   12 o   67.328   3.9803   59.835   6.9675   57.105   9.8633   62.554   9.8438   65.362   5.8398   68.505   5.5500 -3.143417 8.056425 
1 1 1   10  -12   13 o  143.295   5.0948  271.652   19.066   0.0000   0.0000  271.652   19.066  ?   ?   143.295   5.0948 0.000000 5.094757 
1 1 1   10  -12   14 o   28.295   6.7367   11.129   4.9064   4.8628   6.5943   18.901   7.3434   21.987   8.3406   36.770   7.8841 -14.78213 11.47710 
1 1 1   10  -12   15 o   88.445   3.8006  103.053   8.7786  103.792   12.580  102.352   12.256   88.179   5.4899   87.599   5.3835 0.5797806 7.689086 
1 1 1   10  -12   16 o   28.616   6.2837   11.398   4.5673   15.407   6.6541   7.8267   6.2803   33.008   7.8363   24.523   8.2711 8.484959 11.39376 
1 1 1   10  -12   17 o  111.374   3.5176  163.701   10.231  163.892   14.533  163.513   14.406  110.833   5.0208  110.723   4.9822 0.1099930 7.073264 
1 1 1   10  -12   18 o   36.516   5.2525   18.243   4.8647   36.495   7.7842   6.5463   6.2315   51.648   5.8758   22.919   8.2079 28.72880 10.09426 
1 1 1   10  -12   19 o   59.794   3.9112   47.740   6.0739   53.757   8.8324   42.341   8.3661   62.841   5.4355   55.535   5.8568 7.305965 7.990430 
1 1 1   10  -12   20 o   54.291   4.0440   39.568   5.6925   37.753   7.7789   41.659   8.3526   52.284   5.7945   54.885   5.9212 -2.600407 8.284760 
1 1 1   10  -12   21 o   42.341   4.6235   24.492   5.0294   25.720   7.1138   23.265   7.1114   42.466   6.6313   40.139   7.0408 2.327148 9.671978 
1 1 1   10  -12   22 o   15.073   6.0158   1.9152   3.5701  -1.4004   4.8041   6.0044   5.3353   14.103   6.3186   21.210   7.5948 -7.106657 9.879595 
1 1 1   10  -12   23 o   23.826   6.6137   8.4160   4.2609   3.5471   5.7326   14.426   6.3691   18.937   7.6000   30.577   7.9146 -11.64000 10.97280 
1 1 1   10  -12   24 o   37.471   4.8669   19.705   4.6501   25.557   6.6630   14.148   6.4929   41.846   6.2917   29.925   8.1071 11.92102 10.26212 
1 1 1   10  -12   25 o   92.471   3.5120  115.796   8.4811  102.671   11.097  134.232   13.152   85.410   4.9968   97.418   5.1881 -12.00807 7.203136 
1 1 1   10  -12   26 f   45.094   4.3634   28.442   5.0742   25.629   6.9002   31.754   7.4878   41.073   6.6612   46.014   6.4049 -4.941200 9.240924 
1 1 1   10  -11    0 f   25.226   6.8852   8.7162   4.6627   5.2475   6.3493   12.777   6.8694   22.264   8.2380   30.438   8.3777 -8.173326 11.74949 
1 1 1   10  -11    1 o  127.809   3.3297  214.098   11.114  206.847   15.478  221.815   15.968  125.389   4.7267  129.850   4.7089 -4.460884 6.671991 
1 1 1   10  -11    2 o   95.303   3.4393  119.070   8.5599  115.941   11.997  122.316   12.217   93.723   4.9186   96.281   4.8749 -2.557968 6.925074 
1 1 1   10  -11    3 o  187.755   3.6059  462.321   17.681  461.512   24.995  463.131   25.014  187.179   5.1132  187.509   5.1082 -0.3295746 7.227641 
1 1 1   10  -11    4 o  113.780   3.3394  169.681   9.9228  186.450   14.632  155.404   13.502  119.049   4.7064  108.677   4.7572 10.37143 6.691913 
1 1 1   10  -11    5 o   29.515   6.0276   11.924   4.4889   6.8490   6.0497   18.141   6.6958   23.628   8.1162   36.321   7.3121 -12.69279 10.92430 
1 1 1   10  -11    6 o   71.624   3.6850   67.474   6.8693   71.216   9.9098   64.014   9.5307   73.330   5.2086   69.488   5.2917 3.842232 7.425102 
1 1 1   10  -11    7 f   96.674   3.3884  122.527   8.5547  131.788   12.490  114.343   11.741  100.063   4.7797   93.072   4.8472 6.991371 6.807429 
1 1 1   10  -11    8 o  171.937   3.5566  387.753   15.970  392.240   22.935  383.530   22.250  172.524   5.0904  170.627   4.9933 1.896820 7.130541 
1 1 1   10  -11    9 o  154.743   3.5069  314.071   14.172  327.836   20.967  302.492   19.230  157.710   5.0908  151.554   4.8586 6.155472 7.037182 
1 1 1   10  -11   10 o  109.734   3.3896  157.911   9.7138  155.396   13.880  160.324   13.599  108.605   4.8938  110.348   4.7189 -1.742973 6.798401 
1 1 1   10  -11   11 o   70.775   3.7752   65.951   6.9524   67.250   9.8187   64.643   9.8458   71.185   5.3201   69.757   5.4479 1.428185 7.614674 
1 1 1   10  -11   12 o  163.475   3.5825  350.781   15.294  355.040   21.866  346.702   21.400  164.024   5.1048  162.103   5.0551 1.921021 7.184202 
1 1 1   10  -11   13 o   26.806   8.1872   9.7225   6.2584   9.7225   6.2584   0.0000   0.0000   26.806   8.1872  ?   ?  0.000000 8.187249 
1 1 1   10  -11   14 o   30.564   6.4827   12.899   5.0141   14.240   7.2516   11.671   6.9405   31.905   8.5360   29.098   8.5610 2.806761 12.08946 
1 1 1   10  -11   15 o  161.285   3.6203  342.016   15.249  342.569   21.663  341.473   21.468  160.848   5.1570  160.608   5.1185 0.2407837 7.265938 
1 1 1   10  -11   16 o  154.303   3.6018  313.319   14.514  320.036   20.991  307.166   20.090  155.309   5.1755  152.210   5.0541 3.098999 7.233918 
1 1 1   10  -11   17 o   64.509   3.9608   55.140   6.6404   58.589   9.5355   51.892   9.2528   66.042   5.5810   62.064   5.7749 3.977894 8.031049 
1 1 1   10  -11   18 o   71.607   3.7795   67.970   7.0428   67.362   9.8650   68.603   10.058   70.747   5.3798   71.376   5.4367 -0.6296616 7.648489 
1 1 1   10  -11   19 f   64.245   3.7780   54.884   6.3107   62.724   9.3283   48.269   8.5693   68.126   5.2846   59.599   5.5703 8.526802 7.678186 
1 1 1   10  -11   20 o   58.011   3.8671   44.938   5.8251   46.701   8.3685   43.282   8.1132   58.475   5.5464   56.254   5.5969 2.220734 7.879576 
1 1 1   10  -11   21 o   41.336   4.5941   23.242   4.8754   25.954   6.8810   20.507   6.9089   42.991   6.3173   37.699   7.2811 5.291550 9.639581 
1 1 1   10  -11   22 o   27.548   6.0504   10.898   4.2337   6.6955   5.8680   15.460   6.1144   22.358   7.9694   32.348   7.3987 -9.989061 10.87435 
1 1 1   10  -11   23 o   34.607   5.1878   16.792   4.5442   15.395   6.0896   18.547   6.8260   32.044   7.4227   35.113   7.6595 -3.069061 10.66606 
1 1 1   10  -11   24 o   16.402   6.2269   3.0464   3.6774   1.2127   4.7237   5.8674   5.8590   15.820   6.6752   21.131   7.8947 -5.311100 10.33850 
1 1 1   10  -11   25 o   43.176   4.4575   25.882   4.9537   24.881   6.5676   27.202   7.5448   41.155   6.3121   42.515   7.0417 -1.360184 9.456673 
1 1 1   10  -11   26 o   29.754   5.8652   13.131   4.3954   15.318   6.1251   10.810   6.3111   31.006   7.6189   25.747   8.2735 5.259356 11.24712 
1 1 1   10  -11   27 o   19.218   6.5741   5.4117   3.9682  -0.1469   5.3016   12.493   5.9837   15.164   6.7255   27.616   7.8988 -12.45224 10.37416 
1 1 1   10  -10    2 o   35.883   7.0997   17.640   6.4175   22.977   9.2218   12.628   8.9364   40.714   8.9198   30.886   9.8366 9.828104 13.27860 
1 1 1   10  -10    3 o  115.326   3.3971  174.259   10.231  170.792   14.107  178.106   14.861  113.989   4.7388  116.380   4.8896 -2.390152 6.809101 
1 1 1   10  -10    4 o  193.797   3.6385  492.343   18.414  488.453   25.810  496.376   26.280  192.657   5.1299  194.198   5.1819 -1.540939 7.291671 
1 1 1   10  -10    5 o   71.426   3.5934   67.043   6.6814   69.543   9.4797   64.575   9.4184   72.531   5.0359   69.851   5.2004 2.680382 7.239054 
1 1 1   10  -10    6 o  194.707   3.6573  497.078   18.597  494.218   26.210  499.977   26.390  193.744   5.1802  194.868   5.1856 -1.124054 7.329742 
1 1 1   10  -10    7 o   18.621   6.6622   3.9200   4.1046   0.6373   5.6596   7.5626   5.9618   17.455   7.3325   24.359   8.0557 -6.903902 10.89312 
1 1 1   10  -10    8 o  129.259   3.3320  218.959   11.248  231.768   16.465  207.753   15.401  132.739   4.7499  125.685   4.6922 7.054085 6.676694 
1 1 1   10  -10    9 o   49.557   4.2529   32.497   5.4509   28.766   7.6167   36.415   7.8041   46.176   6.4957   52.199   5.8242 -6.022598 8.724431 
1 1 1   10  -10   10 o  177.754   3.5688  414.391   16.567  398.238   23.001  431.802   23.881  173.869   5.0656  181.052   5.0507 -7.183273 7.153366 
1 1 1   10  -10   11 o  161.241   3.4822  340.947   14.663  331.829   20.524  350.452   20.956  158.722   4.9514  163.124   4.9192 -4.402176 6.979590 
1 1 1   10  -10   12 o  109.159   3.3892  156.253   9.6616  159.841   13.788  152.792   13.542  110.173   4.7922  107.712   4.8144 2.460716 6.792857 
1 1 1   10  -10   13 o   17.784   6.6610   3.1738   4.1761   3.0153   5.8432   3.3393   5.9706   19.640   7.7408   20.076   7.8514 -0.4363480 11.02565 
1 1 1   10  -10   14 o  138.625   4.9223  253.542   17.820   0.0000   0.0000  253.542   17.820  ?   ?   138.625   4.9223 0.000000 4.922279 
1 1 1   10  -10   15 o  101.773   3.4648  136.019   9.2088  137.026   12.998  135.003   13.049  101.863   4.8860  101.095   4.9426 0.7677765 6.949935 
1 1 1   10  -10   16 o  146.237   3.5154  281.056   13.426  282.926   19.208  279.271   18.772  146.230   5.0300  145.313   4.9467 0.9163055 7.054788 
1 1 1   10  -10   17 o   33.708   5.5890   15.495   4.7475   8.9261   6.3654   23.729   7.1271   25.831   8.3098   41.556   6.8027 -15.72534 10.73918 
1 1 1   10  -10   18 f   75.323   3.7023   74.828   7.2828   63.774   9.8071   88.419   10.874   68.923   5.4942   81.350   5.1451 -12.42686 7.527129 
1 1 1   10  -10   19 o   82.739   3.5374   90.422   7.6435   85.716   10.649   95.423   10.978   79.904   5.1302   84.379   5.0042 -4.474213 7.166692 
1 1 1   10  -10   20 o  109.518   3.4862  158.703   9.9708  158.751   14.153  158.655   14.050  108.793   4.9813  108.780   4.9456 0.1235199E-01 7.019411 
1 1 1   10  -10   21 f   82.918   3.5284   91.209   7.6404   95.692   11.224   87.338   10.430   84.055   5.1376   80.369   4.9942 3.685768 7.165000 
1 1 1   10  -10   22 f   39.717   4.5906   21.516   4.6737   21.683   6.4318   21.330   6.8031   39.062   6.5360   38.504   7.0244 0.5571365 9.594838 
1 1 1   10  -10   23 o   66.686   3.6670   59.673   6.3616   53.263   8.6300   67.301   9.4144   62.038   5.3800   69.910   5.1936 -7.872913 7.477856 
1 1 1   10  -10   24 o   54.910   4.0316   40.952   5.7409   37.545   7.8094   44.957   8.4682   51.442   5.9212   56.398   5.8339 -4.956718 8.312284 
1 1 1   10  -10   25 o   31.393   5.3583   14.084   4.2353   14.934   5.7491   13.076   6.2630   31.364   7.1746   28.883   8.0188 2.480988 10.75988 
1 1 1   10  -10   26 o   34.895   5.1929   17.430   4.5880   21.323   6.5725   13.730   6.4075   37.442   6.9784   29.167   8.1154 8.275003 10.70322 
1 1 1   10  -10   27 f   35.268   5.1090   17.868   4.5686   16.368   6.2747   19.561   6.6648   32.031   7.6131   35.224   7.4765 -3.193039 10.67038 
1 1 1   10   -9    0 o   15.187   6.3463   0.5732   4.2054   2.6994   5.9011  -1.6210   5.9947   19.505   7.7500   16.382   7.2141 3.123253 10.58803 
1 1 1   10   -9    1 o  109.862   3.2694  158.043   9.3800  153.548   13.084  162.796   13.454  108.135   4.6333  111.345   4.6269 -3.209793 6.547944 
1 1 1   10   -9    2 f   60.875   6.4189   49.437   10.051   48.439   14.075   50.476   14.357   59.556   9.3580   60.827   9.3365 -1.271099 13.21903 
1 1 1   10   -9    9 o   81.728   3.4266   87.536   7.3135   89.891   10.535   85.346   10.161   82.518   4.9108   80.406   4.8617 2.112030 6.910333 
1 1 1   10   -9   10 o   74.637   3.4498   73.017   6.7241   79.737   9.8377   67.125   9.2119   77.699   4.8729   71.245   4.9824 6.454315 6.969180 
1 1 1   10   -9   11 o  163.421   3.4771  350.126   14.840  349.885   21.093  350.363   20.881  163.028   4.9544  163.154   4.9007 -0.1253662 6.968661 
1 1 1   10   -9   12 o   50.920   4.2316   34.296   5.5762   32.751   7.5796   36.119   8.2326   49.429   5.9945   51.898   6.1968 -2.469643 8.621696 
1 1 1   10   -9   13 o   63.303   3.7441   52.771   6.1621   48.715   8.4016   57.493   9.0652   60.535   5.3702   65.812   5.3200 -5.276443 7.559148 
1 1 1   10   -9   14 o   46.340   6.3002   28.967   7.4268   28.967   7.4268   0.0000   0.0000   46.340   6.3002  ?   ?  0.000000 6.300182 
1 1 1   10   -9   15 o   58.114   4.0539   44.621   6.1139   46.255   8.6870   43.017   8.6063   58.839   5.7259   56.682   5.9005 2.156513 8.222051 
1 1 1   10   -9   16 o  114.087   3.4524  170.916   10.286  159.165   14.233  183.765   14.883  109.765   4.9650  117.980   4.8304 -8.214561 6.927047 
1 1 1   10   -9   17 f   54.145   4.1088   38.846   5.7665   48.425   8.7100   31.370   7.6943   60.140   5.6105   48.127   6.2708 12.01290 8.414344 
1 1 1   10   -9   18 o  106.903   3.4661  150.363   9.6766  156.741   14.058  144.620   13.340  108.720   4.9512  104.451   4.8905 4.268845 6.959258 
1 1 1   10   -9   19 o   79.494   3.6014   83.363   7.4766   85.260   10.672   81.534   10.478   79.816   5.1474   78.037   5.1705 1.778870 7.295845 
1 1 1   10   -9   20 o   66.088   3.7314   57.992   6.4137   45.460   8.5825   73.842   9.6520   57.805   5.7621   74.126   5.0155 -16.32163 7.639189 
1 1 1   10   -9   21 o   43.168   4.4549   25.141   4.9501   24.167   7.0808   26.073   6.9229   41.473   6.7714   43.302   6.3071 -1.829247 9.253722 
1 1 1   10   -9   22 f   42.990   4.4210   25.023   4.8927   22.501   7.1223   27.276   6.7327   39.646   7.1417   44.286   5.9739 -4.639618 9.310816 
1 1 1   10   -9   23 o   79.248   3.5370   83.746   7.3202   80.863   10.152   86.869   10.565   76.879   5.0851   79.680   5.1041 -2.801041 7.204863 
1 1 1   10   -9   24 o   87.631   3.5929  102.862   8.2224  107.986   11.712   97.882   11.546   88.553   5.0857   84.125   5.2824 4.427551 7.332716 
1 1 1   10   -9   25 o   25.549   5.9653   9.5384   3.9079   6.2840   5.0673   14.314   6.1386   21.190   7.4195   30.547   7.6980 -9.356966 10.69151 
1 1 1   10   -9   26 o   12.743   5.5942  -0.3047   3.5798  -5.8772   4.7741   6.8525   5.4106   11.453   5.4993   21.687   7.6607 -10.23391 9.430189 
1 1 1   10   -9   27 o   33.752   5.1550   16.375   4.3997   26.803   6.7609   8.7142   5.7946   42.479   6.2842   23.539   7.9447 18.93975 10.12966 
1 1 1   10   -8    0 o  199.156   3.5642  519.369   18.537  523.466   26.308  515.329   26.125  199.657   5.0455  198.098   5.0498 1.558701 7.138507 
1 1 1   10   -8    1 o   84.944   3.2645   94.438   7.2417   96.366   10.378   92.609   10.110   85.577   4.6613   83.891   4.6326 1.685539 6.571826 
1 1 1   10   -8    2 o   62.043   3.6140   50.579   5.8303   47.116   8.0423   54.416   8.4644   59.666   5.2137   64.172   5.0927 -4.506165 7.288210 
1 1 1   10   -8    3 o   78.790   3.2680   81.255   6.7243   77.468   9.3139   85.379   9.7183   76.694   4.6725   80.533   4.6405 -3.838684 6.585320 
1 1 1   10   -8    4 o   69.774   3.4642   63.749   6.3123   66.735   9.0054   60.866   8.8506   71.127   4.8776   67.890   5.0277 3.237091 7.004903 
1 1 1   10   -8    5 o  163.732   3.3730  351.021   14.423  386.127   21.725  323.358   19.285  171.472   4.8516  156.943   4.7053 14.52841 6.758523 
1 1 1   10   -8    6 o  152.406   3.3361  304.152   13.278  315.128   19.187  294.064   18.394  154.908   4.7427  149.648   4.7066 5.260284 6.681750 
1 1 1   10   -8    7 f   89.835   7.8564  107.861   18.246   0.0000   0.0000  107.861   18.246  ?   ?    89.835   7.8564 0.000000 7.856442 
1 1 1   10   -8   11 o   51.844   3.9800   35.474   5.3475   37.501   7.7427   33.625   7.3942   53.031   5.6790   50.171   5.7472 2.860306 8.079689 
1 1 1   10   -8   12 o   38.934   4.7130   20.222   4.6945   12.914   6.5066   28.156   6.7798   30.577   8.0411   45.835   5.7935 -15.25819 9.910793 
1 1 1   10   -8   13 o   85.854   3.4085   96.625   7.6421  105.815   11.139   88.453   10.504   89.549   4.7803   81.821   4.9390 7.727844 6.873540 
1 1 1   10   -8   14 o   33.642   5.1906   15.260   4.4136   23.395   6.5525   8.5030   5.9715   41.603   6.2221   25.385   8.0363 16.21712 10.16351 
1 1 1   10   -8   15 o   23.345   6.7222   7.4067   4.3205   3.4658   6.2627   10.986   5.9681   20.518   8.0365   28.239   7.8233 -7.720829 11.21564 
1 1 1   10   -8   16 f   87.830   3.4426  101.253   7.8962  106.196   11.738   97.168   10.672   89.545   5.0400   85.702   4.7873 3.842422 6.951227 
1 1 1   10   -8   17 o   40.667   4.8305   22.135   5.0298   20.446   7.2662   23.689   6.9694   38.430   7.5094   41.670   6.6262 -3.240894 10.01482 
1 1 1   10   -8   18 o   19.466   6.6523   4.6980   4.0631   2.7880   5.7276   6.6330   5.7648   19.200   7.6333   23.035   7.9222 -3.834986 11.00128 
1 1 1   10   -8   19 o   40.644   4.5907   22.152   4.7873   21.205   6.7158   23.130   6.8260   39.156   6.8151   41.001   6.5990 -1.844696 9.486422 
1 1 1   10   -8   20 o   25.203   6.0978   8.8983   3.9699   9.0949   5.5110   8.6862   5.7236   25.523   7.6579   25.095   7.8573 0.4282284 10.97178 
1 1 1   10   -8   21 o   20.136   6.3091   5.5099   3.6896   6.2113   5.0870   4.7314   5.3594   21.806   7.4434   20.387   7.5636 1.419172 10.61194 
1 1 1   10   -8   22 o   19.628   6.4755   5.1432   3.8532   8.9229   5.6728   1.9055   5.2502   25.081   7.8173   17.496   7.1798 7.584976 10.61413 
1 1 1   10   -8   23 o   51.420   3.9612   35.565   5.2784   39.664   7.5372   31.619   7.3944   53.641   5.4564   47.528   6.0981 6.113926 8.182855 
1 1 1   10   -8   24 o   55.250   3.9019   41.182   5.5937   44.853   8.0215   37.708   7.8042   56.816   5.4740   51.824   5.8700 4.992184 8.026251 
1 1 1   10   -8   25 f   14.853   5.9373   1.8795   3.4834  -0.6460   4.4694   5.7875   5.5596   14.045   6.2049   20.967   7.7176 -6.921654 9.902633 
1 1 1   10   -8   26 o   36.792   4.8167   18.984   4.5169   16.314   6.1065   22.209   6.7122   32.651   7.3399   38.541   6.9233 -5.889259 10.08991 
1 1 1   10   -8   27 f   49.280   4.1826   33.578   5.3320   35.618   7.5458   31.543   7.5354   49.404   5.9696   46.084   6.4370 3.320335 8.778985 
1 1 1   10   -8   28 o   61.767   5.5414   55.043   8.8435   0.0000   0.0000   55.043   8.8435  ?   ?    61.767   5.5414 0.000000 5.541366 
1 1 1   10   -7    0 o   51.668   3.8658   35.148   5.1785   32.949   7.2818   37.399   7.3659   49.766   5.7061   53.109   5.3853 -3.343277 7.846062 
1 1 1   10   -7    1 o  199.725   3.5716  522.079   18.629  497.762   25.420  550.289   27.380  194.803   4.9968  204.801   5.1192 -9.997803 7.153607 
1 1 1   10   -7    2 o   58.500   3.6713   44.973   5.5804   49.814   8.1537   40.708   7.6537   61.405   5.1316   55.435   5.3534 5.969936 7.415703 
1 1 1   10   -7    3 o   68.816   3.5098   62.142   6.2866   54.656   8.7309   70.201   9.0594   64.319   5.2435   73.010   4.7777 -8.691223 7.093746 
1 1 1   10   -7    4 o  133.620   3.2497  233.626   11.340  225.664   15.766  242.160   16.323  131.184   4.6020  135.895   4.5994 -4.710419 6.506369 
1 1 1   10   -7    5 o  259.017   4.0652  879.086   27.498  880.268   38.963  877.913   38.814  258.736   5.7664  258.394   5.7519 0.3417664 8.144690 
1 1 1   10   -7    6 o   58.645   3.6536   45.216   5.5679   48.589   8.0347   42.100   7.7228   60.610   5.1241   56.358   5.3098 4.251831 7.379046 
1 1 1   10   -7    7 o   45.804   4.1132   27.725   4.8677   32.929   7.1143   23.145   6.6747   49.729   5.5740   41.434   6.3728 8.295609 8.466475 
1 1 1   10   -7    8 o   89.388   3.3008  104.621   7.7055   98.101   10.683  111.692   11.125   86.301   4.7584   92.121   4.6391 -5.820168 6.645566 
1 1 1   10   -7   12 o  212.534   3.7688  592.416   20.918  574.043   28.984  612.389   30.220  208.761   5.3164  215.603   5.3672 -6.841949 7.554497 
1 1 1   10   -7   13 o  100.742   3.2801  132.982   8.6295  131.003   12.184  134.974   12.224   99.812   4.6744  101.321   4.6196 -1.509674 6.572018 
1 1 1   10   -7   14 o   20.846   6.1914   5.8263   3.6160   6.4298   5.0523   5.1924   5.1776   22.472   7.4150   21.139   7.4911 1.332531 10.54035 
1 1 1   10   -7   15 o   76.631   3.9834   77.324   7.9441   70.952   12.796   81.320   10.134   72.803   6.8093   78.412   4.9744 -5.609039 8.432736 
1 1 1   10   -7   16 o  143.615   3.4673  270.632   13.004  276.842   18.801  264.937   18.005  144.882   4.9692  141.762   4.8635 3.119583 6.953140 
1 1 1   10   -7   17 o   61.286   3.7784   49.546   6.0177   51.630   8.7354   47.664   8.3019   62.237   5.4288   59.794   5.3739 2.443428 7.638785 
1 1 1   10   -7   18 o   66.027   3.7333   57.523   6.4110   65.315   9.4459   50.869   8.7294   70.043   5.2011   61.699   5.4745 8.343861 7.551289 
1 1 1   10   -7   19 o   31.142   5.6856   13.302   4.4537   14.053   6.2207   12.513   6.3793   31.624   7.6218   29.839   8.0158 1.785007 11.06098 
1 1 1   10   -7   20 o   32.504   5.2118   14.426   4.2745   11.939   6.0734   16.868   6.0172   29.025   7.8314   34.730   6.8776 -5.704880 10.42270 
1 1 1   10   -7   21 o   86.967   3.4096   99.904   7.7438  107.942   11.242   92.647   10.682   89.769   4.8131   83.089   4.9451 6.680428 6.900672 
1 1 1   10   -7   22 o   12.392   5.4141  -0.5163   3.3181   6.8633   4.5749  -8.7068   4.8197   22.296   7.0314   10.683   5.2208 11.61338 8.757689 
1 1 1   10   -7   23 o   15.983   6.0163   2.7342   3.4151   1.3390   4.5530   4.5289   5.1638   16.016   6.6405   19.804   7.4090 -3.787739 9.949403 
1 1 1   10   -7   24 o   10.954   5.0367  -2.1764   3.3056  -1.8901   4.3933  -2.5501   5.0186   13.163   5.9571   13.767   6.2834 -0.6037531 8.658409 
1 1 1   10   -7   25 o   88.402   3.4888  104.653   8.0545  106.426   11.444  102.913   11.338   87.876   5.0076   86.372   5.0485 1.503487 7.110759 
1 1 1   10   -7   26 o   60.060   3.8339   48.964   5.9820   44.553   8.1306   54.170   8.8327   56.071   5.6284   61.961   5.5163 -5.889133 7.880941 
1 1 1   10   -7   27 o   81.821   5.2734   94.739   11.208   0.0000   0.0000   94.739   11.208  ?   ?    81.821   5.2734 0.000000 5.273416 
1 1 1   10   -7   28 o   36.650   5.2557   19.338   4.8864   17.572   7.0193   21.000   6.8065   32.800   8.2129   36.687   7.3602 -3.886581 11.02833 
1 1 1   10   -6    0 o   91.447   3.1999  109.363   7.6419  101.780   10.444  118.101   11.211   88.033   4.5585   94.956   4.5210 -6.923958 6.420273 
1 1 1   10   -6    1 o   89.250   3.2336  104.177   7.5368  104.910   10.584  103.422   10.735   89.380   4.5493   88.731   4.6489 0.6483917 6.504521 
1 1 1   10   -6    2 o  129.703   3.1788  220.011   10.767  223.333   15.314  216.763   15.142  130.577   4.4909  128.641   4.5072 1.936401 6.362592 
1 1 1   10   -6    3 o  195.099   3.5422  498.023   18.048  487.155   25.104  509.649   25.965  192.769   4.9867  197.160   5.0428 -4.391479 7.092018 
1 1 1   10   -6    4 o  130.956   3.2034  224.318   10.955  220.653   15.338  228.136   15.654  129.769   4.5258  131.950   4.5428 -2.180374 6.412441 
1 1 1   10   -6    5 o   89.543   3.2478  104.896   7.5949  109.662   10.998  100.551   10.500   91.349   4.6254   87.463   4.6135 3.885757 6.532864 
1 1 1   10   -6    6 o  190.636   3.5188  475.703   17.518  486.587   25.231  465.573   24.342  192.562   5.0173  188.370   4.9482 4.191330 7.046832 
1 1 1   10   -6    7 o   65.078   3.5046   55.606   5.9342   64.832   8.8217   47.981   8.0198   70.122   4.8471   60.231   5.1481 9.891006 7.070853 
1 1 1   10   -6    8 o  117.259   3.2175  179.972   9.8529  171.025   13.792  189.298   14.081  114.161   4.6260  120.123   4.4886 -5.961578 6.445708 
1 1 1   10   -6    9 o   22.254   6.4098   6.6762   3.9277   13.057   5.8314   1.3777   5.3140   30.809   7.3504   17.599   7.2229 13.20931 10.30525 
1 1 1   10   -6   10 o   29.758   9.0041   11.905   7.5954   15.743   11.410   8.8512   10.178   34.532   11.128   28.452   10.447 6.079952 15.26297 
1 1 1   10   -6   13 o   61.071   3.6357   49.071   5.7722   52.310   8.3426   46.096   7.9949   62.835   5.1287   58.937   5.2493 3.897610 7.338857 
1 1 1   10   -6   14 o  191.745   3.6307  482.132   18.181  475.205   25.534  489.254   25.893  189.954   5.1472  192.743   5.1441 -2.788513 7.277050 
1 1 1   10   -6   15 o  127.813   4.7610  214.977   15.892  214.977   15.892   0.0000   0.0000  127.813   4.7610  ?   ?  0.000000 4.761037 
1 1 1   10   -6   16 o   68.699   3.5579   62.088   6.3613   62.636   9.2527   61.597   8.7600   68.717   5.1943   68.190   4.9530 0.5270157 7.177258 
1 1 1   10   -6   17 o   73.298   3.5175   70.531   6.7331   74.395   9.9042   67.211   9.1810   74.893   5.0942   71.195   4.9691 3.697327 7.116376 
1 1 1   10   -6   18 o  127.531   3.3750  213.564   11.241  233.507   16.759  197.255   15.155  132.967   4.8262  122.232   4.7476 10.73436 6.769952 
1 1 1   10   -6   19 o   38.167   4.8119   19.570   4.6897   17.474   6.7152   21.566   6.5522   35.380   7.5007   39.659   6.5553 -4.279625 9.961574 
1 1 1   10   -6   20 o   25.808   6.0242   9.2753   3.9862   3.5689   5.2649   16.941   6.1022   19.302   7.4213   34.834   6.9515 -15.53234 10.16848 
1 1 1   10   -6   21 f   66.273   3.6150   58.228   6.2330   46.595   8.3473   72.888   9.3709   58.660   5.5136   73.728   4.8947 -15.06850 7.372837 
1 1 1   10   -6   22 o   37.330   4.5659   18.882   4.3584   19.345   6.1149   18.403   6.2138   37.124   6.5464   36.079   6.8454 1.045845 9.471847 
1 1 1   10   -6   23 o   51.773   3.9167   35.924   5.2565   37.623   7.2855   34.080   7.5915   52.398   5.4016   49.582   5.9838 2.815418 8.061215 
1 1 1   10   -6   24 o  101.042   3.4183  135.945   9.0200  128.163   12.302  144.993   13.264   97.159   4.8485  103.285   4.9176 -6.126099 6.905851 
1 1 1   10   -6   25 o   21.217   6.4179   6.4839   3.8593   5.2404   5.3193   7.8660   5.6079   20.347   7.5379   23.328   7.8160 -2.981445 10.85862 
1 1 1   10   -6   26 o   67.842   3.7795   62.291   6.6696   52.699   8.9972   73.991   9.9372   61.023   5.7122   72.787   5.2632 -11.76464 7.767285 
1 1 1   10   -6   27 o   40.768   4.6784   23.272   4.8908   27.075   7.2453   20.088   6.6290   42.580   6.7400   36.204   7.2639 6.376041 9.909183 
1 1 1   10   -6   28 o   24.299   6.6364   9.0607   4.3301   10.043   6.1785   8.1126   6.0705   24.991   8.1977   22.945   8.1134 2.046455 11.53383 
1 1 1   10   -5    0 o  241.674   3.8545  764.087   24.327  780.219   35.012  749.030   33.826  243.975   5.4952  239.061   5.4181 4.913284 7.717046 
1 1 1   10   -5    1 o  177.279   3.3961  410.979   15.723  382.635   21.122  446.200   23.545  170.938   4.7316  184.574   4.8847 -13.63583 6.800623 
1 1 1   10   -5    2 o  130.591   3.1697  222.979   10.810  216.859   15.179  229.277   15.398  128.699   4.5163  132.338   4.4555 -3.638306 6.344183 
1 1 1   10   -5    3 o  123.489   3.1531  199.394   10.168  202.983   14.491  195.913   14.272  124.510   4.4565  122.322   4.4678 2.188240 6.310481 
1 1 1   10   -5    4 o   94.769   3.1493  117.445   7.7942  125.384   11.311  110.266   10.755   97.851   4.4263   91.759   4.4883 6.092148 6.303752 
1 1 1   10   -5    5 o  131.308   3.1938  225.500   10.952  228.364   15.676  222.769   15.308  132.029   4.5463  130.407   4.4948 1.622589 6.393157 
1 1 1   10   -5    6 o  189.559   3.4987  470.196   17.320  476.955   24.854  463.815   24.150  190.707   4.9903  188.074   4.9169 2.633377 7.005670 
1 1 1   10   -5    7 o  171.348   3.3881  384.226   15.161  396.423   22.015  373.223   20.909  173.845   4.8492  168.697   4.7460 5.147583 6.785253 
1 1 1   10   -5    8 o  184.687   3.4802  446.537   16.785  457.915   24.296  436.147   23.217  186.773   4.9811  182.299   4.8767 4.473465 6.970949 
1 1 1   10   -5    9 o  119.297   3.1777  186.271   9.9001  192.518   14.328  180.563   13.695  121.134   4.5291  117.320   4.4700 3.814163 6.363503 
1 1 1   10   -5   10 o   77.065   3.2684   77.755   6.5779   81.022   9.5398   74.794   9.0822   78.421   4.6794   75.343   4.6384 3.078758 6.588797 
1 1 1   10   -5   13 o  103.459   3.1929  140.192   8.6267  131.088   11.944  150.120   12.473   99.883   4.5790  106.904   4.4677 -7.021263 6.397451 
1 1 1   10   -5   14 o   38.383   4.3967   19.602   4.3277   19.949   6.0394   19.236   6.2044   38.378   6.2403   37.604   6.5562 0.7733688 9.051253 
1 1 1   10   -5   15 o   64.944   3.5693   55.471   6.0304   54.004   8.4228   57.015   8.6378   63.838   5.0947   65.606   5.0812 -1.768303 7.195454 
1 1 1   10   -5   16 o   86.603   4.7340   99.021   10.666   0.0000   0.0000   99.021   10.666  ?   ?    86.603   4.7340 0.000000 4.733987 
1 1 1   10   -5   17 o   83.812   3.3937   92.161   7.4280   88.936   10.626   95.243   10.388   81.959   4.9881   84.889   4.7042 -2.929359 6.856454 
1 1 1   10   -5   18 o   62.425   3.6754   51.379   5.9653   42.889   8.1580   61.134   8.7452   56.638   5.5882   67.859   4.9693 -11.22090 7.478119 
1 1 1   10   -5   19 o  117.455   3.3736  181.278   10.348  174.674   14.453  188.225   14.823  114.921   4.8158  119.314   4.7572 -4.392693 6.769228 
1 1 1   10   -5   20 o   42.469   4.3173   24.095   4.7217   22.003   6.5179   26.405   6.8495   40.006   6.4586   44.005   6.1264 -3.999428 8.902068 
1 1 1   10   -5   21 o   14.642   5.8499   1.5409   3.3795  -1.2361   4.4769   5.2198   5.1529   13.984   6.1923   20.827   7.4632 -6.842772 9.697668 
1 1 1   10   -5   22 o   62.595   3.6563   52.080   5.9510   55.626   8.5119   48.689   8.3231   64.166   5.1223   59.903   5.3777 4.262249 7.426780 
1 1 1   10   -5   23 o   32.501   4.9779   14.536   4.0905   13.413   5.3537   16.111   6.3403   30.567   6.8735   33.341   7.4673 -2.773409 10.14917 
1 1 1   10   -5   24 o   41.024   4.5373   22.965   4.7797   19.675   6.4808   26.889   7.0776   36.881   6.9844   43.561   6.4134 -6.680660 9.482268 
1 1 1   10   -5   25 o   84.791   3.5092   96.152   7.7706   81.049   10.361  115.571   11.748   76.616   5.2091   91.806   4.9179 -15.19009 7.163867 
1 1 1   10   -5   26 o   58.427   3.8956   46.310   5.9101   57.112   8.8373   37.570   7.9493   63.892   5.3455   51.261   6.0550 12.63055 8.076940 
1 1 1   10   -5   27 o   40.426   4.8105   22.950   4.9789   32.281   7.4834   15.538   6.6692   46.978   6.2551   31.210   8.1089 15.76832 10.24114 
1 1 1   10   -5   28 o   44.784   4.7498   28.228   5.4702   27.874   7.6081   28.607   7.8708   42.750   7.0612   43.166   7.2383 -0.4156036 10.11204 
1 1 1   10   -4    0 o   84.033   3.1114   92.304   6.8282   82.598   9.2525  103.912   10.118   79.321   4.4849   89.116   4.3478 -9.794868 6.246418 
1 1 1   10   -4    1 o  192.165   3.4508  482.816   17.318  494.771   24.972  471.740   24.037  194.398   4.9188  189.827   4.8488 4.571396 6.906877 
1 1 1   10   -4    2 o  115.001   3.1590  172.887   9.4873  173.988   13.548  171.827   13.289  115.299   4.4995  114.585   4.4410 0.7148056 6.322074 
1 1 1   10   -4    3 o  288.875   4.2966  1092.07   32.413  1093.59   46.038  1090.58   45.643  288.748   6.1053  288.360   6.0610 0.3882446 8.602933 
1 1 1   10   -4    4 o  168.919   3.3261  373.117   14.673  372.865   20.902  373.363   20.602  168.737   4.7432  168.857   4.6719 -0.1200714 6.657690 
1 1 1   10   -4    5 o   85.682   3.2185   96.002   7.2018  103.719   10.537   89.237   9.8661   88.878   4.5549   82.417   4.6023 6.461166 6.475150 
1 1 1   10   -4    6 f  285.538   4.2900  1067.69   31.990  1023.15   43.537  1119.96   47.162  279.141   5.9722  291.991   6.1849 -12.84982 8.597701 
1 1 1   10   -4    7 o  138.711   3.2067  251.694   11.616  243.804   16.210  260.022   16.654  136.394   4.5510  140.860   4.5273 -4.466156 6.419284 
1 1 1   10   -4    8 f  184.108   3.4661  443.652   16.665  469.165   24.552  421.854   22.694  189.091   4.9718  179.326   4.8459 9.765579 6.942781 
1 1 1   10   -4    9 o  140.232   3.2164  257.363   11.779  250.947   16.553  263.945   16.765  138.311   4.5828  141.856   4.5254 -3.544769 6.440555 
1 1 1   10   -4   10 o  130.734   3.2101  223.721   10.960  234.359   15.995  214.308   15.047  133.636   4.5833  127.801   4.5083 5.834282 6.428906 
1 1 1   10   -4   13 o  142.023   4.7625  265.109   17.664  265.109   17.664   0.0000   0.0000  142.023   4.7625  ?   ?  0.000000 4.762496 
1 1 1   10   -4   14 o   73.887   3.3231   71.527   6.4121   85.754   9.6686   60.357   8.5671   80.647   4.6098   67.568   4.8881 13.07937 6.718938 
1 1 1   10   -4   15 o   80.085   3.3360   84.049   6.9771   78.549   9.7353   89.857   10.004   77.116   4.8589   82.536   4.6605 -5.419952 6.732682 
1 1 1   10   -4   16 o   76.122   4.8366   76.587   9.5650   76.587   9.5650   0.0000   0.0000   76.122   4.8366  ?   ?  0.000000 4.836586 
1 1 1   10   -4   17 o  124.135   3.3363  202.110   10.816  196.112   15.151  208.342   15.445  121.999   4.7553  125.758   4.7027 -3.759102 6.687917 
1 1 1   10   -4   18 o  155.527   3.4442  317.540   13.989  326.378   20.293  309.536   19.311  157.233   4.9420  153.161   4.8279 4.072540 6.908844 
1 1 1   10   -4   19 o  105.545   3.3337  146.327   9.1886  162.843   13.721  132.900   12.372  111.007   4.7332  100.285   4.7242 10.72164 6.687371 
1 1 1   10   -4   20 o   68.051   3.5136   61.133   6.2230   60.454   8.9079   61.780   8.6972   67.267   5.1090   68.058   4.9267 -0.7910309 7.097497 
1 1 1   10   -4   21 o   83.073   3.3860   91.027   7.3458   92.036   10.335   89.996   10.443   82.988   4.7890   82.016   4.8981 0.9713516 6.850244 
1 1 1   10   -4   22 o   64.643   3.5699   55.472   6.0032   52.423   8.3828   58.681   8.6012   62.266   5.2028   65.971   5.0303 -3.705315 7.236963 
1 1 1   10   -4   23 o   47.548   4.0007   30.332   4.9216   30.935   6.9088   29.710   7.0129   47.392   5.6963   46.331   5.9322 1.060459 8.224319 
1 1 1   10   -4   24 o   33.847   5.1217   15.894   4.3857   24.265   6.2342   7.6930   6.1709   41.610   5.9025   23.626   8.1924 17.98466 10.09731 
1 1 1   10   -4   25 o   68.158   3.6456   62.385   6.4655   55.170   8.8105   70.804   9.5177   63.048   5.4032   71.684   5.1177 -8.636257 7.442169 
1 1 1   10   -4   26 o   34.234   5.0901   16.484   4.4122   12.032   5.9598   21.884   6.5635   27.967   7.8429   38.586   6.7598 -10.61898 10.35402 
1 1 1   10   -4   27 o   91.472   3.5914  113.104   8.5793  115.963   12.235  110.339   12.034   90.854   5.1780   88.560   5.2263 2.294136 7.357022 
1 1 1   10   -4   28 o   17.804   6.6461   4.0855   4.1506   3.1697   5.8389   5.0210   5.9014   18.307   7.5490   19.930   7.8026 -1.622499 10.85669 
1 1 1   10   -3    0 o  102.263   3.0432  136.674   8.1273  138.926   11.614  134.512   11.377  103.056   4.3152  101.407   4.2962 1.649719 6.089158 
1 1 1   10   -3    1 o   14.660   6.0348   0.8267   3.7236   5.3046   5.4715  -3.0362   5.0819   21.673   7.6985   14.069   6.3832 7.603175 10.00063 
1 1 1   10   -3    2 o  110.292   3.0783  158.990   8.8666  160.796   12.660  157.251   12.422  110.862   4.3728  109.635   4.3385 1.227196 6.159854 
1 1 1   10   -3    3 o  144.433   3.1768  272.693   11.983  286.444   17.540  260.660   16.408  147.946   4.5398  141.136   4.4517 6.809662 6.358273 
1 1 1   10   -3    4 o  228.472   3.7463  682.733   22.352  700.172   32.341  666.783   30.929  231.172   5.3570  225.608   5.2495 5.564026 7.500279 
1 1 1   10   -3    5 f  120.371   3.1024  189.433   9.7524  195.745   14.090  183.628   13.513  122.282   4.4120  118.440   4.3687 3.842247 6.208969 
1 1 1   10   -3    6 o  148.625   3.2238  288.873   12.513  289.152   17.779  288.599   17.614  148.582   4.5818  148.444   4.5435 0.1383667 6.452629 
1 1 1   10   -3    7 o   62.923   3.4337   51.953   5.6211   44.900   7.7606   59.737   8.1526   58.288   5.1513   67.358   4.6633 -9.070053 6.948507 
1 1 1   10   -3    8 o   82.064   3.2179   88.106   6.8964   81.537   9.5283   95.335   9.9943   78.726   4.6552   85.166   4.5096 -6.440720 6.481348 
1 1 1   10   -3    9 o  112.241   3.1685  164.847   9.2875  170.930   13.430  159.271   12.858  114.170   4.5042  110.212   4.4673 3.958755 6.343893 
1 1 1   10   -3   10 o  204.151   3.6242  545.865   19.322  523.464   26.540  571.127   28.185  199.624   5.0910  208.493   5.1765 -8.869156 7.260468 
1 1 1   10   -3   11 o  209.343   5.4803  576.478   29.961  618.076   45.455  544.523   39.841  215.843   8.0641  202.801   7.5225 13.04202 11.02803 
1 1 1   10   -3   13 o   43.716   4.2489   25.315   4.7895   36.993   7.0883   15.504   6.4970   52.773   5.2114   33.536   7.5947 19.23634 9.210711 
1 1 1   10   -3   14 o  134.731   3.2645  237.788   11.486  250.900   16.780  226.226   15.757  138.169   4.6503  131.208   4.5984 6.960251 6.539919 
1 1 1   10   -3   15 o  179.125   3.5297  420.631   16.512  463.144   24.964  387.567   22.016  187.557   5.0966  171.623   4.9120 15.93390 7.078372 
1 1 1   10   -3   16 o   78.262   3.3873   80.294   6.9232   77.383   9.7886   83.208   9.7931   76.508   4.9253   79.380   4.7458 -2.872620 6.839671 
1 1 1   10   -3   17 o   69.977   4.2947   64.642   7.8105   84.023   17.565   59.866   8.7199   78.616   8.7016   67.199   5.0047 11.41717 10.03813 
1 1 1   10   -3   18 o   48.516   4.0434   31.168   5.0764   27.411   6.9855   35.372   7.3897   45.059   6.0926   51.400   5.5956 -6.340691 8.272229 
1 1 1   10   -3   19 o   99.166   3.3233  129.159   8.6065  136.740   12.575  122.478   11.805  101.731   4.7332   96.289   4.6944 5.441986 6.666385 
1 1 1   10   -3   20 o  116.287   3.3243  177.878   10.095  184.079   14.551  172.124   14.018  117.856   4.7278  113.971   4.7097 3.884941 6.673318 
1 1 1   10   -3   21 o   41.370   4.2919   22.939   4.5694   19.145   6.2557   27.278   6.6903   37.057   6.7112   44.689   5.8750 -7.631287 8.919432 
1 1 1   10   -3   22 f   31.904   5.0054   13.945   4.0332   20.328   5.9162   8.4026   5.5127   38.279   6.1246   24.577   7.7138 13.70197 9.849491 
1 1 1   10   -3   23 o   39.560   4.3811   21.175   4.4502   24.300   6.1112   17.648   6.4931   41.923   5.7321   35.007   7.3370 6.915997 9.310662 
1 1 1   10   -3   24 o   76.569   3.5284   78.092   7.0554   78.540   9.9601   77.640   9.9958   75.860   5.0565   75.389   5.1072 0.4704514 7.186946 
1 1 1   10   -3   25 o   19.276   6.3100   5.1400   3.6614   5.2129   4.9605   5.0529   5.4268   20.124   7.3076   20.280   7.5938 -0.1565838 10.53884 
1 1 1   10   -3   26 o   17.465   6.1798   3.9754   3.5223   4.0710   4.7659   3.8603   5.2289   18.586   7.0810   18.770   7.3457 -0.1845169 10.20293 
1 1 1   10   -3   27 o   25.454   6.4451   9.7503   4.2887   5.7208   5.8939   14.284   6.2520   20.755   7.8824   30.073   7.8696 -9.317417 11.13831 
1 1 1   10   -3   28 o   37.774   10.886   26.439   11.326   0.0000   0.0000   26.439   11.326  ?   ?    37.774   10.886 0.000000 10.88605 
1 1 1   10   -2    0 o  154.134   3.1719  310.488   12.768  321.283   18.575  300.819   17.579  156.719   4.5384  151.652   4.4387 5.067368 6.348194 
1 1 1   10   -2    2 o  105.410   3.0285  145.212   8.3369  152.114   12.138  139.047   11.471  107.839   4.3100  103.105   4.2601 4.733719 6.060048 
1 1 1   10   -2    3 o  172.529   3.3101  389.105   14.914  385.802   21.088  392.410   21.096  171.698   4.7030  173.166   4.6649 -1.467316 6.624156 
1 1 1   10   -2    4 o  108.645   3.0664  154.290   8.7003  144.586   12.007  165.015   12.624  105.117   4.3740  112.301   4.3044 -7.184509 6.136782 
1 1 1   10   -2    5 o  103.969   3.0665  141.309   8.3260  142.366   11.895  140.294   11.658  104.295   4.3674  103.536   4.3115 0.7587662 6.137025 
1 1 1   10   -2    6 o  173.980   3.3967  395.876   15.433  409.400   22.372  383.596   21.317  176.781   4.8458  171.128   4.7700 5.653168 6.799653 
1 1 1   10   -2    7 o   71.377   3.2480   66.635   6.0545   62.881   8.4276   70.639   8.7037   69.117   4.6969   73.290   4.5702 -4.173210 6.553398 
1 1 1   10   -2    8 o   30.416   5.2667   12.485   4.0320   11.234   5.6998   13.738   5.7044   28.668   7.5198   31.679   7.0740 -3.011120 10.32418 
1 1 1   10   -2    9 o  125.454   3.1779  205.935   10.412  189.364   14.086  225.895   15.458  120.178   4.4880  131.256   4.5097 -11.07849 6.362361 
1 1 1   10   -2   10 o   94.506   3.1339  116.882   7.7346  114.919   10.796  118.951   11.086   93.606   4.4165   95.230   4.4578 -1.624336 6.275125 
1 1 1   10   -2   13 o   46.074   3.8187   28.021   4.5533   31.156   6.7248   25.367   6.1873   48.353   5.4187   43.542   5.5689 4.811611 7.770119 
1 1 1   10   -2   14 o  111.645   3.1848  163.251   9.2857  170.934   13.533  156.416   12.765  114.064   4.5431  109.122   4.4792 4.942169 6.379857 
1 1 1   10   -2   15 o  149.471   3.3599  292.768   13.115  295.967   18.753  289.704   18.349  150.010   4.7868  148.427   4.7339 1.583954 6.732234 
1 1 1   10   -2   16 o   49.664   3.9926   32.589   5.1346   33.808   7.2938   31.391   7.2294   50.303   5.6499   48.412   5.8358 1.891514 8.122664 
1 1 1   10   -2   17 o   81.254   3.8229   86.704   8.1120   93.962   13.405   82.511   10.189   83.992   6.1543   78.959   4.9667 5.032936 7.908467 
1 1 1   10   -2   18 o   72.659   3.4490   69.299   6.5444   76.857   9.6305   62.814   8.9206   76.170   4.8668   68.802   4.9989 7.368279 6.976728 
1 1 1   10   -2   19 o  217.752   3.8570  624.025   21.933  692.138   33.806  574.513   28.823  228.292   5.6703  208.211   5.3008 20.08087 7.762130 
1 1 1   10   -2   20 o   11.587   5.2049  -1.4937   3.2825  -5.6140   4.5355   3.0386   4.7568   11.550   5.4948   18.225   7.0411 -6.674754 8.931425 
1 1 1   10   -2   21 o   79.410   3.3795   83.169   7.0085   90.845   10.054   75.914   9.7746   82.490   4.6865   75.268   5.0012 7.222015 6.853868 
1 1 1   10   -2   22 o  114.872   3.3548  174.382   10.064  184.030   14.530  165.484   13.953  117.310   4.7428  111.208   4.8044 6.102165 6.751038 
1 1 1   10   -2   23 o   40.452   4.2769   22.100   4.4497   20.699   6.2479   23.542   6.3387   38.342   6.4701   41.103   6.0894 -2.760967 8.884980 
1 1 1   10   -2   24 o   54.579   3.8611   40.024   5.4679   36.804   7.5836   43.510   7.8911   51.462   5.7406   56.159   5.4490 -4.696892 7.914934 
1 1 1   10   -2   25 o   14.134   5.7646   1.3415   3.3586   1.9891   4.3767   0.4141   5.2379   16.204   6.5916   15.999   6.8972 0.2051420 9.540481 
1 1 1   10   -2   26 o   14.450   5.9638   1.3124   3.6481  -0.3145   5.0570   3.0777   5.2677   15.104   6.6393   18.069   7.2735 -2.965199 9.848068 
1 1 1   10   -2   27 o   48.369   4.3915   32.388   5.4867   38.737   7.8754   26.401   7.6483   51.778   5.9311   41.647   7.2980 10.13079 9.404249 
1 1 1   10   -1    0 o  136.845   3.0761  244.716   10.993  246.262   15.618  243.197   15.476  137.223   4.3583  136.367   4.3456 0.8559418 6.154599 
1 1 1   10   -1    1 o   36.671   4.2513   17.822   3.9958   15.563   5.5424   20.266   5.7661   33.900   6.4969   38.910   5.8560 -5.009892 8.746621 
1 1 1   10   -1    2 o  257.120   3.9514  864.460   26.533  878.279   38.139  851.500   36.936  258.979   5.6391  255.012   5.5462 3.966812 7.909465 
1 1 1   10   -1    3 o  164.064   3.2578  351.834   13.958  353.383   19.825  350.310   19.657  164.339   4.6192  163.624   4.6002 0.7145233 6.519111 
1 1 1   10   -1    4 o  222.895   3.6930  649.680   21.497  643.972   30.179  655.560   30.629  221.754   5.2112  223.736   5.2421 -1.982437 7.391565 
1 1 1   10   -1    5 o   73.043   4.5656   70.111   8.6653   70.111   8.6653   0.0000   0.0000   73.043   4.5656  ?   ?  0.000000 4.565608 
1 1 1   10   -1    6 o  209.318   3.6071  573.118   19.718  590.080   28.525  557.596   27.287  212.199   5.1474  206.287   5.0652 5.911758 7.221611 
1 1 1   10   -1    7 o  129.540   3.1578  219.452   10.683  245.446   16.049  198.775   14.315  136.889   4.4895  123.193   4.4494 13.69688 6.320766 
1 1 1   10   -1    8 o  151.922   3.2436  301.940   12.869  297.311   18.075  306.699   18.326  150.611   4.5956  152.971   4.5873 -2.360489 6.493269 
1 1 1   10   -1    9 o  202.067   3.5796  534.544   18.890  536.042   26.805  533.066   26.625  202.084   5.0790  201.527   5.0590 0.5574646 7.168686 
1 1 1   10   -1   10 o  135.440   3.1867  240.077   11.272  232.975   15.800  247.437   16.084  133.264   4.5399  137.346   4.4843 -4.081757 6.381215 
1 1 1   10   -1   13 o   53.282   3.6914   37.388   5.1048   34.047   7.1788   40.806   7.2605   50.554   5.5276   55.477   5.0673 -4.922672 7.498781 
1 1 1   10   -1   14 o  127.625   3.2208  213.341   10.735  225.522   15.704  202.658   14.707  131.010   4.5900  124.201   4.5343 6.809067 6.451983 
1 1 1   10   -1   15 o   53.732   3.6621   38.032   5.1081   48.712   7.5331   28.941   6.9500   60.673   4.7933   46.473   5.8565 14.20001 7.568012 
1 1 1   10   -1   16 f   97.961   3.2689  125.767   8.3627  122.341   11.833  129.186   11.820   96.428   4.6989   99.110   4.5668 -2.681801 6.552505 
1 1 1   10   -1   17 o   74.821   4.8723   74.091   9.4684   74.091   9.4684   0.0000   0.0000   74.821   4.8723  ?   ?  0.000000 4.872287 
1 1 1   10   -1   18 o  107.524   3.3094  151.706   9.2929  156.784   13.332  146.907   12.960  109.041   4.6817  105.547   4.7020 3.494804 6.635278 
1 1 1   10   -1   19 o  113.588   3.3531  169.497   9.9466  162.132   13.910  177.203   14.229  110.740   4.8099  115.803   4.7049 -5.063454 6.728340 
1 1 1   10   -1   20 o   76.038   3.4265   76.108   6.8041   77.478   9.7150   74.790   9.5325   76.248   4.9049   74.910   4.8997 1.337997 6.932878 
1 1 1   10   -1   21 o   18.697   6.1442   4.5609   3.4702   7.4783   4.6530   0.9044   5.2093   23.275   7.0486   16.770   7.0393 6.505274 9.961614 
1 1 1   10   -1   22 o  129.138   3.4021  220.515   11.474  215.848   16.027  225.422   16.433  126.957   4.8338  129.731   4.8505 -2.773796 6.847837 
1 1 1   10   -1   23 o   73.507   3.5016   71.709   6.7219   70.956   9.2951   72.534   9.7325   72.392   4.9462   73.098   5.1308 -0.7061615 7.126719 
1 1 1   10   -1   24 o   87.288   3.4551  101.466   7.8761  102.324   10.938  100.542   11.350   86.723   4.8491   85.788   5.0889 0.9346466 7.029271 
1 1 1   10   -1   25 o   25.946   5.6645   9.6696   3.7305   6.3991   4.8439   14.437   5.8484   21.389   7.2636   31.079   7.3254 -9.690653 10.31609 
1 1 1   10   -1   26 o   21.964   6.4094   7.0961   3.9044   5.7308   5.3484   8.6539   5.7130   20.689   7.5765   24.008   7.8832 -3.318798 10.93379 
1 1 1   10   -1   28 o   28.670   6.3668   12.430   4.6428   22.144   6.9913   4.7654   6.2099   37.759   7.3544   19.869   7.9327 17.88985 10.81731 
1 1 1   10    0    0 o  243.691   3.8115  776.347   24.256  762.730   33.754  790.887   34.881  241.406   5.3541  245.812   5.4336 -4.406891 7.628248 
1 1 1   10    0    1 o  206.673   5.0177  558.921   27.082  558.921   27.082   0.0000   0.0000  206.673   5.0177  ?   ?  0.000000 5.017750 
1 1 1   10    0    2 o   98.062   3.0220  125.667   7.7390  131.443   11.235  120.451   10.676  100.249   4.2914   95.967   4.2597 4.282120 6.046584 
1 1 1   10    0    3 o  212.754   3.5845  591.783   19.916  586.507   27.999  597.186   28.335  211.673   5.0650  213.589   5.0798 -1.916870 7.173522 
1 1 1   10    0    4 o  166.117   3.2751  360.737   14.208  369.490   20.515  352.669   19.696  168.020   4.6754  164.157   4.5943 3.862488 6.554943 
1 1 1   10    0    5 o   34.391   4.6968   15.771   4.1081   14.191   5.7988   17.362   5.8208   32.248   7.0797   35.834   6.4576 -3.586487 9.582400 
1 1 1   10    0    6 o  230.832   3.7652  697.110   22.698  715.998   32.873  679.901   31.378  233.700   5.3862  227.752   5.2756 5.948730 7.539390 
1 1 1   10    0    7 o   66.375   3.3434   57.774   5.7769   58.447   8.2068   57.112   8.1333   66.619   4.7483   65.848   4.7617 0.7706070 6.724585 
1 1 1   10    0    8 o  115.653   3.0654  174.952   9.2585  166.002   12.861  184.580   13.339  112.557   4.3754  118.695   4.3032 -6.138000 6.136883 
1 1 1   10    0    9 o  283.128   4.2619  1050.63   31.512  1060.23   45.000  1041.39   44.142  283.875   6.0700  281.364   6.0075 2.511322 8.540160 
1 1 1   10    0   10 o   31.458   5.0416   13.317   4.0020   16.226   5.6110   10.305   5.7096   34.542   6.4574   27.509   7.6630 7.033028 10.02097 
1 1 1   10    0   12 o  125.309   3.1913  205.586   10.444  195.343   14.483  216.683   15.074  121.978   4.5464  128.476   4.4927 -6.498016 6.391729 
1 1 1   10    0   13 o   36.055   4.5660   17.342   4.2029   15.619   6.0190   18.980   5.8714   33.738   7.0581   37.439   6.2237 -3.700779 9.410187 
1 1 1   10    0   14 o  177.474   3.4792  412.768   16.125  448.448   24.204  384.292   21.623  184.626   5.0200  170.954   4.8433 13.67172 6.975507 
1 1 1   10    0   15 o   71.158   3.3289   66.350   6.1861   65.541   8.7712   67.151   8.7260   70.430   4.7974   71.308   4.7124 -0.8781509 6.724679 
1 1 1   10    0   16 o   54.014   3.6644   38.449   5.1384   37.687   7.2897   39.202   7.2440   53.202   5.3179   54.299   5.1710 -1.096668 7.417537 
1 1 1   10    0   17 o   26.343   5.6128   9.5190   3.7433   11.738   5.5849   7.7089   5.0438   29.107   7.3467   23.993   7.3537 5.113882 10.39474 
1 1 1   10    0   18 o  194.283   5.2044  499.066   26.406   0.0000   0.0000  499.066   26.406  ?   ?   194.283   5.2044 0.000000 5.204383 
1 1 1   10    0   19 o   94.695   3.3192  117.812   8.2084  113.366   11.441  122.528   11.783   92.475   4.7535   96.278   4.6865 -3.802574 6.675249 
1 1 1   10    0   20 o   70.605   3.4797   65.668   6.4161   62.429   9.0103   68.999   9.1384   68.325   5.0861   71.909   4.8954 -3.583496 7.059263 
1 1 1   10    0   21 f   88.507   3.3856  103.380   7.8254  122.575   11.797   88.295   10.457   95.900   4.7102   81.165   4.9574 14.73539 6.838260 
1 1 1   10    0   22 o   72.718   3.5047   70.003   6.6556   70.095   9.2848   69.905   9.5455   72.119   4.9600   71.951   5.1134 0.1680908 7.123740 
1 1 1   10    0   23 o   85.449   3.3787   96.862   7.5396   93.388   10.429  100.666   10.912   83.101   4.8265   86.265   4.8637 -3.163940 6.852054 
1 1 1   10    0   24 o  101.892   3.4489  138.352   9.1772  138.106   12.864  138.607   13.097  100.782   4.8875  100.897   4.9703 -0.1142807 6.970806 
1 1 1   10    0   25 o   30.295   5.3392   12.995   4.0699   10.519   5.3338   16.445   6.2966   26.466   7.4187   33.101   7.4622 -6.634985 10.52243 
1 1 1   10    0   27 o   22.284   6.7084   7.5215   4.2240   12.394   6.6221   4.1792   5.4846   27.591   8.4207   18.949   7.4897 8.641693 11.26959 
1 1 1   10    1    0 o  116.798   4.2455  178.396   12.950  178.396   12.950   0.0000   0.0000  116.798   4.2455  ?   ?  0.000000 4.245502 
1 1 1   10    1    1 o  113.101   4.2467  167.289   12.543   0.0000   0.0000  167.289   12.543  ?   ?   113.101   4.2467 0.000000 4.246737 
1 1 1   10    1    3 f  153.583   3.1709  308.313   12.718  306.011   17.953  310.632   18.019  152.931   4.4953  154.083   4.4780 -1.151489 6.345096 
1 1 1   10    1    4 o  153.532   3.2042  308.149   12.847  292.800   17.656  325.422   18.729  149.575   4.5200  157.685   4.5482 -8.110031 6.412253 
1 1 1   10    1    5 o  232.882   3.7684  709.432   22.919  713.808   32.691  705.203   32.140  233.385   5.3636  231.983   5.3052 1.402008 7.544081 
1 1 1   10    1    6 o  285.038   4.2576  1063.63   31.693  1022.99   43.168  1111.15   46.680  279.203   5.9203  290.929   6.1439 -11.72571 8.532180 
1 1 1   10    1    7 o  114.498   3.0831  171.449   9.2188  161.170   12.725  182.804   13.374  110.924   4.3928  118.139   4.3348 -7.215302 6.171484 
1 1 1   10    1    8 o  208.605   3.5952  569.596   19.586  583.884   28.330  556.513   27.108  210.938   5.1427  205.955   5.0400 4.983276 7.200634 
1 1 1   10    1    9 o  121.895   3.1110  194.413   9.9034  202.307   14.394  187.318   13.647  124.214   4.4373  119.531   4.3718 4.682877 6.229159 
1 1 1   10    1   12 o   20.353   6.2246   5.4772   3.6161   5.5852   5.0624   5.3647   5.1670   21.525   7.4227   21.361   7.4914 0.1632919 10.54601 
1 1 1   10    1   13 o  180.453   3.4708  426.671   16.356  449.460   24.175  407.432   22.213  184.865   5.0074  176.053   4.8312 8.811737 6.958089 
1 1 1   10    1   14 o   78.788   3.2613   81.316   6.7103   76.204   9.3882   86.655   9.5949   75.988   4.7548   81.085   4.5495 -5.096710 6.580713 
1 1 1   10    1   15 o   88.238   3.2426  102.013   7.4720   93.885   10.214  111.372   10.960   84.373   4.6534   92.044   4.5594 -7.671570 6.514791 
1 1 1   10    1   16 o   63.582   3.5388   53.191   5.8527   47.402   8.0516   59.677   8.5225   59.736   5.2135   67.138   4.8945 -7.402027 7.150976 
1 1 1   10    1   17 o  208.498   3.7520  570.981   20.430  555.243   28.280  588.159   29.546  205.015   5.2820  210.967   5.3627 -5.951828 7.527152 
1 1 1   10    1   18 o  112.098   4.6985  165.851   13.755  165.851   13.755   0.0000   0.0000  112.098   4.6985  ?   ?  0.000000 4.698546 
1 1 1   10    1   19 o   80.253   3.4196   84.685   7.1670   80.365   9.9201   89.403   10.366   77.746   4.9111   82.031   4.8604 -4.285576 6.909632 
1 1 1   10    1   20 o   20.978   6.4406   5.9612   3.8672   5.9600   5.3999   5.9626   5.5408   21.903   7.6597   22.008   7.7546 -0.1045723 10.89979 
1 1 1   10    1   21 o   51.368   3.8858   35.155   5.1741   38.398   7.4266   32.097   7.2127   53.214   5.4197   48.470   5.8142 4.744438 7.948440 
1 1 1   10    1   22 o   47.121   4.0268   29.755   4.9077   30.051   6.9565   29.462   6.9247   46.720   5.8283   46.239   5.8665 0.4810524 8.269502 
1 1 1   10    1   23 o   51.491   3.9676   35.629   5.2941   41.708   7.6227   29.964   7.3582   55.117   5.3637   46.227   6.2559 8.890079 8.240478 
1 1 1   10    1   24 o   22.053   6.1116   6.9985   3.6416   8.8012   4.9623   4.8948   5.3606   24.503   7.2473   20.139   7.5460 4.364887 10.46260 
1 1 1   10    1   26 o   22.135   7.4567   7.2372   5.1045   6.2156   6.3294   9.1378   8.6331   21.542   8.1714   24.905   9.5203 -3.362888 12.54624 
1 1 1   10    1   27 o   14.135   6.0670   0.5872   4.0193   5.1395   6.0569  -2.9946   5.3727   20.163   7.9017   13.696   6.3413 6.467155 10.13160 
1 1 1   10    2    0 o  283.598   4.1643  1051.79   30.841  1043.11   43.343  1060.69   43.895  282.213   5.8810  284.577   5.9064 -2.363586 8.334926 
1 1 1   10    2    1 o  138.477   3.0585  250.606   11.061  250.868   15.626  250.342   15.659  138.490   4.3204  138.344   4.3342 0.1457977 6.119711 
1 1 1   10    2    2 o  127.653   3.0115  212.967   10.039  200.009   13.740  227.809   14.705  123.653   4.2548  131.967   4.2668 -8.313431 6.025660 
1 1 1   10    2    3 o  223.988   3.6726  656.062   21.483  629.347   29.401  686.661   31.466  219.229   5.1353  228.978   5.2621 -9.748749 7.352623 
1 1 1   10    2    4 o   75.457   3.1412   74.434   6.1899   77.323   8.7815   71.582   8.7263   76.738   4.4003   73.810   4.5493 2.928543 6.329188 
1 1 1   10    2    5 f  181.489   3.3675  430.752   15.961  440.293   23.031  421.936   22.139  183.343   4.8102  179.490   4.7230 3.852890 6.741258 
1 1 1   10    2    6 o  121.679   3.0644  193.604   9.7377  210.939   14.465  179.239   13.168  126.916   4.3643  116.996   4.3099 9.920326 6.133673 
1 1 1   10    2    7 o  183.705   3.4039  441.555   16.330  462.111   24.079  424.047   22.221  187.727   4.9115  179.856   4.7310 7.870193 6.819472 
1 1 1   10    2    8 o  178.846   3.3776  418.606   15.775  430.234   22.876  408.061   21.783  181.098   4.8370  176.388   4.7289 4.710342 6.764554 
1 1 1   10    2    9 o   66.239   4.0611   57.714   6.9912   58.140   8.6341   56.904   11.914   66.357   5.0195   65.279   7.1031 1.077370 8.697666 
1 1 1   10    2   11 o   71.023   3.2330   66.042   5.9965   73.658   8.8945   59.696   8.1192   74.768   4.5772   67.271   4.6501 7.497398 6.524927 
1 1 1   10    2   12 o  147.170   3.2442  283.635   12.469  274.060   17.463  293.593   17.809  144.449   4.6292  149.521   4.5609 -5.071945 6.498624 
1 1 1   10    2   13 o  135.906   3.2253  241.914   11.447  248.858   16.508  235.483   15.888  137.629   4.5930  133.888   4.5438 3.740662 6.460783 
1 1 1   10    2   14 o   57.655   3.5719   43.741   5.3517   47.122   7.8271   40.774   7.3337   59.624   5.0750   55.424   5.1248 4.200405 7.212430 
1 1 1   10    2   15 o   65.129   3.4823   55.769   5.9014   54.920   8.3431   56.620   8.3486   64.395   5.0003   65.404   4.9240 -1.008667 7.017775 
1 1 1   10    2   16 o  201.719   3.6578  534.044   19.269  533.046   27.185  535.051   27.317  201.016   5.1786  201.387   5.1940 -0.3716431 7.334521 
1 1 1   10    2   17 o   30.962   5.1273   12.985   4.0008   12.360   5.4279   13.729   5.9201   29.861   7.0698   31.450   7.3415 -1.589079 10.19209 
1 1 1   10    2   18 o   26.718   5.8938   9.8483   4.0021   5.6813   5.4822   14.602   5.8558   21.827   7.7112   32.418   7.1122 -10.59070 10.49027 
1 1 1   10    2   19 o   25.750   5.9852   9.2023   3.9484   12.758   5.7731   6.0772   5.4122   30.148   7.3899   22.126   7.6723 8.021734 10.65245 
1 1 1   10    2   20 o   72.081   3.4855   68.550   6.5612   63.053   9.0627   74.606   9.5114   68.553   5.0987   74.671   4.9048 -6.117783 7.074846 
1 1 1   10    2   21 o   75.047   3.4560   74.464   6.7734   66.251   9.1300   84.518   10.102   70.144   5.0172   79.319   4.9006 -9.175125 7.013440 
1 1 1   10    2   23 o   65.420   3.6828   57.262   6.2662   54.100   8.7637   60.570   8.9633   62.722   5.4030   66.509   5.2020 -3.786922 7.500180 
1 1 1   10    2   24 o   54.641   8.9018   45.540   12.265   0.0000   0.0000   45.540   12.265  ?   ?    54.641   8.9018 0.000000 8.901763 
1 1 1   10    2   26 f   40.663   4.9959   23.328   5.1936   31.312   8.1186   17.797   6.7571   45.661   7.0341   33.677   7.8312 11.98462 10.52647 
1 1 1   10    2   27 o   21.009   6.8045   6.6220   4.2626   8.3869   6.1891   5.0295   5.8791   23.276   8.1964   19.919   7.7907 3.357309 11.30828 
1 1 1   10    3    0 o  315.351   4.4827  1301.05   36.917  1317.06   52.855  1285.79   51.585  316.973   6.3852  313.201   6.3068 3.771545 8.974741 
1 1 1   10    3    1 o  233.922   3.7151  715.505   22.695  694.100   31.257  739.372   33.006  230.243   5.1984  237.617   5.3189 -7.374847 7.437355 
1 1 1   10    3    2 o  119.455   3.0049  186.508   9.3740  181.727   13.168  191.420   13.348  117.854   4.2784  120.960   4.2254 -3.105301 6.013177 
1 1 1   10    3    3 o   30.251   4.9209   12.291   3.7540   13.191   5.4248   11.464   5.2001   31.094   6.8642   28.972   6.9599 2.122377 9.775348 
1 1 1   10    3    4 o  142.532   3.1461  265.616   11.711  277.927   17.179  254.928   16.006  145.697   4.5149  139.549   4.3921 6.148468 6.298780 
1 1 1   10    3    5 o   85.638   3.0809   95.898   6.8904   91.236   9.6377  100.772   9.8550   83.350   4.4437   87.730   4.3015 -4.379242 6.184567 
1 1 1   10    3    6 o  121.030   3.0718  191.573   9.7090  198.293   14.031  185.399   13.449  123.035   4.3668  118.971   4.3287 4.064041 6.148652 
1 1 1   10    3    7 o  335.997   4.7606  1480.46   41.772  1540.47   61.606  1429.39   56.832  341.935   6.8990  329.499   6.6046 12.43552 9.550707 
1 1 1   10    3    8 o   91.473   3.0819  109.477   7.3622  110.997   10.448  107.977   10.375   92.014   4.3481   90.751   4.3778 1.263191 6.170173 
1 1 1   10    3   10 f  182.801   3.4227  437.587   16.339  449.672   23.704  426.647   22.553  185.029   4.9056  180.254   4.7911 4.774994 6.857076 
1 1 1   10    3   11 o   21.917   5.9331   6.5412   3.4791   3.1184   4.6018   11.108   5.3153   18.298   6.9611   28.425   7.1632 -10.12724 9.988404 
1 1 1   10    3   12 o   50.261   3.6458   33.283   4.7529   29.500   6.5050   37.615   6.9614   47.037   5.3930   53.242   5.0678 -6.205078 7.400452 
1 1 1   10    3   13 o   51.451   3.7118   34.888   4.9539   37.480   7.0891   32.414   6.9255   53.117   5.1763   49.308   5.4704 3.808578 7.531264 
1 1 1   10    3   14 o   38.018   4.5809   19.268   4.4565   21.148   6.3618   17.457   6.2448   39.505   6.3841   35.701   6.9480 3.804192 9.435665 
1 1 1   10    3   15 o  179.477   3.5136  422.457   16.468  445.983   24.194  402.147   22.480  183.985   5.0354  174.743   4.9260 9.242508 7.044246 
1 1 1   10    3   16 o  114.390   3.2307  171.592   9.6510  163.613   13.182  180.811   14.169  111.470   4.5281  117.160   4.6310 -5.689598 6.476840 
1 1 1   10    3   17 o  116.173   3.2898  177.116   9.9807  184.795   14.075  169.349   14.155  118.392   4.5522  113.280   4.7849 5.112587 6.604403 
1 1 1   10    3   18 o   71.503   5.0708   68.049   9.4074   0.0000   0.0000   68.049   9.4074  ?   ?    71.503   5.0708 0.000000 5.070791 
1 1 1   10    3   19 o   58.791   5.4824   46.491   8.3203   0.0000   0.0000   46.491   8.3203  ?   ?    58.791   5.4824 0.000000 5.482396 
1 1 1   10    3   20 o   59.708   3.6815   47.311   5.7126   52.054   8.2258   42.893   7.9393   62.192   5.1098   56.291   5.4697 5.900368 7.485217 
1 1 1   10    3   21 o  129.509   3.3997  221.858   11.498  222.495   16.181  221.208   16.342  128.870   4.8080  128.453   4.8715 0.4166412 6.844566 
1 1 1   10    3   22 o   17.602   6.1431   3.8984   3.4724   1.0166   4.4667   8.3000   5.5203   15.628   6.5364   24.238   7.7324 -8.610796 10.12492 
1 1 1   10    3   23 o   85.424   3.5727   97.374   7.9702   97.757   11.097   96.966   11.454   84.562   5.0482   84.071   5.2432 0.4909363 7.278397 
1 1 1   10    3   25 o   52.607   4.1311   37.833   5.6299   44.065   8.4939   32.950   7.5188   55.521   5.9508   47.794   6.1679 7.727100 8.570598 
1 1 1   10    3   26 o   33.905   5.5296   16.643   4.7273   18.385   6.6349   14.848   6.7370   34.264   7.6127   30.252   8.2842 4.011499 11.25086 
1 1 1   10    3   27 o   58.493   6.1149   50.261   9.2028   0.0000   0.0000   50.261   9.2028  ?   ?    58.493   6.1149 0.000000 6.114851 
1 1 1   10    4    0 o  153.377   4.3900  307.820   17.584   0.0000   0.0000  307.820   17.584  ?   ?   153.377   4.3900 0.000000 4.389956 
1 1 1   10    4    1 o  202.743   3.4483  537.464   18.258  526.803   25.488  548.700   26.166  200.587   4.8656  204.709   4.8944 -4.122879 6.901406 
1 1 1   10    4    2 o  287.082   4.2333  1078.54   31.738  1083.28   45.214  1073.93   44.561  287.387   6.0244  286.158   5.9629 1.228821 8.476415 
1 1 1   10    4    3 o  196.679   3.4377  505.907   17.657  510.923   25.269  501.120   24.683  197.490   4.8995  195.595   4.8322 1.895157 6.881511 
1 1 1   10    4    4 o  113.633   3.0215  168.833   8.9664  160.727   12.490  177.452   12.879  110.793   4.3169  116.421   4.2361 -5.627945 6.048164 
1 1 1   10    4    5 o  149.589   3.1783  292.678   12.416  292.301   17.649  293.048   17.471  149.364   4.5245  149.560   4.4730 -0.1964874 6.362331 
1 1 1   10    4    6 f  107.936   3.0421  152.387   8.5750  145.040   11.956  160.171   12.306  105.207   4.3514  110.567   4.2617 -5.359711 6.090757 
1 1 1   10    4    7 o   87.717   3.0777  100.666   7.0502   95.790   9.7981  105.901   10.152   85.365   4.4101   89.883   4.3251 -4.517181 6.177009 
1 1 1   10    4    9 o   34.483   4.5695   15.874   4.0137   10.494   5.6006   21.554   5.7551   27.710   7.5388   40.089   5.6541 -12.37882 9.423445 
1 1 1   10    4   10 o   53.962   3.5100   38.304   4.9194   41.412   7.1183   35.462   6.8065   55.928   4.9239   51.691   5.1090 4.236584 7.095495 
1 1 1   10    4   11 o  203.154   3.6057  540.846   19.130  555.543   27.688  527.424   26.460  205.509   5.1590  200.269   5.0593 5.240463 7.225774 
1 1 1   10    4   12 o  131.787   3.2203  227.474   11.083  249.744   16.577  209.474   14.904  137.869   4.6042  126.280   4.5192 11.58948 6.451543 
1 1 1   10    4   13 o   46.892   3.8787   29.041   4.7072   28.465   6.5287   29.665   6.7930   46.151   5.5269   47.106   5.6337 -0.9545746 7.892099 
1 1 1   10    4   14 o  100.553   3.2105  132.482   8.4306  133.617   11.895  131.336   11.950  100.812   4.5182   99.939   4.5787 0.8732910 6.432653 
1 1 1   10    4   15 o   49.446   3.8730   32.301   4.9612   44.757   7.3695   21.977   6.7092   58.078   4.9047   40.187   6.6237 17.89168 8.241889 
1 1 1   10    4   16 o  100.749   3.2379  133.140   8.5191  131.170   11.875  135.230   12.228   99.779   4.5573  101.299   4.6224 -1.519279 6.491164 
1 1 1   10    4   17 o   90.772   3.3032  108.189   7.8304  118.255   11.365   99.093   10.804   94.654   4.5977   86.476   4.8029 8.178162 6.648835 
1 1 1   10    4   18 o   78.382   3.4293   80.821   7.0196   75.108   9.6291   87.300   10.255   75.110   4.9365   81.021   4.8693 -5.910851 6.933889 
1 1 1   10    4   19 o   37.020   6.4797   19.005   6.0364   19.005   6.0364   0.0000   0.0000   37.020   6.4797  ?   ?  0.000000 6.479733 
1 1 1   10    4   20 o   96.992   3.3666  124.268   8.5274  131.263   12.192  117.568   11.932   99.140   4.7090   93.624   4.8970 5.516373 6.793730 
1 1 1   10    4   21 o   97.212   3.3986  125.165   8.6282  122.851   11.862  127.765   12.573   95.668   4.7480   97.327   4.9630 -1.658287 6.868414 
1 1 1   10    4   22 o   77.824   3.7329   80.800   7.5868   73.702   10.362   89.003   11.139   73.278   5.4536   80.652   5.3185 -7.374001 7.617639 
1 1 1   10    4   24 o   67.728   3.7643   61.923   6.6318   59.118   9.1302   65.057   9.6488   65.045   5.4244   68.220   5.4617 -3.175125 7.697650 
1 1 1   10    4   25 o   66.434   3.9435   60.198   6.8111   67.650   10.268   54.344   9.1016   68.817   5.7667   61.690   5.7144 7.126900 8.118475 
1 1 1   10    4   26 o   43.999   5.0014   27.457   5.6447   35.473   8.2766   20.486   7.7183   48.655   6.6908   35.401   8.4634 13.25407 10.78870 
1 1 1   10    5    0 o  306.363   4.3778  1228.53   35.026  1238.61   50.028  1218.84   49.055  307.235   6.2351  304.791   6.1630 2.444611 8.766912 
1 1 1   10    5    1 o  425.645   5.6515  2375.74   62.821  2374.38   88.880  2377.09   88.805  424.616   8.0152  424.864   8.0037 -0.2475281 11.32710 
1 1 1   10    5    2 o  163.253   3.1939  348.513   13.617  354.413   19.545  342.948   18.981  164.507   4.5495  161.830   4.4912 2.676773 6.392895 
1 1 1   10    5    3 o   69.441   3.1410   63.061   5.6960   74.670   8.5026   53.608   7.6721   75.388   4.3370   63.802   4.6362 11.58615 6.348590 
1 1 1   10    5    4 o  103.446   3.0233  139.949   8.1676  139.424   11.578  140.469   11.523  103.170   4.2973  103.559   4.2608 -0.3887863 6.051593 
1 1 1   10    5    5 o  161.827   3.2335  342.626   13.665  355.907   19.874  330.715   18.821  164.764   4.6188  158.837   4.5372 5.926971 6.474514 
1 1 1   10    5    6 o  148.853   3.1658  289.922   12.307  296.234   17.742  284.070   17.085  150.302   4.5200  147.194   4.4446 3.107941 6.339125 
1 1 1   10    5    8 o   82.722   3.1164   89.560   6.7325   82.600   9.2580   97.373   9.8081   79.218   4.4936   86.048   4.3791 -6.829590 6.274446 
1 1 1   10    5    9 o   83.990   3.1594   92.348   6.9299   86.735   9.5269   98.654   10.099   81.166   4.5123   86.585   4.4815 -5.418175 6.359654 
1 1 1   10    5   11 o  119.226   3.1622  186.152   9.8458  187.413   13.900  184.882   13.948  119.459   4.4555  118.643   4.5018 0.8164368 6.333858 
1 1 1   10    5   12 o  151.972   3.3072  302.584   13.125  295.365   18.233  310.349   18.910  149.903   4.6576  153.646   4.7127 -3.743195 6.625890 
1 1 1   10    5   13 o  117.737   3.1968  181.610   9.8293  181.292   13.834  181.935   13.969  117.440   4.5106  117.642   4.5467 -0.2019348 6.404505 
1 1 1   10    5   14 o   77.712   3.2611   79.163   6.6182   89.512   9.6097   69.826   9.1281   82.375   4.4839   72.660   4.8381 9.714745 6.596454 
1 1 1   10    5   15 o   70.514   3.4389   65.247   6.3327   71.861   9.0009   58.764   8.9113   73.699   4.7011   66.520   5.1704 7.179665 6.988067 
1 1 1   10    5   16 o   64.745   3.4972   55.214   5.8912   52.163   8.0860   58.666   8.6007   62.642   4.9840   66.453   4.9925 -3.810677 7.054426 
1 1 1   10    5   17 o   80.621   3.3880   85.430   7.1332   94.406   10.311   77.191   9.8787   84.371   4.6983   76.188   4.9926 8.182938 6.855693 
1 1 1   10    5   18 o   67.281   3.5387   59.816   6.1957   59.787   8.7606   59.844   8.7636   66.857   5.0549   66.889   5.0542 -0.3192139E-01 7.148193 
1 1 1   10    5   19 o   88.203   3.3396  102.652   7.6927  101.928   10.874  103.377   10.885   87.292   4.7881   87.925   4.7580 -0.6331177 6.750140 
1 1 1   10    5   20 o   57.999   3.7336   44.792   5.6250   58.555   8.4076   33.639   7.5684   65.900   4.9208   49.450   5.9822 16.44940 7.746052 
1 1 1   10    5   21 o   50.005   9.8612   37.886   12.420   0.0000   0.0000   37.886   12.420  ?   ?    50.005   9.8612 0.000000 9.861164 
1 1 1   10    5   23 o   27.253   5.9157   10.736   4.0895   12.108   5.7485   9.3307   5.8190   28.292   7.6130   24.999   7.9350 3.293074 10.99642 
1 1 1   10    5   24 o   40.431   5.0000   22.904   5.1668   19.237   7.1012   27.029   7.5318   35.288   7.9021   42.678   7.0005 -7.389675 10.55701 
1 1 1   10    5   25 o   63.671   4.1353   55.745   6.8388   60.976   10.377   51.729   9.0930   64.615   6.2265   59.805   5.8989 4.809715 8.577054 
1 1 1   10    5   26 o   22.684   7.0246   7.9536   4.5890   16.158   6.9155   1.4985   6.1341   31.322   8.3154   17.274   7.4554 14.04717 11.16817 
1 1 1   10    6    0 o  278.876   4.1283  1018.08   30.066  1013.98   42.515  1022.19   42.526  277.958   5.8569  279.087   5.8347 -1.129211 8.267200 
1 1 1   10    6    1 f   51.817   3.3928   35.272   4.5658   33.248   6.4239   37.339   6.4907   50.120   4.9735   53.175   4.7232 -3.054489 6.858904 
1 1 1   10    6    2 o  153.427   4.4189  308.382   17.705   0.0000   0.0000  308.382   17.705  ?   ?   153.427   4.4189 0.000000 4.418854 
1 1 1   10    6    3 o  161.877   3.2150  342.804   13.591  337.438   19.134  348.270   19.309  160.452   4.5663  163.011   4.5358 -2.559006 6.436175 
1 1 1   10    6    4 o   49.757   3.3290   32.542   4.3008   23.847   5.6991   44.043   6.5547   42.297   5.2740   57.805   4.3744 -15.50805 6.852042 
1 1 1   10    6    5 o   91.733   3.0075  110.092   7.2048  112.492   10.323  107.813   10.060   92.638   4.2670   90.692   4.2477 1.945763 6.020810 
1 1 1   10    6    7 o  104.585   3.0812  143.150   8.4154  144.380   12.016  141.967   11.790  104.911   4.3856  104.035   4.3395 0.8756180 6.169684 
1 1 1   10    6    8 o   78.646   3.1298   80.966   6.4282   79.475   8.9609   82.547   9.2266   77.696   4.4347   79.181   4.4804 -1.485382 6.303986 
1 1 1   10    6    9 o   95.339   3.1332  119.008   7.8011  119.201   10.986  118.812   11.079   95.290   4.4148   95.129   4.4596 0.1610336 6.275192 
1 1 1   10    6   10 o  140.725   3.2082  259.361   11.790  261.904   16.674  256.818   16.674  141.207   4.5215  139.820   4.5664 1.386108 6.426217 
1 1 1   10    6   11 o  220.682   3.7585  638.645   21.661  660.542   31.429  618.833   29.895  223.934   5.3742  216.781   5.2807 7.152618 7.534412 
1 1 1   10    6   12 o   33.099   4.8278   14.709   4.0502   20.778   5.9700   9.5325   5.5131   39.224   6.0204   26.458   7.5862 12.76636 9.684813 
1 1 1   10    6   13 f  106.500   3.1675  148.632   8.8098  148.447   12.249  148.830   12.680  106.257   4.4141  106.368   4.5648 -0.1116943 6.349973 
1 1 1   10    6   14 o   91.741   4.6594  111.141   11.127   0.0000   0.0000  111.141   11.127  ?   ?    91.741   4.6594 0.000000 4.659438 
1 1 1   10    6   15 o   74.816   3.3377   73.459   6.5215   82.796   9.3524   64.623   9.0983   79.132   4.5447   69.776   5.0266 9.356003 6.776492 
1 1 1   10    6   16 o   82.573   3.3752   89.579   7.2784   88.403   10.130   90.833   10.465   81.647   4.7716   82.741   4.8644 -1.093185 6.813992 
1 1 1   10    6   17 o   16.003   6.1074   2.4293   3.5494   3.8529   4.8215   0.7453   5.2441   19.152   7.1605   16.787   7.0555 2.365028 10.05248 
1 1 1   10    6   18 o   74.740   3.5090   73.729   6.8491   74.475   9.6142   72.960   9.7596   74.565   4.9656   73.750   5.0986 0.8154297 7.117088 
1 1 1   10    6   19 o   57.447   3.7602   43.918   5.6101   46.921   8.0281   41.052   7.8430   58.863   5.2785   54.929   5.5433 3.934425 7.654487 
1 1 1   10    6   21 o   39.598   5.2284   21.683   5.2746   17.214   6.3328   31.807   9.5308   34.339   7.2873   46.467   8.1512 -12.12820 10.93370 
1 1 1   10    6   22 o   87.492   3.4971  102.297   7.9906  115.998   11.802   90.699   10.858   92.022   4.9288   81.169   5.1489 10.85324 7.127723 
1 1 1   10    6   23 f   42.186   4.4789   24.509   4.8590   29.191   7.0395   20.248   6.7152   45.122   6.1328   36.821   7.2415 8.301517 9.489519 
1 1 1   10    6   24 o   40.339   4.9161   22.896   5.0718   18.706   7.0771   27.320   7.2719   34.437   8.0189   42.873   6.7154 -8.435329 10.45944 
1 1 1   10    6   25 o   22.360   6.7623   7.6447   4.2849   10.653   6.0386   4.5936   6.0811   25.695   8.0747   19.637   7.8466 6.057478 11.25924 
1 1 1   10    7    0 o  178.606   3.2841  417.339   15.318  429.617   22.115  406.016   21.237  181.037   4.6777  176.002   4.6204 5.034470 6.574917 
1 1 1   10    7    1 o   83.504   2.9853   91.201   6.5102   96.497   9.3766   86.272   9.0459   85.826   4.1834   81.033   4.2899 4.793617 5.992003 
1 1 1   10    7    2 o  172.843   3.2635  390.911   14.731  407.597   21.507  376.165   20.218  176.300   4.6712  169.382   4.5708 6.918716 6.535416 
1 1 1   10    7    3 o  119.414   3.0081  186.552   9.3808  189.240   13.382  183.954   13.154  120.157   4.2645  118.468   4.2517 1.688835 6.021920 
1 1 1   10    7    4 o   43.596   3.7849   25.083   4.2664   21.061   5.8849   29.539   6.1943   39.590   5.8696   47.154   5.1121 -7.563381 7.783688 
1 1 1   10    7    6 o  123.143   4.3692  198.933   14.051   0.0000   0.0000  198.933   14.051  ?   ?   123.143   4.3692 0.000000 4.369246 
1 1 1   10    7    7 o  121.127   3.1235  192.066   9.8804  192.925   14.083  191.232   13.865  121.239   4.4481  120.713   4.3982 0.5261841 6.255328 
1 1 1   10    7    8 o  199.284   3.5601  520.392   18.528  522.694   26.301  518.124   26.105  199.371   5.0515  198.502   5.0358 0.8691711 7.132759 
1 1 1   10    7    9 f   78.898   3.1984   81.525   6.5902   87.717   9.3857   75.503   9.2555   81.611   4.4202   75.653   4.7080 5.957909 6.457832 
1 1 1   10    7   10 o   63.798   3.3867   53.481   5.6223   56.226   7.8992   50.663   8.0042   65.240   4.6672   61.857   4.9976 3.383278 6.837992 
1 1 1   10    7   11 o   34.085   4.7149   15.563   4.0845   20.563   5.7784   10.569   5.7744   39.052   5.8456   27.767   7.6963 11.28557 9.664561 
1 1 1   10    7   12 o  122.312   3.2173  196.055   10.277  190.818   14.202  201.811   14.889  120.455   4.5148  123.859   4.6031 -3.403748 6.447600 
1 1 1   10    7   13 o   32.893   4.8381   14.555   4.0319   11.953   5.3416   18.001   6.1466   29.392   7.0498   36.250   6.7409 -6.858116 9.753944 
1 1 1   10    7   14 o   89.139   3.3173  104.260   7.7224   92.750   10.280  119.171   11.700   83.738   4.7199   95.066   4.7127 -11.32767 6.669843 
1 1 1   10    7   15 o  148.386   3.3850  289.225   13.117  300.311   18.796  278.698   18.315  150.761   4.7739  145.215   4.8295 5.546524 6.790724 
1 1 1   10    7   16 o   70.604   3.4985   65.595   6.4506   67.277   8.9943   63.815   9.2563   71.087   4.8743   69.144   5.1634 1.943130 7.100705 
1 1 1   10    7   17 o   81.010   3.4034   86.508   7.2002   92.504   10.218   80.594   10.148   83.284   4.7172   77.606   5.0342 5.677620 6.898947 
1 1 1   10    7   18 o   67.841   3.5697   61.030   6.3021   59.255   8.6590   63.029   9.1896   66.346   5.0352   68.376   5.1849 -2.030174 7.227482 
1 1 1   10    7   20 o   95.059   4.7120  121.883   11.697  121.883   11.697   0.0000   0.0000   95.059   4.7120  ?   ?  0.000000 4.711960 
1 1 1   10    7   21 o   20.928   6.2321   6.2448   3.6600   5.7097   4.8698   6.9396   5.5485   20.694   7.2719   22.421   7.7687 -1.727760 10.64108 
1 1 1   10    7   22 o   24.153   6.3022   8.5604   4.0172   9.0789   5.8148   8.0870   5.5564   24.651   7.9436   23.488   7.7774 1.162985 11.11703 
1 1 1   10    7   23 o   39.442   4.7964   21.740   4.8387   22.204   6.9461   21.303   6.7443   38.398   7.1912   37.641   7.1218 0.7572746 10.12093 
1 1 1   10    7   24 o   19.760   6.8422   5.6276   4.3037   0.7803   6.1246   10.356   6.0489   16.865   7.3625   25.429   8.0922 -8.564404 10.94033 
1 1 1   10    7   25 o   49.245   4.6181   34.087   5.8698   42.842   8.7082   26.796   7.9463   53.664   6.3359   41.189   7.6695 12.47486 9.948097 
1 1 1   10    8    0 o  111.466   2.9599  162.535   8.6162  169.072   12.506  156.628   11.887  113.579   4.2164  109.325   4.1636 4.254776 5.925691 
1 1 1   10    8    1 o  141.538   3.0949  262.124   11.440  275.267   16.652  250.377   15.743  144.889   4.4009  138.189   4.3623 6.700531 6.196534 
1 1 1   10    8    2 o   98.007   2.9647  125.672   7.5882  130.035   10.872  121.526   10.596   99.597   4.1799   96.280   4.2142 3.316734 5.935578 
1 1 1   10    8    3 o  121.709   3.0416  193.842   9.6677  195.477   13.655  192.199   13.690  122.092   4.2825  121.059   4.3302 1.033638 6.090216 
1 1 1   10    8    5 o   55.035   3.3409   39.807   4.7790   42.626   6.7827   37.028   6.7346   56.798   4.6126   52.863   4.9354 3.935192 6.755323 
1 1 1   10    8    6 o  133.472   3.1207  233.233   10.878  226.239   15.013  240.962   15.783  131.289   4.3788  135.480   4.4608 -4.191223 6.250772 
1 1 1   10    8    7 o  107.552   3.0826  151.448   8.6583  165.606   12.553  138.600   11.958  112.328   4.2791  102.739   4.4569 9.588753 6.178608 
1 1 1   10    8    8 o  216.400   3.6869  613.934   20.836  641.669   30.462  589.552   28.562  220.769   5.2836  211.652   5.1673 9.117645 7.390398 
1 1 1   10    8    9 f   63.208   3.3907   52.503   5.5766   51.805   7.7132   53.267   8.0720   62.592   4.7542   63.449   4.9097 -0.8562698 6.834306 
1 1 1   10    8   10 o   14.627   5.9862   0.9984   3.6373  -3.3244   4.8892   6.3561   5.4430   13.493   6.1749   22.665   7.6997 -9.172220 9.869892 
1 1 1   10    8   11 o  115.487   3.1849  174.778   9.6055  183.429   13.720  166.460   13.453  118.110   4.4480  112.491   4.5793 5.619003 6.383945 
1 1 1   10    8   12 o  118.262   3.2101  183.370   9.9142  189.326   14.121  177.578   13.923  119.929   4.5085  116.132   4.5908 3.797699 6.434451 
1 1 1   10    8   13 o  100.792   3.2679  133.281   8.6019  141.842   12.315  125.124   12.021  103.751   4.5450   97.409   4.7253 6.341522 6.556342 
1 1 1   10    8   14 o  112.823   3.2928  167.139   9.7018  169.605   13.429  164.446   14.032  113.370   4.5357  111.558   4.8164 1.812202 6.615917 
1 1 1   10    8   15 o   98.427   3.2678  127.332   8.3997  119.473   11.230  137.311   12.655   95.057   4.5238  101.839   4.7584 -6.782349 6.565584 
1 1 1   10    8   16 o   62.864   3.6457   52.310   5.9596   63.464   8.5042   41.546   8.3540   68.952   4.7517   55.380   5.8656 13.57246 7.548731 
1 1 1   10    8   17 o   22.997   6.1100   7.4084   3.7319   5.7451   4.9467   9.6056   5.6854   21.231   7.3365   26.110   7.7655 -4.878670 10.68301 
1 1 1   10    8   19 o   87.510   3.4589  101.675   7.9049   96.765   10.868  107.191   11.519   84.517   4.9453   88.945   4.9791 -4.428261 7.017670 
1 1 1   10    8   20 o   30.951   5.4089   13.462   4.2128   14.010   5.4510   12.647   6.6386   30.978   6.9133   28.967   8.3302 2.011738 10.82521 
1 1 1   10    8   21 o   31.988   5.5387   14.531   4.4593   10.790   5.9221   19.429   6.7767   26.682   7.9232   36.068   7.4414 -9.386269 10.86976 
1 1 1   10    8   22 o   63.494   3.9187   54.759   6.4661   56.656   9.3157   52.996   8.9822   63.259   5.7002   61.180   5.6869 2.078346 8.051933 
1 1 1   10    8   24 o   18.176   6.7054   4.4328   4.2003   3.8268   5.8285   5.0877   6.0585   18.749   7.6144   19.985   7.8805 -1.236004 10.95813 
1 1 1   10    9    0 o  163.020   3.1881  347.844   13.573  346.614   19.044  349.115   19.350  162.542   4.4863  163.118   4.5423 -0.5757446 6.384324 
1 1 1   10    9    1 o  287.242   4.2402  1082.00   31.807  1111.06   45.916  1055.20   44.103  290.426   6.0539  283.067   5.9660 7.358704 8.499586 
1 1 1   10    9    4 o   99.237   3.0215  128.907   7.8306  120.853   10.640  138.424   11.567   95.973   4.2450  102.705   4.3124 -6.732307 6.051224 
1 1 1   10    9    5 f   26.503   5.2708   9.5639   3.5196   11.385   4.6704   7.1704   5.3545   28.811   6.3759   23.576   7.6254 5.235268 9.939732 
1 1 1   10    9    6 f  187.549   4.9176  462.541   24.086   0.0000   0.0000  462.541   24.086  ?   ?   187.549   4.9176 0.000000 4.917570 
1 1 1   10    9    7 o   47.728   3.6985   30.045   4.5739   29.324   6.1737   30.922   6.8100   46.931   5.1202   48.136   5.5169 -1.204937 7.526824 
1 1 1   10    9    8 o   25.668   5.5541   9.0174   3.6150   9.7629   4.9535   8.1679   5.2876   26.658   7.0188   24.719   7.5201 1.938395 10.28666 
1 1 1   10    9    9 o   29.344   4.9294   11.637   3.6436   10.944   4.7873   12.591   5.6173   28.191   6.6163   30.199   7.2203 -2.008602 9.793252 
1 1 1   10    9   10 o   41.525   4.2946   22.903   4.5899   23.931   6.2318   21.684   6.7856   42.171   5.8130   39.899   6.7532 2.272266 8.910499 
1 1 1   10    9   11 o   64.056   3.5133   54.004   5.8547   54.244   8.1015   53.743   8.4705   63.963   4.8870   63.614   5.1427 0.3493652 7.094388 
1 1 1   10    9   12 o   88.445   3.2904  102.639   7.6001  106.785   10.619   98.285   10.882   89.907   4.5373   86.172   4.8555 3.735153 6.645522 
1 1 1   10    9   13 o  132.586   3.3048  230.839   11.443  235.331   15.948  226.072   16.428  133.526   4.5734  130.799   4.8093 2.727249 6.636683 
1 1 1   10    9   14 o   31.180   5.3048   13.253   4.1648   17.776   5.5747   7.5412   6.2654   36.012   6.1483   24.293   8.2609 11.71872 10.29780 
1 1 1   10    9   15 o   45.497   4.1049   27.595   4.8249   29.373   6.4909   25.399   7.2129   46.606   5.4350   42.925   6.6494 3.681522 8.588039 
1 1 1   10    9   16 o   63.684   3.6533   53.808   6.0505   54.795   8.3439   52.714   8.7867   63.816   5.0478   62.435   5.4434 1.380497 7.423668 
1 1 1   10    9   18 o   38.973   4.6250   20.669   4.6154   19.659   6.3062   21.835   6.7731   37.188   6.7417   39.181   6.8699 -1.992886 9.625283 
1 1 1   10    9   19 o   40.080   4.4708   21.919   4.5998   29.157   6.3920   14.144   6.6245   45.853   5.4444   30.685   8.1348 15.16741 9.788575 
1 1 1   10    9   20 o   14.613   5.9385   1.5332   3.5479   2.1311   4.6072   0.6619   5.5615   16.610   6.7604   16.582   7.1274 0.2771187E-01 9.823610 
1 1 1   10    9   21 o   53.370   5.9786   40.618   8.1896   0.0000   0.0000   40.618   8.1896  ?   ?    53.370   5.9786 0.000000 5.978615 
1 1 1   10    9   23 o   53.319   6.3184   42.167   8.6269   0.0000   0.0000   42.167   8.6269  ?   ?    53.319   6.3184 0.000000 6.318437 
1 1 1   10   10    0 o  139.454   3.0676  254.554   11.172  251.192   15.442  258.247   16.183  138.372   4.2733  140.279   4.4175 -1.907242 6.146152 
1 1 1   10   10    2 f   61.254   3.3448   49.289   5.3302   54.896   7.4506   43.411   7.6287   64.512   4.4496   57.222   5.1605 7.290901 6.813942 
1 1 1   10   10    3 o  101.839   3.0320  135.775   8.0637  137.276   11.151  134.131   11.674  102.281   4.1748  101.072   4.4228 1.208786 6.081977 
1 1 1   10   10    4 o   87.326   3.0867   99.853   7.0393  110.681   10.047   89.412   9.8656   91.831   4.1894   82.368   4.6048 9.463493 6.225370 
1 1 1   10   10    5 o   91.452   3.1039  109.525   7.4130  110.140   10.238  108.847   10.748   91.588   4.2803   91.020   4.5216 0.5682831 6.226219 
1 1 1   10   10    6 o   69.012   3.2249   62.392   5.8122   59.260   7.7560   66.404   8.7780   67.014   4.4572   70.904   4.7683 -3.890068 6.527126 
1 1 1   10   10    7 o   93.596   3.1232  114.751   7.6339  109.017   10.452  121.308   11.176   91.085   4.3940   96.075   4.4544 -4.989113 6.256880 
1 1 1   10   10    8 o  130.040   3.2047  221.592   10.883  219.223   15.046  224.192   15.762  129.130   4.4616  130.552   4.6230 -1.422424 6.424796 
1 1 1   10   10    9 o  173.210   3.4077  393.466   15.414  400.433   21.827  386.534   21.771  174.365   4.7933  171.289   4.8670 3.075607 6.831080 
1 1 1   10   10   10 o  108.950   3.1864  155.658   9.0662  156.960   12.646  154.280   13.005  109.187   4.4349  108.216   4.6016 0.9704361 6.390878 
1 1 1   10   10   11 o   51.809   3.9048   35.490   5.2444   35.169   6.9819   35.906   7.9443   51.308   5.2864   51.683   5.9974 -0.3753357 7.994654 
1 1 1   10   10   12 o   74.637   3.4164   73.191   6.6591   73.025   9.0972   73.383   9.7741   74.200   4.7193   74.295   5.0678 -0.9488678E-01 6.924908 
1 1 1   10   10   13 o   60.370   3.7592   48.192   5.8974   51.319   8.0871   44.640   8.6185   62.005   5.0379   57.590   5.8099 4.415398 7.689929 
1 1 1   10   10   14 o   95.367   3.3918  119.828   8.4475  131.365   11.959  108.340   11.934   99.479   4.6033   90.041   5.0961 9.437813 6.867383 
1 1 1   10   10   15 o   29.004   10.916   10.291   11.241   0.0000   0.0000   10.291   11.241  ?   ?    29.004   10.916 0.000000 10.91586 
1 1 1   10   10   17 o   47.256   4.0630   30.016   4.9654   26.872   6.7013   33.844   7.3939   43.963   5.9929   49.488   5.8332 -5.525074 8.363108 
1 1 1   10   10   18 o   37.591   4.6212   19.360   4.4411   25.178   6.2100   13.269   6.3538   42.438   5.7515   29.789   7.9987 12.64850 9.851847 
1 1 1   10   10   19 o   65.600   3.7239   57.896   6.3534   60.484   8.8067   55.086   9.1746   66.193   5.1348   62.797   5.6551 3.396484 7.638435 
1 1 1   10   10   20 o   27.311   6.0668   10.901   4.2146   12.996   5.8489   8.6386   6.0783   29.148   7.6040   24.096   8.1369 5.051598 11.13685 
1 1 1   10   10   22 o   27.175   7.0127   11.523   5.0102   18.110   7.4962   6.2048   6.7357   32.970   8.6120   21.324   8.3394 11.64610 11.98800 
1 1 1   10   10   23 o   29.787   6.4262   13.562   4.8521   11.987   7.0516   14.979   6.6867   26.567   8.7599   29.967   8.2728 -3.399364 12.04880 
1 1 1   10   11    1 o   86.773   3.0347   98.582   6.8768  113.436   9.8468   84.440   9.6082   92.982   4.0551   80.036   4.6165 12.94659 6.144581 
1 1 1   10   11    2 o  133.089   3.1192  231.962   10.841  233.578   15.032  230.210   15.650  133.374   4.3157  132.372   4.5273 1.001846 6.254683 
1 1 1   10   11    3 o  140.609   3.1719  258.959   11.647  269.060   16.587  249.134   16.359  143.113   4.4381  137.691   4.5494 5.422516 6.355599 
1 1 1   10   11    4 f   73.328   3.1585   70.432   6.0485   70.158   8.3467   70.734   8.7774   72.947   4.4020   73.213   4.6144 -0.2655182 6.377307 
1 1 1   10   11    5 o  102.699   3.1164  138.159   8.3581  144.691   11.680  131.303   11.966  104.954   4.2612   99.934   4.5850 5.020271 6.259418 
1 1 1   10   11    6 o   73.501   3.2117   70.793   6.1649   75.904   8.5771   65.330   8.8672   75.876   4.3467   70.286   4.8607 5.589760 6.520742 
1 1 1   10   11    7 o   79.489   3.2237   82.820   6.6921   96.273   9.5405   69.789   9.3894   85.580   4.2688   72.611   4.9816 12.96889 6.560422 
1 1 1   10   11    8 o  121.849   3.2191  194.675   10.244  199.784   14.361  189.384   14.615  123.202   4.4636  119.909   4.6673 3.293877 6.458073 
1 1 1   10   11    9 o  177.942   3.4942  415.678   16.237  443.979   23.754  390.857   22.246  183.401   4.9596  172.083   4.9502 11.31795 7.007252 
1 1 1   10   11   10 o  102.589   3.2300  138.122   8.6538  133.294   11.559  144.279   13.054  100.564   4.4012  104.538   4.7816 -3.973854 6.498763 
1 1 1   10   11   11 o   61.802   3.6611   50.416   5.8825   59.514   8.2486   41.000   8.3915   66.931   4.7499   55.205   5.9125 11.72608 7.584142 
1 1 1   10   11   12 o   39.359   4.5317   20.760   4.5729   17.811   6.0126   24.805   7.0431   35.884   6.6613   42.538   6.5503 -6.654087 9.342354 
1 1 1   10   11   13 o   81.438   3.3929   87.414   7.2158   80.559   9.6413   96.145   10.880   77.687   4.7753   84.834   4.9323 -7.147728 6.865215 
1 1 1   10   11   15 o   84.362   3.3847   94.172   7.4569   85.526   9.9001  105.510   11.336   79.746   4.7758   88.522   4.9232 -8.776276 6.859003 
1 1 1   10   11   16 o   66.675   3.6074   59.247   6.2579   58.437   8.4293   60.242   9.3407   65.633   4.9543   66.395   5.4346 -0.7622375 7.353938 
1 1 1   10   11   17 o   72.292   3.5089   69.649   6.6245   79.237   9.3254   59.881   9.4123   76.370   4.6985   65.861   5.5234 10.50989 7.251447 
1 1 1   10   11   18 o   16.655   6.3239   3.0606   3.7933  -2.0447   4.8111   11.449   6.1671   13.690   6.2109   27.476   8.0660 -13.78591 10.18014 
1 1 1   10   11   19 o   54.835   4.1485   41.008   5.8968   45.897   8.1879   35.740   8.4995   57.091   5.5624   49.493   6.7521 7.598061 8.748208 
1 1 1   10   11   20 o   50.579   4.4624   35.401   5.8339   37.172   8.5555   33.862   7.9757   50.159   6.6988   47.979   6.5353 2.179417 9.358600 
1 1 1   10   11   21 o   43.507   7.7413   29.767   8.4734   29.767   8.4734   0.0000   0.0000   43.507   7.7413  ?   ?  0.000000 7.741324 
1 1 1   10   11   22 o   47.854   6.9434   35.139   8.4240   0.0000   0.0000   35.139   8.4240  ?   ?    47.854   6.9434 0.000000 6.943444 
1 1 1   10   12    0 o  172.063   3.3075  387.907   14.862  380.555   20.492  396.065   21.587  170.151   4.6116  173.545   4.7631 -3.394272 6.629771 
1 1 1   10   12    1 o  165.272   3.2750  357.885   14.135  374.776   20.285  341.941   19.708  168.848   4.6003  161.263   4.6797 7.585037 6.562213 
1 1 1   10   12    2 o  132.762   3.1219  230.882   10.824  236.955   15.203  224.639   15.414  134.298   4.3346  130.728   4.5151 3.570557 6.258973 
1 1 1   10   12    3 o   86.756   3.1343   98.604   7.1013  105.532   9.9550   91.426   10.133   89.629   4.2530   83.242   4.6802 6.386398 6.323989 
1 1 1   10   12    4 o   93.433   3.1210  114.376   7.6154  119.489   10.666  109.059   10.877   95.356   4.2831   90.943   4.5945 4.413559 6.281269 
1 1 1   10   12    5 o   58.999   3.3955   45.795   5.2096   45.550   7.0576   46.088   7.7223   58.650   4.6458   58.920   5.0681 -0.2696533 6.875226 
1 1 1   10   12    6 o   51.037   3.7510   34.384   4.9645   35.068   6.8050   33.606   7.2587   51.304   5.1485   50.109   5.6452 1.194534 7.640384 
1 1 1   10   12    7 o  104.253   3.1950  142.552   8.6987  144.399   12.042  140.537   12.580  104.717   4.4032  103.254   4.6652 1.462738 6.415039 
1 1 1   10   12    8 o   64.525   3.5478   54.847   5.9554   65.462   8.4316   44.280   8.4128   70.309   4.6177   57.537   5.6727 12.77201 7.314590 
1 1 1   10   12    9 o   47.498   4.2609   29.971   5.2290   31.853   6.7956   27.239   8.1873   48.727   5.4328   44.524   7.2940 4.203110 9.094913 
1 1 1   10   12   10 o   63.073   3.6340   52.524   5.9604   50.533   8.0721   54.911   8.8385   61.540   5.0677   64.097   5.3284 -2.556980 7.353485 
1 1 1   10   12   11 o  116.118   3.2948  177.425   9.9914  178.331   13.673  176.387   14.636  116.025   4.5124  115.258   4.8626 0.7670898 6.633759 
1 1 1   10   12   12 o   33.710   4.8638   15.436   4.1579   14.082   5.2904   17.624   6.7246   31.696   6.6056   35.265   7.5307 -3.568878 10.01724 
1 1 1   10   12   14 o   36.088   4.8497   17.771   4.4550   17.489   5.8293   18.167   6.9076   35.196   6.5841   35.467   7.6802 -0.2712517 10.11617 
1 1 1   10   12   15 o   72.768   3.5416   70.369   6.7303   73.111   9.1166   67.085   9.9776   73.511   4.7747   70.006   5.5019 3.505745 7.284803 
1 1 1   10   12   16 o   16.020   6.0950   2.7155   3.5280   3.9882   4.7038   1.0787   5.3343   18.695   7.0556   16.732   7.0784 1.963253 9.994227 
1 1 1   10   12   17 o   22.647   6.3142   7.4640   3.8747   11.189   5.1169   2.4571   5.9324   27.415   7.0930   18.367   7.5946 9.047880 10.39179 
1 1 1   10   12   18 o   21.612   6.4156   6.8406   3.8833   5.3200   5.0965   8.9457   5.9963   20.128   7.3921   24.391   8.0796 -4.262875 10.95094 
1 1 1   10   12   19 o   10.371   4.9757  -4.9209   3.8901  -2.8859   5.2954  -7.3066   5.7336   13.730   6.3353   12.359   5.9580 1.370336 8.696736 
1 1 1   10   12   20 o   57.288   4.3804   45.649   6.5038   63.863   10.247   33.361   8.4164   66.116   5.9999   46.674   7.1313 19.44218 9.319615 
1 1 1   10   12   21 o   29.445   6.6565   13.407   4.9984   23.011   7.7031   6.4218   6.5692   37.559   8.0921   21.251   8.2565 16.30789 11.56079 
1 1 1   10   13    0 o   92.252   3.0703  111.485   7.3970  113.582   10.163  109.123   10.787   92.986   4.1851   91.095   4.5342 1.890778 6.170413 
1 1 1   10   13    1 o   53.855   3.3847   38.173   4.7361   38.914   6.3781   37.261   7.0711   54.207   4.5475   52.923   5.1827 1.283936 6.894931 
1 1 1   10   13    2 o  109.368   3.1187  156.743   8.9074  145.043   11.754  172.526   13.652  105.041   4.2848  114.510   4.5652 -9.468697 6.261009 
1 1 1   10   13    3 o   48.494   3.6472   31.037   4.5851   28.396   6.0273   34.663   7.0640   46.133   5.0875   50.964   5.3893 -4.831268 7.411278 
1 1 1   10   13    4 o   59.051   3.5974   45.942   5.5212   40.409   7.2194   53.738   8.5695   55.113   5.0729   63.593   5.2056 -8.480343 7.268635 
1 1 1   10   13    5 o   81.301   3.2598   86.716   6.9213   94.236   9.6927   78.893   9.8865   84.477   4.4088   77.163   4.9319 7.314400 6.615244 
1 1 1   10   13    6 o   36.436   4.4570   17.749   4.1526   17.759   5.4766   17.736   6.3692   36.114   6.0186   35.852   7.0540 0.2626839 9.272670 
1 1 1   10   13    7 o   14.222   5.7746   1.1228   3.3514   3.4366   4.2354  -2.7522   5.4810   18.109   6.7228   14.777   6.6736 3.332508 9.472716 
1 1 1   10   13    8 o  172.394   3.4973  390.805   15.745  370.474   20.870  417.663   23.987  167.344   4.7756  177.482   5.1753 -10.13760 7.042008 
1 1 1   10   13    9 o   76.112   3.4063   76.225   6.7706   73.832   9.0012   79.342   10.275   74.524   4.6481   77.118   5.1311 -2.594070 6.923360 
1 1 1   10   13   12 o   27.011   5.4995   10.174   3.7475   13.131   5.1455   6.8342   5.4689   30.433   6.6593   22.717   7.7180 7.715609 10.19383 
1 1 1   10   13   13 o   80.615   3.4770   86.163   7.3201   84.184   9.7684   88.698   11.055   79.036   4.7548   80.854   5.2641 -1.818245 7.093604 
1 1 1   10   13   14 o   45.291   4.1463   27.680   4.8497   30.182   6.7329   24.981   6.9913   46.699   5.6346   41.996   6.5918 4.703049 8.671861 
1 1 1   10   13   15 o   27.650   5.5496   10.854   3.8680   12.231   5.1004   8.9894   5.9342   28.893   6.8617   24.830   8.0272 4.062485 10.56028 
1 1 1   10   13   16 o   21.416   6.5020   6.6303   3.9557   10.193   5.2518   1.9594   6.0138   26.068   7.3805   18.033   7.5661 8.035254 10.56966 
1 1 1   10   13   17 o   22.074   6.3418   7.1733   3.8493   7.0678   5.2454   7.2963   5.6665   22.103   7.5584   22.487   7.8475 -0.3839207 10.89552 
1 1 1   10   13   18 o   17.391   6.6531   3.5797   4.2182   1.3349   5.8369   6.0338   6.1029   17.054   7.3152   21.151   8.0237 -4.097424 10.85784 
1 1 1   10   13   19 o   26.075   6.9336   10.601   4.8032   18.509   7.2199   4.3225   6.4333   33.589   8.2829   19.587   7.9823 14.00241 11.50315 
1 1 1   10   13   20 o   13.084   5.9018  -1.1086   4.2709  -0.3429   5.9391  -1.9286   6.1461   15.750   7.0433   15.094   6.9134 0.6562433 9.869350 
1 1 1   10   14    0 o  137.603   3.2122  248.270   11.543  261.304   16.313  235.199   16.336  140.905   4.4331  133.621   4.6814 7.283844 6.447326 
1 1 1   10   14    1 o   40.502   4.1103   21.789   4.2874   26.030   5.8562   16.891   6.2940   44.108   5.1828   34.990   7.1299 9.117607 8.814588 
1 1 1   10   14    2 o  157.983   3.3055  327.483   13.638  322.446   18.651  333.269   19.992  156.422   4.5658  158.943   4.8163 -2.521255 6.636516 
1 1 1   10   14    3 o   31.573   4.7032   13.428   3.7596   10.939   4.8129   17.326   6.0219   28.108   6.6589   35.500   6.7421 -7.391930 9.476163 
1 1 1   10   14    4 o  135.646   3.2631  241.504   11.559  254.557   16.346  228.447   16.349  138.940   4.5050  131.547   4.7589 7.392761 6.553002 
1 1 1   10   14    5 o   27.575   5.7332   10.464   3.9940   11.005   5.1018   9.6063   6.4191   28.126   6.9790   26.657   8.3168 1.468666 10.85710 
1 1 1   10   14    6 o   96.078   3.2606  121.284   8.1813  121.245   11.074  121.330   12.139   95.814   4.4257   95.613   4.8778 0.2014160 6.586367 
1 1 1   10   14    7 o   24.436   5.8949   8.2859   3.7184   9.7935   4.9294   6.2955   5.6641   26.488   7.0150   22.540   7.8469 3.948141 10.52541 
1 1 1   10   14    8 o   84.481   3.2706   93.957   7.2156  100.717   9.9980   86.609   10.424   87.070   4.4113   80.533   4.9809 6.536751 6.653542 
1 1 1   10   14    9 o   62.162   3.6479   51.241   5.8960   50.523   7.8761   52.156   8.8926   61.329   4.9601   62.107   5.5409 -0.7783165 7.436624 
1 1 1   10   14   11 o   58.521   3.7720   45.661   5.7340   51.971   7.9735   38.902   8.2519   61.995   4.9666   53.127   6.0558 8.867649 7.832013 
1 1 1   10   14   12 o   33.638   4.8851   15.542   4.1659   15.006   5.6061   16.203   6.2256   32.340   6.8508   33.447   7.3298 -1.106533 10.03295 
1 1 1   10   14   13 o   50.666   3.9597   34.560   5.1977   35.673   6.9498   33.147   7.8298   50.886   5.3078   48.511   6.3313 2.375031 8.261873 
1 1 1   10   14   14 o   63.292   3.5773   53.727   5.8887   56.421   8.0058   50.552   8.6923   64.191   4.8107   60.260   5.5870 3.931286 7.372729 
1 1 1   10   14   15 o   52.171   4.0459   37.001   5.4693   47.384   7.7740   26.826   7.6960   58.390   5.1510   42.607   7.1712 15.78250 8.829387 
1 1 1   10   14   16 o   10.665   5.0063  -3.1862   3.5384  -5.6717   4.5472   0.6290   5.6337   11.220   5.3821   16.453   7.1227 -5.232824 8.927457 
1 1 1   10   14   17 o   23.776   7.0288   8.6777   4.6685   12.217   6.6502   5.2390   6.5554   27.427   8.4502   20.623   8.1765 6.804667 11.75842 
1 1 1   10   14   18 o   32.430   6.2317   15.832   5.0859   12.050   6.9942   20.075   7.4087   26.736   8.7198   34.964   8.2475 -8.227875 12.00233 
1 1 1   10   14   19 o   11.127   5.3332  -5.0805   4.4454 -13.4155   6.2091   3.6848   6.3674   10.967   5.4613   18.841   7.8356 -7.874190 9.551091 
1 1 1   10   15    0 o   24.066   5.6734   7.9821   3.5075   7.9978   4.4804   7.9572   5.6371   24.149   6.8099   24.512   7.8131 -0.3628731 10.36439 
1 1 1   10   15    1 o   62.583   3.5545   51.629   5.7854   51.775   7.7574   51.446   8.6844   62.432   4.7945   62.089   5.4100 0.3435974 7.228780 
1 1 1   10   15    2 o  114.232   3.1756  171.309   9.4735  184.318   13.306  157.936   13.491  118.222   4.3097  109.326   4.7253 8.896309 6.395497 
1 1 1   10   15    3 o   72.277   3.3444   68.648   6.3127   66.962   8.4122   70.822   9.5509   71.050   4.5577   72.951   5.0442 -1.901077 6.798299 
1 1 1   10   15    4 f   78.014   3.3456   80.024   6.8163   77.610   9.0052   83.263   10.430   76.481   4.5288   79.068   5.0782 -2.587402 6.804276 
1 1 1   10   15    5 o   87.459   3.2677  100.616   7.4634  104.077   10.137   96.518   11.030   88.693   4.3763   85.109   4.9841 3.584312 6.632721 
1 1 1   10   15    6 o   14.672   5.7401   1.7905   3.1920   5.5154   4.2504  -3.0280   4.8342   20.575   6.8017   13.448   6.1491 7.127201 9.169274 
1 1 1   10   15    7 o   36.813   4.3942   18.251   4.1410   13.323   5.3455   25.647   6.5485   30.728   6.8375   43.253   5.9553 -12.52511 9.067344 
1 1 1   10   15    9 o   29.275   5.1520   11.847   3.7950   14.822   4.9839   7.7427   5.8543   32.521   6.0922   23.869   7.9859 8.651598 10.04437 
1 1 1   10   15   10 o   56.803   3.7561   43.092   5.5404   47.969   7.5276   37.327   8.1839   59.498   4.8879   51.874   6.1616 7.623650 7.864865 
1 1 1   10   15   11 o   36.507   4.5635   18.198   4.2557   18.827   5.7185   17.418   6.3713   36.496   6.2231   34.621   7.2778 1.874710 9.575689 
1 1 1   10   15   12 o   70.613   3.4503   66.490   6.3627   63.457   8.3998   70.572   9.7459   68.212   4.7449   71.617   5.2475 -3.404678 7.074587 
1 1 1   10   15   13 o   37.311   4.8563   19.317   4.6198   19.813   6.0264   18.611   7.1943   36.995   6.4735   34.948   8.0487 2.046635 10.32896 
1 1 1   10   15   14 o   39.338   4.6788   21.482   4.7123   22.879   6.3030   19.710   7.0957   39.721   6.2854   35.881   7.7954 3.839962 10.01370 
1 1 1   10   15   15 o   39.049   5.0528   21.504   5.0319   17.780   6.9223   25.678   7.3272   33.661   7.9935   41.399   7.0286 -7.737995 10.64411 
1 1 1   10   15   16 o   22.413   7.1231   7.6961   4.6880   15.119   6.9025   1.3398   6.3871   30.324   8.4180   17.485   7.5768 12.83856 11.32562 
1 1 1   10   15   17 o   24.729   7.0054   9.6563   4.7302   12.409   6.8129   7.0947   6.5724   27.046   8.5861   21.828   8.3156 5.218180 11.95285 
1 1 1   10   15   18 o   12.578   5.8383  -2.6449   4.5960  -7.7039   6.2724   3.2202   6.7536   12.707   6.1513   18.720   7.9445 -6.012995 10.04761 
1 1 1   10   16    0 o   43.405   6.4054   25.714   7.0426   0.0000   0.0000   25.714   7.0426  ?   ?    43.405   6.4054 0.000000 6.405385 
1 1 1   10   16    1 f  126.646   3.2688  210.889   10.811  207.301   14.644  215.187   16.027  125.186   4.4795  127.416   4.8167 -2.230652 6.577671 
1 1 1   10   16    2 o   36.133   4.5112   17.547   4.1640   13.293   5.2347   24.877   6.8714   30.865   6.6875   42.618   6.3693 -11.75330 9.235267 
1 1 1   10   16    3 o   42.535   4.2433   24.181   4.6506   27.820   6.1941   19.478   7.0408   45.372   5.3289   37.219   7.5028 8.152931 9.202719 
1 1 1   10   16    4 o   54.540   3.6532   39.461   5.1733   43.063   6.8090   34.543   7.9565   56.721   4.6372   50.264   6.1923 6.457317 7.736170 
1 1 1   10   16    5 o  126.915   3.3122  212.582   10.978  217.364   15.141  207.282   15.940  127.741   4.5388  124.539   4.9010 3.201790 6.679820 
1 1 1   10   16    7 o   16.443   6.3250   2.6335   3.8253   4.6930   4.8853  -0.6307   6.1502   19.872   7.2466   16.821   7.3595 3.051086 10.32838 
1 1 1   10   16    8 o   43.031   4.1637   24.945   4.6205   29.030   6.0747   19.338   7.1173   46.101   5.1328   36.498   7.7088 9.603748 9.261250 
1 1 1   10   16    9 o   42.710   4.1497   24.641   4.5701   26.305   5.9217   22.189   7.1866   43.701   5.2969   39.200   7.2884 4.500862 9.009896 
1 1 1   10   16   10 o   45.082   4.1028   27.512   4.7775   28.097   6.2301   26.676   7.4435   44.993   5.4107   43.091   6.8433 1.902248 8.723888 
1 1 1   10   16   11 o   18.085   6.2485   4.3208   3.5883   8.3931   4.8699  -0.5165   5.3075   23.899   7.2050   15.431   6.7920 8.468106 9.901686 
1 1 1   10   16   12 o   11.546   5.1544  -0.9475   3.1662  -3.4544   3.8644   4.1720   5.5226   11.164   5.2379   19.341   7.5547 -8.177111 9.192876 
1 1 1   10   16   13 o   23.654   6.2247   8.2914   3.8973   8.7157   5.1630   7.7293   5.9421   23.983   7.4550   22.952   8.0345 1.031116 10.96041 
1 1 1   10   16   14 o   20.341   6.5376   6.0810   3.9405   8.4527   5.4359   3.4545   5.7205   23.456   7.6890   18.557   7.5408 4.898865 10.76962 
1 1 1   10   16   15 o   39.277   5.3211   22.262   5.3175   30.172   8.4009   16.975   6.8685   43.823   7.6170   32.190   8.1596 11.63269 11.16232 
1 1 1   10   16   16 o   20.656   7.2464   6.4795   4.8347   8.7164   6.8910   4.3110   6.7848   23.257   8.5868   19.575   8.1103 3.681732 11.81148 
1 1 1   10   17    0 o   83.004   4.4137   91.715   9.5331   91.715   9.5331   0.0000   0.0000   83.004   4.4137  ?   ?  0.000000 4.413708 
1 1 1   10   17    1 o   74.112   3.3199   72.454   6.4254   69.494   8.4445   76.525   9.9026   72.143   4.5047   75.508   5.0510 -3.364334 6.767896 
1 1 1   10   17    2 o   62.245   3.5091   51.372   5.6810   47.248   7.3411   57.528   8.9697   59.298   4.7812   65.263   5.3088 -5.964230 7.144452 
1 1 1   10   17    3 f   56.301   3.6143   42.137   5.2862   44.592   7.0242   38.930   8.0273   57.576   4.7129   53.342   5.8589 4.233540 7.519195 
1 1 1   10   17    4 o   37.246   4.6867   18.846   4.4578   17.310   5.4676   21.889   7.6986   35.185   6.1758   38.990   7.8327 -3.805344 9.974503 
1 1 1   10   17    6 o   56.370   3.7230   42.462   5.4498   43.257   7.1147   41.333   8.4776   56.445   4.8743   54.615   6.0453 1.830761 7.765579 
1 1 1   10   17    7 o   66.328   3.5679   58.724   6.1575   64.006   8.2411   52.049   9.2646   68.760   4.6162   61.310   5.8576 7.449734 7.457922 
1 1 1   10   17    8 o   85.898   3.3947   98.283   7.6151  100.957   10.443   95.246   11.128   86.202   4.6563   83.372   5.1359 2.829704 6.932477 
1 1 1   10   17    9 o   12.282   5.3432  -0.2349   3.2016   0.1891   3.9672  -1.0268   5.4214   13.980   6.0147   15.252   6.7810 -1.271591 9.064080 
1 1 1   10   17   10 o   41.124   4.5971   23.348   4.8527   27.994   6.6095   17.916   7.1474   44.375   5.8457   34.071   8.1436 10.30398 10.02454 
1 1 1   10   17   11 o   32.705   5.2698   15.209   4.3479   22.221   6.0656   7.7985   6.2357   39.146   6.1348   23.128   8.2183 16.01817 10.25555 
1 1 1   10   17   12 o   34.852   5.2869   17.346   4.6610   13.159   6.2900   22.444   6.9412   28.778   8.0525   38.469   7.1732 -9.690880 10.78412 
1 1 1   10   17   13 o   35.594   5.7235   18.527   5.1401   20.902   7.6975   16.616   6.9051   35.780   8.3844   31.904   8.2326 3.876051 11.75044 
1 1 1   10   17   14 o   29.907   6.6326   13.833   5.0445   21.568   7.8711   8.4416   6.5716   35.839   8.5326   23.042   8.4044 12.79633 11.97655 
1 1 1   10   17   15 o   34.800   6.0340   18.249   5.2850   16.013   7.1431   20.953   7.8557   30.430   8.6048   34.948   8.6531 -4.518068 12.20323 
1 1 1   10   18    0 o   34.764   4.3194   16.354   3.8370   15.960   4.9242   16.963   6.1218   33.889   5.7708   34.514   7.0306 -0.6250572 9.095675 
1 1 1   10   18    1 o   78.448   5.2235   83.382   10.640   0.0000   0.0000   83.382   10.640  ?   ?    78.448   5.2235 0.000000 5.223504 
1 1 1   10   18    2 o   37.858   4.1678   19.351   4.0524   18.723   5.1393   20.382   6.5890   36.788   5.5197   37.855   6.9201 -1.066563 8.851795 
1 1 1   10   18    4 o   26.839   5.2612   10.099   3.5558   10.193   4.5019   9.9431   5.7977   26.599   6.5293   26.123   7.8583 0.4757824 10.21681 
1 1 1   10   18    5 o   65.352   3.5157   57.059   5.9780   70.249   8.3784   43.381   8.5321   72.040   4.4756   55.772   5.9498 16.26827 7.445168 
1 1 1   10   18    6 o   23.951   5.8779   8.2624   3.6491   13.988   4.9785   1.6144   5.3644   31.121   6.3409   17.134   7.1646 13.98630 9.567541 
1 1 1   10   18    7 o   10.530   4.8375  -1.9523   3.0409   0.1418   3.7046  -6.2774   5.3241   13.494   5.8089   12.307   5.8823 1.186797 8.267105 
1 1 1   10   18    8 o   58.598   3.7202   46.393   5.6636   45.523   7.5604   47.507   8.5494   57.204   5.1148   58.012   5.7175 -0.8076477 7.671456 
1 1 1   10   18    9 o   47.227   4.0267   30.482   4.9188   28.401   6.4824   33.307   7.5519   44.610   5.6941   48.018   6.1646 -3.408161 8.391960 
1 1 1   10   18   10 o   29.214   5.7790   12.469   4.2528   16.145   5.7685   8.0926   6.2945   32.622   6.9821   23.259   8.2578 9.362616 10.81390 
1 1 1   10   18   11 o   10.814   5.1177  -3.7457   3.8334  -4.9048   5.0762  -2.2072   5.8480   12.301   5.8407   14.735   6.7471 -2.434666 8.923995 
1 1 1   10   18   12 o   56.482   4.2620   44.425   6.2404   57.194   9.7486   35.560   8.1228   62.211   6.0781   48.494   6.5842 13.71689 8.960693 
1 1 1   10   18   13 o   21.350   7.1523   7.1290   4.6959   9.5852   6.8717   4.9770   6.4320   23.953   8.6148   19.790   8.0123 4.163038 11.76487 
1 1 1   10   18   14 o   34.119   6.3318   17.891   5.4341   27.923   8.2010   10.039   7.2554   41.197   7.9103   24.180   8.8291 17.01641 11.85436 
1 1 1   10   19    0 o   25.905   5.4121   9.4574   3.5433   7.2011   4.5880   12.792   5.5777   22.568   7.0297   29.588   7.2706 -7.019823 10.11322 
1 1 1   10   19    2 o   11.494   5.1025  -0.8459   3.0582  -0.1736   4.0333  -1.7552   4.6908   13.841   6.0094   13.753   6.1958 0.8866501E-01 8.631386 
1 1 1   10   19    3 o   15.605   5.8486   2.7096   3.2204   8.4058   4.1062  -6.3942   5.1910   24.029   6.4209   12.081   5.7831 11.94864 8.641313 
1 1 1   10   19    4 o   31.169   5.2041   13.672   4.0867   14.566   5.3547   12.425   6.3247   31.511   6.7125   28.529   8.1072 2.982445 10.52544 
1 1 1   10   19    5 o   24.879   5.9844   9.0256   3.8408   11.656   5.1670   5.7776   5.7417   27.876   7.0832   21.066   7.8262 6.809862 10.55558 
1 1 1   10   19    6 o   30.423   5.0944   13.106   3.9044   18.361   5.2081   6.3614   5.8998   35.769   5.7719   21.614   7.9511 14.15469 9.825213 
1 1 1   10   19    7 o   68.075   3.6527   62.740   6.4701   65.172   8.9332   60.057   9.3836   68.306   5.0435   65.095   5.5736 3.211311 7.516802 
1 1 1   10   19    8 o   25.053   6.1525   9.3712   3.9960   6.3932   5.2857   13.343   6.1047   21.126   7.5600   29.028   7.8598 -7.902126 10.90550 
1 1 1   10   19    9 f   24.578   7.0110   9.3919   4.7207   8.7709   6.6376   10.028   6.7153   23.672   8.4718   24.916   8.5515 -1.244221 12.03739 
1 1 1   10   19   10 o   32.842   6.1493   16.237   5.0803   13.896   7.5796   18.148   6.8457   28.246   9.0658   33.311   7.9751 -5.064991 12.07442 
1 1 1   10   19   11 o   17.048   6.6721   3.5309   4.3141   6.3019   5.9400   0.4377   6.2760   20.694   7.9002   16.465   7.3092 4.229332 10.76278 
1 1 1   10   19   12 o   16.340   6.6850   2.6870   4.5341   1.6307   6.3442   3.7899   6.4825   17.192   7.4995   18.785   7.8671 -1.593090 10.86894 
1 1 1   10   20    0 o   11.009   4.9488  -1.1574   2.9736   0.0478   3.8550  -2.9281   4.6725   13.659   5.9026   12.918   5.9572 0.7416763 8.386287 
1 1 1   10   20    1 o   13.169   5.5014   0.7794   3.1588  -2.8233   3.9348   7.3101   5.2977   11.681   5.4150   22.534   7.5966 -10.85204 9.329000 
1 1 1   10   20    2 o   21.536   6.9240   6.7296   4.4197   6.2149   4.8678   9.1461   10.547   21.039   7.2773   25.947   10.345 -4.907827 12.64795 
1 1 1   10   20    3 f   30.275   5.2611   13.059   4.0086   15.156   5.2789   10.202   6.1610   32.007   6.5364   25.703   8.1655 6.303474 10.45947 
1 1 1   10   20    4 o   9.8134   4.6258  -3.0234   3.0767  -3.9712   3.8175  -1.2666   5.1971   10.734   5.0877   14.572   6.5473 -3.837449 8.291642 
1 1 1   10   20    5 o   31.024   5.5252   13.914   4.3123   23.233   6.0102   4.0253   6.1909   40.007   5.9323   19.466   7.8679 20.54037 9.853720 
1 1 1   10   20    6 o   16.715   6.3369   3.3743   3.8052   4.3906   5.2535   2.2526   5.5189   18.952   7.3779   17.312   7.2551 1.640434 10.34743 
1 1 1   10   20    7 o   14.430   6.1221   1.0291   4.0087  -3.5372   5.5057   6.1809   5.8480   13.519   6.3132   20.837   7.8663 -7.318235 10.08645 
1 1 1   10   20    8 o   42.583   5.0465   26.059   5.5029   27.683   7.8283   24.472   7.7370   41.832   7.4384   38.845   7.8959 2.987213 10.84780 
1 1 1   10   20    9 o   51.266   4.6167   37.318   6.1147   37.360   8.5859   37.274   8.7104   49.021   6.8975   48.812   7.0363 0.2085152 9.853170 
1 1 1   10   20   10 o   16.422   6.5811   3.0222   4.2916   6.3616   6.1232  -0.2021   6.0168   20.660   7.9868   15.714   7.0535 4.946806 10.65560 
1 1 1   10   21    0 o   49.122   3.9674   32.983   5.0461   39.235   6.9522   26.022   7.3358   52.860   5.0994   41.714   6.9805 11.14622 8.644767 
1 1 1   10   21    1 o   39.809   4.6301   22.124   4.7237   26.667   6.6718   17.557   6.6888   42.766   6.1507   33.505   7.7917 9.260761 9.926805 
1 1 1   10   21    2 f   50.120   4.1376   34.595   5.3672   32.601   7.2845   36.964   7.9383   47.316   6.0325   50.296   6.1733 -2.979889 8.631402 
1 1 1   10   21    3 o   20.264   7.9817   5.1926   6.2088   0.0000   0.0000   5.1926   6.2088  ?   ?    20.264   7.9817 0.000000 7.981734 
1 1 1   10   21    4 o   15.151   6.2558   1.7998   4.0169   0.8917   5.4351   2.8928   5.9630   16.065   6.9754   18.065   7.5537 -1.999895 10.28176 
1 1 1   10   21    5 f   29.764   8.3933   14.986   6.8060   0.0000   0.0000   14.986   6.8060  ?   ?    29.764   8.3933 0.000000 8.393251 
1 1 1   10   21    6 f   37.726   8.1394   23.670   7.7838   0.0000   0.0000   23.670   7.7838  ?   ?    37.726   8.1394 0.000000 8.139414 
1 1 1   10   21    7 o   49.698   6.9342   38.625   8.7546   0.0000   0.0000   38.625   8.7546  ?   ?    49.698   6.9342 0.000000 6.934239 
1 1 1   10   21    8 f   16.292   6.6020   2.8614   4.3712   4.6086   6.2769   1.2163   6.0910   19.178   7.8580   16.612   7.2946 2.566055 10.72189 
1 1 1   10   22    0 o   49.965   4.4623   34.984   5.7613   43.048   8.1942   27.100   8.1021   54.154   5.8889   41.193   7.8174 12.96162 9.787320 
1 1 1   10   22    1 o   13.378   5.8187   0.2401   3.7952  -2.2746   5.3505   2.7864   5.3840   13.895   6.3959   17.366   7.2123 -3.470700 9.639709 
1 1 1   10   22    2 o   12.552   5.6450  -0.9205   3.8737  -4.9062   5.3696   3.4049   5.5937   12.580   5.9832   17.972   7.3972 -5.391499 9.514007 
1 1 1   10   22    3 o   24.763   8.4897   10.512   6.6178   10.512   6.6178   0.0000   0.0000   24.763   8.4897  ?   ?  0.000000 8.489728 
1 1 1   10   22    4 o   18.943   6.9196   5.2568   4.4571   1.5136   6.0509   9.6969   6.5901   16.821   7.3313   23.862   8.4519 -7.041729 11.18850 
1 1 1   10   22    5 o   31.197   6.0449   14.914   4.7471   11.701   6.4062   18.827   7.0695   25.880   8.3376   33.134   8.2115 -7.253736 11.70233 
1 1 1   10   23    0 o   29.966   6.1069   13.790   4.6169   19.871   6.4908   7.5630   6.5685   35.043   7.3283   21.823   8.3132 13.21994 11.08214 
1 1 1   10   23    1 o   29.638   5.9855   13.460   4.4733   11.058   5.9830   16.504   6.7362   25.375   8.0452   30.932   8.2044 -5.557732 11.49073 
1 1 1   11  -23    0 o   20.439   6.9827   7.5762   4.4768   8.0170   6.5160   7.1821   6.1611   20.280   8.1156   19.624   7.8779 0.6555958 11.31036 
1 1 1   11  -23    1 o   27.903   6.3350   13.152   4.5108   12.691   6.6670   13.541   6.1259   24.581   8.5158   26.066   8.1234 -1.484945 11.76899 
1 1 1   11  -23    2 o   27.741   6.3387   12.959   4.4917   10.458   6.6247   15.086   6.1109   22.566   8.4018   27.961   7.9770 -5.394667 11.58551 
1 1 1   11  -23    3 o   10.068   4.8716  -4.6204   3.9232  -3.7949   5.4878  -5.4832   5.6108   12.553   5.9919   12.028   5.8217 0.5243788 8.354305 
1 1 1   11  -23    4 o   13.075   5.7617   0.5871   3.8298  -5.2425   5.4448   6.2957   5.3880   11.941   5.7685   19.104   7.4621 -7.163802 9.431772 
1 1 1   11  -23    5 o   15.821   6.3567   3.3737   4.0152   7.5921   5.8981  -0.2696   5.4813   20.343   7.8458   14.318   6.5473 6.025377 10.21881 
1 1 1   11  -23    6 o   16.676   6.5131   4.1194   4.1044   6.0737   5.8888   2.2732   5.7237   19.039   7.6811   16.104   7.0715 2.935125 10.44057 
1 1 1   11  -23    7 o   12.191   5.5854  -1.0308   4.0154   2.8739   5.8820  -4.4385   5.4949   16.632   7.2392   12.362   5.9264 4.270100 9.355652 
1 1 1   11  -23    8 o   15.564   6.4011   2.9488   4.1845   1.5922   6.2306   4.0636   5.6478   16.082   7.2012   17.387   7.3155 -1.304676 10.26522 
1 1 1   11  -23    9 o   11.441   5.3572  -2.2550   4.0092  -4.4698   5.8204  -0.2554   5.5303   12.734   6.1034   14.421   6.5873 -1.686382 8.980246 
1 1 1   11  -22    0 o   13.423   5.9168   0.4743   4.0416   4.0141   5.9127  -2.6301   5.5371   17.735   7.4748   13.358   6.2681 4.376784 9.755043 
1 1 1   11  -22    1 o   14.278   6.1128   1.4288   4.0620   3.4135   5.5458  -0.8683   5.9662   17.153   7.2348   14.764   6.7802 2.389249 9.915348 
1 1 1   11  -22    2 o   12.835   5.6696   0.1490   3.7306   1.4891   5.0916  -1.4042   5.4817   15.415   6.7216   14.015   6.4595 1.399772 9.322296 
1 1 1   11  -22    3 o   17.391   6.6659   4.3663   4.2395   11.256   6.1292  -1.9538   5.8703   24.756   8.1671   14.196   6.5923 10.56083 10.49568 
1 1 1   11  -22    4 o   12.418   5.5904  -0.5930   3.8108   0.6350   5.6497  -1.6181   5.1618   15.437   6.8888   13.577   6.2613 1.860271 9.309105 
1 1 1   11  -22    5 o   13.752   5.9269   0.9833   3.8656  -0.4446   5.4544   2.4244   5.4794   14.588   6.6164   16.509   7.0847 -1.920700 9.693816 
1 1 1   11  -22    6 o   9.3806   4.5607  -5.0900   3.5461 -11.2692   4.8689   1.8902   5.1749   9.4505   4.7263   15.857   6.8456 -6.406404 8.318702 
1 1 1   11  -22    7 o   16.006   6.3122   3.2783   3.8876   8.4495   5.7345  -1.1193   5.2883   21.958   7.8727   14.002   6.4130 7.956282 10.15408 
1 1 1   11  -22    8 o   17.599   7.4861   3.4595   6.0210   3.4595   6.0210   0.0000   0.0000   17.599   7.4861  ?   ?  0.000000 7.486083 
1 1 1   11  -22    9 o   18.738   6.5762   5.5842   3.9820   4.4768   5.7038   6.6371   5.5616   18.173   7.4736   20.060   7.6477 -1.886898 10.69306 
1 1 1   11  -22   10 o   20.218   6.7077   6.7744   4.1323   1.9892   5.7299   11.960   5.9650   16.275   7.1127   25.490   8.0278 -9.215174 10.72547 
1 1 1   11  -22   11 o   13.305   5.8302   0.5503   3.8724   0.1849   5.5044   0.9083   5.4488   14.884   6.7081   15.282   6.7960 -0.3974676 9.549016 
1 1 1   11  -22   12 o   28.442   6.0850   12.960   4.3832   9.8328   5.9991   16.542   6.4198   23.055   8.0729   30.134   8.0174 -7.078533 11.37763 
1 1 1   11  -22   13 o   32.370   5.6384   16.289   4.5932   16.661   6.4571   15.907   6.5352   30.169   8.0472   29.214   8.2199 0.9558296 11.50322 
1 1 1   11  -21    0 o   19.868   7.1636   6.0994   4.7546   13.959   6.5250  -2.7981   6.9423   28.175   8.3040   15.247   7.1099 12.92776 10.93195 
1 1 1   11  -21    1 o   33.768   6.3271   17.654   5.3746   15.398   6.8791   21.189   8.6108   29.564   8.4733   33.801   9.4089 -4.237541 12.66191 
1 1 1   11  -21    2 o   32.054   6.2563   15.845   5.0491   17.853   6.5169   12.828   7.9861   32.763   7.7398   26.411   9.3095 6.351109 12.10670 
1 1 1   11  -21    3 o   19.381   7.0380   5.5906   4.6012   3.8575   5.7915   8.5566   7.5765   18.344   7.5358   22.870   8.8721 -4.525770 11.64053 
1 1 1   11  -21    4 o   13.728   6.0781  -0.1305   4.3117  -2.3499   5.2999   4.2138   7.4150   13.670   6.3182   19.661   8.3332 -5.991762 10.45761 
1 1 1   11  -21    5 o   30.708   6.3891   14.603   4.9569   11.994   6.2153   19.163   8.2169   26.484   8.1708   32.514   9.2410 -6.030329 12.33522 
1 1 1   11  -21    6 o   28.205   6.8946   12.685   5.0357   12.570   6.5576   12.850   7.8616   26.940   8.4062   26.639   9.2463 0.3013744 12.49636 
1 1 1   11  -21    7 o   31.570   6.0859   15.196   4.8357   11.952   6.3053   19.828   7.5355   26.392   8.2442   33.916   8.5191 -7.523581 11.85498 
1 1 1   11  -21    8 o   10.836   5.1710  -4.2851   4.0810  -3.9249   5.3715  -4.7769   6.2762   12.970   6.1133   13.757   6.5211 -0.7865324 8.938546 
1 1 1   11  -21    9 o   44.545   5.8410   29.736   6.6310   18.454   11.199   35.827   8.2284   29.583   10.942   47.952   6.7582 -18.36959 12.86074 
1 1 1   11  -21   10 o   19.477   6.7657   5.8233   4.2096   5.3817   5.7919   6.3177   6.1288   19.536   7.7046   20.500   7.9721 -0.9643021 11.08669 
1 1 1   11  -21   11 o   15.511   6.2010   2.6939   3.8001  -0.8610   5.3215   6.3931   5.4285   14.406   6.5345   20.266   7.5937 -5.859316 10.01818 
1 1 1   11  -21   12 o   15.370   6.2556   2.4860   3.9446   3.6964   5.7781   1.4296   5.3983   17.900   7.4560   15.902   6.9279 1.998454 10.17778 
1 1 1   11  -21   13 o   20.633   6.7414   6.9088   4.1799   7.7266   6.1738   6.2167   5.6796   21.416   8.0831   19.931   7.6957 1.484838 11.16064 
1 1 1   11  -21   14 o   18.139   6.6451   5.0104   4.1149   0.0264   5.7875   10.106   5.8517   15.231   6.8702   23.756   7.9840 -8.524872 10.53294 
1 1 1   11  -21   15 f   15.388   6.2915   2.5774   4.0128   6.3587   6.0405  -0.4095   5.3686   19.979   7.8717   14.513   6.5750 5.465414 10.25643 
1 1 1   11  -21   16 o   17.580   6.6123   4.5879   4.1237   4.1986   5.9742   4.9422   5.6990   18.119   7.5671   18.586   7.5360 -0.4678268 10.67954 
1 1 1   11  -20    0 o   27.915   7.1510   12.277   5.2365   17.443   6.8366   4.9454   8.1450   32.703   8.0573   21.046   8.8165 11.65738 11.94365 
1 1 1   11  -20    1 o   34.725   6.7150   18.367   5.8693   11.582   7.4205   29.705   9.5922   26.309   8.9900   42.198   8.9801 -15.88932 12.70675 
1 1 1   11  -20    2 o   17.457   7.2262   2.6690   5.3794   10.697   7.2433  -7.2047   8.0329   25.553   8.8749   15.159   7.2396 10.39409 11.45320 
1 1 1   11  -20    3 o   14.735   6.5164  -0.2700   4.9424  -3.5681   6.3410   4.8355   7.8893   14.672   6.8260   21.012   8.7289 -6.340567 11.08096 
1 1 1   11  -20    4 f   15.720   6.6667   1.3428   4.7506   0.9016   6.0801   2.0343   7.6117   16.891   7.3559   19.042   8.2614 -2.150604 11.06161 
1 1 1   11  -20    5 o   25.023   7.4636   9.8415   5.2463   8.3665   6.9045   11.856   8.0700   23.408   8.6029   26.651   9.3614 -3.242731 12.71402 
1 1 1   11  -20    6 f   22.744   7.2250   7.9615   4.8235   1.9445   6.1265   17.773   7.8234   17.648   7.5301   32.516   8.9368 -14.86787 11.68626 
1 1 1   11  -20    7 o   26.514   7.2587   11.042   5.1731   18.190   6.9475   2.1486   7.7497   33.612   8.0255   19.175   8.3276 14.43725 11.56532 
1 1 1   11  -20    8 o   19.972   7.0932   5.7572   4.6447   8.1390   6.1500   2.5950   7.0863   22.940   8.1605   18.873   8.0770 4.066973 11.48180 
1 1 1   11  -20    9 o   15.085   6.7633  -0.7582   5.5143  -0.7582   5.5143   0.0000   0.0000   15.085   6.7633  ?   ?  0.000000 6.763275 
1 1 1   11  -20   10 o   23.029   6.8438   8.2546   4.4172   6.4783   5.9081   10.506   6.6515   21.094   7.9185   25.191   8.5119 -4.096943 11.62562 
1 1 1   11  -20   11 o   17.295   6.7432   3.6060   4.3938  -0.3931   5.8287   8.8693   6.6869   15.597   6.9760   23.473   8.4906 -7.875842 10.98884 
1 1 1   11  -20   12 o   29.611   6.2874   13.397   4.7118   17.256   6.7089   9.6411   6.6189   32.333   7.9911   24.143   8.4782 8.190470 11.65064 
1 1 1   11  -20   13 o   11.219   5.2440  -2.7621   3.8126  -2.4994   5.1287  -3.0865   5.7001   13.397   6.2005   13.849   6.4529 -0.4521503 8.949077 
1 1 1   11  -20   14 o   17.251   6.5319   3.9961   4.0397   3.4735   5.7760   4.4965   5.6519   17.983   7.4696   18.750   7.5389 -0.7667828 10.61276 
1 1 1   11  -20   15 o   19.891   6.8270   6.2007   4.2800   1.3435   5.9199   11.520   6.1953   16.434   7.2046   25.621   8.1934 -9.187252 10.91049 
1 1 1   11  -20   16 o   22.489   6.7530   8.2579   4.2843   7.3639   6.1531   9.0992   5.9691   21.189   8.0522   22.907   8.0509 -1.717470 11.38657 
1 1 1   11  -20   17 f   30.992   5.7580   14.754   4.4888   9.8840   6.2487   19.947   6.4524   23.555   8.2396   34.580   7.3703 -11.02524 11.05500 
1 1 1   11  -19    0 o   18.396   7.5211   2.9909   5.7346   7.3511   7.7412  -2.3119   8.5371   23.348   8.9930   18.013   8.2113 5.334805 12.17782 
1 1 1   11  -19    1 o   14.473   6.4841  -1.2386   5.0585  -1.4908   6.3413  -0.7974   8.3882   16.031   7.2149   18.643   8.3512 -2.611324 11.03619 
1 1 1   11  -19    2 o   46.860   5.6328   31.075   6.7551   34.999   9.1286   26.326   10.043   48.450   7.4536   40.180   9.6846 8.269680 12.22079 
1 1 1   11  -19    3 o   39.023   6.0439   21.880   5.9602   30.025   8.2043   12.777   8.6731   45.022   7.2221   28.354   9.7191 16.66832 12.10859 
1 1 1   11  -19    4 o   19.172   7.3893   4.2534   5.2290   7.0214   7.2110   1.1839   7.5936   22.979   8.7206   19.031   8.2541 3.947845 12.00746 
1 1 1   11  -19    5 o   18.663   7.3035   3.7835   5.1688   1.8814   6.6633   6.6575   8.1905   18.562   7.8851   23.196   9.1576 -4.633610 12.08456 
1 1 1   11  -19    6 o   56.633   4.7350   44.256   6.9388   49.824   9.8214   38.706   9.8045   58.769   6.5085   50.877   7.6132 7.892101 10.01607 
1 1 1   11  -19    7 o   22.752   7.5584   7.5999   5.2464   16.261   7.1806  -2.3183   7.6839   32.138   8.4453   17.168   7.8121 14.96995 11.50441 
1 1 1   11  -19    8 o   18.361   7.0478   3.9343   4.7435  -1.9941   6.0332   13.532   7.6765   15.324   6.9534   28.980   9.1038 -13.65577 11.45548 
1 1 1   11  -19    9 o   42.474   5.5963   25.739   6.0565   33.053   8.5031   18.209   8.6285   47.043   7.1462   33.085   9.4919 13.95820 11.88123 
1 1 1   11  -19   10 o   22.044   8.6649   6.2420   7.3031   0.0000   0.0000   6.2420   7.3031  ?   ?    22.044   8.6649 0.000000 8.664927 
1 1 1   11  -19   11 o   36.383   5.6652   19.126   5.2075   16.519   6.8400   22.721   8.0319   32.185   8.1341   37.727   8.3709 -5.541714 11.67203 
1 1 1   11  -19   12 o   63.267   6.1095   58.291   9.9686   0.0000   0.0000   58.291   9.9686  ?   ?    63.267   6.1095 0.000000 6.109480 
1 1 1   11  -19   13 o   18.301   6.7876   4.4394   4.3155   4.2549   5.5827   4.7133   6.8026   18.996   7.5411   20.206   8.2184 -1.209953 11.15396 
1 1 1   11  -19   14 o   21.968   6.8819   7.4219   4.3901   8.4589   5.8793   6.1151   6.6002   23.174   7.9988   21.120   8.2563 2.054001 11.49550 
1 1 1   11  -19   15 o   22.868   6.7756   8.1548   4.3344   8.7748   5.8119   7.3778   6.5064   23.373   7.9563   22.054   8.3037 1.319277 11.50015 
1 1 1   11  -19   16 o   31.078   5.8043   14.500   4.5375   14.457   6.4315   14.542   6.4027   29.244   8.1284   29.364   8.0906 -0.1204033 11.46856 
1 1 1   11  -19   17 o   18.141   6.5987   4.7552   4.0471  -0.3367   5.5985   10.328   5.8571   15.135   6.7983   24.635   7.9759 -9.499835 10.48012 
1 1 1   11  -19   18 o   23.014   6.7434   8.5792   4.3140   8.7133   6.0832   8.4435   6.1189   22.641   8.1095   22.368   8.1172 0.2729645 11.47399 
1 1 1   11  -19   19 o   17.979   6.4496   4.8015   3.8492  -0.1215   5.2018   10.759   5.7224   14.687   6.5780   24.909   7.8649 -10.22180 10.25312 
1 1 1   11  -18    0 o   22.342   7.8730   6.8111   5.7113   8.5336   7.4819   4.4058   8.8412   24.793   8.9790   22.437   9.2741 2.355330 12.90858 
1 1 1   11  -18    1 o   83.792   4.1466   94.476   9.0737   93.779   12.210   95.336   13.560   82.226   5.7216   82.354   6.3543 -0.1275330 8.550668 
1 1 1   11  -18    2 o   23.214   9.8680   3.5501   10.449   0.0000   0.0000   3.5501   10.449  ?   ?    23.214   9.8680 0.000000 9.867966 
1 1 1   11  -18   16 o   12.567   6.0010  -5.7607   5.5151 -11.4885   8.1498  -0.9219   7.4907   13.956   6.8134   17.251   7.7953 -3.295215 10.35325 
1 1 1   11  -18   17 o   17.910   7.7798   1.6871   6.7671   0.0000   0.0000   1.6871   6.7671  ?   ?    17.910   7.7798 0.000000 7.779808 
1 1 1   11  -18   18 o   15.090   6.2668   1.7991   4.0645   2.9841   5.3260   0.1465   6.2895   17.401   7.1957   16.327   7.2784 1.073917 10.23491 
1 1 1   11  -18   19 o   19.250   6.7152   5.6000   4.1491   2.6969   5.4230   9.6985   6.4434   17.105   7.1811   23.857   8.3658 -6.752726 11.02521 
1 1 1   11  -18   20 o   28.333   6.3646   12.600   4.5944   13.429   6.3588   11.696   6.6456   27.730   8.2046   25.669   8.5059 2.060980 11.81803 
1 1 1   11  -17    0 o   49.564   5.2723   33.618   6.7196   33.538   9.2539   33.707   9.7732   48.385   7.5719   48.248   8.0393 0.1365242 11.04372 
1 1 1   11  -17    1 o   97.091   3.9974  125.671   10.136  141.812   14.604  110.671   14.078  102.077   5.4986   89.764   6.0407 12.31258 8.168534 
1 1 1   11  -17    2 o   76.643   4.3310   78.778   8.6332   76.014   11.897   81.853   12.547   74.274   6.1899   77.024   6.2926 -2.749809 8.826741 
1 1 1   11  -17    3 o   66.716   4.5528   59.905   7.8849   58.337   10.877   61.641   11.447   64.843   6.5111   66.571   6.6740 -1.728287 9.324019 
1 1 1   11  -17    4 o   57.353   4.8496   44.526   7.1955   48.215   10.347   41.072   10.013   58.689   6.8817   53.891   7.3029 4.798416 10.03440 
1 1 1   11  -17    5 o   56.758   4.8039   43.607   7.0537   35.806   9.5798   52.845   10.425   50.105   7.5560   61.614   6.5805 -11.50933 10.01979 
1 1 1   11  -17    6 o   35.722   6.5000   18.056   5.8403   21.317   8.2989   14.857   8.2207   37.946   8.5762   31.506   9.3303 6.440090 12.67302 
1 1 1   11  -17    7 o   57.550   4.5704   44.746   6.8125   33.563   9.1534   58.631   10.200   48.432   7.4777   65.138   6.0658 -16.70545 9.628615 
1 1 1   11  -17    8 o   32.253   6.9628   14.998   5.6930   18.821   8.1664   11.383   7.9405   35.388   8.8573   27.994   9.2988 7.394558 12.84210 
1 1 1   11  -17    9 o   57.394   4.8122   44.777   7.1463   51.382   10.512   39.102   9.7445   60.390   6.7827   52.277   7.3399 8.113377 9.993939 
1 1 1   11  -17   10 o   63.504   4.5749   54.645   7.5363   49.840   10.315   60.147   11.038   59.373   6.7736   65.436   6.5469 -6.063332 9.420371 
1 1 1   11  -17   11 o   19.279   8.0329   2.3322   6.7096   0.0000   0.0000   2.3322   6.7096  ?   ?    19.279   8.0329 0.000000 8.032863 
1 1 1   11  -17   12 f   30.913   6.7547   13.927   5.3007   10.008   7.0502   19.023   8.0395   26.112   8.7636   35.198   8.7764 -9.085497 12.40264 
1 1 1   11  -17   13 o   22.542   7.0345   7.3445   4.5920   5.0078   6.2180   10.148   6.8105   20.830   8.0495   26.086   8.6092 -5.255955 11.78613 
1 1 1   11  -17   14 o   29.647   6.7770   13.018   5.1326   13.083   7.2653   12.953   7.2518   28.903   8.8199   28.770   8.8175 0.1332741 12.47154 
1 1 1   11  -17   15 o   27.634   6.5925   11.359   4.6911   16.155   6.7192   6.7989   6.5523   32.267   8.0108   22.373   8.3507 9.894552 11.57181 
1 1 1   11  -17   16 o   61.879   4.1231   52.374   6.6247   44.358   8.7973   62.874   10.068   55.388   6.1877   66.328   5.8733 -10.93999 8.531289 
1 1 1   11  -17   17 o   32.568   12.152   20.691   13.872   0.0000   0.0000   20.691   13.872  ?   ?    32.568   12.152 0.000000 12.15166 
1 1 1   11  -17   21 o   53.822   4.9667   41.796   6.9023   33.262   8.2489   61.725   12.605   45.806   7.1274   61.071   8.1035 -15.26452 10.79200 
1 1 1   11  -16    0 f  103.012   3.9953  140.656   10.748  123.501   14.390  162.301   16.164   95.587   5.7920  109.702   5.6615 -14.11489 8.099388 
1 1 1   11  -16    1 o   51.877   5.0760   36.289   6.7887   38.982   9.5570   33.546   9.6450   53.030   7.0775   48.822   7.8293 4.208549 10.55415 
1 1 1   11  -16    2 o   55.874   4.9368   41.962   7.1295   49.111   10.090   34.833   10.075   59.861   6.5620   49.700   8.0370 10.16113 10.37562 
1 1 1   11  -16    3 o   22.079   7.7535   6.0971   5.5358   12.212   7.8799   0.1386   7.7787   29.405   9.2213   19.506   8.4070 9.898708 12.47840 
1 1 1   11  -16    4 o   58.891   4.7503   46.486   7.2435   55.256   10.699   39.065   9.8422   63.541   6.5411   53.015   7.3027 10.52677 9.803798 
1 1 1   11  -16    5 f  107.954   3.8411  154.237   10.829  171.598   16.394  140.800   14.423  113.047   5.5532  102.340   5.4159 10.70726 7.756960 
1 1 1   11  -16    6 o   32.296   7.1348   14.779   5.8571   11.884   8.4575   17.448   8.1193   29.169   9.5923   34.631   8.9223 -5.462910 13.10039 
1 1 1   11  -16    7 o   17.522   7.1268   1.9853   5.1158   4.9908   7.4134  -0.7470   7.0684   22.477   8.7604   18.047   7.8932 4.430235 11.79180 
1 1 1   11  -16    8 o   23.453   7.5340   7.5330   5.2337   6.5792   7.3030   8.5402   7.5043   23.675   8.8202   25.566   9.0230 -1.891174 12.61780 
1 1 1   11  -16    9 f   18.032   7.1972   2.6289   5.1105  -0.7521   7.1224   6.2168   7.3371   18.025   7.9024   23.308   8.8082 -5.282511 11.83353 
1 1 1   11  -16   10 o  111.712   3.8379  165.930   11.197  175.107   16.342  157.810   15.372  113.688   5.5041  107.824   5.4771 5.863167 7.764901 
1 1 1   11  -16   11 o   81.817   5.8585   91.791   12.435   91.791   12.435   0.0000   0.0000   81.817   5.8585  ?   ?  0.000000 5.858497 
1 1 1   11  -16   12 o   12.343   5.7697  -4.0303   4.6158  -4.8390   6.2313  -3.0469   6.8711   14.496   6.7516   16.271   7.3975 -1.775411 10.01534 
1 1 1   11  -16   13 o   29.423   6.9871   12.589   5.2888   13.449   7.7860   11.852   7.2065   29.872   9.1334   28.248   8.8120 1.624664 12.69135 
1 1 1   11  -16   14 f   29.499   6.5585   12.595   4.9217   14.123   7.0537   11.146   6.8704   30.534   8.5216   27.354   8.6157 3.180109 12.11804 
1 1 1   11  -16   15 o   61.446   4.2183   51.145   6.7280   52.270   9.5547   50.039   9.4755   60.967   6.0823   59.573   6.1805 1.393757 8.671370 
1 1 1   11  -16   16 o   22.414   7.1141   7.3129   4.6773   7.5137   6.5053   7.0980   6.7300   23.199   8.3771   22.906   8.4802 0.2929249 11.92012 
1 1 1   11  -16   17 o   34.357   5.7773   16.955   4.9997   7.8865   6.5862   29.287   7.6806   23.414   8.4326   44.666   6.7990 -21.25290 10.83213 
1 1 1   11  -16   18 o   72.814   5.8073   75.617   10.951   0.0000   0.0000   75.617   10.951  ?   ?    72.814   5.8073 0.000000 5.807286 
1 1 1   11  -16   19 f   50.832   4.3301   35.733   5.6934   40.646   7.9338   30.518   8.1750   53.094   5.8171   44.833   7.2281 8.261395 9.278115 
1 1 1   11  -16   20 o   20.892   6.6626   6.5776   4.0987   4.7226   5.4432   9.0068   6.2289   19.301   7.5109   23.837   8.2328 -4.535879 11.14419 
1 1 1   11  -15    0 o   57.350   4.8046   43.955   7.1296   45.690   9.6638   41.882   10.561   57.944   6.4982   55.064   7.5427 2.879723 9.955860 
1 1 1   11  -15    1 o   43.107   6.0898   25.347   6.6647   36.236   9.4548   14.592   9.3961   51.283   7.2627   32.207   10.064 19.07603 12.41129 
1 1 1   11  -15    2 o   89.276   3.9730  105.217   9.2629   95.955   12.828  115.308   13.390   84.535   5.8466   92.826   5.5488 -8.290428 8.060478 
1 1 1   11  -15    3 o  150.136   3.7391  297.186   14.660  299.262   21.068  295.237   20.414  149.890   5.3821  148.951   5.2479 0.9389343 7.517117 
1 1 1   11  -15    4 o   45.708   5.6499   28.279   6.6005   41.677   9.6172   16.349   9.0755   55.233   6.8118   33.818   9.7441 21.41465 11.88894 
1 1 1   11  -15    5 o   15.401   6.7798  -1.1928   5.2899   3.2704   7.7948  -5.0035   7.2024   21.757   8.8163   16.092   7.4122 5.665171 11.51818 
1 1 1   11  -15    6 o   61.031   4.6126   49.657   7.2975   54.028   10.811   45.998   9.8907   62.995   6.6732   58.088   6.6393 4.906864 9.413424 
1 1 1   11  -15    7 o   75.189   4.0886   74.955   7.9980   83.861   11.861   67.528   10.831   78.958   5.7924   70.765   5.9151 8.192924 8.278889 
1 1 1   11  -15    8 o   93.700   3.8191  115.952   9.3453  113.073   13.381  118.694   13.058   91.773   5.6099   94.158   5.3322 -2.384552 7.739712 
1 1 1   11  -15    9 o   87.741   3.9094  101.810   8.9580  102.118   12.787  101.513   12.553   87.109   5.6514   86.890   5.5614 0.2183990 7.928922 
1 1 1   11  -15   10 o   87.287   5.4665  102.563   12.398   0.0000   0.0000  102.563   12.398  ?   ?    87.287   5.4665 0.000000 5.466501 
1 1 1   11  -15   11 o   38.139   5.7316   20.013   5.5322   21.153   7.8390   18.882   7.8086   38.374   8.0777   36.091   8.4361 2.282791 11.67979 
1 1 1   11  -15   12 o   68.107   5.9281   63.413   10.439   0.0000   0.0000   63.413   10.439  ?   ?    68.107   5.9281 0.000000 5.928122 
1 1 1   11  -15   13 o   52.819   4.6611   37.688   6.3635   33.628   8.8300   42.075   9.1789   48.796   7.1405   54.994   6.5180 -6.198383 9.668045 
1 1 1   11  -15   14 o   56.441   4.3163   42.896   6.3139   43.906   9.0581   41.941   8.8056   56.183   6.2811   54.914   6.2516 1.269184 8.861995 
1 1 1   11  -15   15 o   73.233   3.9306   71.854   7.4898   73.836   10.824   70.033   10.374   73.229   5.7051   71.368   5.6115 1.860870 8.002332 
1 1 1   11  -15   16 o   21.970   6.8923   6.8479   4.4016   15.794   6.6275  -0.2122   5.8876   32.527   7.8843   16.523   7.2159 16.00334 10.68789 
1 1 1   11  -15   17 o   16.335   6.5722   2.2133   4.2984   4.4934   6.2754   0.1980   5.8998   20.412   8.0294   16.704   7.2602 3.707945 10.82505 
1 1 1   11  -15   18 f   15.756   6.4103   1.9128   4.1400  -4.0476   5.4663   9.9309   6.3401   13.519   6.3056   25.594   8.2995 -12.07563 10.42319 
1 1 1   11  -15   19 o   76.177   3.7916   78.437   7.5431   70.635   10.446   86.938   10.904   70.608   5.7139   78.761   5.3326 -8.152481 7.815752 
1 1 1   11  -15   20 o   26.288   6.3973   10.363   4.3502   16.665   6.2983   4.6134   6.0158   32.805   7.5133   19.846   7.8440 12.95937 10.86176 
1 1 1   11  -15   21 o   26.206   6.4371   10.434   4.3735   10.481   6.0578   10.384   6.3208   25.542   8.0950   25.385   8.2898 0.1567211 11.58665 
1 1 1   11  -15   22 o   11.005   5.1366  -2.6872   3.6366   0.3357   5.3267  -5.3262   4.9769   15.493   6.8121   11.874   5.6784 3.619247 8.868441 
1 1 1   11  -15   23 f   34.380   11.121   24.153   11.388   0.0000   0.0000   24.153   11.388  ?   ?    34.380   11.121 0.000000 11.12066 
1 1 1   11  -14    0 o   37.333   6.2677   19.095   5.8941   17.514   8.1864   20.797   8.4933   35.137   8.9089   38.347   8.6828 -3.210190 12.44023 
1 1 1   11  -14    1 o   64.147   4.4453   54.601   7.4008   58.392   10.476   50.824   10.457   65.876   6.1608   61.272   6.6415 4.603836 9.058923 
1 1 1   11  -14    2 o   96.574   3.7828  122.791   9.5403  121.347   13.620  124.181   13.368   95.424   5.4886   96.594   5.3197 -1.170013 7.643574 
1 1 1   11  -14    3 o   32.883   7.1120   15.056   5.9297   6.4733   8.1059   24.937   8.6971   24.646   9.2706   42.244   8.1789 -17.59815 12.36277 
1 1 1   11  -14    4 o   66.512   4.2227   58.590   7.2967   58.005   10.682   59.103   9.9910   65.614   6.3117   66.389   5.8214 -0.7743301 8.586432 
1 1 1   11  -14    5 o   70.723   4.1461   66.188   7.6242   71.864   11.135   61.178   10.461   73.229   5.8720   67.492   5.9976 5.736977 8.393570 
1 1 1   11  -14    6 o  131.896   3.5879  228.891   12.358  249.066   18.224  211.716   16.815  137.060   5.0915  126.365   5.0954 10.69534 7.203288 
1 1 1   11  -14    7 o  141.830   3.6247  264.744   13.426  259.234   18.833  270.437   19.144  139.784   5.1590  142.784   5.1341 -2.999512 7.278344 
1 1 1   11  -14    8 o  101.948   3.6805  136.864   9.7989  134.756   14.081  138.842   13.644  100.544   5.3824  102.284   5.1080 -1.740433 7.420360 
1 1 1   11  -14    9 o  101.662   3.7330  136.206   9.9108  138.274   14.190  134.236   13.848  101.805   5.3562  100.324   5.3044 1.480721 7.538252 
1 1 1   11  -14   10 o  100.951   3.6882  134.352   9.7235  144.388   14.404  125.948   13.180  103.992   5.3215   97.151   5.2139 6.840981 7.450018 
1 1 1   11  -14   11 o   84.462   3.8278   94.201   8.4433   95.611   12.196   92.904   11.701   84.401   5.5642   83.254   5.4111 1.147087 7.761466 
1 1 1   11  -14   12 o   36.062   8.0428   18.553   7.3816   18.553   7.3816   0.0000   0.0000   36.062   8.0428  ?   ?  0.000000 8.042802 
1 1 1   11  -14   13 f   68.362   4.1664   62.287   7.4027   52.387   10.270   72.993   10.680   61.787   6.4601   73.440   5.6112 -11.65290 8.556804 
1 1 1   11  -14   14 o   21.478   7.0409   6.2087   4.5581   14.002   6.6853  -0.5615   6.2309   31.032   8.1460   17.003   7.4244 14.02828 11.02174 
1 1 1   11  -14   15 o  126.641   3.6928  213.025   12.213  216.396   17.683  209.950   16.888  126.465   5.3542  124.702   5.1858 1.762856 7.453916 
1 1 1   11  -14   16 o   21.252   6.8724   6.2128   4.3494   12.702   6.3797   0.5777   5.9452   29.362   8.0702   17.274   7.3955 12.08776 10.94631 
1 1 1   11  -14   17 o   65.236   3.9629   57.147   6.7194   60.785   9.9571   54.104   9.1053   66.263   5.8127   62.601   5.6297 3.661892 8.092071 
1 1 1   11  -14   18 o   21.489   6.9630   6.5184   4.4631   7.5063   6.1733   5.4365   6.4600   23.274   8.1870   21.455   8.2273 1.819384 11.60670 
1 1 1   11  -14   19 o   36.125   5.4331   18.409   4.9671   14.310   6.8130   23.059   7.2569   30.412   8.3320   39.428   7.3173 -9.016024 11.08897 
1 1 1   11  -14   20 o   25.678   6.6581   9.8493   4.5022   10.049   6.2366   9.6325   6.5060   25.570   8.2253   25.131   8.4186 0.4387684 11.76985 
1 1 1   11  -14   21 o   24.129   6.6358   8.7674   4.3119   3.7689   5.7920   14.982   6.4580   18.987   7.6326   30.844   7.9628 -11.85739 11.03007 
1 1 1   11  -14   22 o   21.789   6.6687   7.1850   4.1496   5.2144   5.5341   9.7161   6.2719   19.908   7.6195   24.699   8.2658 -4.790384 11.24188 
1 1 1   11  -14   23 o   39.344   5.0604   22.224   5.0788   20.278   7.0586   24.313   7.3133   35.429   7.8368   39.303   7.3965 -3.874020 10.77607 
1 1 1   11  -14   24 f   50.592   4.2788   35.840   5.6003   34.443   7.8062   37.322   8.0391   47.667   6.4353   49.743   6.3320 -2.075333 9.028139 
1 1 1   11  -13    0 f   99.813   3.6268  130.930   9.4538  140.827   13.670  121.858   13.088  103.201   5.0722   95.819   5.2505 7.381668 7.300283 
1 1 1   11  -13    1 o  148.404   3.5972  289.374   13.941  309.126   20.432  272.168   19.070  152.900   5.1170  143.479   5.0894 9.421356 7.217072 
1 1 1   11  -13    2 o  147.656   3.6123  286.464   13.929  308.141   20.572  268.112   18.928  152.650   5.1606  142.414   5.0894 10.23521 7.247978 
1 1 1   11  -13    3 o   43.722   5.2425   25.634   5.8666   20.048   8.3407   31.104   8.2531   37.804   8.6373   47.838   6.7974 -10.03345 10.99127 
1 1 1   11  -13    4 o   28.300   7.4045   11.122   5.5354   19.498   8.9908   6.0094   7.0247   37.173   9.2879   23.457   8.6679 13.71578 12.70426 
1 1 1   11  -13    5 o  111.865   3.5661  164.409   10.418  166.640   14.850  162.248   14.619  112.271   5.0649  110.784   5.0528 1.486198 7.154305 
1 1 1   11  -13    6 o  188.686   3.7653  468.164   18.554  471.720   26.295  464.639   26.183  188.737   5.3348  187.306   5.3527 1.430817 7.557271 
1 1 1   11  -13    7 o   76.928   3.9119   78.078   7.8332   84.067   11.486   72.872   10.710   79.421   5.5732   73.913   5.5898 5.507805 7.893415 
1 1 1   11  -13    8 o   48.621   4.9507   31.583   6.1985   31.535   8.6942   31.633   8.8395   48.009   7.1528   48.050   7.2716 -0.4069519E-01 10.19999 
1 1 1   11  -13    9 o   68.084   4.0831   61.303   7.2264   59.364   10.169   63.281   10.271   66.534   5.9139   68.751   5.7742 -2.216949 8.265325 
1 1 1   11  -13   10 o   63.146   4.0846   52.781   6.6996   58.171   9.7815   48.019   9.1951   65.883   5.7425   59.749   5.9730 6.134514 8.285737 
1 1 1   11  -13   11 o  111.181   3.6000  162.723   10.453  166.899   15.078  158.860   14.503  112.125   5.1492  109.417   5.0756 2.708328 7.230188 
1 1 1   11  -13   12 o   32.903   6.3916   14.990   5.2942   28.295   8.2129   5.5312   6.9250   45.261   7.1886   22.774   8.5683 22.48675 11.18443 
1 1 1   11  -13   13 o   63.523   5.9083   54.521   9.6890   0.0000   0.0000   54.521   9.6890  ?   ?    63.523   5.9083 0.000000 5.908275 
1 1 1   11  -13   14 o   58.128   4.2064   45.033   6.3422   45.385   8.9535   44.678   8.9852   57.752   6.0252   57.266   6.1020 0.4858894 8.575413 
1 1 1   11  -13   15 o  127.368   3.6060  214.717   11.995  207.926   16.723  221.912   17.213  124.474   5.1446  128.605   5.1250 -4.131233 7.261754 
1 1 1   11  -13   16 o  115.830   3.6214  177.914   10.954  165.909   15.176  190.973   15.828  110.929   5.2385  119.120   5.0881 -8.190933 7.302810 
1 1 1   11  -13   17 o   14.895   6.3124   0.5279   4.2542   4.1316   5.8108  -3.6351   6.2455   20.055   7.7727   15.145   6.9486 4.910389 10.42583 
1 1 1   11  -13   18 o   68.740   3.8731   63.299   6.9245   54.285   9.3544   74.225   10.299   62.672   5.7806   73.604   5.3955 -10.93222 7.907395 
1 1 1   11  -13   19 o   18.455   6.6151   4.2933   4.0485   0.8197   5.5819   8.1488   5.8808   16.818   7.1822   23.886   8.0039 -7.067781 10.75390 
1 1 1   11  -13   20 o   35.552   5.5880   17.896   5.0171   22.638   7.1679   13.340   7.0246   39.107   7.2866   29.320   8.6089 9.786989 11.27866 
1 1 1   11  -13   21 f   51.607   4.2453   36.456   5.6707   37.455   7.8076   35.341   8.2498   51.218   5.9479   49.287   6.5732 1.930496 8.864827 
1 1 1   11  -13   22 o   20.800   6.6934   6.3352   4.1296   3.2919   5.5867   10.001   6.1314   18.401   7.4613   25.324   8.1566 -6.922400 11.05445 
1 1 1   11  -13   23 o   45.573   6.7538   31.241   7.7947   0.0000   0.0000   31.241   7.7947  ?   ?    45.573   6.7538 0.000000 6.753788 
1 1 1   11  -13   24 o   25.886   6.2974   10.267   4.2166   8.0353   5.8994   12.597   6.0290   22.604   7.9977   27.665   7.9335 -5.061392 11.26511 
1 1 1   11  -13   25 o   21.612   6.7114   7.2615   4.1856   6.6346   5.8745   7.9079   5.9653   21.067   7.8984   22.352   8.0279 -1.284702 11.26196 
1 1 1   11  -12    0 o   12.005   5.6415  -4.7214   4.5138  -3.0217   6.1894  -6.6525   6.5972   15.762   7.1076   14.573   6.8391 1.189505 9.863628 
1 1 1   11  -12    1 o  100.179   3.5319  131.743   9.2403  142.553   13.531  122.296   12.649  103.935   4.9851   96.125   5.0566 7.810249 7.100696 
1 1 1   11  -12    2 o   72.570   3.8920   69.402   7.3491   79.671   10.800   60.547   10.029   77.461   5.3721   67.389   5.7539 10.07220 7.871880 
1 1 1   11  -12    3 o   46.893   4.9189   29.313   5.9341   37.855   8.5608   21.413   8.2329   53.047   6.3029   39.234   8.2945 13.81320 10.41758 
1 1 1   11  -12    4 o   66.012   3.9382   57.471   6.7582   61.081   9.8091   54.209   9.3245   67.728   5.5960   63.764   5.6584 3.964027 7.958162 
1 1 1   11  -12    5 o  171.109   3.6410  384.448   16.270  386.978   23.232  382.012   22.793  171.178   5.1970  170.100   5.1311 1.077850 7.303168 
1 1 1   11  -12    6 f  171.097   3.6085  384.381   16.123  418.125   24.145  357.223   21.661  177.921   5.1964  164.509   5.0419 13.41229 7.240393 
1 1 1   11  -12    7 o  145.098   3.5133  276.386   13.313  295.314   19.537  259.979   18.189  149.573   5.0016  140.351   4.9625 9.221664 7.045742 
1 1 1   11  -12    8 o   38.451   5.1830   19.879   5.0720   18.935   7.0321   20.903   7.3223   36.974   7.5385   38.907   7.4782 -1.933697 10.61845 
1 1 1   11  -12    9 o   49.045   6.6379   32.610   8.2835   32.610   8.2835   0.0000   0.0000   49.045   6.6379  ?   ?  0.000000 6.637902 
1 1 1   11  -12   10 o  102.780   3.5859  138.835   9.6251  138.470   13.765  139.184   13.464  102.162   5.1760  102.590   5.0255 -0.4276428 7.214401 
1 1 1   11  -12   11 o   77.195   3.8108   78.415   7.6824   82.020   11.048   75.041   10.690   78.462   5.4249   75.014   5.4952 3.447952 7.721829 
1 1 1   11  -12   12 o   29.110   6.7734   11.791   5.0524   13.321   7.0970   10.219   7.1944   30.819   8.5287   27.559   8.8311 3.260199 12.27708 
1 1 1   11  -12   13 o   50.397   6.7193   34.653   8.6232   34.653   8.6232   0.0000   0.0000   50.397   6.7193  ?   ?  0.000000 6.719310 
1 1 1   11  -12   14 o   91.577   3.6567  110.545   8.7452  116.606   12.610  104.928   12.139   93.476   5.1860   88.626   5.2684 4.849419 7.392565 
1 1 1   11  -12   15 o   73.958   3.8516   72.493   7.4133   81.515   10.974   64.919   10.054   77.886   5.4292   69.405   5.5947 8.480598 7.795925 
1 1 1   11  -12   16 o   53.167   4.1289   37.754   5.6879   44.325   8.3174   31.982   7.7956   57.104   5.6515   48.162   6.3530 8.941879 8.502990 
1 1 1   11  -12   17 o   30.431   6.1336   13.017   4.7060   23.584   7.0299   4.4359   6.3349   40.960   6.8111   20.937   8.1153 20.02246 10.59483 
1 1 1   11  -12   18 o  115.516   3.5734  177.168   10.780  183.199   15.654  171.728   14.867  116.436   5.1481  112.805   5.0466 3.630089 7.209034 
1 1 1   11  -12   19 o   62.057   3.9659   51.677   6.3938   48.280   8.9086   55.285   9.1819   59.050   5.8540   63.367   5.6064 -4.316319 8.105648 
1 1 1   11  -12   20 o   59.610   4.0071   47.935   6.2018   41.878   8.5486   54.665   9.0109   54.560   6.1042   62.778   5.5536 -8.217278 8.252503 
1 1 1   11  -12   21 o   48.991   4.3428   32.789   5.4986   27.100   7.4095   39.763   8.2035   43.158   6.7990   52.950   6.0406 -9.791679 9.094810 
1 1 1   11  -12   22 o   15.164   6.1364   1.8583   3.7708  -1.9360   4.9037   7.3479   5.8983   13.789   6.2614   22.615   7.9975 -8.825983 10.15699 
1 1 1   11  -12   23 o   17.044   6.3953   3.5374   3.8529   0.1958   4.9302   8.7799   6.1753   15.168   6.6140   23.950   8.2010 -8.782583 10.53576 
1 1 1   11  -12   24 o   49.711   4.2964   34.327   5.5228   27.329   7.2421   44.053   8.5378   42.531   6.7454   54.811   6.0664 -12.27960 9.072045 
1 1 1   11  -12   25 o   30.758   5.8241   14.090   4.5070   15.476   6.2850   12.623   6.4666   30.835   7.7994   27.462   8.3078 3.373156 11.39523 
1 1 1   11  -11    0 f   42.142   5.1460   23.766   5.5457   31.269   8.0882   17.109   7.6186   48.100   6.6139   35.035   8.4292 13.06513 10.71426 
1 1 1   11  -11    1 o  134.802   3.4476  238.369   12.137  249.096   17.578  228.595   16.779  137.483   4.8958  131.708   4.8781 5.774551 6.911210 
1 1 1   11  -11    2 o   51.007   4.2882   34.448   5.6591   34.148   7.8793   34.769   8.1330   50.427   6.1077   50.856   6.2556 -0.4291649 8.742813 
1 1 1   11  -11    3 o   55.194   4.1027   40.251   5.8714   35.106   8.1074   45.927   8.5143   51.119   6.1998   58.693   5.6236 -7.573807 8.370343 
1 1 1   11  -11    4 o   32.700   5.7655   14.543   4.7437   15.007   6.8087   14.106   6.6128   32.861   8.0073   31.870   7.9669 0.9913979 11.29549 
1 1 1   11  -11    5 o  154.357   3.5009  312.580   14.112  310.221   20.090  314.878   19.829  153.396   5.0149  154.573   4.9121 -1.177032 7.019850 
1 1 1   11  -11    6 o  110.994   3.4606  161.610   10.031  158.471   14.302  164.650   14.072  109.636   4.9952  111.790   4.8202 -2.153816 6.941654 
1 1 1   11  -11    7 f   64.613   3.9390   55.046   6.6148   68.146   9.9398   44.632   8.8622   71.646   5.3510   57.768   5.9600 13.87809 8.009660 
1 1 1   11  -11    8 o   71.060   3.8129   66.507   7.0499   79.059   10.514   56.254   9.5026   77.214   5.2452   64.984   5.6558 12.22985 7.713631 
1 1 1   11  -11    9 f   98.887   3.5815  128.361   9.2491  136.242   13.519  121.427   12.681  101.475   5.1181   95.792   5.0874 5.682816 7.216434 
1 1 1   11  -11   10 o   82.826   3.7265   90.120   8.0605   76.889   10.969  105.652   11.885   76.029   5.5630   89.301   5.1174 -13.27142 7.558775 
1 1 1   11  -11   11 o  104.951   3.5634  144.680   9.7666  143.427   13.821  145.931   13.804  104.179   5.0799  105.097   5.0293 -0.9179306 7.148362 
1 1 1   11  -11   12 o  122.837   3.5361  198.270   11.343  218.029   16.856  181.915   15.336  128.402   5.0267  117.293   5.0065 11.10924 7.094603 
1 1 1   11  -11   13 o   90.459   3.6225  107.600   8.5577  116.959   12.404   99.100   11.822   93.862   5.0792   86.322   5.2693 7.540260 7.318733 
1 1 1   11  -11   14 o  155.339   4.3816  318.733   17.775  366.439   37.327  304.743   20.214  163.564   8.7705  151.581   5.1064 11.98358 10.14876 
1 1 1   11  -11   15 o  169.633   3.7098  379.276   16.434  394.835   23.954  365.439   22.589  172.228   5.3258  165.756   5.2184 6.472290 7.456318 
1 1 1   11  -11   16 o   90.579   3.6500  108.295   8.6341  121.022   12.905   97.983   11.617   95.090   5.2168   85.530   5.2260 9.560127 7.384160 
1 1 1   11  -11   17 o   59.019   4.0623   46.436   6.2231   47.852   8.8790   45.069   8.7246   59.295   5.8085   57.496   5.8937 1.798996 8.274917 
1 1 1   11  -11   18 o   56.810   4.0057   43.121   5.9049   52.120   8.6946   35.418   8.0447   61.922   5.4315   50.641   6.2133 11.28135 8.252692 
1 1 1   11  -11   19 o   69.572   3.7662   64.560   6.8172   61.202   9.5810   68.005   9.7022   66.924   5.5315   70.696   5.2935 -3.771690 7.656282 
1 1 1   11  -11   20 o   28.733   5.9742   11.740   4.3367   17.772   6.2576   6.1661   6.0155   35.040   7.0819   22.042   8.0408 12.99799 10.71479 
1 1 1   11  -11   21 o   16.682   6.3292   3.0443   3.7977   6.8507   5.3098  -0.9422   5.4339   22.197   7.6046   15.366   6.8123 6.830608 10.20968 
1 1 1   11  -11   22 o   36.050   5.2718   18.278   4.8164   19.107   6.5131   17.276   7.1550   35.835   7.2093   33.440   8.2451 2.394897 10.95246 
1 1 1   11  -11   23 o   18.210   6.4260   4.4234   3.8061   5.4422   4.9276   2.9166   5.9925   20.113   7.2865   18.575   7.6521 1.538002 10.56635 
1 1 1   11  -11   24 o   63.949   3.8378   55.796   6.3797   53.055   8.4786   59.373   9.6859   61.125   5.3658   64.217   5.8394 -3.092186 7.930355 
1 1 1   11  -11   25 o   23.017   6.5953   8.1480   4.1682   10.577   5.8868   5.7059   5.9026   25.539   7.9640   20.430   7.8573 5.108282 11.18758 
1 1 1   11  -11   26 o   11.450   5.2870  -2.1567   3.6976  -6.0554   5.1016   2.1580   5.3669   11.754   5.6544   16.877   7.1178 -5.123623 9.090392 
1 1 1   11  -10    0 o   51.110   4.3125   34.574   5.7023   30.641   7.9006   38.850   8.2387   47.662   6.5181   53.892   5.9532 -6.230019 8.827594 
1 1 1   11  -10    1 o   68.373   3.6803   61.508   6.5472   54.778   9.1376   68.609   9.3858   64.200   5.5033   71.997   5.0233 -7.797203 7.451160 
1 1 1   11  -10    2 o  121.898   3.3047  194.766   10.520  197.154   14.845  192.358   14.911  122.416   4.6435  120.902   4.7225 1.513680 6.623013 
1 1 1   11  -10    3 o   92.928   3.3841  113.210   8.2127  120.068   11.833  106.837   11.407   95.518   4.7439   89.954   4.8740 5.564507 6.801508 
1 1 1   11  -10    4 o   60.875   3.9710   48.858   6.2784   47.310   8.8449   50.431   8.9134   59.582   5.7561   61.564   5.6054 -1.982494 8.034525 
1 1 1   11  -10    5 o   20.037   6.8399   4.9185   4.2955   0.8260   5.8339   9.7643   6.3481   17.829   7.4646   26.962   8.2476 -9.132683 11.12402 
1 1 1   11  -10    6 o   40.141   4.9434   21.534   5.0726   27.568   7.2919   15.876   7.0611   45.202   6.3525   33.817   8.1019 11.38511 10.29537 
1 1 1   11  -10    7 o   99.181   3.4417  128.998   8.9145  141.529   13.343  118.895   11.981  103.655   4.9291   94.898   4.8506 8.756653 6.915475 
1 1 1   11  -10    8 o   75.024   3.6527   73.857   7.1567   72.348   10.176   75.334   10.067   73.869   5.3105   75.420   5.1418 -1.551292 7.391827 
1 1 1   11  -10    9 o  138.840   3.4578  252.844   12.537  263.794   18.246  243.049   17.257  141.485   4.9381  135.826   4.8650 5.659012 6.932020 
1 1 1   11  -10   10 o   59.519   3.9677   46.744   6.1320   53.867   8.9003   40.307   8.4602   63.646   5.4059   54.863   6.0027 8.782707 8.078157 
1 1 1   11  -10   11 o   79.577   3.6599   83.143   7.6060   84.598   10.865   81.744   10.652   79.877   5.2373   78.515   5.2246 1.361954 7.397702 
1 1 1   11  -10   12 o  139.698   3.5380  256.241   12.908  258.530   18.268  253.959   18.240  139.936   4.9988  138.682   5.0364 1.254059 7.095973 
1 1 1   11  -10   13 o  112.019   3.5181  164.834   10.292  164.949   14.724  164.724   14.392  111.705   5.0472  111.659   4.9355 0.4626465E-01 7.059243 
1 1 1   11  -10   14 o   98.245   4.9794  127.975   12.734  127.975   12.734   0.0000   0.0000   98.245   4.9794  ?   ?  0.000000 4.979379 
1 1 1   11  -10   15 o  103.845   3.5449  141.857   9.6135  150.866   14.077  133.984   13.160  106.687   5.0525  100.552   5.0116 6.134193 7.116453 
1 1 1   11  -10   16 o   69.267   3.8355   63.467   6.9111   63.683   9.8294   63.256   9.7189   68.918   5.5073   68.700   5.4622 0.2185059 7.756698 
1 1 1   11  -10   17 o   46.067   4.5877   28.459   5.4458   28.036   7.6763   28.888   7.7270   45.057   6.7299   45.775   6.6591 -0.7171631 9.467587 
1 1 1   11  -10   18 f   22.462   6.6466   7.0138   4.1729   5.5902   5.6576   8.7124   6.1797   21.555   7.8078   25.186   8.1955 -3.630764 11.31931 
1 1 1   11  -10   19 o   18.836   6.7217   4.3222   4.1756   13.948   6.4899  -2.4769   5.4545   30.964   7.9767   14.671   6.6388 16.29267 10.37794 
1 1 1   11  -10   20 o   77.256   3.6750   79.380   7.4145   77.924   10.608   80.771   10.367   75.576   5.4108   77.087   5.1798 -1.510704 7.490418 
1 1 1   11  -10   21 o   45.926   4.3198   28.611   5.1201   23.444   7.0095   34.521   7.4969   40.386   6.8935   49.734   5.8862 -9.348873 9.064666 
1 1 1   11  -10   22 o   41.510   4.7048   23.720   5.0102   29.851   7.1109   17.676   7.0603   45.885   6.0841   34.131   8.0513 11.75389 10.09158 
1 1 1   11  -10   23 o   47.789   4.3945   31.339   5.4230   28.922   7.3837   34.170   7.9907   44.643   6.5259   48.629   6.4513 -3.985729 9.176465 
1 1 1   11  -10   24 o   23.322   6.5020   8.1325   4.1087   9.6067   5.6698   6.5022   5.9625   24.952   7.8215   21.649   7.9886 3.302387 11.18001 
1 1 1   11  -10   25 o   16.392   6.2682   3.1581   3.7433   2.8437   5.1716   3.5041   5.4253   17.449   7.1391   18.253   7.3697 -0.8045959 10.26055 
1 1 1   11  -10   26 o   19.036   6.6057   5.2345   4.0124   2.7889   5.7362   7.5775   5.6146   17.787   7.4207   22.179   7.8071 -4.391693 10.77110 
1 1 1   11   -9    0 o  215.784   3.7924  610.751   21.371  613.331   30.302  608.198   30.145  215.748   5.3780  214.845   5.3728 0.9028320 7.601989 
1 1 1   11   -9    1 o  129.343   3.3582  219.217   11.343  211.073   15.802  227.874   16.293  126.691   4.7761  131.644   4.7393 -4.952744 6.728436 
1 1 1   11   -9    2 f   58.844   3.8656   45.618   5.9073   46.510   8.2727   44.689   8.4382   59.172   5.4135   57.948   5.6477 1.224373 7.823224 
1 1 1   11   -9    3 f   25.042   6.6426   8.5952   4.4155   7.2227   5.9978   10.219   6.5242   24.015   8.0830   27.563   8.3462 -3.547785 11.61869 
1 1 1   11   -9    4 o  107.690   3.3043  151.957   9.2929  160.533   13.510  144.256   12.802  110.495   4.6820  104.743   4.6803 5.751213 6.620138 
1 1 1   11   -9    5 o   82.138   3.4630   88.437   7.4283   95.750   10.799   81.869   10.234   85.168   4.8754   78.708   5.0051 6.460472 6.987195 
1 1 1   11   -9    6 f  101.439   3.3426  134.857   8.8548  131.383   12.555  138.295   12.491   99.928   4.8109  102.546   4.6642 -2.617912 6.700686 
1 1 1   11   -9    7 o  102.562   3.3866  137.880   9.0709  137.346   12.942  138.395   12.717  102.158   4.8511  102.565   4.7478 -0.4065628 6.787865 
1 1 1   11   -9    8 o   70.719   3.6403   65.773   6.7002   63.949   9.3231   67.721   9.6358   69.476   5.1755   71.502   5.1958 -2.026077 7.333675 
1 1 1   11   -9    9 o   82.282   3.4776   88.781   7.4728   86.505   10.613   91.019   10.524   80.878   5.0499   83.004   4.8764 -2.125740 7.020026 
1 1 1   11   -9   10 o   56.266   4.0403   41.793   5.8973   42.602   8.5436   41.058   8.1504   56.473   5.8792   55.466   5.7082 1.007313 8.194431 
1 1 1   11   -9   11 o   19.549   6.6788   4.6780   4.0955   10.611   5.8909  -0.8728   5.6979   27.797   7.7981   16.381   7.1274 11.41560 10.56459 
1 1 1   11   -9   12 o   47.954   4.3911   30.504   5.4381   30.100   7.6985   30.907   7.6828   47.219   6.4086   47.884   6.2963 -0.6655426 8.984122 
1 1 1   11   -9   13 o  166.152   3.6395  362.543   15.792  367.722   22.626  357.623   22.052  166.842   5.1928  164.558   5.1313 2.284714 7.300384 
1 1 1   11   -9   14 o   57.377   4.1823   43.569   6.2236   44.856   8.8908   42.334   8.7148   57.829   5.9731   56.147   6.0384 1.682163 8.493526 
1 1 1   11   -9   15 o  102.197   3.5080  137.252   9.3623  134.280   13.300  140.171   13.182  100.610   5.0782  102.965   4.9022 -2.355011 7.058308 
1 1 1   11   -9   16 o  105.885   3.5250  147.486   9.7475  150.882   14.021  144.309   13.561  106.690   5.0321  104.358   4.9759 2.332291 7.076869 
1 1 1   11   -9   17 o  101.064   3.5133  134.543   9.2728  129.569   13.043  139.626   13.185   98.586   5.0835  102.526   4.9244 -3.939262 7.077559 
1 1 1   11   -9   18 o   58.364   3.9844   45.308   6.0368   41.142   8.3515   49.866   8.7360   54.998   5.9072   60.731   5.5703 -5.732716 8.119280 
1 1 1   11   -9   19 o   65.025   3.8271   56.252   6.4703   49.559   9.1003   63.094   9.2012   60.269   5.8558   68.362   5.1927 -8.093636 7.826533 
1 1 1   11   -9   20 o   81.826   3.5408   88.783   7.5663   81.431   10.697   96.142   10.703   77.462   5.3203   84.447   4.8740 -6.985161 7.215357 
1 1 1   11   -9   21 o   27.741   5.7955   10.890   4.0632   11.725   5.7046   10.030   5.7889   28.294   7.5714   26.257   7.8419 2.036406 10.90051 
1 1 1   11   -9   22 o   97.577   3.5151  127.048   8.9574  116.919   12.347  138.303   13.015   92.365   5.1389  100.755   4.9463 -8.389519 7.132617 
1 1 1   11   -9   23 o   24.004   6.4075   8.4494   4.0918   8.2346   5.6315   8.6896   5.9553   23.717   7.8287   24.285   8.0522 -0.5672989 11.23060 
1 1 1   11   -9   24 o   53.541   4.1507   39.158   5.7584   39.934   8.1150   38.371   8.1726   52.861   5.9838   51.662   6.1802 1.198978 8.602403 
1 1 1   11   -9   25 o   28.586   5.8532   12.020   4.2225   14.159   6.2237   10.196   5.7478   29.882   7.8672   25.455   7.8581 4.426359 11.11952 
1 1 1   11   -9   26 o   34.296   5.2445   16.968   4.5479   24.670   6.7964   10.723   6.1201   40.389   6.6768   25.684   8.1362 14.70486 10.52506 
1 1 1   11   -8    4 o   46.424   4.3065   28.530   5.1616   24.136   6.9828   33.823   7.6640   42.258   6.5386   50.301   5.9495 -8.043041 8.840226 
1 1 1   11   -8    5 o   85.415   3.3948   95.585   7.5725   95.063   10.696   96.109   10.722   84.899   4.8444   85.370   4.8291 -0.4704208 6.840191 
1 1 1   11   -8    6 o  137.811   3.3622  248.832   12.100  245.085   16.984  252.693   17.244  136.537   4.7633  138.640   4.7626 -2.103058 6.735814 
1 1 1   11   -8    7 o   63.090   3.6628   52.365   6.0089   54.766   8.7116   50.187   8.2991   64.280   5.2350   61.520   5.2147 2.759983 7.389032 
1 1 1   11   -8    8 o  135.172   3.3589  239.441   11.857  238.275   16.694  240.628   16.844  134.601   4.7492  135.260   4.7685 -0.6591034 6.729991 
1 1 1   11   -8    9 o   20.242   6.6772   5.1904   4.0969   7.8207   5.7913   2.5554   5.7965   24.541   7.9296   19.212   7.6660 5.329205 11.02934 
1 1 1   11   -8   10 o   94.537   3.4044  117.160   8.4051  127.355   12.377  108.434   11.450   98.372   4.8178   90.639   4.8550 7.732643 6.839749 
1 1 1   11   -8   11 o   50.008   4.1980   33.083   5.4318   31.855   7.6466   34.335   7.7172   48.700   6.1495   50.630   5.9500 -1.930454 8.556836 
1 1 1   11   -8   12 o   23.512   6.3915   7.5658   4.0276   5.0428   5.6561   10.161   5.7364   21.401   7.7984   27.237   7.7142 -5.836012 10.96924 
1 1 1   11   -8   13 o  104.435   3.4496  143.082   9.4082  147.106   13.421  139.195   13.192  105.650   4.8644  102.760   4.9158 2.890335 6.915743 
1 1 1   11   -8   14 o  117.107   3.4886  180.019   10.669  186.112   15.485  174.511   14.721  118.745   4.9933  115.007   4.9015 3.737923 6.996988 
1 1 1   11   -8   15 o   37.105   7.4578   19.070   6.9759   0.0000   0.0000   19.070   6.9759  ?   ?    37.105   7.4578 0.000000 7.457786 
1 1 1   11   -8   16 o   82.098   3.6494   88.644   7.8244   93.615   11.500   84.360   10.677   83.884   5.2764   79.646   5.1608 4.237991 7.380665 
1 1 1   11   -8   17 o   83.766   3.5377   92.343   7.7389   94.112   11.147   90.697   10.753   84.064   5.1016   82.548   5.0116 1.516251 7.151389 
1 1 1   11   -8   18 o   75.961   3.6253   76.112   7.1915   74.993   10.250   77.198   10.092   74.803   5.2810   75.959   5.1175 -1.155975 7.353737 
1 1 1   11   -8   19 o   37.536   4.9615   19.137   4.7443   14.896   6.3460   24.511   7.1437   32.270   7.6471   41.951   6.7494 -9.681358 10.19967 
1 1 1   11   -8   20 o   33.851   5.2535   15.760   4.4937   14.740   6.3646   16.775   6.3457   31.934   7.7175   34.235   7.3194 -2.300884 10.63643 
1 1 1   11   -8   21 o   29.416   5.6233   12.126   4.1624   16.199   6.1247   8.6307   5.6742   33.511   7.2121   24.691   7.8355 8.820107 10.64942 
1 1 1   11   -8   22 o   49.030   4.1790   32.503   5.2998   27.246   7.1843   38.780   7.8501   43.823   6.4723   52.799   5.7881 -8.975708 8.682911 
1 1 1   11   -8   23 o   18.888   6.3405   4.8531   3.6905   3.8995   4.9448   6.0521   5.5450   18.717   7.1932   21.384   7.7322 -2.666380 10.56071 
1 1 1   11   -8   24 o   43.479   4.5775   26.081   5.1196   33.351   7.5100   19.769   6.9975   48.292   6.0902   36.106   7.6585 12.18691 9.784895 
1 1 1   11   -8   26 o   53.675   4.0964   39.736   5.6987   41.022   8.0762   38.462   8.0424   53.053   5.9305   51.171   6.1409 1.882393 8.537120 
1 1 1   11   -8   27 o   24.668   9.6038   9.7342   8.9021   0.0000   0.0000   9.7342   8.9021  ?   ?    24.668   9.6038 0.000000 9.603789 
1 1 1   11   -7    0 o   79.561   3.3499   82.893   6.9603   67.451   9.3200  102.366   10.466   71.468   5.0255   88.190   4.5600 -16.72193 6.785944 
1 1 1   11   -7    1 o   19.885   6.4436   5.0561   3.8221   1.3035   4.9694   10.491   5.9803   17.037   6.9876   27.767   7.8808 -10.73034 10.53250 
1 1 1   11   -7    6 f   24.931   9.3058   6.4061   8.1370   0.0000   0.0000   6.4061   8.1370  ?   ?    24.931   9.3058 0.000000 9.305795 
1 1 1   11   -7    7 f   60.827   3.7110   48.680   5.8668   51.157   8.3212   46.232   8.2727   62.145   5.1743   59.013   5.4288 3.132835 7.499683 
1 1 1   11   -7    8 o  137.513   3.3595  247.750   12.064  253.725   17.332  242.133   16.804  138.922   4.7772  135.718   4.7411 3.203918 6.730534 
1 1 1   11   -7    9 o   69.718   3.5213   63.873   6.3906   71.128   9.2843   57.342   8.8096   73.378   4.8727   65.798   5.1684 7.579666 7.103206 
1 1 1   11   -7   10 o   25.115   6.2807   8.6650   4.1087   9.6676   5.7071   7.5862   5.9198   26.673   7.7392   24.359   8.0259 2.314077 11.14942 
1 1 1   11   -7   11 o  108.637   3.3393  154.678   9.4740  161.201   13.625  148.571   13.183  110.701   4.7128  106.270   4.7501 4.431412 6.691320 
1 1 1   11   -7   12 o  186.536   3.6678  456.464   17.867  491.793   26.731  427.934   24.021  193.134   5.2999  180.222   5.1038 12.91202 7.357879 
1 1 1   11   -7   13 o   73.423   3.5419   70.714   6.7915   72.400   9.9180   69.226   9.3193   73.928   5.1697   72.322   4.9643 1.605995 7.167253 
1 1 1   11   -7   14 o   81.942   3.5466   88.115   7.5895   92.337   11.225   84.560   10.301   83.491   5.1735   79.931   4.9592 3.559998 7.166548 
1 1 1   11   -7   15 o   92.726   5.1112  113.919   12.329  113.919   12.329   0.0000   0.0000   92.726   5.1112  ?   ?  0.000000 5.111204 
1 1 1   11   -7   16 o   98.945   3.4553  128.589   8.9284  126.120   12.811  130.920   12.450   97.543   5.0462   99.571   4.7881 -2.027794 6.956286 
1 1 1   11   -7   17 o   41.051   4.6219   22.544   4.8687   18.632   6.9736   26.264   6.8005   36.556   7.5546   43.996   6.0814 -7.440197 9.698212 
1 1 1   11   -7   18 o   61.496   3.8161   50.067   6.0983   47.715   8.5847   52.463   8.6644   59.562   5.5842   62.548   5.3560 -2.986237 7.737574 
1 1 1   11   -7   19 o   62.891   3.7808   52.483   6.1809   46.124   8.4409   59.835   9.0758   58.379   5.6054   66.689   5.2537 -8.310505 7.682580 
1 1 1   11   -7   20 o   76.454   3.5560   77.352   7.1000   79.050   10.245   75.784   9.8485   76.573   5.1531   75.012   5.0569 1.561378 7.219916 
1 1 1   11   -7   21 o   23.557   6.2439   7.8690   3.9032   10.016   5.5147   5.7136   5.5253   26.387   7.5936   21.436   7.7233 4.950459 10.83103 
1 1 1   11   -7   22 o   36.473   4.6458   18.197   4.3246   20.861   5.8305   14.938   6.4478   38.555   5.9847   31.794   7.8197 6.761259 9.847104 
1 1 1   11   -7   23 o   25.515   6.0154   9.3888   3.9429   10.597   5.4782   8.0905   5.6795   26.695   7.5309   23.736   7.8633 2.959646 10.88789 
1 1 1   11   -7   24 o  110.210   3.5601  162.916   10.247  157.889   14.330  168.175   14.657  106.983   5.1290  110.468   5.0806 -3.485207 7.219395 
1 1 1   11   -7   25 o   69.389   5.3603   67.657   9.6381   0.0000   0.0000   67.657   9.6381  ?   ?    69.389   5.3603 0.000000 5.360268 
1 1 1   11   -7   26 o   65.151   5.6407   60.894   9.5026   0.0000   0.0000   60.894   9.5026  ?   ?    65.151   5.6407 0.000000 5.640703 
1 1 1   11   -6    0 o  152.963   3.2912  306.260   13.147  320.420   19.157  293.652   18.076  156.263   4.6943  149.604   4.6266 6.658920 6.591049 
1 1 1   11   -6    1 o   47.316   3.9759   29.543   4.8674   35.452   7.2599   24.717   6.5603   51.650   5.4653   42.926   6.0173 8.723965 8.128801 
1 1 1   11   -6    2 o   97.834   3.2475  125.281   8.2972  131.688   11.981  119.377   11.501  100.186   4.5793   95.384   4.6172 4.801979 6.502970 
1 1 1   11   -6    3 o   74.234   3.3561   72.147   6.5064   83.723   9.7298   62.783   8.7506   79.733   4.6935   68.978   4.8894 10.75466 6.777531 
1 1 1   11   -6    4 f  122.906   3.2577  197.752   10.456  213.921   15.419  183.983   14.228  127.667   4.6246  118.400   4.6015 9.266937 6.523850 
1 1 1   11   -6    8 o   70.201   3.5452   64.738   6.4786   64.664   9.2018   64.811   9.1229   69.943   5.0722   70.032   5.0215 -0.8852386E-01 7.137416 
1 1 1   11   -6    9 o  109.616   3.2838  157.394   9.4004  161.932   13.621  153.266   12.990  111.002   4.6988  108.004   4.6054 2.997520 6.579409 
1 1 1   11   -6   10 o  121.141   3.3025  192.260   10.448  185.129   14.638  199.665   14.917  118.668   4.7235  123.255   4.6343 -4.586296 6.617254 
1 1 1   11   -6   11 o   83.517   3.4089   91.414   7.4350   95.506   10.680   87.566   10.357   85.075   4.8268   81.438   4.8924 3.636406 6.872736 
1 1 1   11   -6   12 f   46.562   4.3310   28.726   5.2060   28.833   7.3527   28.618   7.3722   46.293   6.2409   46.108   6.2863 0.1857033 8.858134 
1 1 1   11   -6   13 o  123.231   3.3617  199.070   10.819  186.408   14.979  212.881   15.643  119.003   4.8197  127.196   4.7093 -8.192924 6.738469 
1 1 1   11   -6   14 o  138.909   3.4576  253.085   12.543  258.513   18.171  248.144   17.336  140.059   4.9678  137.254   4.8364 2.804825 6.933259 
1 1 1   11   -6   15 o  124.940   3.4070  204.818   11.117  193.436   15.446  217.050   16.012  121.110   4.8836  128.317   4.7782 -7.206589 6.832290 
1 1 1   11   -6   16 o   34.281   7.4268   16.312   6.4567   0.0000   0.0000   16.312   6.4567  ?   ?    34.281   7.4268 0.000000 7.426842 
1 1 1   11   -6   17 o   68.868   3.6492   62.543   6.5397   60.130   9.1744   65.036   9.3245   67.162   5.2731   69.898   5.1444 -2.735497 7.366788 
1 1 1   11   -6   18 o   95.867   3.4001  120.894   8.5123  118.526   11.986  123.303   12.091   94.437   4.8768   96.466   4.7994 -2.028885 6.842343 
1 1 1   11   -6   19 o  102.451   3.3962  138.346   9.0866  142.029   12.958  134.781   12.746  103.325   4.8021  100.636   4.8497 2.689384 6.824966 
1 1 1   11   -6   20 o   35.420   4.8065   17.042   4.3312   17.397   5.7900   16.591   6.5263   35.260   6.5283   34.093   7.5311 1.167191 9.966743 
1 1 1   11   -6   21 o  103.694   3.4488  142.375   9.3394  145.759   13.353  139.135   13.067  104.181   4.9080  101.781   4.9162 2.399628 6.946725 
1 1 1   11   -6   22 o   58.932   3.8001   46.463   5.8173   47.121   8.0063   45.726   8.4669   58.707   5.2785   57.612   5.7024 1.095394 7.770461 
1 1 1   11   -6   23 o   73.966   3.6637   73.108   7.0770   75.694   10.153   70.665   9.8693   74.201   5.2741   71.657   5.3117 2.544098 7.485343 
1 1 1   11   -6   24 o   13.376   5.7726   0.0689   3.6774   3.1986   5.3966  -2.6442   5.0245   18.416   7.3800   13.635   6.2473 4.780437 9.669196 
1 1 1   11   -6   25 o   58.481   3.9435   46.500   5.9876   48.188   8.4028   44.759   8.5342   58.412   5.5761   56.015   5.9239 2.397846 8.135460 
1 1 1   11   -6   26 o   31.049   5.6263   14.024   4.3940   17.530   6.4801   11.041   5.9783   33.517   7.5807   26.358   7.9912 7.159077 11.01487 
1 1 1   11   -5    0 o  144.957   3.2678  274.948   12.371  276.964   17.539  272.952   17.451  145.335   4.6211  144.277   4.6314 1.057983 6.542572 
1 1 1   11   -5    1 o  129.733   3.2138  220.215   10.888  230.423   15.794  210.970   15.031  132.569   4.5621  126.852   4.5373 5.716316 6.434285 
1 1 1   11   -5    2 o   87.207   3.2768   99.519   7.4627  118.456   11.177   84.285   10.025   95.052   4.5026   80.011   4.8201 15.04028 6.595943 
1 1 1   11   -5    3 o   87.599   3.2602  100.421   7.4582  104.563   10.812   96.661   10.302   89.165   4.6593   85.725   4.6186 3.439651 6.560529 
1 1 1   11   -5    4 o   98.365   3.1924  126.622   8.2006  109.953   11.048  147.075   12.238   91.433   4.6421  105.904   4.4248 -14.47117 6.413143 
1 1 1   11   -5    5 o  238.734   3.9282  746.839   24.491  756.855   35.055  737.290   34.230  239.894   5.5955  236.791   5.5354 3.102844 7.870842 
1 1 1   11   -5    6 o   51.683   6.7906   35.851   8.9435   34.888   13.388   36.627   12.018   50.127   10.561   51.697   9.2412 -1.569481 14.03297 
1 1 1   11   -5    9 o   13.486   5.7263   0.0693   3.5113   3.3504   5.0280  -3.0543   4.9058   19.053   7.2697   13.699   6.2370 5.353452 9.578514 
1 1 1   11   -5   10 f  101.235   3.2745  134.241   8.6569  130.908   12.197  137.624   12.289   99.807   4.6794  102.347   4.5978 -2.539597 6.560229 
1 1 1   11   -5   11 o   69.327   3.4627   62.988   6.2691   62.521   8.9487   63.438   8.7853   68.752   5.0187   69.280   4.8871 -0.5280228 7.005045 
1 1 1   11   -5   12 f  115.019   3.3365  173.358   10.022  182.961   14.556  164.703   13.819  117.952   4.7256  111.911   4.7284 6.040558 6.684952 
1 1 1   11   -5   13 o  143.734   3.3959  270.802   12.747  277.819   18.340  264.243   17.729  145.298   4.8332  141.713   4.7906 3.585190 6.805135 
1 1 1   11   -5   14 o  191.479   3.6755  481.046   18.380  473.534   25.890  488.678   26.096  189.513   5.2312  192.534   5.1901 -3.020966 7.369034 
1 1 1   11   -5   15 o  158.157   3.5243  328.232   14.556  330.280   20.860  326.288   20.322  158.242   5.0477  157.314   4.9466 0.9277802 7.067450 
1 1 1   11   -5   16 o   37.382   7.2128   19.263   6.7863   19.263   6.7863   0.0000   0.0000   37.382   7.2128  ?   ?  0.000000 7.212837 
1 1 1   11   -5   17 o   72.855   3.5833   69.762   6.8176   72.961   9.8453   66.815   9.4500   74.087   5.1199   70.878   5.1403 3.209496 7.255101 
1 1 1   11   -5   18 o  109.637   3.4273  158.069   9.8131  168.832   14.237  148.326   13.545  112.917   4.8279  105.815   4.9014 7.101677 6.879856 
1 1 1   11   -5   19 o   86.286   3.4526   98.107   7.7801   98.860   10.935   97.335   11.072   86.097   4.8835   85.390   4.9866 0.7071533 6.979577 
1 1 1   11   -5   20 o   76.864   3.4945   78.049   7.0147   77.669   9.8766   78.437   9.9644   76.064   4.9999   76.432   5.0200 -0.3680801 7.085112 
1 1 1   11   -5   21 o   53.308   3.9267   37.953   5.4281   36.171   7.5703   39.839   7.7873   51.392   5.7386   54.018   5.6017 -2.625751 8.019356 
1 1 1   11   -5   22 o   50.099   4.0605   33.718   5.2668   39.647   7.6183   28.289   7.2894   53.752   5.5047   44.933   6.3922 8.819122 8.435783 
1 1 1   11   -5   23 o   62.087   3.7861   51.727   6.1095   55.004   8.6994   48.539   8.5820   63.221   5.3185   59.190   5.6193 4.030495 7.737144 
1 1 1   11   -5   24 o   84.848   3.6033   96.451   7.9842   92.480   11.240  100.496   11.344   81.750   5.2931   85.392   5.1103 -3.642593 7.357465 
1 1 1   11   -5   25 o   69.654   5.3199   67.826   9.6039   0.0000   0.0000   67.826   9.6039  ?   ?    69.654   5.3199 0.000000 5.319901 
1 1 1   11   -5   26 o   60.428   4.0118   49.995   6.2949   59.423   9.5244   42.683   8.3882   64.413   5.7216   54.280   6.0187 10.13292 8.304289 
1 1 1   11   -4    0 o  300.214   4.4244  1180.84   34.688  1178.76   48.990  1182.93   49.123  299.444   6.2647  299.972   6.2706 -0.5276794 8.863835 
1 1 1   11   -4    1 o  215.384   3.6792  607.178   20.695  600.319   29.071  614.223   29.466  213.912   5.2040  216.373   5.2146 -2.460983 7.367052 
1 1 1   11   -4    2 o  169.460   3.3805  375.743   14.960  372.805   21.137  378.692   21.178  168.621   4.7999  169.951   4.7716 -1.330154 6.768093 
1 1 1   11   -4    3 o  254.856   4.0381  850.716   26.876  840.581   37.785  861.096   38.236  252.945   5.7201  256.013   5.7190 -3.068390 8.088649 
1 1 1   11   -4    4 o  285.818   4.3282  1070.68   32.307  1149.01   48.735  1009.27   43.151  295.470   6.3158  277.039   5.9643 18.43097 8.686883 
1 1 1   11   -4    5 o  303.968   4.4942  1211.64   35.676  1255.31   52.286  1173.59   48.800  308.687   6.4860  298.561   6.2588 10.12601 9.013319 
1 1 1   11   -4    6 o   50.498   3.8586   33.603   5.0501   38.474   7.4682   29.499   6.8549   53.842   5.3835   47.021   5.6987 6.820358 7.839465 
1 1 1   11   -4    9 o  107.011   4.5032  150.324   12.585  142.484   17.309  159.116   18.329  103.706   6.4228  109.611   6.4312 -5.905060 9.089164 
1 1 1   11   -4   10 o   82.158   3.3175   88.411   7.1179   95.729   10.404   81.972   9.7593   85.231   4.6923   78.839   4.7624 6.392349 6.685687 
1 1 1   11   -4   11 o  191.503   3.6094  480.707   18.051  480.921   25.588  480.494   25.469  191.174   5.1253  191.095   5.1034 0.7867432E-01 7.232827 
1 1 1   11   -4   12 o  170.740   3.5222  382.123   15.705  370.622   21.866  394.378   22.572  167.828   4.9890  173.123   4.9925 -5.294296 7.058020 
1 1 1   11   -4   13 o   96.183   3.3081  121.228   8.3095  129.216   12.075  114.041   11.453   99.128   4.6642   92.998   4.7313 6.129471 6.643842 
1 1 1   11   -4   14 o   27.311   6.1166   10.247   4.2541   8.0743   5.9734   12.483   6.0600   24.914   8.0536   30.048   7.6903 -5.134253 11.13558 
1 1 1   11   -4   15 o   32.490   5.1261   14.251   4.2053   17.833   6.1214   11.051   5.7870   36.086   6.7436   28.301   7.6481 7.785048 10.19655 
1 1 1   11   -4   16 o   79.978   3.4473   83.953   7.2001   84.903   10.255   83.030   10.112   80.069   4.9280   79.180   4.9145 0.8885727 6.959685 
1 1 1   11   -4   17 o   81.159   4.3409   87.043   9.1672   82.151   18.517   88.632   10.551   77.178   9.3801   81.749   4.9656 -4.571472 10.61334 
1 1 1   11   -4   18 o  112.430   3.3912  166.157   9.9569  165.429   14.108  166.880   14.054  111.802   4.8320  112.304   4.7921 -0.5016479 6.805294 
1 1 1   11   -4   19 o   47.909   4.1435   30.566   5.1332   34.022   7.4652   27.467   7.0698   50.116   5.8117   44.848   6.2023 5.268574 8.499654 
1 1 1   11   -4   20 o   85.188   3.4355   95.805   7.6431  110.479   11.388   83.778   10.310   90.884   4.8153   79.026   5.0218 11.85812 6.957369 
1 1 1   11   -4   21 o   18.177   6.2006   4.2155   3.5300   3.9972   4.8811   4.4549   5.1112   19.153   7.1959   19.855   7.3824 -0.7020798 10.30929 
1 1 1   11   -4   22 o   23.020   6.3535   7.5264   3.9445   7.5834   5.5483   7.4681   5.6090   23.452   7.7720   23.346   7.8168 0.1063385 11.02300 
1 1 1   11   -4   23 o   40.190   4.5598   22.063   4.7011   21.019   6.3650   23.317   6.9734   38.333   6.5960   40.273   6.8771 -1.940170 9.529029 
1 1 1   11   -4   24 o   74.915   3.5782   75.133   7.0006   78.828   9.9365   71.491   9.8646   75.670   5.0573   71.873   5.2928 3.796829 7.320561 
1 1 1   11   -4   25 o   42.278   4.4537   24.627   4.8434   26.307   6.9965   23.081   6.7116   42.528   6.5065   39.657   6.7205 2.870522 9.354095 
1 1 1   11   -3    0 o  226.737   3.7699  672.778   22.323  693.879   32.549  654.039   30.673  229.994   5.4190  223.324   5.2594 6.670807 7.551613 
1 1 1   11   -3    1 o   85.474   3.2242   95.554   7.1969  103.046   10.485   88.879   9.8967   88.574   4.5480   82.234   4.6271 6.340309 6.488062 
1 1 1   11   -3    2 o  103.130   3.1518  139.103   8.4887  146.242   12.216  132.436   11.804  105.660   4.4271  100.544   4.4957 5.115791 6.309533 
1 1 1   11   -3    3 o   57.000   3.6668   42.698   5.4293   45.731   7.8096   39.860   7.5532   58.826   5.1350   54.860   5.3398 3.965611 7.408212 
1 1 1   11   -3    4 o  193.961   3.5300  492.367   17.881  503.466   25.744  482.023   24.854  195.903   5.0321  191.698   4.9645 4.205368 7.068809 
1 1 1   11   -3    5 o  200.092   3.5707  524.108   18.659  530.044   26.613  518.369   26.168  200.965   5.0708  198.745   5.0416 2.219696 7.150645 
1 1 1   11   -3    6 o  126.770   3.1988  210.305   10.590  210.286   15.047  210.323   14.906  126.623   4.5505  126.639   4.5072 -0.1621246E-01 6.404829 
1 1 1   11   -3    7 o  149.579   3.3062  292.887   12.915  306.240   18.880  281.143   17.706  152.749   4.7330  146.372   4.6319 6.376846 6.622340 
1 1 1   11   -3   10 o   26.840   5.9393   9.8647   4.0529   18.447   5.9013   2.2029   5.5759   36.876   6.3574   18.656   7.4927 18.21964 9.826340 
1 1 1   11   -3   11 o  197.891   3.6443  513.306   18.833  517.427   26.867  509.324   26.408  198.296   5.1882  196.751   5.1395 1.544708 7.302867 
1 1 1   11   -3   12 o  173.926   3.5063  396.467   15.926  401.021   22.759  392.099   22.294  174.589   4.9917  172.648   4.9445 1.940903 7.026042 
1 1 1   11   -3   13 o   49.658   4.0185   32.573   5.1667   34.524   7.2622   30.573   7.3522   50.877   5.5561   47.747   6.0307 3.129742 8.199952 
1 1 1   11   -3   14 o  170.997   3.5127  383.397   15.687  380.887   22.192  385.904   22.177  170.076   4.9964  171.203   4.9601 -1.126770 7.040330 
1 1 1   11   -3   15 o   73.802   3.4781   71.442   6.7035   63.647   9.2194   80.186   9.7643   69.292   5.1313   77.880   4.8246 -8.588432 7.043206 
1 1 1   11   -3   16 o  179.081   3.6237  421.098   16.947  427.637   24.344  414.950   23.607  179.945   5.1802  177.286   5.0988 2.658051 7.268578 
1 1 1   11   -3   17 o   21.763   6.3652   6.4242   3.8468   5.4036   5.0802   7.7960   5.8897   21.213   7.4288   24.457   8.0029 -3.244724 10.91943 
1 1 1   11   -3   18 o   60.145   3.7339   47.789   5.8359   46.480   8.1684   49.153   8.3407   58.950   5.3646   60.646   5.3201 -1.695831 7.555265 
1 1 1   11   -3   19 o   36.419   4.8529   17.906   4.5007   13.997   6.3327   21.895   6.3978   31.465   7.7561   39.924   6.3488 -8.458769 10.02320 
1 1 1   11   -3   20 o   71.719   3.5510   67.944   6.6508   65.669   9.3239   70.300   9.4897   69.893   5.1444   72.363   5.0533 -2.470169 7.211107 
1 1 1   11   -3   21 o   53.565   3.9293   38.298   5.4582   35.799   7.4430   41.206   8.0284   51.182   5.6634   54.944   5.6770 -3.762276 8.018914 
1 1 1   11   -3   22 o   35.097   5.1023   16.946   4.5397   18.835   6.5299   15.180   6.3156   36.238   7.1540   32.290   7.6135 3.947613 10.44724 
1 1 1   11   -3   23 o   46.854   4.1462   29.684   5.0208   30.321   6.9197   28.976   7.2963   46.613   5.8106   45.283   6.3440 1.330395 8.602869 
1 1 1   11   -3   24 o  109.834   3.4795  161.265   9.9805  159.791   14.157  162.722   14.072  107.984   5.0202  109.050   4.9413 -1.066078 7.044111 
1 1 1   11   -3   25 o   16.806   6.2533   3.3720   3.6686   4.0945   5.2639   2.6896   5.1156   19.020   7.3904   17.573   7.1347 1.446936 10.27240 
1 1 1   11   -3   27 o   25.566   6.8312   10.084   4.6479   13.184   6.8479   7.4356   6.3289   28.244   8.5503   22.366   8.2341 5.877827 11.87047 
1 1 1   11   -2    0 o  115.071   3.1232  173.143   9.3854  168.787   13.114  177.718   13.438  113.533   4.4230  116.499   4.4169 -2.965553 6.250776 
1 1 1   11   -2    1 o   92.587   3.1636  112.102   7.6494  116.526   10.995  107.951   10.649   94.328   4.4633   90.789   4.4915 3.538528 6.332016 
1 1 1   11   -2    2 o  122.056   3.1254  194.821   9.9624  192.156   14.034  197.528   14.144  121.127   4.4366  122.810   4.4101 -1.683716 6.255642 
1 1 1   11   -2    3 o  137.177   3.1952  246.120   11.447  230.979   15.675  263.418   16.754  132.781   4.5205  141.798   4.5244 -9.017395 6.395729 
1 1 1   11   -2    4 o  193.595   3.5335  490.453   17.864  486.733   25.261  494.175   25.267  192.646   5.0210  194.119   4.9842 -1.473495 7.074831 
1 1 1   11   -2    5 o  127.426   3.1631  212.426   10.526  215.470   15.088  209.540   14.692  128.211   4.5062  126.441   4.4493 1.770470 6.332649 
1 1 1   11   -2    6 o   57.341   3.5314   43.206   5.2624   47.994   7.7521   39.113   7.1667   60.272   4.9694   54.348   5.1094 5.923580 7.127439 
1 1 1   11   -2    7 o  132.424   3.2290  229.513   11.167  232.345   16.062  226.864   15.536  133.076   4.6217  131.510   4.5235 1.566025 6.467065 
1 1 1   11   -2   10 o  165.835   3.4274  360.234   14.844  374.026   21.611  347.916   20.423  168.703   4.9053  162.729   4.8058 5.973938 6.867135 
1 1 1   11   -2   11 o  116.690   3.2351  178.330   9.8586  181.512   14.114  175.298   13.776  117.549   4.5977  115.524   4.5663 2.024971 6.479959 
1 1 1   11   -2   12 o  197.980   3.6464  513.845   18.853  503.434   26.378  524.715   26.955  195.575   5.1647  199.664   5.1694 -4.089264 7.307269 
1 1 1   11   -2   13 o  132.611   3.3177  230.423   11.490  250.967   17.164  213.741   15.466  138.146   4.7575  127.510   4.6446 10.63574 6.648765 
1 1 1   11   -2   14 o  114.127   3.3100  170.698   9.8652  177.133   14.296  164.847   13.631  116.040   4.7175  111.954   4.6621 4.086967 6.632518 
1 1 1   11   -2   15 o   73.241   3.4569   70.353   6.6119   77.764   9.7974   64.155   8.9600   76.675   4.9188   69.607   4.9615 7.068893 6.986502 
1 1 1   11   -2   16 o   31.529   5.3637   13.491   4.2583   16.051   6.0340   10.951   6.0103   34.113   7.0076   28.178   7.8668 5.934645 10.53532 
1 1 1   11   -2   17 o   25.821   7.9953   8.9764   5.9450   8.9764   5.9450   0.0000   0.0000   25.821   7.9953  ?   ?  0.000000 7.995289 
1 1 1   11   -2   18 o   79.504   3.5141   83.116   7.2962   78.484   10.081   88.211   10.573   76.813   5.0539   81.470   4.9934 -4.656326 7.104637 
1 1 1   11   -2   19 o   72.260   3.5422   68.800   6.6845   65.428   9.3040   72.398   9.6099   69.946   5.1292   73.629   5.0279 -3.682144 7.182466 
1 1 1   11   -2   20 f   17.840   6.3442   3.7933   3.7167   8.3441   5.2138  -0.9084   5.2996   24.516   7.4695   15.534   6.8132 8.982346 10.11004 
1 1 1   11   -2   21 o   15.955   6.0275   2.6157   3.4349   10.268   4.6411  -6.6532   5.1078   26.881   6.6482   11.999   5.7421 14.88210 8.784647 
1 1 1   11   -2   22 o   25.575   6.1039   9.3003   4.0202   6.4565   5.3571   12.966   6.0826   22.088   7.6346   29.791   7.7460 -7.702618 10.87603 
1 1 1   11   -2   23 o   68.649   3.6754   63.079   6.5654   54.533   8.8458   73.560   9.7965   62.904   5.4382   73.309   5.1497 -10.40527 7.489585 
1 1 1   11   -2   24 o   65.483   3.7318   57.707   6.3554   56.368   8.8645   59.123   9.1165   63.714   5.3778   65.246   5.3989 -1.532150 7.620268 
1 1 1   11   -2   26 o   68.158   4.5160   64.294   7.9928   60.803   9.6004   72.178   14.428   65.207   5.6948   67.958   8.3025 -2.750618 10.06788 
1 1 1   11   -2   27 o   15.993   6.4240   2.4721   4.0995   1.3570   5.6743   3.6896   5.9293   16.763   7.2021   18.802   7.6629 -2.039175 10.51621 
1 1 1   11   -1    0 o   64.779   4.7433   55.257   7.9686   0.0000   0.0000   55.257   7.9686  ?   ?    64.779   4.7433 0.000000 4.743342 
1 1 1   11   -1    1 o  187.150   3.4399  458.113   16.812  469.544   24.345  447.690   23.246  189.304   4.9243  184.860   4.8152 4.444077 6.887323 
1 1 1   11   -1    2 o   74.699   3.2509   72.976   6.3419   71.361   8.9223   74.624   9.0159   73.662   4.6622   75.339   4.6045 -1.677719 6.552650 
1 1 1   11   -1    3 o  207.467   3.6111  563.186   19.565  540.156   26.869  589.182   28.547  202.980   5.0688  211.977   5.1567 -8.996429 7.230770 
1 1 1   11   -1    4 o  139.729   3.2050  255.386   11.695  252.888   16.533  257.887   16.546  138.921   4.5571  140.292   4.5162 -1.370804 6.415873 
1 1 1   11   -1    5 f  145.195   3.2275  275.807   12.238  278.456   17.501  273.273   17.119  145.745   4.5981  144.390   4.5400 1.355621 6.461723 
1 1 1   11   -1    6 o   56.665   3.5922   42.205   5.2883   50.139   7.8537   35.624   7.1530   61.622   4.9214   51.809   5.3645 9.813023 7.279972 
1 1 1   11   -1    7 o   74.967   3.2594   73.557   6.3812   74.118   8.9958   72.989   9.0533   75.025   4.6137   74.440   4.6808 0.5848999 6.572412 
1 1 1   11   -1   10 f  183.181   3.5102  439.591   16.792  442.422   23.943  436.852   23.557  183.462   4.9974  182.316   4.9476 1.146606 7.032234 
1 1 1   11   -1   11 o  110.032   3.2205  158.551   9.2540  178.182   13.834  142.654   12.449  116.475   4.5480  104.215   4.5743 12.26059 6.450500 
1 1 1   11   -1   12 o   22.711   6.2305   7.0266   3.8067   10.469   5.5460   3.9602   5.2344   27.630   7.4958   19.901   7.4567 7.729227 10.57305 
1 1 1   11   -1   13 o  105.887   3.2861  146.898   9.0869  140.564   12.677  153.591   13.032  103.398   4.6946  108.095   4.6166 -4.697189 6.584263 
1 1 1   11   -1   14 o   79.827   3.4155   83.532   7.1204   75.047   10.108   91.891   10.032   75.304   5.1712   83.467   4.6204 -8.163322 6.934619 
1 1 1   11   -1   15 o   73.850   3.3747   71.516   6.5084   71.651   9.2977   71.386   9.1136   73.596   4.8650   73.477   4.7754 0.1191101 6.817079 
1 1 1   11   -1   16 o  113.935   3.3555  170.312   9.9841  177.772   14.400  163.406   13.855  116.128   4.7482  111.333   4.7653 4.794662 6.727105 
1 1 1   11   -1   17 o  124.046   3.3814  202.037   10.954  206.476   15.771  197.900   15.226  125.043   4.8296  122.438   4.7618 2.605553 6.782298 
1 1 1   11   -1   18 o  138.205   4.8256  252.771   17.417   0.0000   0.0000  252.771   17.417  ?   ?   138.205   4.8256 0.000000 4.825604 
1 1 1   11   -1   19 o   56.237   3.7193   41.898   5.4315   36.819   7.2892   48.238   8.1443   52.271   5.4185   59.952   5.2549 -7.680504 7.548068 
1 1 1   11   -1   20 o   24.924   6.0824   8.7138   3.9241   8.8672   5.5263   8.5577   5.5729   25.222   7.6914   24.867   7.7478 0.3545933 10.91719 
1 1 1   11   -1   21 o   59.187   3.7808   46.657   5.8134   47.125   7.9252   46.111   8.5535   58.978   5.1986   58.122   5.7089 0.8561172 7.721218 
1 1 1   11   -1   22 o   56.225   3.9023   42.328   5.6944   46.033   8.1271   38.754   7.9810   57.993   5.4293   52.967   5.8684 5.026382 7.994752 
1 1 1   11   -1   23 o   48.185   4.0413   31.352   5.0384   29.463   6.8064   33.642   7.4938   45.912   5.8065   49.005   5.9795 -3.093090 8.334904 
1 1 1   11   -1   24 f   57.342   5.7116   46.117   8.4393   0.0000   0.0000   46.117   8.4393  ?   ?    57.342   5.7116 0.000000 5.711588 
1 1 1   11   -1   26 o   10.991   5.1317  -2.8630   3.6349  -6.4367   4.7189   2.3511   5.7000   11.115   5.3698   17.640   7.3813 -6.524549 9.127931 
1 1 1   11   -1   27 o   68.776   3.9889   64.966   7.1338   73.676   10.478   57.439   9.7401   71.525   5.6554   62.732   6.0193 8.793255 8.259291 
1 1 1   11    0    0 o   19.086   6.3216   4.5378   3.6708   0.9524   5.1755   8.1674   5.2073   17.088   7.0820   24.804   7.4443 -7.715378 10.27485 
1 1 1   11    0    1 o   69.382   3.2583   62.951   5.9039   68.210   8.6406   58.347   8.0858   72.021   4.6183   66.581   4.6800 5.439850 6.575033 
1 1 1   11    0    2 o   45.885   4.0158   27.766   4.7636   27.505   6.8467   28.012   6.6320   45.402   5.9148   45.867   5.6565 -0.4645615 8.184241 
1 1 1   11    0    3 o  100.955   3.1040  133.283   8.1835  136.296   11.764  130.457   11.391  102.011   4.4159   99.806   4.3705 2.205750 6.212975 
1 1 1   11    0    4 o  139.730   3.2113  255.389   11.718  270.471   17.154  242.193   16.046  143.667   4.5721  135.955   4.5194 7.712234 6.428741 
1 1 1   11    0    5 o  166.482   3.3279  362.655   14.469  370.528   20.782  355.248   20.156  168.102   4.7339  164.606   4.6889 3.496124 6.662993 
1 1 1   11    0    6 o  150.091   3.2567  294.788   12.765  278.955   17.582  312.439   18.564  145.846   4.6161  154.353   4.6053 -8.506821 6.520514 
1 1 1   11    0    7 o  100.233   3.1850  131.480   8.3371  136.340   12.038  127.000   11.558  101.952   4.5213   98.400   4.4975 3.551903 6.377297 
1 1 1   11    0    9 o  174.066   3.4340  396.792   15.610  408.171   22.498  386.228   21.677  176.280   4.8870  171.486   4.8404 4.794296 6.878364 
1 1 1   11    0   10 o  104.488   3.1828  142.946   8.6850  138.901   12.213  147.084   12.353  102.854   4.5469  105.850   4.4687 -2.996162 6.375210 
1 1 1   11    0   11 o  106.976   3.2369  149.871   9.0430  150.159   12.905  149.593   12.676  106.914   4.6219  106.723   4.5480 0.1916351 6.484349 
1 1 1   11    0   12 o   78.533   3.3000   80.793   6.7681   93.470   10.049   70.270   9.1559   84.220   4.5864   72.948   4.8335 11.27129 6.663104 
1 1 1   11    0   13 o  188.024   3.5756  463.487   17.557  475.808   25.380  452.178   24.314  190.109   5.1120  185.355   5.0229 4.754623 7.166733 
1 1 1   11    0   14 o  141.788   3.3581  263.503   12.434  264.080   17.758  262.948   17.417  141.664   4.7999  141.379   4.7173 0.2854919 6.729947 
1 1 1   11    0   15 o   36.643   4.9207   18.001   4.5898   19.682   6.4377   16.263   6.5455   37.959   6.7410   34.285   7.5176 3.674347 10.09728 
1 1 1   11    0   16 o  112.029   3.2977  164.643   9.6479  143.298   12.894  191.793   14.542  104.258   4.7357  120.645   4.6156 -16.38702 6.612971 
1 1 1   11    0   17 o  128.700   3.3887  217.519   11.390  199.949   15.570  237.746   16.705  123.027   4.8460  134.177   4.7673 -11.15026 6.797843 
1 1 1   11    0   18 o   58.342   5.4841   45.625   8.2575   45.625   8.2575   0.0000   0.0000   58.342   5.4841  ?   ?  0.000000 5.484084 
1 1 1   11    0   19 o   57.025   3.8177   43.130   5.6525   47.574   7.8873   38.438   8.1049   59.547   5.1218   53.228   5.9315 6.319118 7.836796 
1 1 1   11    0   20 o   86.091   3.4669   97.905   7.7945   88.189   10.687  108.947   11.393   81.029   5.0761   90.198   4.8544 -9.168106 7.023697 
1 1 1   11    0   21 o   64.105   3.6159   54.639   6.0287   52.867   8.3256   56.593   8.7413   62.482   5.1481   64.625   5.2240 -2.143215 7.334408 
1 1 1   11    0   22 o   68.136   3.6534   61.947   6.4771   55.968   8.7523   69.186   9.6306   64.008   5.2831   71.247   5.2122 -7.238586 7.421470 
1 1 1   11    0   23 o   64.465   3.6833   55.721   6.1752   52.178   8.2880   60.144   9.2586   61.582   5.2021   66.003   5.4192 -4.420815 7.511995 
1 1 1   11    0   25 o   18.805   6.4374   4.8851   3.8049   0.3994   4.8536   12.037   6.1285   15.300   6.6173   27.768   8.0091 -12.46851 10.38917 
1 1 1   11    0   26 o   65.918   5.8018   62.592   9.8857   0.0000   0.0000   62.592   9.8857  ?   ?    65.918   5.8018 0.000000 5.801751 
1 1 1   11    1    0 o   73.565   3.1568   70.762   6.0647   70.254   8.6556   71.252   8.5001   73.105   4.5564   73.636   4.4409 -0.5312119 6.362608 
1 1 1   11    1    1 o  185.453   3.4166  449.839   16.547  461.355   23.826  439.108   22.998  187.652   4.8619  183.078   4.8102 4.573700 6.839303 
1 1 1   11    1    2 o   17.613   6.2728   3.4862   3.6348  -1.6656   5.0565   8.9949   5.2287   14.897   6.5894   25.834   7.3818 -10.93762 9.894990 
1 1 1   11    1    3 o  128.842   3.1431  217.103   10.576  233.670   15.605  203.032   14.382  133.559   4.4741  124.500   4.4234 9.058891 6.291596 
1 1 1   11    1    4 o  182.311   3.4302  434.891   16.332  422.272   22.807  448.170   23.397  179.460   4.8665  184.884   4.8457 -5.424423 6.867588 
1 1 1   11    1    5 o  151.869   3.2476  301.768   12.880  307.464   18.563  296.479   17.888  153.135   4.6416  150.386   4.5546 2.748978 6.502991 
1 1 1   11    1    6 o  101.158   3.1113  133.888   8.2193  134.375   11.723  133.418   11.527  101.237   4.4340  100.881   4.3754 0.3557358 6.229366 
1 1 1   11    1    9 o  147.512   3.2630  284.895   12.570  282.806   17.690  287.025   17.864  146.774   4.6152  147.863   4.6263 -1.088943 6.534703 
1 1 1   11    1   10 o  190.512   3.5444  475.548   17.634  479.314   25.212  471.940   24.675  190.928   5.0564  189.472   4.9867 1.456360 7.101676 
1 1 1   11    1   11 o   69.052   3.3193   62.459   5.9858   66.277   8.7053   59.034   8.2441   70.862   4.7312   66.857   4.7527 4.005470 6.706182 
1 1 1   11    1   12 o  127.495   3.2691  212.937   10.885  217.727   15.553  208.340   15.238  128.714   4.6270  125.908   4.6343 2.806358 6.548684 
1 1 1   11    1   13 o   53.619   3.6825   37.878   5.1253   33.309   7.0819   42.904   7.4270   49.970   5.5189   56.872   5.0532 -6.902073 7.482899 
1 1 1   11    1   14 o   66.651   3.5704   58.428   6.1921   55.604   8.7716   61.232   8.7423   64.745   5.2324   68.015   4.9559 -3.269920 7.206917 
1 1 1   11    1   15 o   25.983   5.9139   9.2853   3.9228   7.4942   5.4674   11.186   5.6316   23.947   7.7011   28.445   7.4811 -4.498041 10.73660 
1 1 1   11    1   16 o   67.590   3.5554   60.147   6.2537   60.617   8.8430   59.677   8.8453   67.575   5.0474   67.036   5.0905 0.5384064 7.168642 
1 1 1   11    1   17 o   65.278   3.5543   56.168   6.0364   53.389   8.2468   59.376   8.8596   63.338   5.0270   66.793   5.1180 -3.454792 7.173952 
1 1 1   11    1   18 o   44.773   4.2640   26.711   4.9254   23.613   6.4611   31.008   7.6103   41.616   6.1285   47.763   6.2512 -6.147404 8.754187 
1 1 1   11    1   19 o   79.323   3.5569   83.030   7.3682   86.922   10.791   79.630   10.085   80.544   5.1572   77.125   5.0349 3.419395 7.207422 
1 1 1   11    1   20 o   92.072   3.4651  112.049   8.3318  102.567   11.442  122.752   12.156   87.371   5.0359   95.686   4.8810 -8.315292 7.013173 
1 1 1   11    1   21 o   40.171   4.5120   21.844   4.6515   25.555   6.4413   17.800   6.7242   42.988   5.8927   35.132   7.5536 7.856197 9.580219 
1 1 1   11    1   22 o   58.142   3.8342   45.314   5.7891   43.963   7.8903   46.889   8.5199   56.551   5.4086   58.276   5.6700 -1.724224 7.835988 
1 1 1   11    1   25 o   58.169   4.1729   46.368   6.2970   49.160   9.0242   43.719   8.7911   58.489   5.9926   54.927   6.2393 3.562263 8.651020 
1 1 1   11    1   26 o   48.659   4.5071   33.000   5.6624   31.970   7.9770   34.047   8.0389   46.104   6.8322   47.781   6.6203 -1.677101 9.513517 
1 1 1   11    2    0 o  383.960   5.2355  1932.63   52.498  1916.45   73.575  1949.41   74.929  381.607   7.3828  384.845   7.4554 -3.237488 10.49234 
1 1 1   11    2    1 o  188.163   3.4195  463.119   16.803  486.634   24.705  442.879   22.921  192.703   4.9092  183.854   4.7739 8.849442 6.847646 
1 1 1   11    2    2 o   64.431   3.3228   54.445   5.5719   55.223   7.9426   53.691   7.8187   64.747   4.7301   63.839   4.7233 0.9084320 6.684556 
1 1 1   11    2    3 o   72.252   3.1889   68.283   6.0170   63.723   8.4732   72.922   8.5460   69.572   4.6910   74.478   4.4135 -4.905930 6.440809 
1 1 1   11    2    4 o   92.833   4.4396  112.939   10.763  112.939   10.763   0.0000   0.0000   92.833   4.4396  ?   ?  0.000000 4.439610 
1 1 1   11    2    5 o  118.624   3.1114  184.099   9.6387  180.135   13.511  188.207   13.754  117.226   4.4135  119.826   4.3954 -2.599701 6.228825 
1 1 1   11    2    6 o   99.793   3.1175  130.310   8.1245  125.429   11.403  135.342   11.579   97.799   4.4647  101.599   4.3639 -3.800552 6.243143 
1 1 1   11    2    8 o   29.052   5.1338   11.416   3.7526   15.057   5.3759   7.9557   5.2408   33.241   6.4252   24.487   7.4943 8.754065 9.871598 
1 1 1   11    2   10 o   53.519   3.5981   37.703   4.9998   36.391   7.1763   38.940   6.9697   52.322   5.3263   54.199   4.9798 -1.877625 7.291593 
1 1 1   11    2   11 o  105.591   3.2072  146.021   8.8440  153.907   12.751  138.712   12.277  108.246   4.5108  102.755   4.5749 5.491066 6.424721 
1 1 1   11    2   12 o  172.268   3.4629  388.927   15.579  367.550   21.438  412.849   22.679  167.158   4.9110  177.162   4.9018 -10.00403 6.938662 
1 1 1   11    2   13 o  105.510   3.2239  145.853   8.8833  150.853   12.784  141.185   12.353  107.120   4.5699  103.632   4.5643 3.488289 6.458839 
1 1 1   11    2   14 o   51.620   3.8379   35.168   5.1367   34.247   7.0257   36.226   7.5293   50.671   5.3921   52.083   5.6249 -1.411942 7.791907 
1 1 1   11    2   15 o   35.279   4.7919   16.697   4.3006   19.739   6.0371   13.563   6.1280   38.093   6.2880   31.251   7.5851 6.841787 9.852560 
1 1 1   11    2   16 o  113.965   3.3406  170.469   9.9424  156.898   13.509  186.506   14.686  109.050   4.7437  118.898   4.7296 -9.848618 6.698628 
1 1 1   11    2   17 o  103.569   3.3952  140.954   9.1832  140.683   12.986  141.224   12.988  103.139   4.8213  103.340   4.8126 -0.2004089 6.812184 
1 1 1   11    2   18 o   16.543   6.3547   2.5419   3.8580   7.0669   5.3482  -2.3677   5.5708   23.183   7.6281   15.087   6.7786 8.096301 10.20478 
1 1 1   11    2   19 o   84.528   4.9700   95.674   10.923   0.0000   0.0000   95.674   10.923  ?   ?    84.528   4.9700 0.000000 4.970022 
1 1 1   11    2   20 o   57.258   3.8992   43.704   5.7958   49.583   8.2945   38.095   8.1018   60.498   5.3035   52.700   5.9934 7.797657 8.002999 
1 1 1   11    2   23 o   59.195   4.4230   47.720   6.7880   50.918   8.5433   42.243   11.179   60.516   5.4648   53.022   8.3496 7.493576 9.978953 
1 1 1   11    2   24 o   16.582   6.4033   2.9506   3.9325   0.8867   5.2011   5.7055   6.0089   16.192   6.9242   21.108   7.9727 -4.916782 10.55975 
1 1 1   11    2   25 o   14.118   6.1085   0.2800   4.1386  -1.4627   5.7713   2.1249   5.9380   15.171   6.8503   17.749   7.4862 -2.577378 10.14738 
1 1 1   11    2   26 o   21.585   6.8639   7.0502   4.3525   12.347   6.5451   2.8509   5.8279   27.464   8.3692   18.047   7.5001 9.417154 11.23814 
1 1 1   11    3    0 o  213.359   3.5987  595.597   20.052  628.745   29.793  568.146   27.111  218.977   5.2097  208.194   4.9864 10.78355 7.211498 
1 1 1   11    3    1 o  142.804   3.1238  266.700   11.650  265.251   16.523  268.133   16.427  142.301   4.4462  143.077   4.3965 -0.7758331 6.252827 
1 1 1   11    3    2 o   64.895   3.2812   55.232   5.5427   50.454   7.6540   60.499   8.0372   61.858   4.7750   67.796   4.5661 -5.937298 6.606804 
1 1 1   11    3    3 o   93.307   3.0552  113.876   7.4446  104.455   10.285  124.244   10.789   89.282   4.4112   97.385   4.2424 -8.103584 6.120198 
1 1 1   11    3    4 o  114.841   3.0762  172.530   9.2260  184.520   13.577  162.243   12.576  118.651   4.3815  111.264   4.3280 7.387558 6.158688 
1 1 1   11    3    5 o  155.110   3.2336  314.850   13.099  324.697   18.912  305.772   18.159  157.338   4.6028  152.691   4.5539 4.646774 6.474811 
1 1 1   11    3    8 o  133.251   3.1705  232.436   11.033  250.221   16.340  217.534   14.957  138.074   4.5316  128.752   4.4485 9.322037 6.350152 
1 1 1   11    3    9 o  140.337   3.2296  257.888   11.836  245.141   16.445  271.588   17.049  136.625   4.6092  143.818   4.5392 -7.193604 6.469077 
1 1 1   11    3   10 o  140.388   3.2265  258.113   11.829  262.848   17.076  253.745   16.402  141.451   4.6227  138.998   4.5185 2.452347 6.464207 
1 1 1   11    3   11 o  114.728   3.1741  172.388   9.5099  165.955   13.204  179.322   13.709  112.396   4.4982  116.836   4.4930 -4.439598 6.357732 
1 1 1   11    3   12 o   95.688   3.2507  119.957   8.1234  109.892   11.208  131.094   11.790   91.299   4.7170   99.877   4.5202 -8.577660 6.533169 
1 1 1   11    3   13 o   85.006   3.2869   94.700   7.2967   96.497   10.277   92.872   10.362   85.535   4.6177   83.885   4.7496 1.650864 6.624359 
1 1 1   11    3   14 o   81.187   3.3607   86.438   7.1255   89.682   10.095   83.216   10.059   82.395   4.7110   79.326   4.8794 3.069427 6.782450 
1 1 1   11    3   15 o   92.476   3.3335  112.201   8.0507  112.656   11.274  111.728   11.500   92.333   4.6908   91.923   4.8073 0.4095154 6.716677 
1 1 1   11    3   16 o   14.365   5.7697   1.3130   3.3068  -2.5287   4.1005   8.4583   5.5923   12.504   5.6964   25.065   7.7533 -12.56091 9.620969 
1 1 1   11    3   17 o   16.801   6.2318   2.9669   3.6377   2.5891   5.1294   3.3492   5.1598   18.272   7.2364   19.040   7.3398 -0.7685413 10.30716 
1 1 1   11    3   18 o   91.170   3.3974  109.515   8.0891  113.120   11.545  106.039   11.337   92.125   4.8156   89.160   4.8875 2.964622 6.861290 
1 1 1   11    3   19 o   64.361   5.3160   55.910   8.8552   55.910   8.8552   0.0000   0.0000   64.361   5.3160  ?   ?  0.000000 5.316024 
1 1 1   11    3   20 o   59.969   3.7552   47.902   5.8513   47.570   7.9304   48.299   8.6688   59.241   5.1781   59.493   5.6473 -0.2517967 7.661870 
1 1 1   11    3   21 f   99.083   8.3014  141.457   21.283   0.0000   0.0000  141.457   21.283  ?   ?    99.083   8.3014 0.000000 8.301439 
1 1 1   11    3   23 o   11.766   5.2652  -1.0867   3.3252  -1.1457   4.3961  -1.0078   5.0834   13.602   6.0727   14.743   6.5600 -1.141216 8.939284 
1 1 1   11    3   24 o   22.104   6.6474   7.2224   4.1490   5.9062   5.9762   8.4470   5.7648   21.176   7.9611   23.735   7.9247 -2.559057 11.23301 
1 1 1   11    3   25 o   17.526   6.5662   3.8611   4.0586   6.6952   6.3707   1.9251   5.2654   21.790   8.2142   16.823   7.0702 4.966906 10.83794 
1 1 1   11    3   26 o   29.389   6.4403   13.103   4.8064   13.697   6.9490   12.558   6.6551   28.658   8.5993   27.560   8.4470 1.097588 12.05401 
1 1 1   11    4    0 o  224.805   3.6667  661.405   21.526  655.153   30.305  667.772   30.583  223.483   5.1925  225.626   5.1903 -2.142532 7.341735 
1 1 1   11    4    1 o  100.841   2.9854  132.992   7.8621  140.085   11.441  126.646   10.822  103.413   4.2364   98.329   4.2144 5.083710 5.975631 
1 1 1   11    4    2 o   42.198   3.8475   23.508   4.1934   23.931   5.9673   23.095   5.8942   42.337   5.5293   41.572   5.5690 0.7642441 7.847732 
1 1 1   11    4    3 o  103.335   3.0706  139.691   8.2864  133.497   11.583  146.183   11.859  100.919   4.3950  105.614   4.2997 -4.694763 6.148478 
1 1 1   11    4    4 o   78.842   3.1429   81.336   6.4711   81.467   9.2620   81.212   9.0449   78.688   4.5262   78.577   4.4257 0.1106567 6.330366 
1 1 1   11    4    7 o  104.536   3.0619  143.022   8.3589  135.836   11.583  150.830   12.075  101.755   4.3589  107.229   4.3118 -5.474396 6.131251 
1 1 1   11    4    8 o  110.586   3.1296  160.101   9.0383  148.480   12.490  172.877   13.096  106.350   4.4970  114.772   4.3692 -8.422234 6.270011 
1 1 1   11    4    9 o  126.096   3.2103  208.218   10.572  203.843   14.793  212.783   15.113  124.585   4.5468  127.288   4.5465 -2.702789 6.429953 
1 1 1   11    4   10 o  119.974   3.1957  188.513   10.013  177.363   13.828  200.801   14.517  116.193   4.5571  123.642   4.4960 -7.449020 6.401663 
1 1 1   11    4   11 o   62.067   5.0072   51.013   8.0471   0.0000   0.0000   51.013   8.0471  ?   ?    62.067   5.0072 0.000000 5.007159 
1 1 1   11    4   12 o   84.715   3.3007   94.044   7.3022   94.289   10.359   93.801   10.295   84.541   4.7106   84.324   4.6936 0.2166367 6.649838 
1 1 1   11    4   13 o  103.855   3.2101  141.363   8.7064  144.967   12.349  137.802   12.277  104.982   4.5043  102.340   4.5934 2.642067 6.433353 
1 1 1   11    4   14 o  122.255   3.2736  196.027   10.452  202.777   14.903  189.495   14.661  124.076   4.5994  119.925   4.6813 4.151093 6.562671 
1 1 1   11    4   15 o   66.823   3.6089   58.825   6.2746   59.190   8.6848   58.426   9.0753   66.759   5.0182   66.262   5.2885 0.4964218 7.290396 
1 1 1   11    4   16 o   44.114   4.3211   25.907   4.9141   27.286   6.8522   24.447   7.0514   44.903   5.9929   42.303   6.5981 2.599792 8.913481 
1 1 1   11    4   17 o  116.669   4.8259  180.566   14.704   0.0000   0.0000  180.566   14.704  ?   ?   116.669   4.8259 0.000000 4.825917 
1 1 1   11    4   18 o   84.789   3.4563   94.862   7.6531   97.472   10.914   92.337   10.735   85.361   4.9166   83.053   4.9721 2.308548 6.992495 
1 1 1   11    4   19 o   38.034   4.5521   19.559   4.4316   12.722   5.8631   28.670   6.7684   29.771   7.5346   45.725   5.7984 -15.95410 9.507478 
1 1 1   11    4   20 o   38.559   10.658   22.994   11.091   0.0000   0.0000   22.994   11.091  ?   ?    38.559   10.658 0.000000 10.65806 
1 1 1   11    4   22 o   99.176   3.4675  131.348   8.9807  122.131   12.268  141.989   13.182   94.401   4.9942  101.946   4.9513 -7.544601 7.032590 
1 1 1   11    4   23 f   25.157   6.3756   9.3224   4.1940   9.1953   5.9167   9.4507   5.9459   24.754   8.0167   25.043   8.0287 -0.2896252 11.34581 
1 1 1   11    4   24 o   51.017   4.4722   36.011   5.8983   42.767   8.9085   30.737   7.8704   54.090   6.4328   45.466   6.8404 8.623600 9.389987 
1 1 1   11    4   25 o   25.560   6.5675   9.9773   4.4074   12.599   6.3728   7.5739   6.1022   27.825   8.2082   22.452   8.1124 5.373779 11.54058 
1 1 1   11    5    0 o  294.385   4.3242  1135.62   33.244  1127.67   46.789  1143.73   47.243  292.834   6.1182  294.907   6.1342 -2.072845 8.663764 
1 1 1   11    5    1 o   86.505   3.0207   97.888   6.8240  105.328   10.006   91.420   9.3302   89.652   4.2739   83.412   4.2978 6.239555 6.061118 
1 1 1   11    5    2 o  130.534   3.0739  222.924   10.479  228.921   15.103  217.358   14.550  132.146   4.3765  128.771   4.3267 3.375015 6.154175 
1 1 1   11    5    3 o   39.710   4.0577   20.878   4.1489   19.330   5.7856   22.517   5.9530   37.864   6.0549   40.994   5.7161 -3.129749 8.326813 
1 1 1   11    5    6 o  108.800   3.1335  154.947   8.9034  157.329   12.849  152.746   12.349  109.494   4.4934  107.900   4.3824 1.593781 6.276640 
1 1 1   11    5    7 o   92.244   3.1561  111.399   7.6029  113.462   10.892  109.439   10.618   92.969   4.4862   91.310   4.4526 1.659508 6.320690 
1 1 1   11    5    8 o  141.531   4.5803  263.082   16.929   0.0000   0.0000  263.082   16.929  ?   ?   141.531   4.5803 0.000000 4.580272 
1 1 1   11    5    9 o  177.497   3.4580  412.821   16.029  412.536   22.630  413.108   22.707  177.128   4.8922  177.247   4.9056 -0.1192169 6.928073 
1 1 1   11    5   10 o  119.934   3.2137  188.414   10.066  179.491   13.931  198.161   14.560  116.873   4.5642  122.805   4.5400 -5.931984 6.437628 
1 1 1   11    5   11 o   77.992   3.2584   79.697   6.6366   78.965   9.2931   80.459   9.4808   77.364   4.6208   78.087   4.6706 -0.7226868 6.570070 
1 1 1   11    5   12 f   89.567   3.2332  105.134   7.5626  115.627   11.024   95.808   10.394   93.770   4.5019   85.205   4.6891 8.565140 6.500346 
1 1 1   11    5   13 o   84.317   3.3200   93.235   7.3106  104.881   10.490   82.236   10.194   89.153   4.5203   78.824   4.9777 10.32900 6.723892 
1 1 1   11    5   14 f  109.029   3.2787  155.951   9.3356  154.151   13.053  157.836   13.357  108.148   4.6217  109.421   4.6743 -1.273323 6.573373 
1 1 1   11    5   15 o   23.636   6.2258   7.7071   3.8964   14.747   5.8432   2.0710   5.2284   32.591   7.0687   17.966   7.2413 14.62568 10.11944 
1 1 1   11    5   16 o   95.247   3.3668  119.291   8.3746  113.823   11.593  125.259   12.111   92.584   4.8111   97.261   4.7682 -4.676781 6.773716 
1 1 1   11    5   17 o   49.948   4.0517   33.211   5.2395   34.560   7.1863   31.679   7.6555   50.554   5.5336   48.153   6.2341 2.401520 8.335772 
1 1 1   11    5   18 o   52.769   3.8700   37.081   5.2960   39.585   7.3642   34.399   7.6218   54.091   5.2806   50.158   5.9337 3.932995 7.943089 
1 1 1   11    5   19 o  125.111   7.5712  218.671   24.621   0.0000   0.0000  218.671   24.621  ?   ?   125.111   7.5712 0.000000 7.571168 
1 1 1   11    5   21 o   12.915   5.4828   0.3520   3.2182   5.3039   4.1879  -6.7895   5.0293   19.845   6.7538   11.680   5.6177 8.164985 8.784829 
1 1 1   11    5   22 o   83.858   3.6210   94.314   7.9300   94.121   11.086   94.517   11.348   82.514   5.1705   82.583   5.2898 -0.6809998E-01 7.397032 
1 1 1   11    5   23 o   43.526   4.6987   26.301   5.2562   29.143   7.8357   23.975   7.0873   44.349   6.9975   40.143   7.0159 4.205910 9.909004 
1 1 1   11    5   24 o   11.309   5.3204  -3.5500   4.0342  -5.0801   6.1703  -2.4076   5.3316   13.823   6.5265   13.990   6.4194 -0.1672773 9.154466 
1 1 1   11    5   25 o   65.173   4.1223   58.607   6.9801   58.006   9.6636   59.263   10.093   63.072   5.9368   63.503   6.1636 -0.4312172 8.557735 
1 1 1   11    6    0 o  155.585   4.5300  317.457   18.406   0.0000   0.0000  317.457   18.406  ?   ?   155.585   4.5300 0.000000 4.530035 
1 1 1   11    6    1 f   33.295   4.3356   14.777   3.6804   12.756   5.1797   16.837   5.2303   30.523   6.6833   35.314   5.8780 -4.790993 8.900379 
1 1 1   11    6    2 o  155.494   3.2107  316.451   13.038  329.105   18.984  305.154   17.937  158.380   4.5898  152.522   4.5032 5.858551 6.430014 
1 1 1   11    6    3 o   29.334   5.2056   11.639   3.8418   10.506   5.2816   12.913   5.5984   27.691   7.2267   30.662   7.1269 -2.971006 10.14976 
1 1 1   11    6    5 o  134.747   3.1395  237.672   11.048  238.200   15.675  237.150   15.574  134.728   4.4550  134.433   4.4360 0.2943726 6.286907 
1 1 1   11    6    6 o  127.476   3.1280  212.745   10.413  206.430   14.499  219.473   14.965  125.406   4.4272  129.306   4.4317 -3.900276 6.264183 
1 1 1   11    6    7 o  126.048   3.1542  208.038   10.383  208.387   14.701  207.691   14.666  125.978   4.4686  125.768   4.4653 0.2100372 6.317218 
1 1 1   11    6    8 o   60.626   3.4399   48.313   5.4238   48.373   7.5777   48.250   7.7668   60.469   4.8391   60.370   4.9705 0.9865570E-01 6.937046 
1 1 1   11    6    9 o  147.882   3.2745  286.491   12.646  278.603   17.526  295.057   18.265  145.600   4.6093  149.825   4.6680 -4.225327 6.560204 
1 1 1   11    6   10 o  129.319   3.2131  219.091   10.851  210.475   14.982  228.599   15.738  126.545   4.5335  131.874   4.5698 -5.329094 6.437085 
1 1 1   11    6   11 o   58.156   3.6285   44.532   5.4833   47.821   7.5979   40.958   7.9212   60.077   4.8850   55.446   5.5448 4.630802 7.389772 
1 1 1   11    6   12 o  102.258   3.2284  137.087   8.6214  151.579   12.653  124.528   11.779  107.323   4.5144   97.256   4.6377 10.06751 6.472073 
1 1 1   11    6   13 o  105.114   3.2506  144.929   8.9231  145.165   12.381  144.675   12.872  104.979   4.5161  104.763   4.7047 0.2160187 6.521450 
1 1 1   11    6   14 o   31.745   5.3621   13.697   4.2870   12.510   5.6155   15.354   6.6372   29.984   7.2509   33.160   7.7957 -3.175840 10.64654 
1 1 1   11    6   15 f   82.398   3.4704   89.273   7.4677   93.434   10.649   85.248   10.475   83.875   4.8828   80.061   5.0356 3.813858 7.014231 
1 1 1   11    6   16 o   27.141   5.9194   10.229   4.0775   12.140   5.6933   8.2161   5.8426   29.350   7.4230   24.720   7.9622 4.629766 10.88565 
1 1 1   11    6   17 o   59.304   3.7127   46.683   5.7211   47.532   8.0970   45.837   8.0847   59.358   5.2784   58.248   5.3755 1.110229 7.533784 
1 1 1   11    6   18 o  107.930   8.2614  164.268   23.109   0.0000   0.0000  164.268   23.109  ?   ?   107.930   8.2614 0.000000 8.261381 
1 1 1   11    6   20 f   13.643   6.1216  -1.5626   4.5274  -1.5626   4.5274   0.0000   0.0000   13.643   6.1216  ?   ?  0.000000 6.121633 
1 1 1   11    6   21 o   96.968   3.5186  125.716   8.9102  128.742   12.681  122.766   12.522   96.841   5.0316   94.505   5.0925 2.335831 7.158957 
1 1 1   11    6   23 o   50.584   4.4733   35.438   5.8483   35.769   8.4966   35.139   8.0621   49.069   6.8143   48.912   6.4704 0.1571770 9.396861 
1 1 1   11    6   24 o   42.284   4.9841   25.379   5.3980   32.509   7.7606   18.696   7.5132   46.652   6.5504   33.680   8.5321 12.97225 10.75661 
1 1 1   11    7    0 o  131.872   3.0696  227.574   10.571  246.311   15.721  212.110   14.283  137.037   4.3930  127.179   4.3003 9.857590 6.147408 
1 1 1   11    7    1 o   28.222   4.8870   10.755   3.4714   7.3947   4.8686   14.230   4.9511   23.621   7.2224   32.355   6.0829 -8.733690 9.442668 
1 1 1   11    7    2 o  120.017   3.1142  188.523   9.7607  171.991   13.183  208.586   14.522  114.499   4.4086  126.093   4.4100 -11.59375 6.235737 
1 1 1   11    7    4 o   29.938   5.1338   12.110   3.8693   15.417   5.5627   9.0111   5.3857   33.608   6.5734   25.828   7.5250 7.780718 9.991778 
1 1 1   11    7    5 f  126.392   3.1328  209.157   10.341  206.156   14.503  212.260   14.748  125.314   4.4316  127.155   4.4413 -1.840103 6.274107 
1 1 1   11    7    6 o  183.435   3.4504  440.850   16.529  435.529   23.172  446.362   23.584  182.021   4.8748  184.264   4.9010 -2.243134 6.912529 
1 1 1   11    7    7 o  191.738   3.5421  481.824   17.736  477.258   24.861  486.556   25.311  190.480   4.9977  192.315   5.0397 -1.834778 7.097559 
1 1 1   11    7    8 f   18.917   6.2269   4.5237   3.5637   0.6423   4.5565   10.638   5.7190   15.805   6.6054   27.853   7.6349 -12.04813 10.09574 
1 1 1   11    7    9 o  104.136   3.1661  142.058   8.6103  136.365   11.815  148.508   12.574  101.870   4.4410  106.295   4.5298 -4.425400 6.343624 
1 1 1   11    7   10 o   90.217   3.2708  106.668   7.7060  122.778   11.250   92.425   10.577   96.638   4.4576   83.655   4.8626 12.98362 6.596565 
1 1 1   11    7   11 o   51.807   3.6966   35.405   4.9685   34.598   6.6931   36.396   7.4154   50.976   5.0959   52.211   5.5223 -1.234879 7.514235 
1 1 1   11    7   12 o   58.135   3.6178   44.545   5.4653   43.470   7.6433   45.670   7.8178   57.146   5.1778   58.588   5.1623 -1.442520 7.311509 
1 1 1   11    7   13 o   45.865   4.1650   27.918   4.9344   32.624   7.0435   23.383   6.9148   49.321   5.5658   41.401   6.6184 7.919296 8.647592 
1 1 1   11    7   14 o  144.136   3.4042  273.038   12.814  279.975   18.355  266.444   17.897  145.480   4.8313  141.922   4.8287 3.557922 6.830654 
1 1 1   11    7   15 o   38.038   4.9073   19.508   4.7611   24.571   6.7299   14.436   6.7367   42.387   6.2687   31.933   8.0736 10.45434 10.22149 
1 1 1   11    7   16 o   35.992   4.9406   17.578   4.5213   13.884   6.1920   21.797   6.6172   31.219   7.6538   39.622   6.6292 -8.403149 10.12557 
1 1 1   11    7   18 o   26.271   6.5450   9.8477   4.4738   7.9392   5.4481   13.799   7.8396   23.886   7.6882   30.573   9.1246 -6.686663 11.93178 
1 1 1   11    7   19 o   25.261   5.8878   9.0963   3.8124   11.524   5.2585   6.4065   5.5352   28.104   7.1481   22.008   7.7512 6.095451 10.54404 
1 1 1   11    7   20 o   14.417   5.9708   1.1201   3.6750   11.251   5.3768  -7.7618   5.0344   27.521   7.3444   11.283   5.4735 16.23874 9.159693 
1 1 1   11    7   21 o   91.188   3.6057  111.610   8.5866  125.335   12.663   99.929   11.683   95.222   5.1109   84.822   5.3006 10.40016 7.363259 
1 1 1   11    7   22 o   21.161   6.7415   6.5631   4.1972   8.0409   5.8695   5.0168   6.0041   23.240   7.9938   20.306   7.8922 2.934494 11.23332 
1 1 1   11    7   23 o   65.017   5.9564   61.356   10.001   0.0000   0.0000   61.356   10.001  ?   ?    65.017   5.9564 0.000000 5.956352 
1 1 1   11    7   24 o   24.309   7.1805   9.2855   4.8740   10.125   6.8007   8.3993   6.9890   24.899   8.6022   23.275   8.6368 1.624336 12.18987 
1 1 1   11    8    0 o   75.083   3.0772   73.786   6.0339   70.492   8.4126   77.275   8.6592   73.165   4.4237   76.627   4.3450 -3.462494 6.200653 
1 1 1   11    8    3 f  128.650   3.1171  216.689   10.473  207.949   14.433  226.407   15.219  125.864   4.3910  131.324   4.4375 -5.459969 6.242817 
1 1 1   11    8    4 o   63.700   3.3220   53.291   5.5070   53.573   7.6358   52.986   7.9500   63.698   4.6217   63.311   4.8451 0.3871841 6.695923 
1 1 1   11    8    5 o   87.544   3.1461  100.362   7.1927  108.129   10.376   93.177   9.9794   90.746   4.3784   84.097   4.5610 6.648811 6.322415 
1 1 1   11    8    6 o  149.106   3.2716  291.242   12.739  310.973   18.604  273.820   17.481  153.826   4.6310  144.344   4.6374 9.482544 6.553788 
1 1 1   11    8    7 o   98.370   3.1790  126.753   8.1667  134.537   11.693  119.341   11.411  101.196   4.4247   95.288   4.5854 5.907867 6.372110 
1 1 1   11    8    8 o   54.602   3.7159   39.284   5.2671   44.587   7.3551   33.702   7.5461   58.005   4.9013   50.192   5.8677 7.813011 7.645489 
1 1 1   11    8    9 o  119.514   3.1993  187.179   9.9854  185.223   13.882  189.277   14.373  118.685   4.4789  119.956   4.5882 -1.271042 6.411884 
1 1 1   11    8   10 o   43.555   4.1303   25.154   4.6419   26.929   6.3388   23.101   6.8163   44.822   5.5328   41.239   6.5480 3.582367 8.572489 
1 1 1   11    8   11 o   60.459   3.6511   48.175   5.7378   48.653   7.9370   47.652   8.3043   60.503   5.0700   59.808   5.3742 0.6950989 7.388307 
1 1 1   11    8   12 o   47.085   4.1362   29.405   5.0345   26.444   6.7513   33.114   7.5562   44.241   5.9981   49.603   5.9520 -5.361919 8.450072 
1 1 1   11    8   13 o   49.394   4.0740   32.363   5.2083   29.582   7.0656   35.671   7.7074   46.797   5.9135   51.471   5.8370 -4.674850 8.309073 
1 1 1   11    8   14 o   95.104   3.3580  119.004   8.3401  117.891   11.492  120.243   12.123   94.327   4.6650   95.073   4.8994 -0.7457428 6.765092 
1 1 1   11    8   15 o   64.470   3.5512   55.019   5.9559   68.734   8.8835   43.820   8.0273   71.707   4.7710   56.965   5.4629 14.74185 7.253014 
1 1 1   11    8   17 o  114.418   3.4149  173.349   10.204  174.027   14.213  172.627   14.658  113.887   4.7787  113.315   4.9534 0.5723190 6.882724 
1 1 1   11    8   18 o   53.838   3.9102   38.879   5.4602   39.217   7.2986   38.449   8.2286   53.493   5.2940   52.560   6.1087 0.9332314 8.083463 
1 1 1   11    8   19 f   14.417   5.8358   1.4823   3.4116   1.7688   4.4762   1.0851   5.2698   16.196   6.6359   16.635   7.0365 -0.4398441 9.671957 
1 1 1   11    8   20 o   54.195   4.1795   39.957   5.8697   38.425   8.1018   41.648   8.5156   52.010   6.0796   54.130   6.1321 -2.120594 8.635069 
1 1 1   11    8   21 o   32.897   8.4488   17.120   7.2964   0.0000   0.0000   17.120   7.2964  ?   ?    32.897   8.4488 0.000000 8.448787 
1 1 1   11    8   22 o   48.884   4.7829   33.491   6.0278   32.409   8.4621   34.605   8.5885   46.153   7.2606   47.867   7.0844 -1.714546 10.14417 
1 1 1   11    8   23 o   43.924   7.2527   29.769   8.0291   0.0000   0.0000   29.769   8.0291  ?   ?    43.924   7.2527 0.000000 7.252737 
1 1 1   11    9    2 o  121.716   3.1278  193.986   9.9422  190.209   13.797  198.068   14.340  120.364   4.3891  122.812   4.4711 -2.448776 6.265427 
1 1 1   11    9    3 o   96.147   3.0786  121.044   7.7300  113.048   10.470  130.626   11.461   92.792   4.3206   99.736   4.4002 -6.943283 6.166748 
1 1 1   11    9    4 o   91.667   3.1044  110.040   7.4316  124.207   10.890   97.692   10.167   97.262   4.2874   86.113   4.5369 11.14941 6.242208 
1 1 1   11    9    5 o   67.645   3.3139   59.953   5.8543   58.717   8.1517   61.269   8.4130   66.666   4.7126   68.098   4.7606 -1.432480 6.698594 
1 1 1   11    9    6 o   90.081   3.1622  106.298   7.4391  118.040   10.724   95.407   10.328   94.793   4.3320   85.055   4.6676 9.737389 6.368082 
1 1 1   11    9    7 o   40.866   4.2060   22.165   4.4247   21.204   6.2058   23.159   6.3106   39.584   6.2074   41.449   6.0048 -1.865482 8.636467 
1 1 1   11    9    8 o  135.294   3.2503  239.929   11.484  240.563   16.095  239.271   16.391  135.224   4.5577  134.839   4.6548 0.3850708 6.514602 
1 1 1   11    9    9 o   71.251   3.3891   66.593   6.3063   74.288   9.2188   59.825   8.6456   74.948   4.7343   67.181   4.9630 7.766945 6.858936 
1 1 1   11    9   10 o   41.285   4.3991   22.692   4.6700   28.799   7.0038   17.804   6.2663   46.247   5.9361   35.976   6.9209 10.27056 9.117866 
1 1 1   11    9   11 o  194.397   3.6665  496.692   18.614  522.324   27.053  473.649   25.650  198.688   5.2137  189.214   5.1909 9.473465 7.357225 
1 1 1   11    9   12 o   92.962   3.3602  113.559   8.1577  108.052   11.091  120.048   12.041   90.285   4.7205   95.134   4.8626 -4.849289 6.777028 
1 1 1   11    9   13 o   42.710   4.2559   24.341   4.6837   26.825   6.5151   21.683   6.7381   44.488   5.7417   39.639   6.7510 4.848766 8.862452 
1 1 1   11    9   14 o   58.204   3.7362   44.938   5.6490   48.393   7.8915   41.308   8.0900   60.020   5.0824   55.220   5.6915 4.799809 7.630447 
1 1 1   11    9   16 o   38.010   4.4728   19.557   4.3549   22.620   6.2845   16.728   6.0403   40.324   6.1636   34.272   6.9858 6.052322 9.316166 
1 1 1   11    9   17 o   97.646   3.4374  126.586   8.7655  128.379   12.229  124.690   12.571   97.575   4.7989   95.892   5.0376 1.682785 6.957535 
1 1 1   11    9   18 o   57.625   3.9216   44.695   5.8664   51.817   8.0342   36.562   8.5860   61.481   5.0485   50.693   6.6456 10.78747 8.345759 
1 1 1   11    9   19 o   39.239   4.9512   21.380   4.9608   30.746   7.2851   13.282   6.7739   46.466   6.1551   29.350   8.4072 17.11569 10.41945 
1 1 1   11    9   20 o   80.172   3.7060   86.610   7.7593   94.103   11.335   80.002   10.644   82.100   5.3151   75.571   5.4296 6.529114 7.598071 
1 1 1   11    9   21 o   38.283   7.9624   23.007   7.7012   23.007   7.7012   0.0000   0.0000   38.283   7.9624  ?   ?  0.000000 7.962415 
1 1 1   11    9   22 o   28.674   7.0169   12.805   5.2116   16.794   7.4155   8.9116   7.3260   31.645   8.7021   23.850   8.8441 7.794603 12.40745 
1 1 1   11   10    0 o   89.037   3.0734  103.805   7.1464  110.584   10.221   97.322   9.9957   91.779   4.2644   85.964   4.4679 5.815399 6.176336 
1 1 1   11   10    1 f  106.934   3.0607  149.732   8.5472  152.227   12.067  147.220   12.108  107.675   4.2914  105.878   4.3790 1.797684 6.131220 
1 1 1   11   10    2 o   82.942   3.1040   90.094   6.7235   95.900   9.5627   84.418   9.4550   85.351   4.3041   80.026   4.5429 5.324745 6.258029 
1 1 1   11   10    3 o  114.407   3.1134  171.429   9.3021  160.402   12.692  184.227   13.673  110.500   4.3981  118.419   4.4213 -7.918465 6.236339 
1 1 1   11   10    4 o  135.406   3.1898  240.196   11.280  238.039   15.738  242.475   16.175  134.583   4.4777  135.815   4.5605 -1.231857 6.391277 
1 1 1   11   10    5 o   97.364   3.1582  124.197   8.0305  127.370   11.232  120.880   11.485   98.451   4.3688   95.878   4.5870 2.572388 6.334574 
1 1 1   11   10    6 o   60.059   3.4115   47.444   5.3287   47.161   7.4790   47.735   7.5941   59.660   4.8421   60.016   4.8877 -0.3563919 6.880033 
1 1 1   11   10    7 o  219.930   3.7611  634.996   21.602  648.830   30.871  621.723   30.238  221.713   5.3318  217.031   5.3351 4.682312 7.542617 
1 1 1   11   10    8 o   24.948   5.4519   8.5420   3.4529   10.902   4.7425   5.8794   5.0371   28.092   6.5799   21.763   7.4070 6.329679 9.907475 
1 1 1   11   10    9 o  146.153   3.3534  280.336   12.799  288.692   18.231  272.214   17.974  147.950   4.7184  143.643   4.7914 4.306686 6.724658 
1 1 1   11   10   10 o  106.869   3.2851  149.950   9.1683  161.257   12.957  138.611   12.975  110.563   4.4873  102.419   4.8511 8.144409 6.608273 
1 1 1   11   10   11 o   83.456   3.3506   91.539   7.3025   90.204   9.8642   93.159   10.862   82.486   4.5975   83.718   4.9910 -1.232796 6.785820 
1 1 1   11   10   12 o   89.166   3.3168  104.615   7.7234  110.164   10.745   98.683   11.110   91.204   4.5112   86.058   4.9643 5.145790 6.707823 
1 1 1   11   10   13 o   32.715   5.0469   14.594   4.1731   13.015   5.2502   17.303   6.8773   30.410   6.7834   34.879   7.7514 -4.468369 10.30040 
1 1 1   11   10   15 o   95.720   3.3555  121.245   8.3880  124.669   11.788  117.732   11.939   96.461   4.6793   93.505   4.9062 2.956345 6.779861 
1 1 1   11   10   16 o   14.887   5.7620   2.0877   3.1900   2.4137   4.4354   1.7384   4.5914   16.896   6.7171   16.446   6.7275 0.4500275 9.506812 
1 1 1   11   10   17 o   81.378   3.4690   88.254   7.3722   96.076   10.398   80.349   10.454   84.046   4.7570   76.493   5.2652 7.552719 7.095848 
1 1 1   11   10   18 o   69.441   3.7221   64.883   6.7254   66.940   9.3251   62.654   9.7088   69.598   5.1674   67.003   5.5998 2.594414 7.619746 
1 1 1   11   10   19 o   58.233   4.0343   46.122   6.0974   61.019   9.2109   34.503   8.1349   66.022   5.3892   48.756   6.5551 17.26648 8.486045 
1 1 1   11   10   21 o   20.989   7.1199   6.6050   4.6540   8.5577   6.8754   4.9535   6.3228   23.462   8.5905   20.059   8.0057 3.402876 11.74259 
1 1 1   11   10   22 o   44.776   7.4953   31.485   8.4547   0.0000   0.0000   31.485   8.4547  ?   ?    44.776   7.4953 0.000000 7.495250 
1 1 1   11   11    0 f   67.596   3.1814   59.854   5.6160   59.799   7.7092   59.916   8.1979   67.324   4.4091   67.344   4.6906 -0.2017975E-01 6.437521 
1 1 1   11   11    1 o  200.635   3.5550  527.782   18.627  532.563   26.275  522.951   26.411  201.141   5.0020  199.294   5.0745 1.846649 7.125352 
1 1 1   11   11    2 o   57.898   3.4820   44.104   5.2404   46.020   7.1312   41.856   7.7267   58.974   4.6684   56.107   5.3377 2.867062 7.091195 
1 1 1   11   11    3 o  106.112   3.1398  147.520   8.7009  150.572   12.208  144.370   12.404  107.037   4.3674  104.783   4.5330 2.253700 6.294593 
1 1 1   11   11    4 o   29.547   5.2343   11.845   3.8912   14.803   5.3050   8.3996   5.7248   32.887   6.4073   25.155   7.8551 7.731415 10.13686 
1 1 1   11   11    5 o   37.616   4.4270   18.864   4.2656   18.021   5.8136   19.848   6.2781   36.367   6.3526   38.168   6.5333 -1.801914 9.112597 
1 1 1   11   11    6 o   37.516   4.4652   18.783   4.2888   22.246   5.7443   14.421   6.4469   40.658   5.5554   32.212   7.7565 8.446079 9.540778 
1 1 1   11   11    7 o   32.334   4.9550   14.108   4.0507   12.186   5.1217   17.318   6.6192   29.679   6.7594   35.364   7.4047 -5.685179 10.02587 
1 1 1   11   11    8 f   40.119   4.3991   21.458   4.5334   20.707   5.9379   22.509   7.0195   39.055   6.0149   40.539   6.8762 -1.483593 9.135665 
1 1 1   11   11    9 o  126.066   3.3520  208.779   11.036  215.965   15.360  201.111   15.866  127.877   4.5994  123.298   4.9275 4.579018 6.740467 
1 1 1   11   11   10 o   85.950   3.4190   97.161   7.6743  101.166   10.674   92.876   11.041   87.304   4.6990   83.523   5.0862 3.781006 6.924615 
1 1 1   11   11   11 f   74.960   3.4897   74.034   6.8313   85.497   9.8278   63.317   9.5024   80.126   4.7175   68.718   5.3369 11.40769 7.122997 
1 1 1   11   11   13 o   37.546   5.2483   19.275   5.0053   20.690   6.3647   16.980   8.1032   38.468   6.5716   34.013   8.9875 4.454235 11.13376 
1 1 1   11   11   14 o   20.310   6.0854   5.7161   3.4819   2.3083   4.6524   10.055   5.2498   17.137   6.8576   26.462   7.3397 -9.325344 10.04483 
1 1 1   11   11   15 o   52.109   4.0009   36.470   5.4030   41.427   7.4322   30.914   7.8685   55.033   5.2344   46.832   6.6179 8.200489 8.437733 
1 1 1   11   11   16 o   65.657   3.6730   57.771   6.2728   72.273   9.0463   44.341   8.7056   72.830   4.7828   56.277   6.0166 16.55296 7.686024 
1 1 1   11   11   17 o   13.814   5.8552   0.5663   3.6613   2.6385   4.9613  -1.9121   5.4257   17.480   7.0509   14.684   6.6349 2.796114 9.681794 
1 1 1   11   11   18 o   69.060   3.8362   64.561   6.8914   68.645   9.8836   60.697   9.6138   69.985   5.4508   65.608   5.6666 4.376244 7.862676 
1 1 1   11   11   19 o   13.026   5.7941  -0.7568   3.9622   4.2326   5.4927  -6.1698   5.7211   19.111   7.5138   12.784   6.1067 6.327052 9.682392 
1 1 1   11   11   20 o   27.534   6.8320   11.725   4.8892   14.987   7.3373   9.1203   6.5571   29.810   8.8114   23.973   8.4372 5.836018 12.19946 
1 1 1   11   11   21 o   42.755   5.4386   26.527   5.9351   34.820   8.7512   19.464   8.0764   47.281   7.3242   33.614   9.0148 13.66743 11.61506 
1 1 1   11   12    0 o   57.394   5.1064   43.736   7.5738   0.0000   0.0000   43.736   7.5738  ?   ?    57.394   5.1064 0.000000 5.106362 
1 1 1   11   12    1 o  127.341   3.1516  212.492   10.481  227.348   15.066  198.561   14.590  131.499   4.3871  122.861   4.5472 8.638382 6.318538 
1 1 1   11   12    2 o   79.198   3.1914   82.214   6.6007   88.008   9.2725   76.261   9.3982   81.694   4.3620   75.956   4.7620 5.738083 6.457885 
1 1 1   11   12    3 o  101.704   3.1804  135.603   8.4472  151.970   12.154  120.310   11.749  107.486   4.3299   95.573   4.7071 11.91320 6.395707 
1 1 1   11   12    4 o   51.576   3.7023   35.110   4.9535   35.882   6.7157   34.188   7.3358   51.915   5.0159   50.529   5.6562 1.385418 7.559901 
1 1 1   11   12    5 o   95.145   3.1844  118.740   7.9125  116.319   10.812  121.533   11.611   93.977   4.4053   96.017   4.6305 -2.039986 6.391221 
1 1 1   11   12    6 o  102.571   3.2579  138.066   8.7270  149.302   12.369  126.930   12.315  106.433   4.4501   98.059   4.8088 8.373924 6.551971 
1 1 1   11   12    7 o   36.823   4.6130   18.173   4.3387   16.654   5.6664   20.326   6.7454   34.805   6.4722   38.410   6.9817 -3.605175 9.520144 
1 1 1   11   12    8 o  118.041   3.3095  183.110   10.202  195.617   14.391  170.472   14.466  121.668   4.5290  113.470   4.8816 8.197525 6.659009 
1 1 1   11   12    9 o   36.956   4.4959   18.333   4.2497   15.893   5.3830   22.369   6.9237   33.927   6.3077   40.251   6.8310 -6.323551 9.297820 
1 1 1   11   12   10 o  109.757   3.3438  158.734   9.5845  157.720   13.206  159.862   13.932  108.950   4.6414  109.593   4.8679 -0.6425858 6.725976 
1 1 1   11   12   12 o   31.724   5.2126   13.859   4.1685   17.062   5.8460   10.545   5.9455   34.782   6.6788   27.140   7.9062 7.642277 10.34957 
1 1 1   11   12   13 o   10.767   4.9721  -2.4424   3.2708   2.5346   4.3180  -9.1425   5.0100   16.923   6.6594   10.837   5.3017 6.086482 8.512061 
1 1 1   11   12   14 o   37.302   4.6907   19.029   4.4685   18.358   6.0064   19.861   6.6869   35.850   6.6608   37.091   7.1626 -1.241703 9.781054 
1 1 1   11   12   15 o   42.048   4.4211   24.121   4.7821   23.732   6.3934   24.615   7.2050   40.904   6.1776   41.268   6.9311 -0.3638268 9.284586 
1 1 1   11   12   16 o   83.330   3.5998   93.095   7.8338  105.222   11.141   81.233   11.018   87.516   4.8942   76.308   5.5671 11.20710 7.412547 
1 1 1   11   12   17 o   15.515   6.1113   2.3239   3.6399  -0.4520   4.6225   6.8535   5.9049   14.373   6.3320   22.132   7.9828 -7.759010 10.18920 
1 1 1   11   12   18 o   34.465   5.9380   17.343   5.1516   32.546   8.1688   7.3043   6.6380   46.664   6.9123   22.570   8.4089 24.09381 10.88531 
1 1 1   11   12   19 o   18.383   6.7834   4.5461   4.2992   1.8621   6.3453   6.8238   5.8453   17.727   7.6162   21.532   7.9153 -3.805185 10.98446 
1 1 1   11   12   20 o   15.527   6.4439   1.8889   4.2936   2.5090   6.3288   1.3601   5.8441   18.036   7.6736   16.781   7.2596 1.255100 10.56341 
1 1 1   11   13    0 f   74.511   3.2554   72.807   6.3346   79.808   8.8292   65.381   9.0937   77.758   4.3656   70.234   4.9904 7.523994 6.630370 
1 1 1   11   13    1 o   26.952   5.3508   9.9284   3.6334   11.527   4.9049   7.9842   5.4087   28.883   6.6414   24.478   7.6338 4.405533 10.11843 
1 1 1   11   13    2 f   50.321   3.6347   33.428   4.7444   29.059   6.2190   39.512   7.3383   46.618   5.1967   54.439   5.2259 -7.820251 7.369902 
1 1 1   11   13    3 o  176.786   3.4649  410.354   15.997  416.050   22.421  404.447   22.831  177.547   4.8356  174.991   4.9959 2.555969 6.952836 
1 1 1   11   13    4 o   12.765   5.3619   0.3241   3.0257   1.2094   3.9562  -0.9234   4.6964   15.322   6.2537   14.709   6.4336 0.6124563 8.972140 
1 1 1   11   13    5 o   85.941   3.2834   96.998   7.3693   92.579   9.8535  102.607   11.101   83.626   4.5287   87.964   4.8512 -4.338058 6.636526 
1 1 1   11   13    6 o  130.420   3.3376  223.549   11.368  228.394   15.799  218.348   16.369  131.442   4.6025  128.421   4.8808 3.021164 6.708608 
1 1 1   11   13    7 o  162.730   3.4770  348.545   14.776  358.477   20.791  338.409   21.004  164.421   4.8421  159.652   5.0376 4.768677 6.987383 
1 1 1   11   13    8 o  124.884   3.3350  205.397   10.877  211.964   15.074  198.262   15.710  126.395   4.5666  122.082   4.9275 4.312485 6.718223 
1 1 1   11   13    9 f  125.661   4.9073  210.741   16.104  229.770   21.160  184.545   24.827  130.364   6.2152  115.045   8.3196 15.31895 10.38482 
1 1 1   11   13   11 o   34.401   5.0540   16.227   4.4052   19.297   6.0347   12.725   6.4452   37.068   6.4693   29.574   8.1047 7.493908 10.37003 
1 1 1   11   13   12 o   53.053   3.8381   37.673   5.2818   41.234   7.1115   33.291   7.8880   55.062   5.0001   48.838   6.3338 6.223396 8.069591 
1 1 1   11   13   13 o   60.932   3.6451   49.672   5.7737   53.035   7.9205   45.859   8.4342   62.374   4.9019   57.559   5.6853 4.815689 7.506719 
1 1 1   11   13   14 o   45.945   4.1573   28.656   4.9341   30.788   6.7344   26.185   7.2498   46.934   5.6053   42.632   6.7356 4.302052 8.762832 
1 1 1   11   13   15 o   11.251   5.0913  -1.4331   3.2085  -3.7908   4.0479   2.5512   5.2622   11.326   5.3286   17.673   7.2127 -6.347305 8.967577 
1 1 1   11   13   16 o   29.934   5.8317   12.993   4.3950   9.2085   6.0274   17.290   6.4222   24.618   8.0979   33.675   7.4957 -9.056816 11.03453 
1 1 1   11   13   17 o   29.761   6.2771   13.209   4.7251   23.936   6.9561   4.0196   6.4385   39.837   6.9384   19.589   7.9846 20.24831 10.57803 
1 1 1   11   13   18 o   26.971   6.7125   11.242   4.7092   19.701   7.2334   5.0181   6.2041   34.824   8.1055   19.994   7.9458 14.83062 11.35053 
1 1 1   11   13   19 o   31.473   6.5430   15.205   5.2024   19.715   7.7031   11.423   7.0543   34.126   8.6361   25.942   8.7658 8.183474 12.30538 
1 1 1   11   14    0 o  120.451   3.1777  190.360   9.9958  185.707   13.566  195.887   14.785  118.715   4.3756  121.856   4.6462 -3.140068 6.382235 
1 1 1   11   14    1 o  123.213   3.2387  199.274   10.421  195.454   14.055  203.940   15.532  121.753   4.4203  124.264   4.7862 -2.511467 6.515096 
1 1 1   11   14    2 o  113.220   3.2346  168.315   9.5641  160.454   12.784  178.309   14.414  110.276   4.4390  116.162   4.7513 -5.886017 6.502322 
1 1 1   11   14    3 o   44.194   4.0524   25.949   4.6249   28.510   6.0558   22.365   7.1643   46.117   5.1144   40.278   7.0689 5.839203 8.725021 
1 1 1   11   14    4 o   56.871   3.6313   42.743   5.3650   42.643   7.1162   42.873   8.1663   56.537   4.8671   56.496   5.6091 0.4107285E-01 7.426341 
1 1 1   11   14    5 o   84.735   3.2987   94.451   7.2995  104.411   10.148   83.771   10.508   88.842   4.3738   79.238   5.1050 9.603905 6.722404 
1 1 1   11   14    6 o   51.567   3.8633   35.316   5.1648   34.622   6.7109   36.325   8.0888   50.729   5.1364   51.668   6.1132 -0.9387894 7.984579 
1 1 1   11   14    7 o  115.511   3.3304  175.978   10.047  174.228   13.694  178.018   14.784  114.427   4.5826  115.510   4.9010 -1.082550 6.709703 
1 1 1   11   14    9 o   34.121   4.7150   15.860   4.0892   14.040   5.2619   18.636   6.4975   31.478   6.6112   36.192   7.1282 -4.713697 9.722070 
1 1 1   11   14   10 o   49.790   4.0718   33.268   5.2481   44.703   7.2196   20.454   7.6424   57.456   4.8570   37.437   8.0556 20.01907 9.406585 
1 1 1   11   14   11 o   16.213   5.9725   2.9941   3.3305  -0.3338   4.0836   9.6056   5.7558   13.858   6.0317   25.748   7.8488 -11.89003 9.898782 
1 1 1   11   14   12 o   44.554   4.3178   26.983   4.9609   31.291   6.7363   21.877   7.3333   47.435   5.5423   38.556   7.5532 8.879101 9.368464 
1 1 1   11   14   13 o   81.794   3.5597   89.553   7.6037  113.242   11.140   68.893   10.404   91.047   4.7014   70.204   5.7245 20.84292 7.407590 
1 1 1   11   14   14 o   16.856   6.1489   3.5156   3.5178   3.0151   4.5649   4.2476   5.5199   17.317   6.8367   19.388   7.5584 -2.070698 10.19167 
1 1 1   11   14   15 o   21.777   6.5991   7.0208   4.0776   7.6532   5.7761   6.3925   5.7571   22.799   7.9249   21.477   7.8613 1.322248 11.16265 
1 1 1   11   14   16 o   13.559   5.9718  -0.2920   4.1089   3.4628   5.8978  -3.8332   5.7276   18.645   7.6258   13.774   6.4349 4.870973 9.977973 
1 1 1   11   14   17 o   20.974   7.1553   6.6620   4.7006   1.0056   6.0849   15.033   7.4025   16.818   7.3403   29.613   8.8731 -12.79498 11.51576 
1 1 1   11   14   18 o   14.992   6.4318   1.0210   4.5133   0.9569   6.5246   1.0798   6.2498   17.116   7.5322   16.931   7.4132 0.1849861 10.56832 
1 1 1   11   15    0 o   27.293   7.8086   10.341   5.8469   0.0000   0.0000   10.341   5.8469  ?   ?    27.293   7.8086 0.000000 7.808566 
1 1 1   11   15    1 o  149.156   3.3728  292.599   13.138  274.073   17.335  317.596   20.137  143.909   4.6127  154.742   4.9830 -10.83344 6.790215 
1 1 1   11   15    2 o   60.961   3.5058   49.091   5.5578   49.161   7.4942   49.004   8.2848   60.711   4.7650   60.465   5.3002 0.2466545 7.127239 
1 1 1   11   15    3 f  106.779   3.2622  150.071   9.0969  152.509   12.494  147.321   13.272  107.273   4.4597  105.299   4.8262 1.973198 6.571211 
1 1 1   11   15    4 o   39.199   4.3964   20.632   4.4230   20.976   5.7499   20.134   6.9222   39.143   5.8004   37.871   7.2633 1.271507 9.295191 
1 1 1   11   15    5 o   40.338   4.4229   21.884   4.5829   21.243   5.9662   22.806   7.1576   39.264   6.0097   40.343   7.0503 -1.078682 9.264092 
1 1 1   11   15    8 o   16.199   5.7640   3.1519   3.0684   1.5908   3.8319   5.9422   5.1229   15.287   6.1860   21.406   7.4620 -6.118439 9.692701 
1 1 1   11   15    9 o   53.451   3.9744   38.348   5.5081   38.347   7.3484   38.350   8.3212   52.854   5.3996   52.464   6.1927 0.3900757 8.216167 
1 1 1   11   15   10 o   22.837   6.1498   7.4848   3.7495   10.120   5.1315   4.4656   5.4921   26.273   7.2447   19.909   7.5974 6.364235 10.49791 
1 1 1   11   15   11 o   28.993   5.6173   11.960   4.0997   13.080   5.5447   10.609   6.0890   29.688   7.2210   26.596   8.0652 3.091219 10.82541 
1 1 1   11   15   12 o   30.385   5.5647   13.176   4.2530   17.863   5.7427   7.4826   6.3293   35.001   6.5227   23.084   8.2715 11.91660 10.53386 
1 1 1   11   15   13 o   24.027   6.2206   8.5291   3.9339   12.232   5.3201   4.0626   5.8433   28.392   7.1727   19.411   7.7122 8.981083 10.53211 
1 1 1   11   15   14 o   31.460   6.1495   14.596   4.8712   13.054   6.7992   16.223   6.9824   28.449   8.4992   31.822   8.3113 -3.372936 11.88757 
1 1 1   11   15   15 o   22.011   7.2089   7.4062   4.7786   12.058   6.8420   2.9760   6.6769   26.982   8.6085   18.825   7.9392 8.156103 11.71061 
1 1 1   11   15   16 o   18.818   7.0336   4.8552   4.6516   4.0110   6.5795   5.6988   6.5771   19.299   7.9906   20.629   8.1865 -1.329407 11.43976 
1 1 1   11   15   17 o   30.779   6.6959   14.754   5.2290   25.946   8.1752   7.0046   6.8025   39.662   8.1649   21.675   8.4072 17.98705 11.71952 
1 1 1   11   16    0 f   78.817   3.5820   81.971   7.3729   78.499   8.8812   89.671   13.225   76.791   4.4477   81.345   6.2738 -4.554237 7.690440 
1 1 1   11   16    1 o   49.562   3.9036   32.700   5.0116   43.140   6.9584   21.447   7.2239   56.731   4.7402   39.043   7.3547 17.68792 8.749876 
1 1 1   11   16    2 o   20.761   5.9388   5.9669   3.3824   6.0852   4.3823   5.7924   5.3195   21.315   6.8990   21.554   7.5979 -0.2390060 10.26272 
1 1 1   11   16    3 o   49.576   3.7753   32.745   4.8510   34.337   6.4661   30.696   7.3369   50.413   4.9764   47.245   6.0882 3.167686 7.863247 
1 1 1   11   16    4 o   72.115   3.5100   68.839   6.6104   72.553   8.8919   64.251   9.8836   73.522   4.6552   68.776   5.5501 4.745949 7.243884 
1 1 1   11   16    6 o   52.675   3.7647   37.084   5.1446   38.814   6.8603   34.860   7.7768   53.449   4.9718   50.160   6.0596 3.289257 7.838189 
1 1 1   11   16    7 o   39.936   4.3519   21.631   4.4653   20.110   5.7986   23.847   6.9991   37.840   6.0733   40.945   6.7830 -3.104660 9.104582 
1 1 1   11   16    8 o   22.579   6.0474   7.3039   3.6373   15.240   4.8681  -2.7266   5.4728   32.812   5.8979   14.397   6.5673 18.41518 8.826906 
1 1 1   11   16    9 o   19.912   6.1668   5.5923   3.5366   4.7297   4.5277   6.9421   5.6639   19.309   6.9862   22.437   7.8448 -3.128407 10.50462 
1 1 1   11   16   10 o   43.483   4.2394   25.828   4.7529   24.217   6.1827   28.156   7.4314   41.264   5.9059   44.081   6.6634 -2.816814 8.903927 
1 1 1   11   16   11 o   31.687   5.4309   14.322   4.3324   19.331   5.9934   8.8401   6.2699   36.283   6.5669   24.297   8.2639 11.98642 10.55536 
1 1 1   11   16   12 o   21.085   6.7386   6.5231   4.1911   2.2405   5.5106   12.400   6.4551   17.480   7.2811   27.970   8.2639 -10.49088 11.01390 
1 1 1   11   16   13 f   38.894   5.3155   21.672   5.2578   28.897   8.0778   16.360   6.9258   43.358   7.3996   31.772   8.2676 11.58561 11.09535 
1 1 1   11   16   14 o   21.056   7.0414   6.7319   4.5513   6.9309   6.6440   6.5560   6.2474   21.812   8.3485   21.330   8.1117 0.4822044 11.64033 
1 1 1   11   16   15 o   38.120   5.4259   21.231   5.2491   25.827   7.9959   17.750   6.9586   39.851   7.9615   32.639   8.1800 7.212437 11.41481 
1 1 1   11   17    0 o   60.382   3.4911   48.403   5.4816   48.228   7.2281   48.639   8.4098   59.893   4.6578   59.840   5.4409 0.5323410E-01 7.162318 
1 1 1   11   17    1 o   72.543   4.8325   70.872   9.1027   88.578   11.280   37.820   15.412   80.852   5.3730   48.936   12.123 31.91605 13.25994 
1 1 1   11   17    2 o   45.794   3.9809   28.116   4.7134   23.681   5.9338   35.698   7.7588   41.450   5.6271   50.886   5.9509 -9.435680 8.190075 
1 1 1   11   17    4 o   20.827   5.9571   6.1088   3.4034   7.5425   4.3461   3.8357   5.4726   23.028   6.7743   19.415   7.5379 3.613091 10.13469 
1 1 1   11   17    5 o   15.654   5.7692   2.7821   3.1081   2.9977   3.8014   2.3472   5.3981   16.729   6.3358   17.926   7.3095 -1.197659 9.673173 
1 1 1   11   17    6 o   50.769   3.7844   34.667   4.9815   32.763   6.5195   37.339   7.7219   48.722   5.2043   51.711   5.8192 -2.988480 7.806901 
1 1 1   11   17    7 o   48.452   3.9764   31.771   4.9872   32.859   6.6813   30.403   7.4945   48.607   5.3521   46.155   6.3890 2.452095 8.334507 
1 1 1   11   17    8 o   35.878   4.9191   17.938   4.4877   16.938   6.0901   19.127   6.6384   33.746   7.1337   35.790   7.3485 -2.044430 10.24159 
1 1 1   11   17    9 o   13.554   5.6674   0.8762   3.3567   2.3259   4.3645  -1.2230   5.2519   16.384   6.6116   14.755   6.6089 1.628652 9.348364 
1 1 1   11   17   10 o   23.553   6.2869   8.2465   3.9393   7.9824   5.2973   8.5733   5.8921   23.075   7.5916   23.812   8.0115 -0.7367496 11.03705 
1 1 1   11   17   11 o   47.958   4.6001   32.065   5.6905   27.485   7.7287   37.489   8.4097   42.498   7.2221   50.342   6.5519 -7.843620 9.751219 
1 1 1   11   17   12 o   44.997   4.9911   28.808   5.7664   39.970   8.7670   20.296   7.6554   51.526   6.6719   35.058   8.4587 16.46799 10.77334 
1 1 1   11   17   13 o   16.572   6.7508   2.7218   4.5989   10.014   6.8528  -3.2530   6.2032   24.511   8.6254   14.475   6.7401 10.03585 10.94655 
1 1 1   11   17   14 o   27.999   7.1122   12.560   5.2106   19.392   7.3318   5.5889   7.4064   33.867   8.3440   20.748   8.5226 13.11855 11.92717 
1 1 1   11   18    0 o   18.145   5.9846   4.3804   3.2912   4.2465   4.2674   4.5769   5.1703   18.727   6.7814   19.876   7.4180 -1.148739 10.05060 
1 1 1   11   18    2 o   74.573   5.7305   76.782   11.075   75.160   20.559   77.446   13.145   68.054   12.007   74.030   6.8777 -5.975555 13.83705 
1 1 1   11   18    3 f   44.258   4.1547   26.552   4.7459   31.305   6.3059   20.342   7.2074   47.641   5.1504   37.070   7.6967 10.57045 9.261012 
1 1 1   11   18    4 o   46.506   3.9166   29.241   4.7125   24.892   6.0707   35.837   7.4755   42.103   5.6649   50.569   5.7635 -8.466183 8.081385 
1 1 1   11   18    5 o   33.512   4.8755   15.639   4.1418   17.294   5.3668   13.203   6.5130   34.679   6.1512   29.338   8.1886 5.340479 10.24162 
1 1 1   11   18    6 o   23.445   6.1202   8.0482   3.7874   18.962   5.3454  -2.9541   5.3671   36.420   5.8157   13.937   6.4118 22.48304 8.656452 
1 1 1   11   18    7 f   41.848   4.4542   24.187   4.7931   25.668   6.3608   22.241   7.2910   42.282   5.9230   38.261   7.5650 4.021500 9.607878 
1 1 1   11   18    8 o   11.702   5.2891  -1.3628   3.4507  -1.2028   4.4954  -1.5924   5.3841   13.584   6.0974   14.630   6.6101 -1.045341 8.992841 
1 1 1   11   18    9 o   11.194   5.2474  -3.2204   3.8644  -3.0273   5.5320  -3.4044   5.4004   13.937   6.4464   13.555   6.3041 0.3816748 9.016531 
1 1 1   11   18   10 o   37.859   5.3586   20.715   5.1501   24.670   7.8856   17.772   6.8009   39.259   7.9637   33.159   7.9554 6.099106 11.25651 
1 1 1   11   18   11 f   24.573   7.2626   9.6631   4.9849   12.630   7.1825   6.9054   6.9240   27.051   8.8370   21.720   8.4659 5.330910 12.23784 
1 1 1   11   18   12 o   26.335   8.7822   12.061   7.0803   0.0000   0.0000   12.061   7.0803  ?   ?    26.335   8.7822 0.000000 8.782242 
1 1 1   11   19    1 o   29.344   5.3366   12.183   3.9389   13.951   5.2551   9.9163   5.9505   30.840   6.7153   25.734   8.0040 5.105986 10.44790 
1 1 1   11   19    2 o   58.759   5.0465   47.781   7.6688   47.781   7.6688   0.0000   0.0000   58.759   5.0465  ?   ?  0.000000 5.046538 
1 1 1   11   19    3 o   14.621   5.7465   2.0082   3.2117   5.8035   4.3387  -2.5925   4.7769   20.337   6.8745   13.234   6.0739 7.102915 9.173397 
1 1 1   11   19    4 f   44.062   4.1730   26.611   4.7447   23.557   6.2551   30.748   7.2812   40.369   6.1256   46.157   6.1970 -5.787689 8.713557 
1 1 1   11   19    5 o   12.232   5.4281  -0.7130   3.4579   4.8203   4.5885  -7.9855   5.2604   19.149   7.0169   11.427   5.5554 7.721648 8.949784 
1 1 1   11   19    6 o   16.886   6.4431   3.3386   3.9497   9.7087   5.5256  -3.3162   5.6477   24.984   7.7035   13.989   6.4856 10.99484 10.07013 
1 1 1   11   19    7 o   39.812   5.1060   22.570   5.1863   28.726   7.6236   17.268   7.0760   43.577   6.9312   32.600   8.2921 10.97680 10.80741 
1 1 1   11   19    8 o   19.739   6.9149   5.6908   4.4017   9.9292   6.8094   2.6484   5.7691   24.644   8.6024   17.702   7.4181 6.941916 11.35913 
1 1 1   11   19    9 o   51.625   4.4365   37.455   5.9232   44.131   8.9435   32.240   7.9055   54.030   6.4668   45.780   6.8206 8.249851 9.398947 
1 1 1   11   19   10 o   16.397   6.6654   2.7491   4.4713   7.0069   6.7916  -0.5081   5.9402   21.590   8.3932   15.539   6.9892 6.050611 10.92220 
1 1 1   11   20    0 o   17.948   6.0692   4.4206   3.3817   4.5417   4.3438   4.2344   5.3882   18.718   6.8320   19.186   7.4710 -0.4680958 10.12383 
1 1 1   11   20    1 o   23.369   6.1262   8.0803   3.7844   9.3577   5.0006   6.3680   5.7896   24.788   7.2594   21.473   7.8799 3.315165 10.71404 
1 1 1   11   20    2 o   51.350   3.9755   36.034   5.2897   32.706   7.0359   40.362   8.0224   47.775   5.7552   53.012   5.8946 -5.237038 8.238244 
1 1 1   11   20    3 o   33.038   7.9986   17.299   6.8273   0.0000   0.0000   17.299   6.8273  ?   ?    33.038   7.9986 0.000000 7.998552 
1 1 1   11   20    4 o   32.081   5.7391   15.065   4.6318   25.926   6.7980   5.6552   6.3279   41.758   6.4409   20.781   8.0952 20.97668 10.34492 
1 1 1   11   20    5 o   26.926   6.4549   11.088   4.4800   19.262   6.8654   5.0258   5.9123   34.705   7.7686   19.823   7.7950 14.88149 11.00514 
1 1 1   11   20    6 o   40.649   5.1754   23.831   5.3694   18.855   7.5580   28.901   7.6295   33.361   8.6151   43.254   6.9929 -9.892597 11.09593 
1 1 1   11   20    7 o   18.330   6.6928   4.7453   4.1691   7.1143   6.1632   2.7467   5.6609   21.544   8.0875   17.486   7.3388 4.057871 10.92093 
1 1 1   11   20    8 o   27.408   9.0460   13.451   7.5191   0.0000   0.0000   13.451   7.5191  ?   ?    27.408   9.0460 0.000000 9.045982 
1 1 1   11   21    0 o   47.873   4.3516   31.841   5.3810   47.773   8.1859   19.718   7.1406   57.731   5.4959   35.151   7.9631 22.57913 9.675507 
1 1 1   11   21    1 o   51.226   4.3790   36.568   5.8018   53.022   8.7001   23.391   7.7859   60.631   5.5564   38.114   8.0733 22.51662 9.800587 
1 1 1   11   21    2 o   69.066   3.8915   65.628   6.9905   85.073   10.812   51.661   9.1634   76.877   5.4201   59.217   6.0086 17.65985 8.092059 
1 1 1   11   21    3 o   18.177   7.5412   3.2949   5.8773   3.2949   5.8773   0.0000   0.0000   18.177   7.5412  ?   ?  0.000000 7.541180 
1 1 1   11   21    4 o   35.624   5.7923   18.933   5.2036   22.328   7.4928   15.770   7.2321   36.742   8.0328   30.068   8.7085 6.674187 11.84751 
1 1 1   11   21    5 o   27.286   6.8291   11.837   4.8548   10.920   6.6898   12.857   7.0562   25.175   8.5362   27.014   8.7553 -1.839338 12.22793 
1 1 1   11   21    6 o   16.525   6.7285   2.8837   4.5661   1.1342   6.3675   4.7356   6.5514   16.861   7.4296   19.490   8.0119 -2.629765 10.92648 
1 1 1   11   22    0 o   24.633   7.0843   9.7565   4.8012   6.9657   6.6904   12.720   6.8940   21.504   8.3386   27.020   8.6433 -5.516270 12.00995 
1 1 1   11   22    1 o   14.461   6.2136   0.9288   4.2243  -0.6840   5.9139   2.6090   6.0361   15.368   6.9371   17.625   7.4963 -2.257136 10.21360 
1 1 1   11   22    2 o   30.295   8.7323   16.227   7.2874   0.0000   0.0000   16.227   7.2874  ?   ?    30.295   8.7323 0.000000 8.732272 
1 1 1   11   22    3 o   14.888   6.3449   1.3382   4.3402  -0.0932   6.1047   2.8011   6.1717   15.835   7.1066   17.770   7.5694 -1.934998 10.38267 
1 1 1   12  -22    0 f   21.004   6.9059   7.8943   4.3838   5.0319   6.3402   10.516   6.0680   18.120   7.6943   22.915   8.1108 -4.795156 11.17978 
1 1 1   12  -22    1 o   20.377   6.7550   7.2736   4.1912   3.5180   5.8596   11.208   5.9972   16.931   7.2969   23.807   8.0822 -6.875633 10.88887 
1 1 1   12  -22    2 o   15.249   6.2247   2.8838   3.9204   6.0633   5.9978   0.5121   5.1801   18.994   7.7203   14.485   6.5197 4.509360 10.10493 
1 1 1   12  -22    3 o   14.899   6.2014   2.4321   3.9929   4.3738   5.7991   0.6817   5.5059   17.656   7.4201   14.928   6.7200 2.728751 10.01079 
1 1 1   12  -22    4 o   14.024   5.9748   1.6115   3.8465   0.7425   5.3399   2.5486   5.5453   14.844   6.6553   16.211   7.0423 -1.367199 9.689526 
1 1 1   12  -22    5 o   16.330   6.4933   3.7253   4.1452  -1.1763   5.7549   9.0104   5.9757   14.172   6.5621   21.824   8.0060 -7.651967 10.35167 
1 1 1   12  -22    6 o   12.173   5.5727  -1.0392   3.9871   2.5182   5.7653  -4.3001   5.5199   16.375   7.1461   12.480   5.9714 3.895319 9.312544 
1 1 1   12  -22    7 o   17.118   6.5624   4.4474   4.1094   2.9712   5.7150   6.0276   5.9132   16.673   7.1960   19.131   7.7044 -2.457735 10.54227 
1 1 1   12  -22    8 o   26.930   6.6250   12.263   4.6272   9.4799   6.4249   15.262   6.6695   22.192   8.2719   27.933   8.4342 -5.740635 11.81360 
1 1 1   12  -22    9 o   14.982   6.2672   2.3377   4.1074  -3.0320   6.0347   6.9722   5.6063   13.621   6.4382   19.978   7.6636 -6.357497 10.00910 
1 1 1   12  -22   10 o   21.431   6.7914   7.9349   4.2640   11.433   6.2884   4.9581   5.8013   24.192   8.2758   18.225   7.5211 5.966478 11.18284 
1 1 1   12  -21    0 o   19.658   6.8401   6.3025   4.3035   5.3130   6.0349   7.3264   6.1386   19.017   7.7385   20.776   8.0066 -1.758949 11.13509 
1 1 1   12  -21    1 o   10.346   4.9147  -3.3381   3.6014  -3.2031   5.5521  -3.4362   4.7319   13.260   6.2394   12.073   5.7049 1.187046 8.454341 
1 1 1   12  -21    2 o   27.093   6.2858   11.733   4.3615   12.172   6.1909   11.300   6.1454   25.916   8.1803   24.984   8.1747 0.9312572 11.56475 
1 1 1   12  -21    3 o   12.212   5.6165  -1.6447   4.1145   0.4879   5.8700  -3.7043   5.7688   15.660   7.0027   13.353   6.3063 2.307891 9.423751 
1 1 1   12  -21    4 o   25.028   6.7556   10.288   4.5183   10.792   6.2769   9.7468   6.5090   24.478   8.2687   23.334   8.3853 1.143806 11.77644 
1 1 1   12  -21    5 o   18.610   6.7096   5.3062   4.1709   8.2276   5.9203   2.4274   5.8769   21.939   7.9809   16.964   7.3094 4.975321 10.82224 
1 1 1   12  -21    6 o   19.198   6.6993   5.7942   4.1297   4.8275   5.8082   6.7826   5.8728   18.752   7.6063   20.513   7.8496 -1.760515 10.93028 
1 1 1   12  -21    7 o   14.285   6.0833   1.3684   3.9839  -2.3833   5.4569   5.6504   5.8299   13.594   6.3273   19.425   7.7079 -5.830611 9.972241 
1 1 1   12  -21    8 o   18.321   6.7642   5.1037   4.2760   7.1813   6.1332   3.1386   5.9646   20.812   8.0080   17.445   7.4365 3.367468 10.92839 
1 1 1   12  -21    9 o   23.513   7.7803   9.7862   5.5608   11.571   6.3373   3.8135   11.594   25.046   8.3066   20.491   9.4258 4.555111 12.56359 
1 1 1   12  -21   10 o   19.213   6.6719   5.9260   4.0936   10.233   6.3258   2.8228   5.3695   23.579   8.2879   16.689   7.0832 6.890272 10.90237 
1 1 1   12  -21   11 o   10.775   5.0536  -2.4866   3.5916  -4.0899   5.1061  -0.9165   5.0530   12.217   5.8173   13.784   6.2966 -1.567051 8.572537 
1 1 1   12  -21   12 o   17.606   6.6735   4.6428   4.2197   10.032   6.2005  -0.0063   5.7591   23.254   8.2023   15.048   6.8144 8.205995 10.66367 
1 1 1   12  -21   13 o   15.780   6.4138   2.9720   4.1393  -2.2088   6.0880   7.4255   5.6447   14.222   6.6405   20.737   7.7487 -6.515923 10.20485 
1 1 1   12  -20    0 o   21.182   7.0912   7.1324   4.6161   5.5032   5.6926   10.261   7.8881   19.667   7.6734   24.193   9.1354 -4.525663 11.93046 
1 1 1   12  -20    1 o   13.942   6.0593   0.5085   4.1091   0.1006   5.0532   1.3048   7.0597   14.837   6.5740   17.595   7.7844 -2.757813 10.18890 
1 1 1   12  -20    2 o   31.586   6.3353   15.361   5.0440   19.470   6.5374   9.3181   7.9291   34.707   7.4364   23.630   9.1015 11.07688 11.75321 
1 1 1   12  -20    3 o   30.200   6.7098   14.298   5.1544   15.406   6.6534   12.633   8.1515   30.110   8.2274   26.470   9.3973 3.639395 12.49001 
1 1 1   12  -20    4 o   18.845   6.9666   5.0554   4.5387   6.3892   5.8052   2.9582   7.2794   20.722   7.8340   18.874   8.1337 1.848167 11.29290 
1 1 1   12  -20    5 o   14.574   6.3212   0.6699   4.4537   7.9267   5.9135  -8.8409   6.7699   22.276   7.9938   12.927   6.2888 9.348651 10.17099 
1 1 1   12  -20    6 o   16.455   6.5858   2.9791   4.2916  -0.8516   5.5900   8.4782   6.6976   14.934   6.7425   22.872   8.4613 -7.938046 10.81922 
1 1 1   12  -20    7 o   21.140   7.1322   6.9862   4.6699   13.871   6.1971  -2.0609   7.1040   28.742   7.9753   15.949   7.3519 12.79309 10.84688 
1 1 1   12  -20    8 o   16.083   6.4518   2.7788   4.1293  -1.6031   5.2877   9.6284   6.6110   14.101   6.4412   23.928   8.4663 -9.826982 10.63802 
1 1 1   12  -20    9 o   18.040   6.7991   4.4689   4.3642   6.4771   5.9481   2.1274   6.4229   20.767   7.9109   17.599   7.6121 3.167564 10.97843 
1 1 1   12  -20   10 o   12.590   5.8683  -2.8051   4.7206  -6.0565   7.3749  -0.5483   6.1443   14.475   6.9197   15.624   7.0601 -1.148735 9.885771 
1 1 1   12  -20   11 o   34.473   5.4109   17.674   4.7109   16.305   6.5781   19.114   6.7497   30.798   8.0784   33.737   7.8145 -2.939650 11.23952 
1 1 1   12  -20   12 o   38.561   5.0525   21.838   4.9656   22.458   6.9551   21.192   7.0916   36.831   7.4860   35.315   7.8885 1.516632 10.87516 
1 1 1   12  -20   13 o   15.419   6.3314   2.4196   4.0859   3.7085   5.6632   1.0204   5.9007   17.799   7.3950   16.072   7.1135 1.726765 10.26097 
1 1 1   12  -20   14 o   24.417   6.7161   9.8355   4.4165   11.502   6.6378   8.5119   5.9161   24.909   8.5027   22.109   7.9879 2.800133 11.66629 
1 1 1   12  -20   15 f   17.438   6.5149   4.4573   3.9899   4.3186   5.8889   4.5750   5.4248   18.257   7.5594   18.233   7.3666 0.2394676E-01 10.55514 
1 1 1   12  -20   16 f   18.015   6.5878   4.9565   4.0415   3.7374   5.8319   6.0829   5.6060   17.720   7.4436   19.610   7.6249 -1.889877 10.65575 
1 1 1   12  -19    0 o   21.552   7.6558   6.9359   5.4110   6.4383   7.1401   7.6072   8.2933   21.732   8.5596   23.095   9.1840 -1.362276 12.55441 
1 1 1   12  -19    1 o   53.515   4.9208   40.391   6.8000   44.130   9.5162   36.491   9.7203   54.132   6.8875   48.090   8.0224 6.041512 10.57340 
1 1 1   12  -19    2 o   17.614   7.1654   3.0162   5.1720   4.2475   6.9455   1.4835   7.7489   20.036   8.2442   18.862   8.2565 1.174217 11.66779 
1 1 1   12  -19    3 o   11.651   5.5814  -5.6374   4.8539  -3.0546   6.2224  -9.6516   7.7574   14.814   6.8469   14.104   6.8310 0.7101574 9.671710 
1 1 1   12  -19    4 o   12.409   5.8604  -4.4294   4.9808  -2.5796   6.5076  -7.0457   7.7394   15.410   7.0786   14.964   7.1355 0.4458227 10.05099 
1 1 1   12  -19    5 o   24.171   7.2222   9.0414   4.9092   4.0857   6.2214   17.218   7.9916   19.424   7.8745   31.980   9.1220 -12.55529 12.05064 
1 1 1   12  -19    6 o   20.269   7.3210   5.8080   4.9690   9.8365   6.8538   1.3443   7.2145   24.870   8.6333   18.329   7.9965 6.540960 11.76764 
1 1 1   12  -19    7 o   14.075   6.1915  -0.1750   4.4046  -0.5493   5.8235   0.3252   6.7330   15.685   6.9970   17.223   7.6118 -1.537846 10.33915 
1 1 1   12  -19    8 o   24.887   6.9837   9.6150   4.7240   10.075   6.5232   9.1079   6.8502   25.002   8.4295   24.042   8.6062 0.9594803 12.04670 
1 1 1   12  -19    9 o   13.577   6.0864  -0.9250   4.4642  -3.0338   6.0980   1.5104   6.5533   14.584   6.7538   17.693   7.6709 -3.108903 10.22039 
1 1 1   12  -19   11 o   18.260   6.9599   4.3525   4.6056   10.971   6.0704  -4.6239   7.0698   25.789   8.0946   14.932   7.0304 10.85779 10.72140 
1 1 1   12  -19   12 o   33.483   5.9849   16.788   5.0412   15.321   6.7196   18.677   7.6246   30.214   8.2733   33.053   8.7104 -2.839109 12.01329 
1 1 1   12  -19   13 o   23.595   6.9587   8.8664   4.5807   11.368   6.4134   6.2609   6.5447   25.841   8.3440   20.887   8.2051 4.954226 11.70242 
1 1 1   12  -19   14 o   14.918   6.1464   1.9522   3.8667   7.6102   5.7822  -2.6249   5.2007   21.773   7.8923   13.366   6.2064 8.406341 10.04033 
1 1 1   12  -19   15 o   15.079   6.2869   1.9184   4.1136  -5.3684   5.4852   11.284   6.2186   12.399   5.9379   25.380   8.2186 -12.98132 10.13922 
1 1 1   12  -19   16 o   11.694   5.4068  -1.9707   3.8856   8.6696   6.0670  -9.3698   5.0593   22.474   8.0935   10.325   5.1047 12.14871 9.568837 
1 1 1   12  -19   17 o   26.842   6.5185   11.605   4.5238   8.2114   6.2811   15.263   6.5207   21.932   8.1781   29.261   8.2029 -7.328255 11.58311 
1 1 1   12  -18    0 o   33.482   6.7202   16.591   5.6718   23.799   8.0490   9.4825   7.9936   39.310   8.1098   25.303   9.2630 14.00685 12.31148 
1 1 1   12  -18    1 o   13.911   6.3178  -2.0175   4.9944  -1.5741   6.6417  -2.5946   7.5766   16.387   7.3786   16.949   7.7299 -0.5621223 10.68622 
1 1 1   12  -18    2 o   21.653   7.7645   6.4488   5.5782   4.2781   7.4743   9.1782   8.3809   20.996   8.5856   25.282   9.4428 -4.285807 12.76236 
1 1 1   12  -18    3 o   45.974   5.5273   29.762   6.5031   34.383   8.9777   24.660   9.4328   48.186   7.3684   39.266   9.3356 8.920338 11.89309 
1 1 1   12  -18    4 o   12.427   5.8860  -5.1131   5.0925   10.243   7.2095 -20.4035   7.1942   25.994   8.8614   10.972   5.5226 15.02188 10.44141 
1 1 1   12  -18    5 o   23.132   7.6109   7.8401   5.3241   9.7834   7.1924   5.4845   7.9187   25.536   8.8451   22.208   8.9256 3.327398 12.56591 
1 1 1   12  -18    6 o   60.505   4.4993   50.176   7.0586   52.590   9.9439   47.725   10.021   60.549   6.3849   57.294   6.8324 3.254852 9.351442 
1 1 1   12  -18    7 o   30.762   6.9757   14.155   5.4750   14.917   7.8197   13.422   7.6681   30.498   9.1155   29.028   9.0955 1.469744 12.87712 
1 1 1   12  -18    8 o   17.988   7.0588   3.4665   4.8390  -1.0880   6.5525   8.9305   7.1769   16.497   7.3862   24.546   8.8066 -8.048738 11.49402 
1 1 1   12  -18    9 o   33.892   6.4221   16.932   5.4761   6.9753   7.3415   29.420   8.2219   22.771   8.7614   44.188   7.3854 -21.41751 11.45891 
1 1 1   12  -18   10 o   15.843   6.7464   1.0914   4.8996   0.1937   6.4961   2.2759   7.4620   17.081   7.5162   19.334   8.2816 -2.253489 11.18385 
1 1 1   12  -18   11 o   15.487   6.8521  -0.3235   5.4702 -14.4687   9.9454   5.8120   6.5500   15.199   7.4428   21.196   8.2418 -5.997298 11.10510 
1 1 1   12  -18   12 o   54.934   4.3196   41.744   6.1470   33.934   7.9994   53.006   9.6055   47.789   6.5845   60.241   6.1939 -12.45214 9.039912 
1 1 1   12  -18   13 o   18.166   6.8345   4.2665   4.4059   8.4186   5.9997  -0.5938   6.4912   23.255   8.0772   16.378   7.3410 6.876221 10.91468 
1 1 1   12  -18   14 o   14.841   6.3237   1.0369   4.3096   0.2951   5.5835   2.1302   6.7782   15.840   6.9693   18.253   7.8575 -2.413117 10.50288 
1 1 1   12  -18   15 o   10.825   5.1794  -4.6962   4.1507   0.5628   5.4600 -11.8963   6.3886   15.793   6.9214   11.611   5.7399 4.181023 8.991793 
1 1 1   12  -18   16 o   17.319   6.5654   3.9506   4.0843   6.7215   5.4669   0.4506   6.1443   20.937   7.6611   16.316   7.2382 4.620459 10.53967 
1 1 1   12  -18   17 o   15.967   6.3766   2.8597   4.0138  -0.1491   5.6170   5.9992   5.7376   15.271   6.8378   20.125   7.7448 -4.853690 10.33137 
1 1 1   12  -18   18 o   14.083   6.0279   1.0530   3.9481  -0.4137   5.5573   2.5476   5.6099   14.946   6.7378   16.992   7.2268 -2.045292 9.880527 
1 1 1   12  -18   19 o   11.132   5.2442  -3.1033   3.9434  -0.2649   5.3938  -6.3626   5.7799   14.810   6.6608   12.351   5.9610 2.459623 8.938625 
1 1 1   12  -17    0 o   48.284   5.4232   32.371   6.7201   37.807   9.6944   27.342   9.3237   50.923   7.5157   42.425   8.7072 8.498226 11.50222 
1 1 1   12  -17    1 o   16.337   6.9655   0.7475   5.2350   3.6083   7.0573  -2.7524   7.8059   20.505   8.3589   17.417   7.9055 3.088202 11.50515 
1 1 1   12  -17    2 o   69.541   5.5852   66.857   10.058   80.825   14.434   53.674   14.022   74.919   7.4770   59.437   9.3419 15.48170 11.96564 
1 1 1   12  -17   11 o   43.825   9.2643   30.382   10.271   30.382   10.271   0.0000   0.0000   43.825   9.2643  ?   ?  0.000000 9.264316 
1 1 1   12  -17   12 o   12.809   5.9168  -2.8917   4.6375  -0.9504   6.3824  -5.0630   6.7499   16.389   7.3170   14.771   6.9277 1.617412 10.07630 
1 1 1   12  -17   13 o   23.371   7.2355   8.2240   4.8690   6.5508   6.8108   9.9730   6.9634   22.152   8.4588   25.394   8.7084 -3.241907 12.14039 
1 1 1   12  -17   14 o   25.360   7.0749   9.8564   4.8630   6.0622   6.4022   15.032   7.4770   21.362   8.1907   30.258   8.8811 -8.896053 12.08138 
1 1 1   12  -17   15 o   18.350   6.7411   4.4666   4.2387   6.2112   5.6679   2.2529   6.3847   21.003   7.7811   18.163   7.7170 2.840693 10.95889 
1 1 1   12  -17   16 o   28.750   6.1924   12.415   4.5119   13.877   5.9789   10.480   6.8766   29.476   7.6872   25.362   8.6543 4.113947 11.57540 
1 1 1   12  -17   17 o   29.088   6.1922   12.817   4.5596   10.465   6.0188   15.985   6.9849   25.258   8.0757   30.859   8.4290 -5.600872 11.67326 
1 1 1   12  -17   18 o   32.123   5.9287   15.552   4.7904   15.450   6.5534   15.669   7.0199   30.264   8.1221   30.109   8.5358 0.1549644 11.78258 
1 1 1   12  -17   19 o   38.878   5.0697   22.037   5.0247   19.338   6.8085   25.264   7.4462   34.029   7.8249   39.398   7.5114 -5.369072 10.84663 
1 1 1   12  -17   20 o   27.489   6.3501   11.871   4.4668   8.1913   6.0161   16.391   6.6681   22.224   8.0512   30.784   8.1618 -8.559547 11.46461 
1 1 1   12  -16    0 o   51.783   5.3202   36.681   7.0923   23.851   9.1604   55.882   11.206   39.962   8.9945   63.117   6.9115 -23.15482 11.34330 
1 1 1   12  -16    1 o   27.774   7.5359   11.187   5.6051   12.261   7.4840   9.8142   8.4587   28.938   8.9723   26.870   9.5692 2.067722 13.11763 
1 1 1   12  -16    2 o   39.214   6.2257   21.509   6.1626   29.472   8.8337   13.959   8.6013   45.304   7.7447   30.700   9.6353 14.60340 12.36201 
1 1 1   12  -16    3 o   23.931   7.7483   7.9712   5.5275   7.6847   7.6736   8.2801   7.9689   24.670   9.0690   25.350   9.2535 -0.6798286 12.95665 
1 1 1   12  -16    4 o   43.818   5.9050   26.595   6.5851   25.575   9.3396   27.603   9.2861   41.562   8.8746   43.421   8.4934 -1.858757 12.28403 
1 1 1   12  -16    5 f   98.324   3.9720  128.855   10.199  131.928   15.089  126.269   13.840   98.130   5.9155   96.282   5.5273 1.848221 8.095963 
1 1 1   12  -16    6 o   49.090   5.1525   32.910   6.5070   33.900   9.4266   32.009   8.9932   48.599   7.6827   47.279   7.5368 1.320778 10.76232 
1 1 1   12  -16    7 o   18.240   7.2423   2.9312   5.1499   2.1607   7.1171   3.7780   7.4610   19.747   8.2544   21.248   8.6200 -1.500074 11.93477 
1 1 1   12  -16    8 f   59.166   4.6318   47.385   7.0998   52.601   10.283   42.635   9.8142   61.333   6.5202   54.881   7.0075 6.452152 9.571721 
1 1 1   12  -16    9 o   74.097   4.0849   73.716   7.8739   75.133   11.077   72.270   11.195   73.799   5.7940   72.242   5.9877 1.557076 8.332040 
1 1 1   12  -16   10 o   40.230   5.6956   22.594   5.8167   30.636   8.2295   14.565   8.2227   46.237   7.0374   30.875   9.3744 15.36163 11.72198 
1 1 1   12  -16   11 o   29.264   6.9698   12.529   5.2503   11.715   7.3109   13.396   7.5449   27.955   8.8964   29.669   8.9734 -1.713276 12.63603 
1 1 1   12  -16   12 o   25.967   11.242   4.7461   14.037   0.0000   0.0000   4.7461   14.037  ?   ?    25.967   11.242 0.000000 11.24213 
1 1 1   12  -16   17 o   44.921   5.3798   28.829   6.1857   26.236   7.5812   33.993   10.699   41.434   7.2716   45.227   9.3664 -3.793472 11.85773 
1 1 1   12  -16   18 o   53.490   4.2999   39.722   5.9558   41.026   8.3049   38.342   8.5457   52.805   6.1367   50.578   6.6294 2.227440 9.033739 
1 1 1   12  -16   19 f   18.101   6.6918   4.4774   4.1878   3.6970   5.5305   5.5263   6.4117   18.253   7.4155   20.359   8.0819 -2.106657 10.96844 
1 1 1   12  -16   20 f   49.430   4.4406   34.529   5.6712   36.722   7.8880   32.183   8.1593   49.216   6.2804   45.155   7.1579 4.060375 9.522531 
1 1 1   12  -16   21 o   26.296   6.5292   10.921   4.4633   8.8746   6.0157   13.428   6.6569   23.052   8.0833   27.677   8.4418 -4.624914 11.68779 
1 1 1   12  -15    0 o   73.149   4.3582   71.377   8.2878   77.666   12.021   65.679   11.442   75.546   6.1465   69.320   6.3923 6.226517 8.867943 
1 1 1   12  -15    1 o   57.474   4.8879   44.387   7.2669   42.334   10.394   46.350   10.164   55.135   7.4060   57.980   6.8445 -2.845139 10.08441 
1 1 1   12  -15    2 o  104.574   3.9474  144.836   10.780  132.352   15.119  157.747   15.375   98.963   5.8763  108.318   5.4529 -9.355026 8.016522 
1 1 1   12  -15    3 o   45.654   5.6763   28.406   6.6216   26.923   9.4856   29.816   9.2477   43.285   8.6933   45.901   8.0058 -2.616302 11.81807 
1 1 1   12  -15    4 o   64.510   4.5970   55.664   7.6939   52.631   11.091   58.478   10.682   61.764   6.9996   65.449   6.3288 -3.685455 9.436589 
1 1 1   12  -15    5 o   82.999   4.0604   91.355   8.8011  100.633   13.202   83.934   11.807   86.198   5.9004   78.747   5.7819 7.451553 8.261071 
1 1 1   12  -15    6 o   97.430   3.9396  125.846   10.024  132.004   14.671  120.453   13.728   98.823   5.7089   94.452   5.5905 4.370163 7.990305 
1 1 1   12  -15    7 o   51.612   7.0630   37.136   9.2701   0.0000   0.0000   37.136   9.2701  ?   ?    51.612   7.0630 0.000000 7.062985 
1 1 1   12  -15    8 o   15.884   6.7840   0.3053   4.9810  -2.1989   7.0045   2.8670   7.0845   17.060   7.6375   20.427   8.3565 -3.366573 11.32089 
1 1 1   12  -15    9 o   32.441   6.9271   15.016   5.6902   12.668   8.0282   17.386   8.0663   29.512   9.3153   34.255   8.9267 -4.742748 12.90196 
1 1 1   12  -15   10 o   33.549   6.7163   16.022   5.6792   24.018   8.4175   9.3404   7.6943   40.561   8.2280   26.153   9.1434 14.40748 12.30047 
1 1 1   12  -15   11 o   78.966   4.0726   83.490   8.3701   72.534   11.538   95.661   12.161   72.442   6.1571   83.640   5.5998 -11.19809 8.322753 
1 1 1   12  -15   12 o   35.067   8.5384   18.414   7.7461   18.414   7.7461   0.0000   0.0000   35.067   8.5384  ?   ?  0.000000 8.538353 
1 1 1   12  -15   13 o   40.321   5.3348   22.523   5.4796   22.641   7.6626   22.399   7.8389   39.263   7.7483   38.923   7.9799 0.3400345 11.12269 
1 1 1   12  -15   14 o   39.779   5.4348   22.068   5.4981   22.666   7.7730   21.468   7.7780   39.041   7.8951   37.847   8.1131 1.194565 11.32057 
1 1 1   12  -15   15 o   26.907   7.0390   10.748   5.0029   8.1277   6.9565   13.554   7.2003   24.077   8.6669   29.584   8.7242 -5.507044 12.29746 
1 1 1   12  -15   16 o   33.139   6.0689   15.875   5.0587   19.154   7.4985   13.137   6.8531   35.140   8.3029   28.992   8.5004 6.147814 11.88249 
1 1 1   12  -15   20 o   40.627   5.0975   23.678   5.2894   26.689   7.2516   20.254   7.7321   41.720   6.8967   34.794   8.5666 6.926239 10.99780 
1 1 1   12  -15   21 o   14.929   6.1843   1.7860   3.9441   4.8403   5.5567  -1.3152   5.5991   19.181   7.5522   14.691   6.6785 4.490055 10.08158 
1 1 1   12  -15   22 o   20.195   6.6791   6.2939   4.0983   6.3276   5.7817   6.2599   5.8101   20.573   7.8084   20.518   7.8180 0.5509949E-01 11.04954 
1 1 1   12  -14    0 o   21.735   7.5618   5.8776   5.2595   17.407   7.6101  -4.6648   7.2771   34.938   8.4361   16.342   7.4989 18.59592 11.28722 
1 1 1   12  -14    1 o   20.372   7.5705   4.5118   5.3735   19.496   8.2242  -6.6504   7.0982   36.954   8.6712   15.198   7.1202 21.75597 11.21993 
1 1 1   12  -14    2 o   43.263   5.9219   25.481   6.5150   35.436   9.5191   16.709   8.9358   50.631   7.4193   34.129   9.6148 16.50193 12.14458 
1 1 1   12  -14    3 o   81.462   4.0443   87.671   8.6039   90.495   12.470   85.104   11.887   82.050   5.8579   79.596   5.7574 2.454117 8.213598 
1 1 1   12  -14    4 o   82.666   4.0251   90.279   8.6896   95.968   12.922   85.584   11.741   84.483   5.8938   79.848   5.6671 4.635078 8.176414 
1 1 1   12  -14    5 o   26.644   7.6144   9.9205   5.5630   9.1285   7.8708   10.711   7.8638   26.634   9.2513   28.121   9.2496 -1.487423 13.08209 
1 1 1   12  -14    6 o   42.909   5.3980   24.927   5.9150   28.380   8.5566   21.767   8.1859   45.139   7.5235   39.173   8.2618 5.965294 11.17408 
1 1 1   12  -14    7 o  147.659   3.7671  287.866   14.527  289.901   20.817  285.934   20.281  147.322   5.4107  146.374   5.3056 0.9484100 7.577903 
1 1 1   12  -14    8 o   43.381   5.5644   25.580   6.1586   20.291   8.3005   32.056   9.1858   37.593   8.6364   47.913   7.5946 -10.31971 11.50061 
1 1 1   12  -14    9 o   63.267   4.3749   53.401   7.1840   53.093   10.316   53.691   10.010   62.329   6.4302   62.786   6.1853 -0.4565125 8.922196 
1 1 1   12  -14   10 o   16.317   6.7967   1.0894   4.8016  -0.7223   6.9804   2.7167   6.6153   17.956   7.8488   19.900   8.1005 -1.944424 11.27927 
1 1 1   12  -14   11 o   47.087   4.9826   30.045   6.0339   37.203   9.1623   24.563   8.0182   51.620   6.9752   41.494   7.6824 10.12643 10.37656 
1 1 1   12  -14   12 o   41.109   5.3935   23.194   5.6507   17.302   7.9526   29.202   8.0305   34.174   8.8431   45.527   6.9767 -11.35290 11.26383 
1 1 1   12  -14   13 o   16.575   7.0620   0.5983   5.3743   6.6131   13.000  -0.6415   5.9023   27.124   11.231   16.416   7.1955 10.70770 13.33856 
1 1 1   12  -14   14 o   23.264   7.1403   7.6891   4.7535   10.395   6.6622   4.8829   6.7843   26.746   8.4906   21.488   8.3789 5.258265 11.92879 
1 1 1   12  -14   15 o   44.737   4.8659   27.412   5.5933   27.422   7.9576   27.402   7.8635   43.576   7.2471   43.612   7.1523 -0.3561401E-01 10.18218 
1 1 1   12  -14   16 o   46.278   4.8224   29.416   5.7426   27.559   8.3152   31.110   7.9404   43.250   7.6414   46.579   6.7222 -3.328682 10.17736 
1 1 1   12  -14   17 f   67.258   4.0963   61.325   7.1606   68.256   10.623   55.554   9.6936   69.635   5.8972   62.710   5.9920 6.924946 8.407176 
1 1 1   12  -14   18 o   38.831   5.2625   21.254   5.1991   19.961   7.1650   22.691   7.5558   36.095   7.8265   38.592   7.7660 -2.496300 11.02567 
1 1 1   12  -14   19 o   28.852   10.984   13.985   11.462   0.0000   0.0000   13.985   11.462  ?   ?    28.852   10.984 0.000000 10.98401 
1 1 1   12  -14   22 o   19.164   6.7793   5.3833   4.2386   5.3592   5.8981   5.4091   6.0955   19.877   7.7953   20.022   7.9016 -0.1457691 11.09957 
1 1 1   12  -14   23 o   16.362   6.3974   3.1831   3.9632   3.4919   5.5478   2.8613   5.6637   17.949   7.3749   17.532   7.3486 0.4171295 10.41107 
1 1 1   12  -13    0 o   60.008   4.5892   47.895   7.1373   47.345   10.219   48.420   9.9726   59.042   6.7489   59.801   6.4898 -0.7592926 9.363008 
1 1 1   12  -13    1 o   43.994   5.6374   26.153   6.3279   21.943   8.8036   30.652   9.1018   39.370   8.7854   47.077   7.6672 -7.707169 11.66058 
1 1 1   12  -13    2 o   42.201   5.6404   24.091   6.0607   23.190   8.6144   24.975   8.5285   40.610   8.3997   42.298   8.0141 -1.687263 11.60955 
1 1 1   12  -13    3 o   62.901   4.3005   52.469   7.0220   52.822   9.8454   52.104   10.018   62.634   6.0963   62.154   6.2570 0.4805260 8.735797 
1 1 1   12  -13    4 o   54.853   4.6681   40.077   6.6235   37.409   9.3508   42.763   9.3832   52.335   7.0185   56.170   6.5178 -3.835197 9.578181 
1 1 1   12  -13    5 o   46.589   5.2582   29.160   6.2856   25.287   8.5836   33.637   9.2299   42.563   8.0164   49.465   7.3701 -6.902279 10.88952 
1 1 1   12  -13    6 o   62.668   4.3051   52.098   7.0029   49.110   9.8842   55.110   9.9230   60.270   6.3766   63.999   6.0074 -3.728630 8.760726 
1 1 1   12  -13    7 f   55.684   4.5779   41.292   6.5982   41.968   9.5316   40.671   9.1431   55.537   6.7078   54.718   6.5271 0.8182907 9.359358 
1 1 1   12  -13    8 o  117.086   3.6889  180.643   11.280  175.466   15.965  185.802   15.938  114.835   5.3237  118.235   5.1618 -3.400055 7.415204 
1 1 1   12  -13    9 o   81.457   5.7048   89.036   12.059   89.036   12.059   0.0000   0.0000   81.457   5.7048  ?   ?  0.000000 5.704763 
1 1 1   12  -13   10 o   43.457   5.3022   25.534   5.8925   26.671   8.2342   24.340   8.4361   43.734   7.4782   41.532   8.0687 2.202305 11.00121 
1 1 1   12  -13   11 o   53.897   4.7774   38.947   6.6547   39.058   9.2494   38.827   9.5816   53.282   6.8025   53.005   7.1004 0.2769012 9.833052 
1 1 1   12  -13   12 o   21.987   7.3026   6.4000   4.8973   7.7857   7.0153   5.0829   6.8397   24.684   8.7227   22.088   8.4666 2.596212 12.15604 
1 1 1   12  -13   13 o   45.764   7.2356   29.496   8.3600   29.496   8.3600   0.0000   0.0000   45.764   7.2356  ?   ?  0.000000 7.235614 
1 1 1   12  -13   14 o   93.413   3.7299  115.882   9.0991  110.301   12.790  121.600   12.947   90.132   5.4596   94.784   5.2510 -4.652145 7.574988 
1 1 1   12  -13   15 o  133.210   3.6919  236.022   12.843  236.952   18.444  235.146   17.895  132.156   5.3440  131.783   5.1997 0.3729706 7.456220 
1 1 1   12  -13   16 f   21.459   7.0432   6.3473   4.5605   2.6873   6.3733   10.188   6.5287   19.282   7.9114   26.451   8.4059 -7.169382 11.54338 
1 1 1   12  -13   17 o   47.878   5.6918   31.965   6.9773   30.382   14.048   32.484   8.0390   42.272   12.106   47.753   6.6247 -5.481609 13.80049 
1 1 1   12  -13   18 o   22.901   6.9833   7.6525   4.5558   5.4987   6.3106   9.9967   6.5837   21.287   8.1390   25.836   8.4616 -4.548594 11.74064 
1 1 1   12  -13   19 f   43.782   4.8536   26.626   5.4561   32.580   7.8087   20.947   7.6266   47.446   6.4709   36.847   8.1424 10.59882 10.40051 
1 1 1   12  -13   20 o   27.677   6.5634   11.467   4.6721   9.6883   6.1521   13.891   7.1814   25.040   8.1786   29.362   8.7264 -4.321478 11.95988 
1 1 1   12  -13   23 f   14.963   6.3305   1.3555   4.2671   0.3087   5.5350   2.8891   6.6995   15.666   6.9137   18.507   7.8850 -2.841183 10.48675 
1 1 1   12  -12    0 o   45.665   5.2590   27.961   6.1570   19.016   8.3355   38.701   9.1337   36.738   8.8032   53.447   6.6904 -16.70834 11.05707 
1 1 1   12  -12    1 o   22.837   7.4133   6.8117   5.0576   15.363   7.4820  -0.3834   6.8630   33.081   8.5858   18.294   7.8907 14.78734 11.66098 
1 1 1   12  -12    2 o  106.197   3.5932  148.213   9.9652  139.887   13.834  157.192   14.366  102.693   5.1752  109.027   5.0456 -6.334267 7.227780 
1 1 1   12  -12    3 o   86.162   3.7319   97.614   8.3972   97.748   11.762   97.473   11.992   85.770   5.2767   85.617   5.3910 0.1533966 7.543647 
1 1 1   12  -12    4 o   21.295   7.2767   5.6366   4.8617   5.5260   6.7152   5.7584   7.0477   22.732   8.4599   23.231   8.6626 -0.4988766 12.10834 
1 1 1   12  -12    5 o  103.084   3.6144  139.687   9.7301  135.853   13.612  143.693   13.914  101.180   5.1686  104.203   5.1131 -3.023415 7.270389 
1 1 1   12  -12    6 o   17.579   6.9777   2.3011   4.7790   7.5540   6.7609  -2.9441   6.7560   24.685   8.5743   16.597   7.4604 8.088072 11.36554 
1 1 1   12  -12    7 o   22.173   7.4017   6.2958   5.0290   6.3027   7.1084   6.2889   7.1157   23.731   8.7280   23.724   8.7313 0.6875992E-02 12.34559 
1 1 1   12  -12    8 o  173.394   3.7305  395.665   16.893  404.619   24.385  387.405   23.423  174.629   5.3471  170.924   5.2475 3.704956 7.491835 
1 1 1   12  -12    9 o   83.426   3.8504   91.670   8.3888   93.055   12.171   90.416   11.579   83.471   5.6158   82.339   5.4149 1.132568 7.801180 
1 1 1   12  -12   10 o   70.138   4.1071   65.137   7.4901   62.763   10.508   67.589   10.679   68.327   5.9483   70.968   5.8131 -2.640808 8.317128 
1 1 1   12  -12   11 o  113.427   3.6796  169.549   10.899  161.075   15.257  178.381   15.576  110.011   5.3106  115.836   5.1490 -5.824890 7.396927 
1 1 1   12  -12   12 o  110.021   3.6875  159.690   10.595  155.063   14.937  164.376   15.031  107.827   5.3044  111.071   5.1819 -3.243782 7.415449 
1 1 1   12  -12   13 o   92.626   3.7659  113.413   9.1096  114.337   12.795  112.463   12.973   92.298   5.3308   91.478   5.4553 0.8204269 7.627428 
1 1 1   12  -12   14 o  105.366   3.7818  147.087   10.406  137.071   14.698  157.154   14.735  100.706   5.6110  108.211   5.2143 -7.505272 7.659811 
1 1 1   12  -12   15 f  121.219   3.6619  194.861   11.592  195.653   16.627  194.112   16.171  120.468   5.2850  120.083   5.1566 0.3846359 7.383892 
1 1 1   12  -12   16 o   23.759   6.9102   8.0249   4.5451   18.434   6.9323   0.1763   6.0195   35.640   7.6750   17.135   7.3902 18.50521 10.65462 
1 1 1   12  -12   17 o  114.679   3.6555  175.114   10.948  180.298   15.836  170.369   15.151  115.172   5.2652  112.027   5.1788 3.144218 7.385269 
1 1 1   12  -12   18 o   66.864   4.0218   60.178   6.9901   53.261   9.5376   68.205   10.275   61.777   5.9869   70.203   5.6520 -8.426033 8.233329 
1 1 1   12  -12   19 o   38.277   5.1992   20.453   5.0628   20.621   7.3475   20.302   6.9858   37.021   7.8437   36.928   7.4998 0.9253311E-01 10.85217 
1 1 1   12  -12   20 f   45.023   4.6252   27.985   5.3609   27.222   7.2380   28.912   7.9791   43.229   6.6224   44.207   7.1560 -0.9781761 9.750146 
1 1 1   12  -12   21 o   50.721   4.4775   35.513   5.8700   45.111   8.3127   25.966   8.2903   56.277   5.7362   40.947   8.0397 15.33070 9.876306 
1 1 1   12  -12   24 o   32.574   5.5783   15.657   4.5747   19.968   6.6961   11.884   6.2646   35.358   7.4849   26.642   8.2004 8.715780 11.10271 
1 1 1   12  -11    0 o   81.599   3.7274   87.479   7.9431   83.023   10.919   92.488   11.576   79.071   5.3188   83.469   5.3385 -4.398911 7.535825 
1 1 1   12  -11    1 o  178.102   3.6569  416.628   17.009  402.220   23.700  431.932   24.426  174.475   5.2014  180.816   5.1727 -6.341248 7.335593 
1 1 1   12  -11    2 o   44.510   4.9950   26.467   5.7060   21.633   7.9903   31.497   8.1511   39.484   8.0227   48.225   6.6490 -8.741077 10.41981 
1 1 1   12  -11    3 o   35.277   5.7873   16.898   5.1468   17.963   7.2992   15.845   7.2582   35.924   7.9871   33.683   8.3040 2.240650 11.52171 
1 1 1   12  -11    4 o   83.990   3.6894   92.660   8.0924   91.472   11.535   93.811   11.356   83.014   5.3491   84.112   5.1953 -1.097221 7.456809 
1 1 1   12  -11    5 o  164.943   3.6264  357.309   15.621  356.542   22.256  358.054   21.930  164.270   5.1880  164.650   5.1001 -0.3803253 7.275028 
1 1 1   12  -11    6 o   91.421   3.6649  109.798   8.7498  108.791   12.430  110.788   12.319   90.559   5.2786   91.415   5.1816 -0.8563156 7.396794 
1 1 1   12  -11    7 o   80.766   3.8198   85.758   8.0569   93.287   11.806   79.195   11.022   83.780   5.4251   77.144   5.5074 6.635689 7.730641 
1 1 1   12  -11    8 o  108.617   3.5885  155.023   10.179  161.314   14.640  149.135   14.163  110.453   5.0753  106.193   5.1070 4.259743 7.200006 
1 1 1   12  -11    9 o   18.435   7.0809   3.1394   4.7900   11.970   6.9524  -4.8398   6.6087   29.392   8.5459   15.396   7.0948 13.99559 11.10716 
1 1 1   12  -11   10 o   71.449   3.9237   67.412   7.2932   66.131   10.296   68.701   10.332   70.344   5.6526   71.733   5.5587 -1.388351 7.927864 
1 1 1   12  -11   11 f  143.777   3.6134  271.969   13.568  260.895   18.809  283.981   19.589  140.284   5.1341  146.363   5.1250 -6.078995 7.254344 
1 1 1   12  -11   12 o  102.862   3.6170  139.308   9.7163  144.643   14.014  134.370   13.483  104.374   5.1414  100.470   5.1561 3.904068 7.281431 
1 1 1   12  -11   13 o  112.108   3.5974  165.620   10.532  166.541   14.993  164.723   14.799  111.894   5.1308  111.297   5.0916 0.5969162 7.228386 
1 1 1   12  -11   14 f   82.217   3.9608   89.407   8.5044   87.603   11.858   91.318   12.203   80.664   5.6650   82.345   5.7101 -1.680176 8.043477 
1 1 1   12  -11   15 f   82.804   3.7692   90.784   8.1507  103.036   12.066   80.500   11.054   87.477   5.3068   77.187   5.5202 10.28979 7.657358 
1 1 1   12  -11   16 o   36.659   5.2376   18.419   4.8717   17.188   6.9016   19.641   6.8778   34.489   7.8402   37.107   7.3573 -2.617950 10.75168 
1 1 1   12  -11   17 o   50.318   4.3915   34.120   5.7129   36.865   8.0805   31.376   8.0781   51.596   6.1159   47.267   6.7346 4.328770 9.097249 
1 1 1   12  -11   18 o   82.530   3.7076   90.739   7.9909   91.775   11.396   89.738   11.207   81.970   5.3532   81.072   5.3231 0.8982697 7.549283 
1 1 1   12  -11   19 o   18.588   6.5846   4.4120   4.0000   4.4702   5.7391   4.3571   5.5781   20.079   7.7406   19.834   7.6355 0.2443924 10.87279 
1 1 1   12  -11   20 o   20.876   6.7490   6.1770   4.1948   8.8216   5.8697   3.4164   5.9970   24.472   7.9884   19.218   7.7520 5.254461 11.13138 
1 1 1   12  -11   21 o   62.269   3.9299   52.609   6.3579   46.032   8.5169   60.888   9.5554   56.985   5.8041   65.756   5.6183 -8.771282 8.077944 
1 1 1   12  -11   22 o   39.221   4.7933   21.522   4.8075   21.412   6.4131   21.664   7.2636   37.974   6.7123   37.535   7.6692 0.4391022 10.19175 
1 1 1   12  -10    0 o   67.074   3.9488   59.317   6.8864   54.053   9.5050   65.132   9.9910   63.661   5.7803   69.990   5.5107 -6.329185 7.986180 
1 1 1   12  -10    1 o   16.434   6.6660   1.5238   4.4612   0.6616   6.3119   2.3845   6.3063   18.335   7.7252   19.654   7.9419 -1.318981 11.07937 
1 1 1   12  -10    2 o  107.915   3.4508  152.782   9.7252  185.007   15.100  129.939   12.713  118.473   4.8804   99.284   4.9032 19.18961 6.918049 
1 1 1   12  -10    3 o   52.605   4.1372   36.599   5.6378   41.474   8.5125   32.790   7.5247   55.667   5.9476   49.426   5.9491 6.240288 8.412224 
1 1 1   12  -10    4 o   78.083   3.6840   80.042   7.5123   79.119   10.851   80.892   10.410   77.209   5.4161   78.138   5.1301 -0.9287720 7.460000 
1 1 1   12  -10    5 o   84.855   3.5751   94.502   7.9226   97.929   11.457   91.362   10.967   86.002   5.1244   83.068   5.0800 2.933998 7.215730 
1 1 1   12  -10    6 o  125.373   3.4640  206.243   11.342  209.727   16.516  203.134   15.602  126.094   5.0155  124.146   4.8123 1.947983 6.950814 
1 1 1   12  -10    7 o   59.199   6.0535   46.913   9.2269   46.913   9.2269   0.0000   0.0000   59.199   6.0535  ?   ?  0.000000 6.053459 
1 1 1   12  -10    8 o   59.316   4.0972   46.488   6.3078   43.085   8.8437   50.011   8.9996   56.689   6.0679   61.210   5.6953 -4.520817 8.322024 
1 1 1   12  -10    9 o   43.341   4.8999   25.098   5.4486   28.382   7.6589   21.734   7.7528   45.731   6.6043   39.621   7.7704 6.110313 10.19781 
1 1 1   12  -10   10 o   72.019   3.8259   68.392   7.1699   81.164   10.789   58.289   9.5953   78.137   5.3188   66.087   5.6128 12.04983 7.732594 
1 1 1   12  -10   11 o  138.748   3.5871  253.034   12.998  257.749   18.659  248.590   18.116  139.560   5.1196  137.079   5.0604 2.481171 7.198452 
1 1 1   12  -10   12 o   80.686   3.6924   85.643   7.7804   75.944   10.708   96.489   11.324   75.459   5.4712   85.207   5.1124 -9.748726 7.488046 
1 1 1   12  -10   13 o   74.557   3.8145   73.416   7.4023   66.021   10.314   81.272   10.631   70.204   5.6739   78.072   5.2444 -7.868439 7.726354 
1 1 1   12  -10   14 o   53.432   4.3180   37.995   5.9739   38.180   8.4016   37.805   8.4959   53.050   6.1801   52.751   6.2913 0.2995644 8.818993 
1 1 1   12  -10   15 o  107.640   3.6515  152.935   10.264  148.327   14.506  157.555   14.526  105.261   5.2940  108.692   5.1174 -3.430992 7.363071 
1 1 1   12  -10   16 o  119.392   3.6026  188.515   11.233  198.262   16.417  179.935   15.403  121.627   5.1684  115.915   5.0883 5.712090 7.252789 
1 1 1   12  -10   17 o   75.492   3.7734   75.621   7.4392   77.809   10.696   73.571   10.353   75.752   5.4431   73.662   5.4201 2.090286 7.681504 
1 1 1   12  -10   18 o   19.003   6.7326   4.4921   4.1820   3.6282   6.0141   5.3011   5.8194   19.828   7.8411   21.208   7.8789 -1.380375 11.11573 
1 1 1   12  -10   19 o   87.604   3.6216  102.191   8.2856   99.264   11.757  105.078   11.678   85.255   5.3069   87.861   5.1118 -2.606644 7.368463 
1 1 1   12  -10   20 o   19.608   6.5017   5.2670   3.8826   6.3722   5.3773   4.0633   5.6117   21.721   7.6409   19.549   7.6211 2.172007 10.79186 
1 1 1   12  -10   21 o   54.757   4.2096   40.804   5.9736   34.053   8.0019   49.301   8.9779   48.693   6.4515   59.119   5.8937 -10.42563 8.738214 
1 1 1   12  -10   22 o   56.036   4.1531   42.874   6.0344   42.727   8.5127   43.024   8.5553   54.628   6.0697   54.811   6.0793 -0.1837883 8.590623 
1 1 1   12  -10   23 o   29.024   6.1251   12.464   4.4968   14.065   6.0006   10.413   6.7916   29.998   7.6390   25.652   8.6014 4.346806 11.50384 
1 1 1   12  -10   25 o   21.361   6.9117   7.0040   4.3988   3.2767   5.8196   11.972   6.7185   18.202   7.5239   26.686   8.5322 -8.484241 11.37575 
1 1 1   12   -9    0 o   26.428   6.5738   9.6272   4.5184   9.0078   6.3720   10.254   6.4079   26.120   8.3049   27.511   8.2583 -1.391825 11.71198 
1 1 1   12   -9    1 o   57.898   4.0103   44.239   6.0264   43.290   8.4834   45.206   8.5623   56.945   5.7848   58.221   5.7047 -1.275635 8.124474 
1 1 1   12   -9    2 o   82.537   3.5293   89.360   7.6073   91.655   10.976   87.239   10.553   83.238   5.0734   81.216   5.0000 2.022133 7.123133 
1 1 1   12   -9    3 o   52.235   4.2017   36.085   5.6832   40.643   8.3158   32.090   7.7850   55.145   5.8643   48.847   6.2458 6.298222 8.567383 
1 1 1   12   -9    4 o  152.275   3.5117  304.146   13.965  323.146   20.652  288.137   18.956  156.582   5.0503  147.895   4.9080 8.686996 7.042273 
1 1 1   12   -9    5 o  112.388   3.4488  165.659   10.122  157.564   14.165  174.106   14.470  109.352   4.9602  114.978   4.8191 -5.625801 6.915719 
1 1 1   12   -9    6 o   27.944   6.3006   10.748   4.4882   15.625   6.5650   6.4689   6.1500   33.581   7.6559   23.281   8.1725 10.29989 11.19838 
1 1 1   12   -9    7 o   54.794   4.0779   39.667   5.7935   40.098   8.1898   39.234   8.1968   54.768   5.8150   54.152   5.8912 0.6160355 8.277697 
1 1 1   12   -9    8 o   24.661   6.8643   8.3249   4.5833   7.2047   6.4391   9.4751   6.5251   24.235   8.3706   26.680   8.3952 -2.444960 11.85525 
1 1 1   12   -9    9 o   72.178   5.4094   69.198   10.122   0.0000   0.0000   69.198   10.122  ?   ?    72.178   5.4094 0.000000 5.409439 
1 1 1   12   -9   10 o   59.901   4.0350   47.386   6.2753   46.877   8.8094   47.911   8.9413   59.229   5.7685   59.880   5.7900 -0.6504936 8.173130 
1 1 1   12   -9   11 f  158.942   3.5965  331.832   14.929  322.054   20.821  342.176   21.416  156.114   5.1071  160.922   5.0959 -4.807327 7.214582 
1 1 1   12   -9   12 o   55.998   4.2360   41.539   6.1490   39.587   8.5894   43.591   8.8065   54.220   6.1763   56.971   6.0098 -2.751541 8.617675 
1 1 1   12   -9   13 o   68.017   3.8997   61.095   6.8980   48.192   9.2698   77.106   10.326   59.892   6.0076   76.118   5.2263 -16.22510 7.962704 
1 1 1   12   -9   14 o   64.842   3.9278   55.609   6.6198   50.548   9.1493   61.168   9.5899   61.349   5.7788   67.625   5.4772 -6.275936 7.962015 
1 1 1   12   -9   15 o   89.777   5.1849  107.549   12.104   0.0000   0.0000  107.549   12.104  ?   ?    89.777   5.1849 0.000000 5.184866 
1 1 1   12   -9   16 o   47.723   4.6168   30.538   5.6820   36.479   8.0034   24.501   8.0681   51.750   6.0354   41.718   7.6888 10.03221 9.774648 
1 1 1   12   -9   17 o   77.096   3.7595   78.730   7.5693   79.854   10.827   77.656   10.586   76.882   5.4275   75.834   5.3803 1.048012 7.642329 
1 1 1   12   -9   18 o   41.374   4.8738   23.264   5.1651   20.655   7.2043   26.024   7.4089   37.961   7.5331   43.039   6.8190 -5.078445 10.16101 
1 1 1   12   -9   19 o  100.105   3.5788  133.131   9.3559  137.808   13.638  128.974   12.859  100.775   5.1997   97.579   5.0636 3.195885 7.257864 
1 1 1   12   -9   20 f   72.085   3.7060   69.524   6.9530   74.793   10.066   64.715   9.6155   73.896   5.2502   68.615   5.4099 5.280746 7.538704 
1 1 1   12   -9   21 o   78.448   3.6880   82.431   7.5556   88.280   11.012   77.228   10.386   79.970   5.3027   74.736   5.3571 5.234230 7.537702 
1 1 1   12   -9   22 o   91.861   3.6536  113.432   8.7648  110.433   12.205  116.626   12.594   89.149   5.2659   91.599   5.2874 -2.449921 7.462313 
1 1 1   12   -9   23 o   42.140   4.6562   24.684   5.0385   23.589   6.6330   26.176   7.7472   40.043   6.5709   41.629   7.3972 -1.585995 9.894187 
1 1 1   12   -9   25 o   37.690   7.0128   21.901   6.6486   10.953   8.6594   37.621   10.377   25.591   9.5905   47.933   8.6060 -22.34140 12.88572 
1 1 1   12   -8    0 o  166.951   3.4891  365.467   15.212  385.060   22.066  347.722   21.000  171.012   4.9410  162.507   4.9484 8.504547 6.992828 
1 1 1   12   -8    1 o  178.980   3.5697  420.097   16.685  397.570   22.772  446.207   24.516  173.750   5.0186  184.046   5.1008 -10.29546 7.155756 
1 1 1   12   -8    2 o   74.385   3.5743   72.563   6.9435   80.446   10.158   65.648   9.5130   78.003   5.0130   70.395   5.2117 7.608208 7.231349 
1 1 1   12   -8    3 o   67.163   3.6352   59.336   6.3524   63.985   9.1047   54.926   8.8672   69.524   5.0491   64.335   5.3256 5.189003 7.338639 
1 1 1   12   -8    4 o   79.496   3.5241   82.868   7.3162   80.126   10.206   85.766   10.493   77.839   5.0480   80.550   5.0131 -2.710823 7.114285 
1 1 1   12   -8    5 o  176.056   3.5882  406.530   16.497  413.692   23.699  399.795   22.980  177.194   5.1213  174.213   5.0509 2.980209 7.193011 
1 1 1   12   -8    6 o   63.122   3.7411   52.461   6.1396   46.066   8.6722   58.888   8.6931   58.793   5.7207   66.677   5.0294 -7.884327 7.617148 
1 1 1   12   -8    7 o   68.850   3.6916   62.373   6.6134   61.510   9.2044   63.294   9.5086   68.112   5.2142   69.079   5.3115 -0.9668732 7.443151 
1 1 1   12   -8    8 o   76.444   3.6479   76.674   7.2825   84.010   10.848   70.657   9.8254   79.647   5.2450   73.026   5.1857 6.620209 7.375716 
1 1 1   12   -8    9 o   57.583   5.7204   44.239   8.4885   44.239   8.4885   0.0000   0.0000   57.583   5.7204  ?   ?  0.000000 5.720383 
1 1 1   12   -8   10 o   19.559   6.8246   4.5550   4.2856   4.7719   6.1970   4.3561   5.9330   21.638   8.1123   20.979   7.9225 0.6595154 11.33910 
1 1 1   12   -8   11 o  152.294   3.5360  304.421   14.063  316.159   20.497  293.981   19.331  154.782   5.0708  149.289   4.9583 5.492874 7.092085 
1 1 1   12   -8   12 o  121.351   3.4507  193.322   10.936  202.123   15.822  185.271   15.132  123.749   4.8960  118.479   4.8905 5.269760 6.920098 
1 1 1   12   -8   13 o   51.922   4.2643   35.747   5.7312   34.899   8.1694   36.570   8.0424   50.846   6.2862   52.135   6.0175 -1.288445 8.702077 
1 1 1   12   -8   14 o   93.713   3.5682  115.467   8.7327  122.542   12.766  109.244   11.972   96.067   5.1069   90.700   5.0746 5.367043 7.199477 
1 1 1   12   -8   15 o   15.943   7.1322  -2.3372   6.0962  -2.3372   6.0962   0.0000   0.0000   15.943   7.1322  ?   ?  0.000000 7.132245 
1 1 1   12   -8   16 o   59.009   4.1494   46.259   6.3536   44.573   8.9076   48.004   9.0652   57.375   6.0354   59.608   5.9009 -2.233547 8.440809 
1 1 1   12   -8   17 o  122.794   3.5826  199.182   11.489  218.117   17.111  183.639   15.503  127.729   5.1296  117.234   5.0637 10.49413 7.207902 
1 1 1   12   -8   18 o   35.703   5.4120   17.512   4.8879   32.751   7.8687   7.9368   6.2372   48.693   6.3380   24.335   8.2425 24.35796 10.39754 
1 1 1   12   -8   19 o   75.991   3.6802   76.670   7.3034   76.217   10.632   77.074   10.049   74.843   5.4779   75.450   5.1307 -0.6067581 7.505436 
1 1 1   12   -8   20 f   26.131   6.1648   9.7553   4.1389   11.372   6.3261   8.5451   5.4728   27.811   8.1707   24.468   7.6869 3.343382 11.21819 
1 1 1   12   -8   21 o   80.908   3.6636   87.494   7.7410   87.481   10.926   87.507   10.969   79.774   5.2742   79.769   5.2957 0.4402161E-02 7.473997 
1 1 1   12   -8   22 o   47.241   4.4688   30.566   5.4478   26.243   7.6420   35.033   7.7681   42.242   7.1847   49.641   6.1219 -7.398907 9.439111 
1 1 1   12   -8   23 o   15.589   6.0491   2.5068   3.5227  -0.6068   4.5208   7.3197   5.6206   14.113   6.2374   22.528   7.8182 -8.414470 10.00150 
1 1 1   12   -7    0 f   64.800   3.6984   55.240   6.2328   64.437   9.0802   47.046   8.5707   69.801   5.0147   59.484   5.5826 10.31719 7.504172 
1 1 1   12   -7    1 o  135.718   3.3397  241.341   11.837  249.968   17.099  233.402   16.403  137.882   4.7486  133.241   4.7140 4.640594 6.691090 
1 1 1   12   -7    2 o  117.059   3.3321  179.542   10.186  175.186   14.373  183.938   14.438  115.424   4.7683  118.288   4.6738 -2.864082 6.676926 
1 1 1   12   -7    3 o  108.178   3.3281  153.335   9.4022  156.935   13.460  149.904   13.140  109.250   4.7175  106.775   4.7121 2.474564 6.667786 
1 1 1   12   -7    4 o   87.530   3.3585  100.399   7.6770  106.516   11.111   94.813   10.619   89.873   4.7510   84.766   4.8170 5.107361 6.765745 
1 1 1   12   -7    5 o   53.296   4.0048   37.488   5.5332   31.031   7.4858   45.266   8.2153   48.092   6.0973   58.351   5.4544 -10.25977 8.180957 
1 1 1   12   -7    6 o   81.216   3.4584   86.465   7.3351   87.343   10.365   85.583   10.382   81.324   4.9033   80.486   4.9635 0.8379898 6.977063 
1 1 1   12   -7    7 o   87.268   3.4151   99.832   7.7830   96.141   10.879  103.702   11.139   85.326   4.9029   88.642   4.8301 -3.316437 6.882473 
1 1 1   12   -7    8 o  143.228   3.4367  268.952   12.855  274.774   18.380  263.378   17.985  144.477   4.8714  141.449   4.8688 3.027298 6.887386 
1 1 1   12   -7    9 o   38.484   4.9539   19.819   4.8632   14.162   6.7699   25.850   6.9906   31.959   8.1008   43.761   6.2985 -11.80197 10.26126 
1 1 1   12   -7   10 o  126.123   3.4071  208.583   11.222  194.989   15.429  223.853   16.352  121.681   4.8553  130.388   4.8022 -8.707321 6.828988 
1 1 1   12   -7   11 o  113.352   3.4456  168.533   10.200  172.874   14.633  164.432   14.225  114.541   4.8919  111.713   4.8759 2.828400 6.906872 
1 1 1   12   -7   12 o  109.425   3.4841  157.136   9.9565  154.080   14.131  160.148   14.030  108.069   5.0071  110.206   4.8750 -2.136818 6.988309 
1 1 1   12   -7   13 o   90.588   3.5254  107.762   8.3400  101.312   11.916  113.955   11.677   87.385   5.2457   92.802   4.8349 -5.417183 7.133978 
1 1 1   12   -7   14 o  110.106   3.4910  159.253   10.038  164.210   14.611  154.822   13.815  111.452   5.0199  108.254   4.8866 3.197678 7.005597 
1 1 1   12   -7   15 o   94.928   3.5739  118.513   8.8600  123.838   12.989  113.880   12.116   96.529   5.1715   92.600   5.0290 3.929207 7.213547 
1 1 1   12   -7   16 o   99.737   4.9452  131.974   12.881   0.0000   0.0000  131.974   12.881  ?   ?    99.737   4.9452 0.000000 4.945234 
1 1 1   12   -7   17 o   81.046   3.6206   86.679   7.6631   87.719   10.923   85.671   10.754   80.927   5.1956   79.981   5.1763 0.9460144 7.334073 
1 1 1   12   -7   18 o   71.070   3.6852   67.014   6.8164   62.398   9.4737   71.968   9.8150   67.965   5.3816   73.107   5.1743 -5.142761 7.465548 
1 1 1   12   -7   19 o   66.709   3.7676   59.242   6.5367   60.620   9.3201   57.907   9.1704   66.827   5.3861   65.286   5.4278 1.541069 7.646679 
1 1 1   12   -7   20 o   42.478   4.4791   24.446   4.8939   20.117   6.7934   29.116   7.0561   37.431   7.2112   45.761   6.0529 -8.330467 9.414859 
1 1 1   12   -7   21 o   52.436   4.1022   37.102   5.5726   35.309   7.7198   39.053   8.0526   50.239   6.0028   52.904   5.9305 -2.665466 8.438275 
1 1 1   12   -7   22 o   14.417   6.0145   1.0014   3.7681   0.2489   5.1819   1.8459   5.4892   15.813   6.8385   17.431   7.2645 -1.617985 9.976871 
1 1 1   12   -7   23 f   72.639   3.7624   71.241   7.1128   66.411   9.6239   77.054   10.559   68.953   5.3872   74.207   5.4876 -5.254646 7.689983 
1 1 1   12   -7   26 o   44.211   4.6401   27.532   5.2775   33.794   7.8625   22.398   7.1197   47.455   6.5163   37.736   7.4888 9.719391 9.926948 
1 1 1   12   -6    2 o   46.200   4.3835   28.271   5.2255   26.564   7.2677   30.099   7.5186   44.394   6.4580   47.356   6.2307 -2.961761 8.973696 
1 1 1   12   -6    3 o  144.749   3.3713  274.478   12.744  288.474   18.587  262.060   17.507  148.145   4.8043  141.211   4.7473 6.934235 6.754139 
1 1 1   12   -6    4 o  193.978   3.6513  493.242   18.497  491.979   26.129  494.511   26.188  193.352   5.1746  193.849   5.1731 -0.4973602 7.316868 
1 1 1   12   -6    5 o   80.817   3.4549   85.591   7.2919   88.933   10.498   82.475   10.136   82.085   4.9198   79.035   4.9356 3.050415 6.968817 
1 1 1   12   -6    6 o   60.448   3.6937   48.091   5.8030   45.556   8.0792   50.792   8.3405   58.572   5.3406   61.895   5.2083 -3.323528 7.459769 
1 1 1   12   -6    7 o  105.411   4.7289  146.116   13.018   0.0000   0.0000  146.116   13.018  ?   ?   105.411   4.7289 0.000000 4.728882 
1 1 1   12   -6    8 o  138.412   3.3718  251.086   12.188  248.428   17.165  253.788   17.308  137.421   4.7831  138.898   4.7715 -1.477173 6.756126 
1 1 1   12   -6    9 o   95.887   3.4167  120.525   8.5558  126.953   12.472  114.810   11.759   98.215   4.8624   93.280   4.8439 4.934875 6.863419 
1 1 1   12   -6   10 o  140.302   3.4272  258.080   12.557  271.610   18.284  246.000   17.276  143.635   4.8744  136.704   4.8392 6.931290 6.868586 
1 1 1   12   -6   11 o  148.012   3.4729  287.302   13.424  300.822   19.579  275.308   18.440  151.115   4.9613  144.584   4.8838 6.530457 6.961723 
1 1 1   12   -6   12 o  216.138   3.9161  613.602   22.105  662.977   33.428  575.235   29.467  223.923   5.7163  208.717   5.4060 15.20607 7.867747 
1 1 1   12   -6   13 o   29.814   6.3083   12.233   4.7584   17.661   6.7635   6.9139   6.6959   35.719   7.4900   24.098   8.5212 11.62042 11.34503 
1 1 1   12   -6   14 o   85.403   3.5143   95.785   7.8381  100.292   11.392   91.733   10.801   86.987   5.0362   83.190   4.9949 3.796417 7.093081 
1 1 1   12   -6   15 o   74.946   3.6135   73.846   7.0725   78.420   10.456   69.987   9.6026   76.774   5.2463   72.547   5.1009 4.227097 7.317306 
1 1 1   12   -6   16 o   80.510   5.2473   86.389   10.972   86.389   10.972   0.0000   0.0000   80.510   5.2473  ?   ?  0.000000 5.247316 
1 1 1   12   -6   17 o  124.090   3.5089  202.889   11.371  203.489   16.124  202.296   16.039  123.705   4.9909  123.348   4.9792 0.3579178 7.049965 
1 1 1   12   -6   18 o   58.318   3.9367   45.240   5.9604   44.900   8.3363   45.596   8.5255   57.557   5.6176   57.972   5.7051 -0.4156723 8.006639 
1 1 1   12   -6   19 o   76.080   3.5482   76.621   7.0498   74.765   9.8665   78.557   10.077   74.455   5.1051   76.338   5.0836 -1.883049 7.204493 
1 1 1   12   -6   20 o   54.795   3.9270   40.172   5.5823   34.904   7.4641   46.859   8.4092   50.349   5.7815   58.521   5.5696 -8.172005 8.027848 
1 1 1   12   -6   21 o   13.351   5.6973   0.2311   3.5076   1.2259   4.4576  -1.3864   5.6838   15.749   6.5535   15.546   6.9255 0.2031145 9.534685 
1 1 1   12   -6   22 o   51.351   4.1445   35.728   5.5106   34.702   7.7145   36.797   7.8745   49.597   6.0836   51.132   6.0119 -1.535038 8.552944 
1 1 1   12   -6   23 o   19.559   6.3730   5.3754   3.7365   4.9183   5.1040   5.9033   5.4848   19.794   7.3737   21.066   7.6789 -1.272079 10.64598 
1 1 1   12   -6   25 o   8.2389   4.1333 -10.5447   3.8638 -10.9433   4.7862  -9.7988   6.5470   9.6680   4.8114   12.565   6.1283 -2.896721 7.791376 
1 1 1   12   -6   26 o   17.444   6.4812   3.9531   3.9380   6.3605   5.6340   1.6534   5.5065   20.992   7.7616   16.750   7.1427 4.242666 10.54802 
1 1 1   12   -5    4 o  126.181   3.2840  208.514   10.822  212.388   15.610  204.930   15.016  127.151   4.7010  124.914   4.6029 2.236900 6.579225 
1 1 1   12   -5    5 o  137.732   3.3557  248.485   12.070  265.502   17.690  233.662   16.511  142.143   4.7655  133.352   4.7410 8.790970 6.722075 
1 1 1   12   -5    6 o   88.615   3.3671  102.874   7.7921  104.427   11.148  101.390   10.896   89.001   4.8142   87.700   4.7754 1.300957 6.780870 
1 1 1   12   -5    7 o   41.747   4.5781   23.170   4.9092   24.355   7.1810   22.130   6.7267   42.403   6.7078   40.399   6.6041 2.004745 9.413257 
1 1 1   12   -5    8 o  137.324   3.3395  247.093   11.976  243.895   16.909  250.312   16.965  136.192   4.7542  137.981   4.7081 -1.789352 6.690944 
1 1 1   12   -5    9 o  132.942   3.3715  231.618   11.705  234.040   16.714  229.286   16.398  133.387   4.7980  132.034   4.7557 1.353317 6.755579 
1 1 1   12   -5   10 o  178.746   3.5922  418.978   16.768  400.475   23.130  439.474   24.344  174.384   5.0790  182.671   5.1031 -8.286209 7.199868 
1 1 1   12   -5   11 o   51.690   4.0654   35.301   5.4436   38.040   8.0304   32.972   7.4045   53.350   5.8603   49.633   5.8232 3.716816 8.261555 
1 1 1   12   -5   12 o  207.174   3.8424  563.461   20.789  566.575   29.769  560.495   29.044  207.165   5.5024  206.093   5.3964 1.071609 7.707016 
1 1 1   12   -5   13 o   90.774   3.4325  108.102   8.1370  109.889   11.735  106.447   11.292   91.161   4.9479   89.743   4.8361 1.417793 6.918801 
1 1 1   12   -5   14 o   96.620   3.3716  122.516   8.5075  122.652   12.262  122.390   11.813   96.285   4.8927   96.342   4.6952 -0.5709839E-01 6.781132 
1 1 1   12   -5   15 o   68.218   3.7245   61.359   6.6103   58.742   9.1242   64.250   9.5898   66.412   5.3051   69.468   5.3266 -3.056511 7.517755 
1 1 1   12   -5   16 o   80.835   3.6075   85.954   7.6155   90.502   10.926   81.657   10.620   82.495   5.0965   78.308   5.2232 4.186485 7.297667 
1 1 1   12   -5   17 o  112.768   3.5747  167.508   10.527  160.947   15.016  173.850   14.763  109.994   5.2274  114.431   4.9402 -4.436798 7.192486 
1 1 1   12   -5   18 o   22.655   6.5293   7.1190   4.0744   6.4488   5.4569   7.9633   6.1250   22.429   7.7081   24.463   8.1686 -2.033388 11.23121 
1 1 1   12   -5   19 o   20.090   6.3272   5.4636   3.7053  -2.4546   4.6547   19.162   6.1222   13.426   6.0982   37.000   6.5770 -23.57338 8.969103 
1 1 1   12   -5   20 o   62.281   3.6545   51.645   5.9180   55.604   8.5265   47.965   8.2207   64.042   5.1414   59.357   5.3611 4.684959 7.428025 
1 1 1   12   -5   21 o   11.371   5.2458  -2.5802   3.6280   1.6001   5.2458  -6.4130   5.0230   17.145   7.1196   11.883   5.6885 5.261793 9.113092 
1 1 1   12   -5   22 o   54.272   4.0698   39.791   5.7262   31.148   7.6271   50.956   8.6687   46.831   6.4042   60.631   5.5358 -13.80064 8.465181 
1 1 1   12   -5   23 o   48.822   4.2648   32.522   5.3831   32.592   7.5720   32.451   7.6543   47.767   6.2174   47.600   6.3132 0.1666031 8.860731 
1 1 1   12   -5   25 o   40.633   5.0393   23.377   5.2327   33.410   7.6993   14.764   7.1334   47.666   6.3425   30.001   8.6372 17.66500 10.71580 
1 1 1   12   -5   26 o   24.853   8.1091   9.9194   6.0486   0.0000   0.0000   9.9194   6.0486  ?   ?    24.853   8.1091 0.000000 8.109082 
1 1 1   12   -4    0 o   99.512   3.2415  129.644   8.4240  138.860   12.285  121.464   11.573  102.855   4.5735   96.193   4.6071 6.661644 6.491707 
1 1 1   12   -4    1 o  147.447   3.3240  284.665   12.799  279.519   17.981  289.951   18.223  145.904   4.7190  148.606   4.6957 -2.701797 6.657218 
1 1 1   12   -4    5 o   88.062   3.3219  101.559   7.6395   96.460   10.788  106.688   10.820   85.546   4.8489   90.019   4.6179 -4.472740 6.696058 
1 1 1   12   -4    6 o   43.839   4.3543   25.471   4.9192   39.669   7.5415   14.956   6.4898   54.647   5.3531   32.932   7.6862 21.71540 9.366617 
1 1 1   12   -4    7 o   69.920   3.4621   64.058   6.3218   70.383   9.1942   58.386   8.7065   73.013   4.8495   66.436   5.0562 6.577240 7.005903 
1 1 1   12   -4    8 o  162.925   3.4511  347.846   14.684  359.192   21.258  337.492   20.307  165.256   4.9258  160.203   4.8538 5.052811 6.915386 
1 1 1   12   -4    9 f  145.677   3.4192  278.116   13.008  293.063   18.973  264.858   17.869  149.262   4.8673  141.908   4.8217 7.354797 6.851212 
1 1 1   12   -4   10 o   43.195   4.3952   24.763   4.8889   25.922   7.1560   23.748   6.6949   43.815   6.4466   41.930   6.3095 1.885303 9.020388 
1 1 1   12   -4   11 o   47.046   4.2157   29.301   5.1245   28.922   7.0965   29.714   7.4078   46.414   5.9948   47.015   6.1833 -0.6007881 8.612252 
1 1 1   12   -4   12 o  114.905   3.3667  173.089   10.103  173.435   14.430  172.758   14.149  114.782   4.8139  114.574   4.7288 0.2080688 6.747965 
1 1 1   12   -4   13 f  165.863   3.5576  360.963   15.410  358.019   21.853  363.876   21.733  164.773   5.0784  166.137   5.0091 -1.364319 7.133117 
1 1 1   12   -4   14 o   14.380   6.0317   0.4601   3.8201  -0.9205   5.6510   1.6219   5.1841   16.254   7.0846   17.546   7.1597 -1.291832 10.07242 
1 1 1   12   -4   15 o   65.455   3.6999   56.481   6.2987   58.871   9.0975   54.279   8.7292   66.510   5.2812   63.846   5.2828 2.663544 7.469873 
1 1 1   12   -4   16 o   65.772   3.7302   57.095   6.3809   51.540   8.7142   63.517   9.3692   62.103   5.4276   69.041   5.2354 -6.937908 7.541089 
1 1 1   12   -4   17 o   77.545   4.0174   79.555   8.1077   69.941   12.292   86.957   10.787   71.882   6.6227   80.753   5.1416 -8.870956 8.384292 
1 1 1   12   -4   18 o  116.501   3.4920  179.028   10.624  176.980   14.968  181.106   15.082  115.237   4.9738  116.582   4.9538 -1.344933 7.019948 
1 1 1   12   -4   19 o  103.870   3.4546  142.574   9.3709  159.576   13.912  128.454   12.679  109.247   4.8763   97.852   4.9778 11.39461 6.968257 
1 1 1   12   -4   20 o   16.027   6.0821   2.6162   3.5075   3.4983   4.5926   1.3814   5.4336   18.295   6.9556   17.333   7.2259 0.9626999 10.02965 
1 1 1   12   -4   21 o   46.663   4.3364   29.425   5.2239   35.046   7.4630   24.025   7.3147   50.335   5.7823   40.978   7.0919 9.357231 9.150434 
1 1 1   12   -4   22 o   32.198   5.1591   14.462   4.1917   9.7499   5.4721   21.153   6.5206   25.725   7.6110   38.314   6.7641 -12.58982 10.18234 
1 1 1   12   -4   23 o   32.296   7.3217   15.598   6.0329   13.568   7.2238   20.277   10.968   29.512   8.7478   34.717   10.878 -5.205294 13.95903 
1 1 1   12   -4   25 o   33.565   7.4950   17.492   6.4037   0.0000   0.0000   17.492   6.4037  ?   ?    33.565   7.4950 0.000000 7.495048 
1 1 1   12   -4   26 o   44.701   4.8272   28.210   5.5457   31.203   8.1362   25.613   7.5791   45.173   7.1337   40.622   7.4177 4.550781 10.29137 
1 1 1   12   -3    0 o  127.138   3.2073  211.570   10.649  214.893   15.223  208.385   14.902  127.977   4.5549  126.028   4.5278 1.949310 6.422492 
1 1 1   12   -3    1 o   55.643   3.6470   40.727   5.2702   48.691   7.9593   34.509   7.0328   60.675   5.0696   50.960   5.3651 9.714428 7.381354 
1 1 1   12   -3    2 o   94.540   3.2244  116.997   7.9609  119.174   11.427  114.944   11.097   95.294   4.5915   93.593   4.5403 1.701187 6.457268 
1 1 1   12   -3    6 o  111.067   3.2355  161.525   9.3846  168.926   13.674  154.935   12.903  113.421   4.6166  108.631   4.5482 4.789330 6.480660 
1 1 1   12   -3    7 o   80.903   3.3432   85.731   7.0636   81.404   9.8952   90.227   10.086   78.554   4.8472   82.743   4.6870 -4.189087 6.742631 
1 1 1   12   -3    8 o  110.047   3.2991  158.633   9.4813  158.249   13.447  159.013   13.370  109.736   4.6923  110.006   4.6540 -0.2702866 6.608941 
1 1 1   12   -3    9 o  145.551   3.3787  277.582   12.843  284.058   18.491  271.546   17.850  146.979   4.8174  143.718   4.7560 3.260849 6.769536 
1 1 1   12   -3   10 o  145.089   3.4102  275.875   12.921  294.662   18.980  259.648   17.640  149.668   4.8560  140.505   4.8074 9.163132 6.833198 
1 1 1   12   -3   11 f  103.132   3.3100  139.380   8.9150  124.056   12.004  158.227   13.312   97.116   4.7331  109.694   4.6471 -12.57730 6.633084 
1 1 1   12   -3   12 o  106.967   3.3603  149.984   9.3869  149.516   13.285  150.451   13.266  106.591   4.7723  106.928   4.7506 -0.3362350 6.733721 
1 1 1   12   -3   13 o  105.244   3.3501  145.237   9.2077  148.726   13.238  141.966   12.816  106.274   4.7697  103.838   4.7261 2.435188 6.714585 
1 1 1   12   -3   14 o  146.544   3.4504  281.811   13.205  290.641   19.046  273.638   18.324  148.445   4.9130  144.050   4.8709 4.395477 6.918324 
1 1 1   12   -3   15 o   31.479   5.4394   13.474   4.3098   11.017   6.0301   16.041   6.1622   28.228   7.8793   34.042   7.1584 -5.813932 10.64551 
1 1 1   12   -3   16 o   65.839   3.7038   57.193   6.3425   60.771   9.0681   53.766   8.8742   67.548   5.1800   63.455   5.4067 4.092697 7.487609 
1 1 1   12   -3   17 o   57.350   5.6574   44.223   8.3628   44.223   8.3628   0.0000   0.0000   57.350   5.6574  ?   ?  0.000000 5.657432 
1 1 1   12   -3   18 o   20.399   6.5150   5.5408   3.9180   8.0159   5.5975   3.1635   5.4859   24.328   7.7890   19.124   7.5122 5.203554 10.82137 
1 1 1   12   -3   19 o   37.799   4.9712   19.414   4.7883   23.275   6.8152   15.652   6.7289   40.892   6.6071   32.998   7.9110 7.894482 10.30717 
1 1 1   12   -3   20 o   30.451   5.2299   12.813   4.0092   15.494   5.5067   9.7879   5.8484   33.097   6.6024   26.201   7.8950 6.896235 10.29187 
1 1 1   12   -3   21 o   48.490   4.1442   31.658   5.1975   29.842   7.0900   33.768   7.6418   46.316   6.0029   49.276   6.0664 -2.960815 8.534385 
1 1 1   12   -3   22 o   17.368   6.3222   3.6372   3.7161   1.8806   5.1531   5.5405   5.3639   17.158   7.0851   20.866   7.5956 -3.708271 10.38713 
1 1 1   12   -3   24 o   36.107   6.0202   18.834   5.4768   20.508   7.0234   16.238   8.7483   36.747   7.5705   31.377   9.6960 5.370691 12.30143 
1 1 1   12   -3   25 o   32.087   5.5643   14.909   4.4936   15.169   6.2162   14.624   6.5033   31.074   7.6994   30.258   8.0784 0.8162441 11.15979 
1 1 1   12   -3   26 o   28.380   6.1999   12.099   4.4665   16.984   6.4765   7.6681   6.1679   32.697   7.7102   22.529   8.1536 10.16806 11.22175 
1 1 1   12   -2    0 o   83.459   3.1893   91.156   6.9514   83.215   9.6197   99.833   10.056   79.507   4.6533   87.139   4.4337 -7.632332 6.427341 
1 1 1   12   -2    1 o  135.845   3.2260  241.523   11.444  237.181   16.169  245.881   16.201  134.457   4.6048  136.911   4.5311 -2.454208 6.460266 
1 1 1   12   -2    2 o  139.629   3.2231  255.178   11.753  274.903   17.336  238.401   15.988  144.749   4.5860  134.803   4.5415 9.945938 6.454163 
1 1 1   12   -2    3 o   74.873   3.3101   73.391   6.4723   80.074   9.4669   67.525   8.8688   77.971   4.6707   71.563   4.7729 6.408211 6.678020 
1 1 1   12   -2    6 o   77.350   3.3487   78.350   6.7645   80.472   9.7620   76.390   9.3822   78.125   4.8080   76.121   4.7432 2.004753 6.753897 
1 1 1   12   -2    7 o   53.067   3.6569   37.077   5.0369   43.414   7.3274   31.401   6.9353   57.262   4.9485   48.525   5.5739 8.737576 7.453653 
1 1 1   12   -2    8 o   46.727   4.1436   28.872   5.0039   22.477   6.9216   35.873   7.2425   40.706   6.7474   51.922   5.4212 -11.21576 8.655470 
1 1 1   12   -2    9 o  136.028   3.3238  242.404   11.807  245.309   16.794  239.565   16.605  136.617   4.7070  135.008   4.7095 1.609299 6.658475 
1 1 1   12   -2   10 o  125.491   3.3444  206.341   10.960  208.195   15.578  204.524   15.424  125.835   4.7404  124.722   4.7353 1.113464 6.700380 
1 1 1   12   -2   11 o   63.848   3.5532   53.610   5.9011   61.955   8.6756   46.425   8.0502   68.450   4.8854   59.135   5.2679 9.314201 7.184516 
1 1 1   12   -2   12 o  203.441   3.7415  542.987   19.878  547.718   28.352  538.414   27.878  203.833   5.3262  202.110   5.2818 1.722794 7.501075 
1 1 1   12   -2   13 o   15.695   6.1118   2.0262   3.6061  -0.2272   4.9961   4.4769   5.2102   15.767   6.7657   20.377   7.4756 -4.609531 10.08257 
1 1 1   12   -2   14 o  162.553   3.5289  346.799   14.981  338.884   20.941  355.096   21.440  160.273   5.0031  164.062   5.0040 -3.788620 7.076087 
1 1 1   12   -2   15 o   20.641   6.6360   5.5458   4.0598   5.4354   5.6986   5.6597   5.7853   21.787   7.8442   22.095   7.9090 -0.3084354 11.13925 
1 1 1   12   -2   16 o   60.378   3.8593   48.168   6.0535   55.979   8.9498   41.580   8.2187   64.779   5.3379   55.668   5.7354 9.110725 7.835081 
1 1 1   12   -2   17 o   57.614   4.0086   43.992   5.9938   49.654   8.8383   39.172   8.1558   60.810   5.6293   53.879   5.8923 6.931232 8.149154 
1 1 1   12   -2   18 o   61.254   5.5365   50.593   8.7608   0.0000   0.0000   50.593   8.7608  ?   ?    61.254   5.5365 0.000000 5.536503 
1 1 1   12   -2   19 o   70.063   3.7369   65.162   6.8128   79.456   10.174   53.541   9.1732   76.867   5.0970   62.817   5.6523 14.05008 7.611050 
1 1 1   12   -2   20 o   79.046   3.5338   82.784   7.2948   88.305   10.427   77.491   10.209   80.939   4.9569   75.684   5.1967 5.254128 7.181706 
1 1 1   12   -2   21 o   51.380   4.0410   35.473   5.3784   41.802   7.6678   29.342   7.5460   55.223   5.3854   45.674   6.5107 9.549175 8.449377 
1 1 1   12   -2   22 o   77.916   3.6274   81.075   7.3812   75.050   10.196   87.708   10.699   73.864   5.3216   80.003   5.1481 -6.138863 7.404212 
1 1 1   12   -2   24 o   19.496   6.5082   5.3475   3.8881   5.1762   5.3374   5.5412   5.6754   20.101   7.5301   20.678   7.7612 -0.5771046 10.81384 
1 1 1   12   -2   25 o   66.356   5.8384   63.316   10.014   0.0000   0.0000   63.316   10.014  ?   ?    66.356   5.8384 0.000000 5.838356 
1 1 1   12   -2   26 o   35.215   5.7616   18.152   5.1154   30.264   7.9026   9.4173   6.7110   44.593   7.0178   24.330   8.5374 20.26286 11.05154 
1 1 1   12   -1    0 o  217.004   3.7016  616.686   20.977  614.689   29.616  618.697   29.717  216.337   5.2420  217.041   5.2428 -0.7039642 7.413906 
1 1 1   12   -1    1 o   79.766   3.2342   83.268   6.7372   81.032   9.5435   85.489   9.5123   78.453   4.6793   80.609   4.5371 -2.155708 6.517760 
1 1 1   12   -1    2 o   76.255   3.2551   76.106   6.4822   82.528   9.4814   70.470   8.8824   79.182   4.6050   73.139   4.6748 6.043114 6.562053 
1 1 1   12   -1    3 o  126.395   3.2238  209.104   10.641  207.352   15.082  210.839   15.016  125.710   4.5941  126.770   4.5357 -1.060417 6.455911 
1 1 1   12   -1    6 o   38.046   4.5124   19.261   4.3960   15.452   5.8386   24.247   6.6799   33.601   6.8850   42.450   6.2092 -8.848526 9.271363 
1 1 1   12   -1    7 o   72.612   3.3857   69.056   6.4203   66.712   8.9906   71.495   9.1713   71.089   4.8722   73.617   4.7967 -2.527832 6.837121 
1 1 1   12   -1    8 o   92.197   3.2672  111.328   7.8666  104.500   10.911  118.720   11.353   89.059   4.7079   95.072   4.5724 -6.012985 6.562879 
1 1 1   12   -1    9 o   56.443   3.7150   41.946   5.4453   42.015   7.7934   41.880   7.6115   56.237   5.3719   56.167   5.2500 0.6972504E-01 7.511270 
1 1 1   12   -1   10 o  124.391   3.2928  202.712   10.697  206.146   15.395  199.508   14.873  125.224   4.7077  123.206   4.6223 2.017738 6.597596 
1 1 1   12   -1   11 o   91.292   3.3270  109.210   7.9319  101.486   11.069  117.364   11.372   87.700   4.8518   94.486   4.6087 -6.786247 6.691791 
1 1 1   12   -1   12 o  157.995   3.4513  327.253   14.240  373.078   21.898  293.672   18.746  168.331   4.9813  149.390   4.8049 18.94119 6.920986 
1 1 1   12   -1   13 f   56.865   3.9001   42.656   5.7568   53.866   8.7470   34.090   7.6463   63.686   5.3076   50.441   5.9171 13.24498 7.948719 
1 1 1   12   -1   14 o   61.583   3.6877   49.975   5.9034   46.098   8.3478   53.853   8.3496   58.802   5.4999   63.689   5.0618 -4.886753 7.474688 
1 1 1   12   -1   15 o   79.500   3.4654   82.980   7.1948   89.999   10.480   76.723   9.8952   82.432   4.8901   76.059   5.0097 6.372032 7.000709 
1 1 1   12   -1   16 o  145.993   3.4625  280.089   13.201  263.866   18.228  297.988   19.145  141.237   4.9418  150.114   4.8837 -8.877213 6.947820 
1 1 1   12   -1   17 o  125.497   3.4569  207.247   11.330  220.404   16.622  195.832   15.483  128.904   4.9378  121.529   4.8784 7.375137 6.941241 
1 1 1   12   -1   18 o   53.864   5.6691   39.291   7.8549   39.291   7.8549   0.0000   0.0000   53.864   5.6691  ?   ?  0.000000 5.669105 
1 1 1   12   -1   19 f   9.9649   4.7154  -3.6967   3.2537  -7.2073   4.0564   2.6364   5.4483   9.8994   4.8273   18.503   7.4151 -8.603369 8.847997 
1 1 1   12   -1   20 o   13.730   5.8149   0.3680   3.6060  -1.1719   4.9106   2.1701   5.3123   14.656   6.4877   17.837   7.2597 -3.181741 9.736206 
1 1 1   12   -1   21 o   26.549   6.1059   10.055   4.1451   6.6167   5.7072   13.892   6.0302   22.378   7.8719   30.792   7.5556 -8.413944 10.91115 
1 1 1   12   -1   23 o   12.097   5.3947  -0.9854   3.4581  -3.5538   4.6138   2.3073   5.2240   12.458   5.8048   17.449   7.1614 -4.991755 9.218518 
1 1 1   12   -1   24 o   42.070   4.7511   24.621   5.1285   19.240   6.8633   31.424   7.7172   35.471   7.6353   46.403   6.5504 -10.93213 10.06009 
1 1 1   12   -1   25 o   47.150   4.3814   30.835   5.3334   31.194   7.5150   30.471   7.5703   45.947   6.4399   45.282   6.5954 0.6648026 9.218023 
1 1 1   12   -1   26 o   16.561   6.5192   2.9991   4.1396  -5.1636   5.6805   12.243   6.0451   13.051   6.1915   27.508   7.9603 -14.45765 10.08465 
1 1 1   12    0    0 o  182.193   3.4501  434.517   16.415  454.486   24.090  417.208   22.429  186.086   4.9572  178.317   4.8163 7.769394 6.911601 
1 1 1   12    0    1 o   96.501   3.1557  121.856   7.9529  128.917   11.609  115.612   10.917   99.150   4.4834   93.897   4.4521 5.253342 6.318345 
1 1 1   12    0    2 o  125.898   3.1894  207.432   10.486  212.425   15.155  202.845   14.525  127.256   4.5602  124.365   4.4722 2.891716 6.387184 
1 1 1   12    0    3 o   61.324   3.5020   49.401   5.5851   50.390   8.0248   48.472   7.7780   61.743   5.0203   60.558   4.9617 1.185139 7.058472 
1 1 1   12    0    6 o  102.473   3.1815  137.468   8.5139  151.219   12.589  125.877   11.558  107.340   4.4909   97.931   4.5193 9.409439 6.371216 
1 1 1   12    0    7 o   33.048   4.9979   14.673   4.1788   6.7601   5.6845   23.977   6.1639   23.329   7.8690   42.291   5.7284 -18.96248 9.733211 
1 1 1   12    0    8 o   64.688   3.5219   54.992   5.9274   60.834   8.6543   49.830   8.1349   67.851   4.9174   61.339   5.1253 6.511700 7.102770 
1 1 1   12    0    9 o  167.036   3.4475  365.589   15.039  353.345   20.892  378.756   21.665  163.929   4.8801  169.719   4.8881 -5.790283 6.907143 
1 1 1   12    0   10 f  103.774   3.2424  141.071   8.7871  131.372   12.172  151.629   12.699   99.973   4.6620  107.424   4.5266 -7.451706 6.498004 
1 1 1   12    0   11 o  167.817   3.4965  369.173   15.324  370.887   21.874  367.521   21.473  167.867   4.9897  167.122   4.9201 0.7453156 7.007432 
1 1 1   12    0   12 o  190.137   3.6195  474.149   17.973  501.889   26.594  450.828   24.384  195.157   5.2181  185.018   5.0465 10.13908 7.259177 
1 1 1   12    0   13 o   66.402   3.5487   58.006   6.1316   60.913   8.8731   55.350   8.4827   67.797   5.0477   64.605   5.0684 3.191826 7.153185 
1 1 1   12    0   14 o   50.847   4.1104   34.216   5.4114   44.607   8.0686   25.721   7.2954   57.851   5.4032   43.514   6.6294 14.33699 8.552376 
1 1 1   12    0   15 o   37.421   5.0116   18.816   4.7746   24.927   6.9360   13.312   6.5826   42.843   6.3950   30.898   8.0698 11.94446 10.29649 
1 1 1   12    0   16 o  140.944   3.4845  261.116   12.826  275.704   18.809  248.439   17.535  144.327   4.9904  137.039   4.8995 7.288879 6.993524 
1 1 1   12    0   17 o   41.935   4.3726   23.501   4.7182   24.502   6.5734   22.437   6.7764   42.384   6.1158   40.366   6.6605 2.017208 9.042394 
1 1 1   12    0   18 o   53.544   4.0229   38.164   5.5842   34.951   7.5992   41.936   8.2332   50.686   5.8483   55.609   5.7525 -4.922569 8.203259 
1 1 1   12    0   19 o   33.328   5.0700   15.200   4.2736   11.882   5.5439   20.058   6.7091   28.828   7.3434   37.693   7.0755 -8.865007 10.19746 
1 1 1   12    0   20 o   86.317   3.5482   98.799   7.9983   99.960   11.418   97.681   11.208   85.983   5.1077   85.015   5.0713 0.9683533 7.197667 
1 1 1   12    0   21 o   80.680   8.0568   94.028   16.749   0.0000   0.0000   94.028   16.749  ?   ?    80.680   8.0568 0.000000 8.056849 
1 1 1   12    0   23 o   15.158   6.1081   1.8472   3.7192   1.1120   5.3779   2.5211   5.1490   16.641   7.0767   17.536   7.1432 -0.8944664 10.05513 
1 1 1   12    0   24 o   57.321   4.1361   44.943   6.1499   41.526   8.2151   49.300   9.2759   53.819   5.9441   58.489   6.1657 -4.669418 8.564358 
1 1 1   12    0   25 o   34.286   5.4593   16.984   4.7243   12.992   6.2298   22.387   7.2476   28.420   8.0356   37.913   7.5848 -9.493078 11.04984 
1 1 1   12    1    0 o  146.281   3.2079  280.015   12.255  279.062   17.349  280.965   17.313  145.872   4.5542  146.372   4.5291 -0.4998932 6.422912 
1 1 1   12    1    1 o   52.470   3.5946   36.217   4.8958   38.671   7.0812   33.969   6.7764   54.036   5.0775   50.595   5.2027 3.440609 7.269736 
1 1 1   12    1    2 o  192.452   3.5426  484.974   17.805  475.957   24.996  494.262   25.368  190.387   5.0273  194.018   5.0066 -3.630981 7.095104 
1 1 1   12    1    3 o  164.114   3.3530  352.599   14.370  347.792   20.204  357.521   20.444  162.780   4.7527  165.043   4.7432 -2.262878 6.714625 
1 1 1   12    1    6 o   46.165   3.9663   28.144   4.7354   26.191   6.7962   29.987   6.6017   44.182   6.0489   47.442   5.4261 -3.259598 8.126014 
1 1 1   12    1    7 o  137.837   3.2865  248.805   11.830  240.529   16.648  257.247   16.815  135.317   4.7110  139.960   4.6003 -4.642899 6.584538 
1 1 1   12    1    8 o   78.736   3.3755   81.210   6.9408   84.843   9.9475   77.763   9.6893   80.210   4.7704   76.765   4.8583 3.445618 6.808759 
1 1 1   12    1    9 o  124.417   3.2741  202.767   10.638  197.319   14.864  208.487   15.232  122.538   4.6447  125.961   4.6305 -3.422440 6.558562 
1 1 1   12    1   10 o  205.099   3.7023  551.591   19.830  542.675   27.845  560.767   28.249  203.004   5.2522  206.364   5.2417 -3.359772 7.420289 
1 1 1   12    1   11 o  168.761   3.4955  373.349   15.405  361.418   21.363  386.275   22.237  165.720   4.9361  171.315   4.9703 -5.594803 7.004909 
1 1 1   12    1   12 o   78.252   3.3614   80.267   6.8692   83.372   9.7208   77.170   9.7082   79.468   4.7049   76.410   4.8908 3.057785 6.786445 
1 1 1   12    1   13 o   69.431   3.5127   63.403   6.3485   70.465   9.2295   57.062   8.7462   72.972   4.8711   65.578   5.1483 7.393570 7.087551 
1 1 1   12    1   14 o   93.736   3.3540  115.284   8.2103  125.024   12.017  106.757   11.244   97.386   4.7249   89.851   4.8094 7.534943 6.742033 
1 1 1   12    1   15 o   95.106   3.3950  118.772   8.4322  113.117   11.598  125.114   12.281   92.430   4.8214   97.334   4.8316 -4.903236 6.825676 
1 1 1   12    1   16 o  111.523   3.4237  163.494   9.9714  158.069   13.839  169.351   14.380  109.292   4.8486  113.119   4.8678 -3.826889 6.870568 
1 1 1   12    1   17 o  103.792   3.4518  141.872   9.3563  141.963   13.224  141.782   13.240  103.381   4.8981  103.312   4.9071 0.6899261E-01 6.933378 
1 1 1   12    1   18 o  105.523   3.4279  146.952   9.4466  145.593   13.336  148.322   13.384  104.464   4.8882  105.452   4.8599 -0.9877167 6.892967 
1 1 1   12    1   19 o   43.291   6.5995   26.117   7.2250   0.0000   0.0000   26.117   7.2250  ?   ?    43.291   6.5995 0.000000 6.599490 
1 1 1   12    1   20 o   58.843   3.7648   46.217   5.7551   52.971   8.1096   39.364   8.1686   62.506   5.0101   53.410   5.9578 9.095310 7.784422 
1 1 1   12    1   22 o   41.948   4.4499   24.070   4.8004   27.183   6.7626   20.908   6.8152   43.796   6.0763   37.746   7.1760 6.050541 9.403028 
1 1 1   12    1   23 o   89.305   3.6020  107.086   8.4006  106.198   11.757  108.012   12.007   87.545   5.1655   88.223   5.2349 -0.6785507 7.354362 
1 1 1   12    1   24 o   19.181   6.6656   5.1169   4.0862   5.6960   5.4708   4.3862   6.1453   20.565   7.6394   19.787   7.8940 0.7785759 10.98526 
1 1 1   12    1   25 o   11.130   5.2343  -3.4048   3.8990  -0.0969   5.3202  -7.2427   5.7307   15.358   6.7780   12.306   5.9385 3.051686 9.011496 
1 1 1   12    2    0 o  108.815   3.0782  154.927   8.7473  162.626   12.691  147.960   12.073  111.371   4.3636  106.232   4.3517 5.139549 6.162676 
1 1 1   12    2    1 o   27.422   5.3118   10.213   3.6665   8.3859   5.0884   12.186   5.2879   24.978   7.3250   29.805   6.9256 -4.826878 10.08069 
1 1 1   12    2    2 o   81.278   3.1903   86.460   6.7717   87.945   9.6705   85.031   9.4855   81.751   4.5476   80.383   4.5371 1.368202 6.423873 
1 1 1   12    2    3 o   75.088   3.3388   73.815   6.5472   72.275   9.2383   75.369   9.2800   74.045   4.8035   75.631   4.7221 -1.586197 6.735830 
1 1 1   12    2    5 o   73.205   3.3057   70.166   6.3196   72.260   8.9999   68.128   8.8760   74.043   4.6784   71.875   4.7556 2.168457 6.671086 
1 1 1   12    2    6 o  118.580   3.2331  184.108   10.012  181.993   14.133  186.238   14.186  117.734   4.5966  119.104   4.5607 -1.370354 6.475215 
1 1 1   12    2    7 o   20.061   6.2386   5.2806   3.6152   4.1654   5.1021   6.4051   5.1232   19.983   7.3866   22.527   7.4685 -2.543606 10.50429 
1 1 1   12    2    8 o  207.732   3.6915  565.667   20.026  577.660   28.951  554.664   27.732  209.493   5.2917  205.318   5.1720 4.175568 7.399442 
1 1 1   12    2    9 o  139.356   3.3213  254.417   12.087  248.773   17.054  260.114   17.135  137.566   4.7470  140.683   4.6638 -3.117020 6.654722 
1 1 1   12    2   10 o  129.609   3.2981  220.091   11.163  216.027   15.699  224.248   15.877  128.185   4.6897  130.608   4.6547 -2.422806 6.607550 
1 1 1   12    2   11 o   81.770   3.3384   87.626   7.1290   85.227   9.9419   90.166   10.228   80.354   4.7589   82.657   4.7583 -2.303368 6.729722 
1 1 1   12    2   12 o  149.320   3.3904  292.335   13.221  282.022   18.270  303.672   19.156  146.368   4.7797  151.870   4.8300 -5.501190 6.795178 
1 1 1   12    2   13 o  137.088   3.3567  246.497   12.017  233.601   16.476  261.155   17.567  133.158   4.7380  140.782   4.7780 -7.623749 6.728870 
1 1 1   12    2   14 o   97.406   3.3863  124.517   8.6140  128.925   12.148  120.058   12.217   98.884   4.7041   95.255   4.9279 3.628838 6.812706 
1 1 1   12    2   15 o  113.511   3.4205  169.257   10.140  154.158   13.848  186.706   14.887  107.988   4.9105  118.876   4.7954 -10.88823 6.863572 
1 1 1   12    2   16 o  102.171   3.4161  137.286   9.1148  151.656   13.352  124.746   12.473  107.022   4.7774   96.895   4.9457 10.12653 6.876310 
1 1 1   12    2   17 o   48.681   4.1774   31.589   5.2594   34.492   7.5213   28.811   7.3573   50.423   5.8185   45.875   6.3080 4.548359 8.581749 
1 1 1   12    2   18 o   44.711   4.5084   26.865   5.1924   35.275   7.3902   18.666   7.2970   50.917   5.6532   36.099   7.9548 14.81823 9.758939 
1 1 1   12    2   19 o   55.938   5.6782   42.738   8.1800   42.738   8.1800   0.0000   0.0000   55.938   5.6782  ?   ?  0.000000 5.678213 
1 1 1   12    2   21 o   57.307   3.9064   44.170   5.8114   42.701   8.0236   45.790   8.4285   55.497   5.6133   57.438   5.6940 -1.940777 7.995724 
1 1 1   12    2   22 o   13.186   5.6013   0.4244   3.3626   2.4867   4.7246  -1.6927   4.7870   17.081   6.8840   13.870   6.2528 3.211391 9.299790 
1 1 1   12    2   23 o   22.499   6.8477   7.4761   4.3836   4.7574   6.2223   10.155   6.1765   20.356   7.9992   25.732   8.1759 -5.375343 11.43824 
1 1 1   12    2   24 o   14.437   6.1830   0.6366   4.1581  -0.8314   5.4801   2.6285   6.3836   15.168   6.7754   18.528   7.7855 -3.359784 10.32089 
1 1 1   12    2   25 o   49.702   6.5085   36.761   8.2450   36.761   8.2450   0.0000   0.0000   49.702   6.5085  ?   ?  0.000000 6.508471 
1 1 1   12    3    0 o   29.562   5.0355   11.792   3.7482   8.4953   5.2687   15.171   5.3334   25.176   7.4727   33.394   6.3476 -8.218605 9.804812 
1 1 1   12    3    1 o  204.801   3.5850  549.293   19.174  551.015   27.216  547.597   27.018  204.817   5.0881  204.186   5.0667 0.6311035 7.180556 
1 1 1   12    3    2 o  154.153   3.2682  311.068   13.157  313.091   18.774  309.116   18.443  154.455   4.6545  153.480   4.6014 0.9749756 6.544990 
1 1 1   12    3    5 o  229.886   3.8181  692.645   22.922  669.670   31.602  718.150   33.297  225.633   5.3632  233.627   5.4575 -7.994110 7.651651 
1 1 1   12    3    6 o   83.436   3.2051   91.154   6.9837   89.438   9.8508   92.888   9.9023   82.400   4.5961   83.989   4.5314 -1.589165 6.454225 
1 1 1   12    3    7 f   48.676   3.9239   31.271   4.9455   27.185   6.8950   35.600   7.0975   45.013   6.0159   51.741   5.3289 -6.727589 8.036698 
1 1 1   12    3    8 o   78.827   3.2824   81.393   6.7571   77.363   9.5126   85.498   9.5999   76.569   4.7811   80.541   4.5830 -3.972374 6.622942 
1 1 1   12    3    9 o   24.912   6.1959   8.5191   4.0142   6.2555   5.5762   10.954   5.7835   22.664   7.7917   28.244   7.6513 -5.579681 10.92031 
1 1 1   12    3   10 o  194.807   3.6343  497.624   18.489  509.874   26.727  486.382   25.604  196.757   5.2016  192.202   5.1010 4.554535 7.285361 
1 1 1   12    3   11 o   77.039   3.4102   77.803   6.8610   82.220   9.9394   73.782   9.4826   78.893   4.8477   74.712   4.8870 4.181107 6.883488 
1 1 1   12    3   12 o  146.924   3.3950  283.090   13.026  258.498   17.415  314.325   19.627  140.106   4.7597  154.467   4.8654 -14.36086 6.806393 
1 1 1   12    3   13 o  105.295   3.3252  145.445   9.1435  139.134   12.670  152.306   13.209  102.743   4.7219  107.500   4.7051 -4.757088 6.665900 
1 1 1   12    3   14 o   49.189   4.1731   32.076   5.3102   32.626   7.3399   31.472   7.6919   49.270   5.8166   48.274   6.2480 0.9963379 8.536343 
1 1 1   12    3   15 o  126.088   3.4153  208.927   11.246  214.266   16.094  203.832   15.721  127.280   4.8419  124.140   4.8492 3.140144 6.852696 
1 1 1   12    3   16 o   49.025   4.1430   31.968   5.2546   28.788   7.2649   35.456   7.6094   45.974   6.2099   51.225   5.7898 -5.251591 8.490263 
1 1 1   12    3   17 o   55.542   3.9155   41.011   5.6431   39.922   7.8035   42.205   8.1702   54.302   5.5822   55.812   5.6849 -1.509090 7.967342 
1 1 1   12    3   18 o   63.656   3.8130   53.892   6.3095   51.123   8.8612   56.739   8.9861   61.355   5.5917   64.758   5.3618 -3.402809 7.747019 
1 1 1   12    3   20 o  108.053   3.5692  155.392   10.072  151.127   14.072  159.871   14.421  105.520   5.1065  108.546   5.0874 -3.025200 7.208198 
1 1 1   12    3   21 o   29.579   5.6160   12.410   4.1795   9.4063   5.4265   16.791   6.5530   25.259   7.6035   33.568   7.6460 -8.308910 10.78307 
1 1 1   12    3   22 o   66.606   4.4927   60.627   7.7692   60.774   9.1598   60.250   14.667   66.079   5.3540   62.159   9.3230 3.920109 10.75099 
1 1 1   12    3   23 o   63.955   4.0492   55.772   6.7281   64.215   10.061   48.943   9.0491   67.202   5.7893   58.431   6.0162 8.771214 8.349320 
1 1 1   12    3   24 o   31.889   5.6819   14.838   4.5584   19.591   6.6471   10.619   6.2631   35.557   7.3991   25.746   8.2387 9.811443 11.07352 
1 1 1   12    3   25 o   33.148   6.1722   16.400   5.1464   15.021   7.1717   17.865   7.3894   29.944   8.6719   32.825   8.5389 -2.881340 12.17025 
1 1 1   12    4    0 o  140.785   3.1798  259.420   11.691  260.802   16.524  258.035   16.542  140.994   4.4877  140.240   4.5168 0.7540894 6.367198 
1 1 1   12    4    1 o  163.241   3.2824  348.844   13.993  343.508   19.612  354.378   19.971  161.781   4.6419  164.319   4.6540 -2.537598 6.573236 
1 1 1   12    4    4 o   86.573   3.1949   98.122   7.2232   97.383   10.271   98.846   10.160   86.007   4.5896   86.665   4.5045 -0.6582565 6.430781 
1 1 1   12    4    5 o  202.121   3.6065  535.313   19.036  547.590   27.593  524.163   26.297  204.048   5.1782  199.673   5.0430 4.375565 7.228100 
1 1 1   12    4    6 o  107.713   3.1512  151.916   8.8642  158.090   12.852  146.315   12.242  109.724   4.4853  105.564   4.4405 4.159454 6.311528 
1 1 1   12    4    7 o  164.396   3.3878  354.078   14.545  358.064   20.931  350.357   20.226  165.029   4.8567  163.269   4.7436 1.760010 6.788906 
1 1 1   12    4    8 o  163.973   3.3948  352.304   14.537  345.726   20.440  359.038   20.680  162.148   4.8270  165.249   4.7920 -3.100601 6.801690 
1 1 1   12    4    9 o  175.331   3.4802  402.937   15.935  413.961   23.055  392.853   22.050  177.362   4.9775  172.805   4.8860 4.556625 6.974826 
1 1 1   12    4   10 o   61.197   3.6041   49.281   5.7346   53.900   8.1637   44.781   8.0573   63.805   4.9378   58.044   5.3765 5.761555 7.299915 
1 1 1   12    4   11 o   85.703   3.3551   96.297   7.5092   97.222   10.699   95.399   10.542   85.803   4.7937   84.998   4.7686 0.8056641 6.761569 
1 1 1   12    4   12 o  116.617   3.3097  178.361   10.080  174.178   13.972  182.902   14.556  114.995   4.6524  117.823   4.7306 -2.827232 6.635039 
1 1 1   12    4   13 o   51.779   4.0060   35.463   5.3749   40.486   7.6922   30.671   7.5133   55.071   5.4187   47.687   6.1783 7.383770 8.217879 
1 1 1   12    4   14 o  103.187   3.3919  139.853   9.1403  137.353   12.818  142.440   13.037  101.957   4.8141  103.830   4.8081 -1.872612 6.803905 
1 1 1   12    4   15 o   70.997   3.5277   66.318   6.5408   62.253   8.8579   71.193   9.6993   68.354   4.9968   73.088   5.1138 -4.733597 7.149789 
1 1 1   12    4   16 o   32.633   5.1099   14.503   4.2117   15.984   5.9046   12.969   6.0094   33.801   6.9220   30.272   7.6097 3.528656 10.28698 
1 1 1   12    4   17 o   74.060   3.5495   72.475   6.8651   69.788   9.5696   75.324   9.8542   72.049   5.1193   74.885   5.0687 -2.836342 7.204064 
1 1 1   12    4   19 o   50.718   4.7707   34.889   6.2446   31.981   7.4491   41.763   11.454   47.991   6.0800   53.568   8.4689 -5.577271 10.42539 
1 1 1   12    4   20 o   25.534   7.9917   9.5186   5.9217   0.0000   0.0000   9.5186   5.9217  ?   ?    25.534   7.9917 0.000000 7.991654 
1 1 1   12    4   21 o   35.837   4.8025   17.787   4.3816   16.774   6.1354   18.841   6.2595   33.667   7.1964   35.874   6.9323 -2.206863 9.992228 
1 1 1   12    4   22 o   33.730   5.3083   16.097   4.5213   9.7977   6.0673   23.963   6.7803   25.391   8.1071   40.506   6.6398 -15.11447 10.47910 
1 1 1   12    4   23 o   29.981   6.0759   13.252   4.5942   15.060   7.4902   12.162   5.8168   30.289   8.8885   27.843   7.7271 2.445995 11.77763 
1 1 1   12    4   24 o   46.629   4.7383   30.560   5.6898   35.056   8.4852   26.887   7.6697   48.137   6.9512   41.797   7.2917 6.339485 10.07412 
1 1 1   12    5    0 o   65.260   3.2416   55.753   5.5246   60.657   7.8871   51.029   7.7408   67.846   4.4766   62.156   4.8061 5.689350 6.567967 
1 1 1   12    5    1 o  117.720   3.0956  181.381   9.5168  186.081   13.658  176.945   13.268  119.093   4.3913  116.135   4.3748 2.958130 6.198619 
1 1 1   12    5    3 o  195.542   3.5361  500.905   18.057  512.192   26.230  490.738   24.896  197.389   5.0883  193.250   4.9331 4.139297 7.087108 
1 1 1   12    5    4 o  135.395   3.1796  240.031   11.243  239.212   16.111  240.808   15.697  134.967   4.5708  135.438   4.4378 -0.4713440 6.370735 
1 1 1   12    5    5 o  129.488   3.1764  219.561   10.741  234.649   15.866  206.795   14.594  133.666   4.5453  125.497   4.4531 8.169373 6.363107 
1 1 1   12    5    6 o   86.825   3.1616   98.722   7.1687   99.511   10.207   97.954   10.071   86.926   4.5117   86.245   4.4868 0.6808395 6.362939 
1 1 1   12    5    7 o  151.220   3.3281  299.591   13.143  279.523   17.947  322.802   19.301  145.825   4.7126  156.707   4.7163 -10.88228 6.667233 
1 1 1   12    5    8 o   32.520   5.1097   14.250   4.1964   12.815   5.8909   15.729   5.9794   30.468   7.4627   33.847   6.9959 -3.378428 10.22911 
1 1 1   12    5    9 o  103.876   3.2123  141.370   8.7142  124.089   11.582  163.915   13.229   97.154   4.5649  111.666   4.5365 -14.51224 6.435666 
1 1 1   12    5   10 o   85.317   3.3164   95.413   7.3891   93.858   10.372   97.016   10.530   84.321   4.7290   85.734   4.7211 -1.412735 6.682254 
1 1 1   12    5   11 o  106.522   3.3009  148.794   9.1827  150.955   13.060  146.682   12.914  107.066   4.6709  105.537   4.6855 1.529007 6.615968 
1 1 1   12    5   12 o   35.230   4.8985   16.678   4.3849   14.869   5.8945   18.919   6.5613   32.786   7.0907   37.092   7.0307 -4.306320 9.985465 
1 1 1   12    5   13 o   99.866   3.3913  130.959   8.8447  137.627   12.422  124.104   12.596  102.124   4.6578   96.776   5.0009 5.348694 6.834094 
1 1 1   12    5   14 o   35.262   5.1437   16.809   4.5972   22.996   6.4793   10.536   6.5239   41.081   6.2352   27.684   8.3377 13.39702 10.41129 
1 1 1   12    5   15 o  126.828   3.3812  211.721   11.199  205.418   15.557  218.501   16.135  124.430   4.7874  128.320   4.8147 -3.889694 6.789763 
1 1 1   12    5   16 o   17.868   6.4793   3.6610   3.8976   1.1929   5.2680   6.6461   5.7934   17.095   7.1198   22.851   7.9371 -5.756840 10.66252 
1 1 1   12    5   18 o  123.106   7.2045  211.216   23.061   0.0000   0.0000  211.216   23.061  ?   ?   123.106   7.2045 0.000000 7.204496 
1 1 1   12    5   19 o   55.743   4.0388   41.779   5.8396   45.945   8.4135   37.907   8.1116   57.697   5.6566   52.149   6.0697 5.547501 8.296906 
1 1 1   12    5   20 o   36.417   6.8637   19.261   6.2883   19.261   6.2883   0.0000   0.0000   36.417   6.8637  ?   ?  0.000000 6.863712 
1 1 1   12    5   21 o   56.089   4.0981   42.735   5.9612   41.028   8.4062   44.461   8.4549   53.722   6.0999   56.120   5.8552 -2.397831 8.455280 
1 1 1   12    5   22 o   23.810   6.9151   8.5190   4.5545   6.0350   6.2723   11.290   6.6242   21.435   8.1336   26.802   8.4619 -5.367039 11.73705 
1 1 1   12    5   23 o   36.053   5.4727   18.744   4.9908   18.325   7.4902   19.079   6.6931   33.488   8.5385   34.971   7.5499 -1.482933 11.39768 
1 1 1   12    5   24 o   77.276   5.7853   86.492   11.590   0.0000   0.0000   86.492   11.590  ?   ?    77.276   5.7853 0.000000 5.785323 
1 1 1   12    6    0 o   77.713   3.1310   79.057   6.3544   90.019   9.5349   70.299   8.5230   82.706   4.4306   73.050   4.4894 9.655518 6.307533 
1 1 1   12    6    2 o  106.670   3.1504  148.972   8.7760  150.242   12.478  147.729   12.345  106.979   4.4664  106.082   4.4561 0.8968506 6.309185 
1 1 1   12    6    3 o  186.581   3.4869  456.104   16.990  441.891   23.558  471.509   24.527  183.346   4.9201  189.381   4.9592 -6.034653 6.985803 
1 1 1   12    6    4 o   50.346   3.6918   33.402   4.8202   33.423   6.8211   33.382   6.8125   50.122   5.2911   50.092   5.2876 0.3007889E-01 7.480256 
1 1 1   12    6    5 o   99.253   3.1796  129.016   8.2416  126.638   11.686  131.370   11.625   98.181   4.5577  100.012   4.4509 -1.831459 6.370468 
1 1 1   12    6    6 o  192.985   3.5695  488.185   17.990  493.762   25.766  482.880   25.128  193.699   5.0936  191.573   5.0226 2.125793 7.153438 
1 1 1   12    6    7 o  133.957   3.2757  235.102   11.459  243.424   16.499  227.346   15.928  136.077   4.6429  131.508   4.6377 4.569672 6.562385 
1 1 1   12    6    8 o  139.175   3.2938  253.821   11.972  241.021   16.573  267.786   17.311  135.375   4.6879  142.703   4.6452 -7.328064 6.599597 
1 1 1   12    6    9 o   34.798   4.6697   16.210   4.1365   17.727   5.5741   14.351   6.1713   36.129   6.1267   32.212   7.4796 3.917000 9.668580 
1 1 1   12    6   10 o  174.334   3.5193  398.742   16.022  389.039   22.111  409.471   23.251  171.810   4.9278  176.222   5.0522 -4.412292 7.057516 
1 1 1   12    6   11 o  115.352   3.3014  174.551   9.9454  183.575   14.246  165.972   13.891  118.034   4.6215  112.206   4.7403 5.827988 6.620376 
1 1 1   12    6   12 o  131.954   3.3550  228.564   11.561  224.675   16.109  232.694   16.603  130.487   4.7271  132.777   4.7882 -2.290192 6.728469 
1 1 1   12    6   13 f   63.209   3.7136   52.739   6.1032   51.058   8.5218   54.510   8.7451   61.836   5.3291   63.917   5.2865 -2.081299 7.506416 
1 1 1   12    6   14 o   97.180   3.3939  124.251   8.6133  118.869   11.987  129.996   12.385   94.557   4.8707   99.033   4.7888 -4.476166 6.830499 
1 1 1   12    6   15 o   27.413   5.9805   10.472   4.1609   10.361   5.5266   10.618   6.3223   27.111   7.5346   27.500   8.1911 -0.3894234 11.12947 
1 1 1   12    6   17 o  140.664   7.2649  274.829   26.596   0.0000   0.0000  274.829   26.596  ?   ?   140.664   7.2649 0.000000 7.264930 
1 1 1   12    6   18 o   46.660   4.3954   29.430   5.2929   23.584   7.0219   37.122   8.0543   40.739   6.8427   51.702   6.0814 -10.96350 9.154567 
1 1 1   12    6   19 o   71.015   3.6926   67.540   6.8246   69.647   9.6489   65.431   9.6540   71.242   5.2226   68.922   5.4069 2.319580 7.517344 
1 1 1   12    6   20 o   15.476   6.1751   2.0624   3.7609  -3.4367   5.0128   9.1445   5.6887   13.190   6.1133   24.821   7.8422 -11.63120 9.943469 
1 1 1   12    6   21 o   63.689   4.0975   55.206   6.7790   58.426   10.024   52.492   9.2028   64.025   6.0672   60.830   5.8657 3.194965 8.439093 
1 1 1   12    6   22 o   57.746   6.0689   48.286   9.0153   0.0000   0.0000   48.286   9.0153  ?   ?    57.746   6.0689 0.000000 6.068888 
1 1 1   12    6   23 o   25.013   6.8804   9.6821   4.6351   10.655   6.5175   8.6867   6.5931   25.606   8.4206   23.603   8.4437 2.003361 11.92487 
1 1 1   12    7    1 o  173.205   4.1208  393.593   18.639  392.779   34.020  393.942   22.282  172.061   7.5710  173.106   4.9288 -1.044693 9.034024 
1 1 1   12    7    2 o  243.486   3.9273  777.522   24.972  751.142   34.306  807.254   36.421  238.820   5.5006  247.527   5.6342 -8.707596 7.874048 
1 1 1   12    7    3 o   12.479   5.3372  -0.1184   3.0909   1.3166   4.1900  -1.8314   4.5780   15.858   6.4499   13.909   6.2044 1.948473 8.949671 
1 1 1   12    7    4 o   57.595   3.5207   43.635   5.2701   36.977   7.1061   51.774   7.8562   52.748   5.2274   62.566   4.8460 -9.817612 7.128102 
1 1 1   12    7    5 o   50.797   3.7371   34.018   4.9227   38.297   7.1252   30.110   6.8092   53.699   5.1438   47.473   5.6001 6.226082 7.603953 
1 1 1   12    7    6 o  132.162   3.2407  228.836   11.185  231.859   15.827  225.820   15.809  132.814   4.5632  131.063   4.6188 1.751480 6.492719 
1 1 1   12    7    7 o  128.923   3.2192  217.778   10.839  214.607   15.218  221.042   15.440  127.761   4.5612  129.663   4.5598 -1.901733 6.449483 
1 1 1   12    7    8 o   94.379   3.2414  116.741   7.9893  125.817   11.616  108.593   11.006   97.804   4.5478   90.730   4.6606 7.074028 6.511848 
1 1 1   12    7    9 o  163.977   3.4116  352.675   14.609  345.649   20.358  360.135   20.977  161.977   4.8128  165.322   4.8587 -3.345383 6.838830 
1 1 1   12    7   10 o  190.641   3.6331  477.238   18.088  471.023   25.107  483.944   26.082  188.888   5.0897  191.408   5.2178 -2.519958 7.289068 
1 1 1   12    7   11 o   28.745   5.9058   11.352   4.2851   13.410   6.0660   9.3018   6.0540   31.034   7.5555   26.241   8.0588 4.792734 11.04674 
1 1 1   12    7   12 o   92.616   3.3714  112.688   8.1544  128.989   12.061   98.961   11.067   98.814   4.6737   86.361   4.9276 12.45267 6.791498 
1 1 1   12    7   13 o   97.885   3.3454  126.001   8.5519  120.228   11.861  132.250   12.341   95.150   4.7888   99.931   4.7289 -4.781517 6.730183 
1 1 1   12    7   14 o   39.590   4.4450   21.034   4.5163   18.826   6.1330   23.650   6.6754   36.829   6.6200   41.465   6.3683 -4.636021 9.185819 
1 1 1   12    7   16 f   63.714   4.2911   54.335   7.0983   52.416   8.8486   57.799   11.889   62.083   5.5151   64.351   7.1978 -2.267632 9.067748 
1 1 1   12    7   17 o   63.570   3.8283   53.977   6.3259   56.754   8.9034   51.146   8.9897   64.526   5.3313   61.049   5.7047 3.476765 7.808072 
1 1 1   12    7   18 o   62.619   3.8288   52.596   6.2311   59.986   9.1240   46.136   8.5303   66.089   5.3318   57.684   5.7387 8.404781 7.833280 
1 1 1   12    7   19 o   57.665   3.9541   44.903   5.9186   48.329   8.3970   41.519   8.3436   58.938   5.5198   54.308   5.9822 4.630066 8.139683 
1 1 1   12    7   20 o   18.100   6.5829   4.1443   4.0275   7.4390   5.8019   1.0801   5.5953   22.807   7.9417   16.848   7.1928 5.958416 10.71484 
1 1 1   12    7   21 f   35.963   8.0036   20.220   7.3233   0.0000   0.0000   20.220   7.3233  ?   ?    35.963   8.0036 0.000000 8.003643 
1 1 1   12    7   22 o   43.310   5.2018   26.758   5.7657   32.268   8.4519   21.962   7.8855   45.870   7.3002   36.791   8.3928 9.079422 11.12346 
1 1 1   12    7   23 o   29.917   6.5114   13.649   4.9429   23.294   7.1300   4.7251   6.8586   38.656   7.3310   20.162   8.2322 18.49396 11.02332 
1 1 1   12    8    0 o   93.831   3.8940  115.470   9.5419  117.453   18.098  114.706   11.230   93.806   7.4488   93.439   4.6020 0.3673401 8.755731 
1 1 1   12    8    1 o   28.188   5.0940   10.771   3.6119   9.1153   4.9804   12.608   5.2459   25.834   7.1428   30.282   6.8000 -4.447851 9.862000 
1 1 1   12    8    2 f   98.963   3.1048  128.253   8.0242  130.300   11.368  126.220   11.328   99.609   4.3701   98.030   4.4249 1.578773 6.219128 
1 1 1   12    8    3 o  143.375   3.2440  269.286   12.147  274.641   17.311  264.091   17.048  144.561   4.5853  141.753   4.6052 2.807617 6.498648 
1 1 1   12    8    4 o  141.910   4.6000  264.713   17.048   0.0000   0.0000  264.713   17.048  ?   ?   141.910   4.6000 0.000000 4.600049 
1 1 1   12    8    5 o   78.678   3.3013   81.117   6.7832   89.103   9.8057   73.788   9.3934   82.200   4.5861   74.736   4.8388 7.464455 6.666788 
1 1 1   12    8    6 o   28.170   7.3975   10.936   5.5119   0.0000   0.0000   10.936   5.5119  ?   ?    28.170   7.3975 0.000000 7.397498 
1 1 1   12    8    7 o  134.212   3.2729  236.118   11.471  242.019   16.338  230.380   16.110  135.620   4.6129  132.307   4.6626 3.312012 6.558837 
1 1 1   12    8    8 o   83.314   3.3453   91.036   7.2786   93.168   10.192   88.818   10.398   83.983   4.6656   81.948   4.8807 2.035110 6.751929 
1 1 1   12    8    9 o   81.850   3.3212   87.895   7.0992   85.734   9.8393   90.242   10.253   80.513   4.7000   82.593   4.7738 -2.079964 6.699165 
1 1 1   12    8   10 o   99.559   3.3114  130.096   8.6096  132.205   11.989  127.851   12.372  100.126   4.5849   98.414   4.8139 1.711853 6.647916 
1 1 1   12    8   11 o   63.703   3.6696   53.545   6.0790   53.962   8.3411   53.074   8.8781   63.656   5.0593   63.029   5.4472 0.6268616 7.434258 
1 1 1   12    8   12 o   74.512   3.4976   73.056   6.8060   86.428   10.054   61.745   9.2469   80.637   4.7960   67.984   5.2489 12.65260 7.110032 
1 1 1   12    8   13 o   95.372   3.3916  119.834   8.4474  121.171   11.895  118.474   11.998   95.488   4.7702   94.259   4.8910 1.229675 6.832008 
1 1 1   12    8   15 f   41.417   4.4220   23.124   4.7090   24.548   6.4726   21.522   6.8636   42.138   6.0558   39.057   6.9855 3.080425 9.245012 
1 1 1   12    8   16 o   79.515   3.6130   83.952   7.5025   83.083   10.461   84.872   10.766   78.286   5.1452   79.072   5.2435 -0.7856674 7.346228 
1 1 1   12    8   17 o   91.291   4.9214  113.244   11.690  113.244   11.690   0.0000   0.0000   91.291   4.9214  ?   ?  0.000000 4.921432 
1 1 1   12    8   18 o   27.969   6.0991   11.277   4.3293   16.909   6.1317   5.6786   6.1135   33.903   7.1505   21.425   8.0526 12.47815 10.76912 
1 1 1   12    8   19 o   31.146   5.6543   13.867   4.4297   13.945   6.2116   13.786   6.3189   30.208   7.8147   29.975   7.9442 0.2329350 11.14360 
1 1 1   12    8   20 o   65.576   4.0198   58.578   6.8509   57.714   9.6700   59.449   9.7072   63.617   5.8873   64.639   5.8127 -1.021973 8.273282 
1 1 1   12    8   21 o   20.608   8.0983   5.3688   6.3776   5.3688   6.3776   0.0000   0.0000   20.608   8.0983  ?   ?  0.000000 8.098340 
1 1 1   12    8   22 o   35.683   6.0615   18.887   5.4464   18.993   7.5700   18.773   7.8420   33.828   8.5615   33.364   8.8536 0.4639740 12.31608 
1 1 1   12    9    0 o   22.478   5.8800   6.9116   3.4912   7.3993   4.8045   6.3660   5.0818   23.557   7.1688   22.433   7.4383 1.124235 10.33052 
1 1 1   12    9    1 o   80.370   3.1589   84.607   6.6301   83.280   9.2250   86.024   9.5355   79.492   4.4618   80.782   4.5383 -1.289917 6.364279 
1 1 1   12    9    2 o   79.581   3.1945   82.966   6.6390   89.960   9.4912   76.266   9.2900   82.630   4.4143   76.014   4.7029 6.616386 6.450104 
1 1 1   12    9    3 o  138.799   3.2265  252.412   11.695  233.897   15.825  274.692   17.360  133.390   4.5429  144.543   4.5989 -11.15324 6.464381 
1 1 1   12    9    4 o  120.656   3.1919  190.743   10.057  188.249   13.961  193.434   14.501  119.668   4.4674  121.284   4.5782 -1.616661 6.396680 
1 1 1   12    9    5 o  225.304   3.8030  666.226   22.377  648.990   30.858  685.339   32.496  221.827   5.3267  227.897   5.4600 -6.069916 7.627993 
1 1 1   12    9    6 o  161.385   3.4028  341.584   14.341  331.493   19.778  352.772   20.826  158.648   4.7736  163.631   4.8736 -4.982941 6.822001 
1 1 1   12    9    7 o   30.352   5.4558   12.536   4.1656   12.192   5.7056   12.929   6.0958   29.652   7.3934   30.514   7.6609 -0.8617535 10.64670 
1 1 1   12    9    8 o   97.800   3.3182  125.503   8.4748  127.962   11.722  122.810   12.267   98.542   4.5550   96.350   4.8912 2.191154 6.683703 
1 1 1   12    9    9 o   33.434   5.0051   15.089   4.2357   18.199   5.8792   11.732   6.1079   36.463   6.4079   29.049   7.8603 7.414633 10.14125 
1 1 1   12    9   10 o   80.956   3.4382   86.137   7.2691   87.114   10.093   85.083   10.478   81.031   4.7906   80.010   5.0406 1.020721 6.953938 
1 1 1   12    9   11 o  123.467   3.3695  200.512   10.865  210.551   15.560  190.959   15.177  126.078   4.7257  120.026   4.8420 6.051720 6.765897 
1 1 1   12    9   12 o   80.106   3.4516   84.578   7.2207   86.875   10.088   82.165   10.340   80.699   4.8085   78.377   5.0791 2.321472 6.994216 
1 1 1   12    9   14 o   84.344   3.4450   94.105   7.5880   94.264   10.544   93.935   10.929   83.761   4.8409   83.519   5.0340 0.2415085 6.983979 
1 1 1   12    9   15 o   58.740   3.8040   46.070   5.8040   50.798   8.3720   41.694   8.0535   61.077   5.3013   55.127   5.6751 5.950150 7.765994 
1 1 1   12    9   16 o   81.397   3.4541   88.095   7.3423   88.235   10.179   87.943   10.601   80.627   4.8569   80.352   5.0780 0.2748718 7.026761 
1 1 1   12    9   17 o   76.314   3.6493   77.876   7.2730   86.595   10.587   70.086   10.008   79.424   5.1318   71.221   5.4215 8.203201 7.465162 
1 1 1   12    9   18 o   18.672   6.2822   4.7673   3.6231   4.5451   5.1134   4.9912   5.1343   19.435   7.3512   19.914   7.4001 -0.4791641 10.43083 
1 1 1   12    9   19 o   30.482   5.7802   13.441   4.4329   20.479   6.6157   7.7064   5.9718   36.982   7.1083   22.991   8.0542 13.99147 10.74236 
1 1 1   12    9   20 o   46.421   4.8522   30.269   5.7954   32.564   8.5265   28.298   7.9011   46.250   7.3015   43.083   7.2819 3.167469 10.31207 
1 1 1   12    9   21 o   45.657   5.1537   29.770   6.0375   38.289   9.0252   22.870   8.1225   50.052   7.1040   37.285   8.5271 12.76681 11.09859 
1 1 1   12   10    0 o   53.597   3.5915   37.837   4.9979   47.123   7.1955   29.180   6.9473   59.684   4.6532   46.663   5.8281 13.02156 7.457819 
1 1 1   12   10    1 o   33.958   4.7450   15.458   4.0930   13.326   5.4591   18.195   6.1854   31.105   6.9008   36.497   6.7378 -5.391455 9.644654 
1 1 1   12   10    2 o   64.903   3.3777   55.367   5.7052   58.302   7.9068   52.179   8.2403   66.426   4.5860   62.738   5.0728 3.687584 6.838528 
1 1 1   12   10    3 o  193.120   3.5708  489.218   18.009  495.528   25.564  483.001   25.374  193.921   5.0478  191.445   5.0753 2.476273 7.158120 
1 1 1   12   10    4 o  172.749   3.4121  391.390   15.393  392.076   21.695  390.695   21.845  172.525   4.8151  172.208   4.8574 0.3173828 6.839572 
1 1 1   12   10    5 o  133.911   3.2820  235.172   11.478  240.316   16.307  230.121   16.158  135.079   4.6226  132.168   4.6812 2.910614 6.578943 
1 1 1   12   10    6 o   68.005   3.4461   60.853   6.1002   58.563   8.3044   63.538   8.9905   66.466   4.8169   69.205   5.0083 -2.739128 6.948841 
1 1 1   12   10    7 o   67.430   3.5488   59.879   6.2273   67.244   8.9496   52.965   8.6705   71.218   4.8407   63.063   5.3143 8.154510 7.188420 
1 1 1   12   10    8 o  112.987   3.2968  167.631   9.7277  170.675   13.689  164.526   13.826  113.705   4.6100  111.602   4.7438 2.102875 6.614839 
1 1 1   12   10    9 o  104.615   3.3704  143.847   9.2080  146.320   12.961  141.327   13.084  105.181   4.7185  103.334   4.8485 1.846870 6.765492 
1 1 1   12   10   10 o  152.423   3.4698  305.844   13.812  300.854   19.119  311.290   19.975  150.588   4.8615  153.110   4.9956 -2.521988 6.970646 
1 1 1   12   10   11 o  109.086   3.3585  156.823   9.5676  162.225   13.622  151.564   13.441  110.454   4.7226  106.721   4.8225 3.732346 6.749767 
1 1 1   12   10   13 o   87.631   3.4536  101.611   7.9035  110.872   11.310   92.771   11.049   90.873   4.7824   82.933   5.1269 7.940590 7.011154 
1 1 1   12   10   14 o  118.513   3.4592  186.237   10.706  203.957   15.619  170.534   14.704  123.113   4.8580  112.472   5.0060 10.64148 6.975690 
1 1 1   12   10   15 o   95.962   3.4203  122.406   8.5717  120.588   11.777  124.454   12.500   94.338   4.7961   95.677   5.0202 -1.338783 6.942925 
1 1 1   12   10   16 o   37.791   4.7354   19.663   4.5709   18.450   6.2051   21.103   6.7589   35.600   6.9236   38.060   7.0599 -2.460896 9.888309 
1 1 1   12   10   17 f   57.137   5.7697   45.961   8.4914   0.0000   0.0000   45.961   8.4914  ?   ?    57.137   5.7697 0.000000 5.769731 
1 1 1   12   10   18 o   32.436   5.8940   15.218   4.8088   23.917   7.0599   7.6888   6.5681   40.141   6.9886   23.189   8.4106 16.95126 10.93526 
1 1 1   12   10   19 o   38.250   5.4687   21.002   5.3072   18.674   7.5642   23.259   7.4482   33.916   8.5441   38.741   7.6334 -4.824146 11.45732 
1 1 1   12   10   20 o   24.649   6.9612   9.4602   4.6780   18.414   7.2005   2.9210   6.1536   33.545   8.2715   18.313   7.6669 15.23191 11.27827 
1 1 1   12   11    0 o   71.044   3.3081   66.168   6.1377   75.119   8.8073   57.718   8.5580   75.440   4.4907   66.000   5.0024 9.439857 6.722389 
1 1 1   12   11    1 o   54.170   3.6827   38.687   5.1789   44.347   7.2283   32.717   7.4236   57.828   4.8306   49.403   5.8688 8.425087 7.601143 
1 1 1   12   11    2 o  102.989   3.1740  139.047   8.5366  136.706   11.837  141.583   12.322  101.924   4.4471  103.708   4.5498 -1.783646 6.362198 
1 1 1   12   11    3 o  171.860   3.4501  387.572   15.484  387.884   21.774  387.252   22.025  171.514   4.8613  171.353   4.9218 0.1606598 6.917775 
1 1 1   12   11    4 f  145.819   3.3056  278.978   12.588  288.759   17.876  269.356   17.730  148.016   4.6244  142.920   4.7503 5.095932 6.629552 
1 1 1   12   11    5 o   91.739   3.2475  110.428   7.7804  107.389   10.692  113.849   11.344   90.145   4.5564   92.790   4.6965 -2.644577 6.543508 
1 1 1   12   11    6 o  117.737   3.2902  181.992   10.116  190.068   14.178  173.616   14.439  120.031   4.5230  114.638   4.8231 5.392960 6.612085 
1 1 1   12   11    7 o   79.596   5.1094   84.251   10.565   0.0000   0.0000   84.251   10.565  ?   ?    79.596   5.1094 0.000000 5.109367 
1 1 1   12   11    8 o   16.543   6.0748   2.9591   3.4417   8.9304   4.6324  -4.3987   5.1422   25.352   6.8392   13.250   6.1586 12.10223 9.203430 
1 1 1   12   11    9 o   70.519   3.5128   65.523   6.4692   74.271   9.2197   57.039   9.0797   74.657   4.7535   65.195   5.3809 9.461983 7.179854 
1 1 1   12   11   10 o  131.244   5.0545  229.978   17.324  278.805   24.573  181.729   24.427  143.429   6.5604  114.363   8.2340 29.06653 10.52797 
1 1 1   12   11   12 o   25.424   5.7543   9.0880   3.7315   8.5852   5.1841   9.6286   5.3754   24.658   7.4338   25.972   7.5037 -1.314121 10.56255 
1 1 1   12   11   13 f   78.917   3.5162   82.661   7.2466   85.891   10.067   79.188   10.440   79.726   4.8583   76.313   5.2706 3.412125 7.168181 
1 1 1   12   11   14 o   44.387   4.3128   26.704   4.9362   40.740   7.3762   15.321   6.6428   54.468   5.2507   32.101   7.9625 22.36640 9.537851 
1 1 1   12   11   15 o   41.081   4.3962   23.045   4.6433   23.376   6.4131   22.681   6.7317   40.510   6.2641   39.639   6.7445 0.8712807 9.204720 
1 1 1   12   11   16 o   15.440   6.2797   1.7963   3.9715   8.7532   5.4871  -5.8579   5.7556   24.267   7.7057   13.123   6.2277 11.14378 9.907686 
1 1 1   12   11   17 o   32.133   5.6728   14.844   4.5863   22.637   6.9467   8.8219   6.1064   38.955   7.0895   24.218   8.1558 14.73668 10.80643 
1 1 1   12   11   18 o   41.098   5.1858   23.991   5.4419   26.007   7.8753   22.149   7.5284   41.023   7.6318   37.552   7.9257 3.470707 11.00279 
1 1 1   12   11   19 o   13.984   6.0593   0.3593   4.0846  -0.0332   5.9699   0.7047   5.6006   16.094   7.1375   16.161   7.0483 -0.6744766E-01 10.03105 
1 1 1   12   11   20 o   49.207   7.2119   37.511   8.9926   0.0000   0.0000   37.511   8.9926  ?   ?    49.207   7.2119 0.000000 7.211850 
1 1 1   12   12    0 o  123.966   3.2127  201.545   10.401  212.992   14.800  190.374   14.620  127.181   4.4559  120.192   4.6577 6.988609 6.445890 
1 1 1   12   12    1 o  172.261   3.4290  389.474   15.426  413.896   22.488  367.769   21.200  177.119   4.8617  166.958   4.8623 10.16127 6.875900 
1 1 1   12   12    2 o   80.735   3.2873   85.529   6.9310   84.990   9.5558   86.128   10.068   80.168   4.5833   80.656   4.8017 -0.4876633 6.637953 
1 1 1   12   12    3 o   99.566   3.2301  130.088   8.3990  134.088   11.650  125.758   12.120  100.868   4.4227   97.615   4.7543 3.253242 6.493314 
1 1 1   12   12    4 o   72.860   3.5119   69.757   6.6823   71.197   9.1206   68.088   9.8183   73.258   4.7938   71.510   5.2951 1.748497 7.142741 
1 1 1   12   12    5 o  142.002   3.3748  264.968   12.515  277.776   17.658  252.040   17.740  144.980   4.6638  138.007   4.9223 6.973114 6.780820 
1 1 1   12   12    6 o   57.452   3.7676   43.656   5.6215   46.585   7.6470   40.213   8.2921   59.075   5.0038   54.614   5.9080 4.460823 7.742231 
1 1 1   12   12    7 o  136.339   3.3834  244.672   12.047  263.687   17.501  227.547   16.608  140.992   4.7530  130.929   4.8572 10.06310 6.795864 
1 1 1   12   12    8 o   61.472   3.6228   50.041   5.7901   46.695   7.8184   54.106   8.6166   58.958   5.1289   63.455   5.2467 -4.496864 7.337196 
1 1 1   12   12   10 o  103.288   3.4138  141.058   9.2085  148.417   13.020  133.693   13.025  105.345   4.7327   99.723   5.0174 5.622162 6.897346 
1 1 1   12   12   11 o   55.505   3.8302   41.128   5.5180   38.291   7.3276   44.844   8.3863   52.991   5.3691   57.243   5.6851 -4.251987 7.819713 
1 1 1   12   12   12 o   43.491   4.3273   25.571   4.8496   25.850   6.6646   25.257   7.0701   43.033   6.1012   42.295   6.6180 0.7382736 9.001217 
1 1 1   12   12   13 o   40.528   4.4004   22.365   4.5826   23.503   6.0751   20.864   6.9802   40.944   5.8478   37.822   7.3315 3.121559 9.378010 
1 1 1   12   12   14 o   86.076   3.5707   99.085   8.0265  108.436   11.377   89.818   11.325   88.996   4.9142   80.577   5.4135 8.419151 7.311365 
1 1 1   12   12   15 o   42.158   4.5450   24.487   4.9248   19.256   6.5940   31.085   7.4059   35.905   7.2815   46.549   6.2500 -10.64462 9.596018 
1 1 1   12   12   16 o   40.602   4.8619   23.024   5.0527   30.158   7.2782   16.387   7.0199   45.623   6.2747   32.244   8.2904 13.37899 10.39729 
1 1 1   12   12   17 o   13.843   5.9928   0.2559   3.9878   6.0277   5.9962  -4.3215   5.3399   21.029   7.9590   13.015   6.1226 8.013662 10.04154 
1 1 1   12   12   18 f   14.415   6.2757   0.3240   4.4228   0.6911   6.3027  -0.0321   6.2079   16.888   7.4181   16.340   7.2609 0.5484886 10.38023 
1 1 1   12   12   19 o   13.339   5.9584  -0.6926   4.2379   0.5826   6.2189  -1.7982   5.7906   16.642   7.3374   14.754   6.7400 1.888055 9.963154 
1 1 1   12   13    0 o   39.151   4.3400   20.441   4.3627   15.295   5.7170   27.617   6.7507   33.271   6.8091   45.252   5.8492 -11.98164 8.976477 
1 1 1   12   13    1 f  137.923   3.2953  249.791   11.869  246.928   16.280  253.041   17.341  136.780   4.5576  138.383   4.7985 -1.602615 6.617962 
1 1 1   12   13    2 o   24.499   5.8001   8.2941   3.6534   7.4704   4.6794   9.5801   5.8467   23.467   7.0600   26.436   7.8777 -2.968500 10.57837 
1 1 1   12   13    3 o   30.212   5.1612   12.427   3.9259   19.428   5.4159   4.6754   5.6990   37.829   5.6558   20.935   7.7931 16.89413 9.629128 
1 1 1   12   13    4 o  117.907   3.3143  182.800   10.205  175.678   13.612  191.945   15.423  115.243   4.5228  120.322   4.9082 -5.079788 6.674283 
1 1 1   12   13    5 o   98.268   3.3436  127.098   8.5807  143.322   12.301  111.721   11.976  104.009   4.5288   91.546   5.0284 12.46301 6.767147 
1 1 1   12   13    6 o   37.106   4.5263   18.534   4.2952   16.299   5.5268   21.942   6.8252   34.254   6.4139   39.747   6.8208 -5.493023 9.362815 
1 1 1   12   13    7 o   68.051   3.5531   61.343   6.2926   62.045   8.5551   60.516   9.2881   68.028   4.8472   66.989   5.3539 1.039070 7.222200 
1 1 1   12   13    9 o   41.929   4.4663   23.735   4.8152   33.932   6.7514   13.178   6.8698   49.929   5.2568   30.059   8.4170 19.86967 9.923739 
1 1 1   12   13   10 o   38.182   4.4659   19.777   4.3690   19.862   5.9036   19.673   6.4961   37.633   6.2246   37.152   6.9509 0.4806671 9.330593 
1 1 1   12   13   11 o   22.697   6.2050   7.3499   3.7833   7.6177   5.2736   7.0658   5.4308   23.289   7.5704   22.710   7.6912 0.5788555 10.79192 
1 1 1   12   13   12 o   68.866   3.6196   63.505   6.4868   64.826   8.8561   61.976   9.5281   68.841   4.9593   66.959   5.4973 1.881561 7.403752 
1 1 1   12   13   13 o   46.091   4.5472   29.122   5.4021   33.125   7.2875   24.240   8.0486   48.448   5.8803   40.128   7.9613 8.319962 9.897542 
1 1 1   12   13   14 o   27.992   5.9671   11.397   4.2288   9.5857   5.8018   13.449   6.1765   25.145   7.9169   29.550   7.8650 -4.405064 11.15957 
1 1 1   12   13   15 f   43.515   4.6160   26.295   5.1656   32.104   7.4633   20.953   7.1568   47.049   6.2273   36.931   7.6713 10.11765 9.880643 
1 1 1   12   13   16 o   17.040   6.8185   2.9688   4.5991   0.0762   6.6652   5.5978   6.3543   17.031   7.5478   20.769   8.1061 -3.738615 11.07604 
1 1 1   12   13   17 o   44.283   5.0946   28.042   5.7843   31.362   8.4820   25.155   7.9086   44.738   7.5272   39.624   7.9196 5.113609 10.92603 
1 1 1   12   13   18 o   53.301   4.5795   40.014   6.3126   39.855   8.8927   40.176   8.9624   51.028   6.8459   51.202   6.8765 -0.1741638 9.703190 
1 1 1   12   14    0 o   57.848   4.4624   44.481   6.6892   48.958   7.7420   31.293   13.287   60.590   4.9357   46.380   11.115 14.20972 12.16132 
1 1 1   12   14    1 o   96.555   3.2667  122.579   8.2372  117.170   11.000  129.484   12.429   94.116   4.4754   98.838   4.8152 -4.721954 6.573852 
1 1 1   12   14    2 f   74.188   3.3999   72.450   6.5871   70.840   8.8526   74.446   9.8597   72.957   4.6709   74.669   5.0866 -1.711769 6.905806 
1 1 1   12   14    3 o   29.297   5.2708   11.775   3.8845   13.897   5.1566   8.9909   5.9064   31.583   6.4695   25.598   7.9763 5.985052 10.27015 
1 1 1   12   14    4 o   44.970   4.1704   27.020   4.8420   32.092   6.4680   20.555   7.3030   48.766   5.1569   38.143   7.5983 10.62308 9.183038 
1 1 1   12   14    5 o   87.907   3.3932  102.018   7.7898  104.467   10.726   99.285   11.332   88.413   4.6619   86.007   5.0676 2.405792 6.885752 
1 1 1   12   14    7 o   19.658   6.4074   5.1644   3.7767   4.5882   4.8951   6.0119   5.9365   19.783   7.2477   22.096   7.9988 -2.313883 10.79403 
1 1 1   12   14    8 o   68.274   3.5676   62.019   6.3389   64.981   8.7279   58.712   9.2216   69.353   4.8494   65.628   5.4292 3.724792 7.279659 
1 1 1   12   14    9 o   76.390   3.5143   77.548   7.0108   77.512   9.5169   77.592   10.367   75.643   4.8431   75.417   5.2972 0.2254105 7.177481 
1 1 1   12   14   10 o   17.269   6.3217   3.5388   3.7230   2.8873   4.8881   4.4388   5.7455   17.787   7.0580   20.092   7.7452 -2.304947 10.47868 
1 1 1   12   14   11 o   29.486   5.8224   12.424   4.3244   12.289   5.7443   12.601   6.5697   28.653   7.5651   28.789   8.2891 -0.1360664 11.22229 
1 1 1   12   14   12 o   22.247   6.3880   7.2223   3.9065   10.875   5.4511   3.3651   5.6012   26.841   7.4913   18.737   7.5151 8.104111 10.61116 
1 1 1   12   14   13 o   29.431   6.0686   12.646   4.5094   15.359   6.4047   9.9798   6.3503   31.545   7.8147   25.503   8.3082 6.042147 11.40597 
1 1 1   12   14   14 o   57.550   6.2136   48.049   9.1904   0.0000   0.0000   48.049   9.1904  ?   ?    57.550   6.2136 0.000000 6.213609 
1 1 1   12   14   15 o   26.108   6.9055   10.553   4.7807   5.5155   6.7176   15.722   6.8051   20.818   8.2697   31.033   8.2535 -10.21583 11.68365 
1 1 1   12   14   16 f   39.293   5.5835   22.555   5.5683   28.557   8.0618   17.080   7.7001   42.583   7.5246   31.499   8.9434 11.08394 11.68776 
1 1 1   12   15    0 o   20.082   6.1712   5.4543   3.5494   4.9664   4.4528   6.3046   5.8783   20.010   6.9579   22.585   7.9842 -2.574860 10.59061 
1 1 1   12   15    1 f   17.226   6.9583   2.0056   4.8392  -1.9730   10.862   2.9909   5.4053   21.716   9.6293   18.834   7.4382 2.881336 12.16758 
1 1 1   12   15    2 o   52.854   3.8056   37.166   5.2177   37.517   6.9868   36.725   7.8457   52.707   5.1414   51.876   5.8960 0.8310432 7.822854 
1 1 1   12   15    3 o   22.200   5.8726   6.8994   3.4572   9.4285   4.7448   4.0373   5.0475   25.794   6.9063   19.403   7.3122 6.390593 10.05811 
1 1 1   12   15    4 o   82.339   3.4424   89.691   7.4022   84.501   9.8860   96.315   11.167   79.305   4.7959   84.543   5.0816 -5.237305 6.987395 
1 1 1   12   15    6 o   94.353   3.3430  117.942   8.2373  112.076   10.985  125.477   12.450   91.272   4.6238   96.373   4.9637 -5.101151 6.783665 
1 1 1   12   15    7 o   53.053   3.8051   37.699   5.2369   33.957   6.8458   42.978   8.1312   49.726   5.3562   55.853   5.6525 -6.126846 7.787102 
1 1 1   12   15    8 o   52.776   3.9847   37.505   5.4514   44.705   7.5419   29.628   7.8886   57.109   5.1109   45.538   6.8450 11.57021 8.542623 
1 1 1   12   15    9 o   41.493   4.3094   23.468   4.6016   25.977   6.3149   20.627   6.7191   42.999   5.7691   37.568   7.1090 5.431625 9.155299 
1 1 1   12   15   10 o   40.744   4.6575   22.890   4.8667   21.672   6.4442   24.508   7.4247   38.632   6.6259   40.757   7.2409 -2.124546 9.814955 
1 1 1   12   15   11 o   40.281   4.8437   22.585   4.9931   21.907   6.6664   23.452   7.5360   38.517   6.8798   39.402   7.5991 -0.8848076 10.25074 
1 1 1   12   15   12 o   50.700   4.3243   35.353   5.6708   49.924   8.2169   22.102   7.8361   59.553   5.3401   37.569   8.2157 21.98357 9.798658 
1 1 1   12   15   14 o   16.354   6.6181   2.5905   4.3862  -1.1065   6.3103   6.0465   6.1011   15.832   7.1544   20.854   7.9958 -5.022166 10.72932 
1 1 1   12   15   15 o   30.362   6.8022   14.344   5.2597   19.208   7.5673   9.7986   7.3158   33.724   8.5735   24.367   8.8705 9.357540 12.33656 
1 1 1   12   16    0 o   69.551   3.4243   63.970   6.2198   74.559   8.8583   53.673   8.7352   74.592   4.5695   62.928   5.3667 11.66356 7.048487 
1 1 1   12   16    1 o   26.567   7.1444   10.091   5.0644   10.091   5.0644   0.0000   0.0000   26.567   7.1444  ?   ?  0.000000 7.144358 
1 1 1   12   16    2 o   12.330   5.4329  -0.7730   3.4044  -3.0406   4.2700   3.1831   5.6400   12.342   5.6930   19.100   7.5805 -6.757203 9.480206 
1 1 1   12   16    4 o   57.806   3.8113   44.694   5.7213   45.349   7.6442   43.860   8.6269   57.685   5.1278   56.318   5.9560 1.367077 7.859245 
1 1 1   12   16    5 f   37.450   4.5485   19.133   4.3572   19.244   5.8714   18.997   6.5006   36.862   6.3269   36.268   7.1176 0.5945587 9.523125 
1 1 1   12   16    6 o   51.364   3.9928   35.572   5.3138   34.643   7.0794   36.771   8.0419   49.984   5.5152   51.167   6.1410 -1.182922 8.254064 
1 1 1   12   16    7 o   21.487   6.1916   6.6333   3.6643   6.1152   4.8463   7.3249   5.5989   21.129   7.2639   22.832   7.8090 -1.702765 10.66507 
1 1 1   12   16    8 o   51.547   4.1347   36.116   5.5191   40.712   7.6402   31.101   7.9815   53.961   5.4984   46.304   6.8034 7.657215 8.747487 
1 1 1   12   16    9 o   21.735   6.4068   6.9124   3.8838   6.8636   5.2032   6.9737   5.8362   21.916   7.5271   22.275   7.9469 -0.3586941 10.94575 
1 1 1   12   16   10 o   54.226   4.0951   40.170   5.7564   42.971   7.9215   37.035   8.3794   55.082   5.5840   50.412   6.5174 4.670204 8.582409 
1 1 1   12   16   11 o   56.012   6.1849   45.622   8.8962   0.0000   0.0000   45.622   8.8962  ?   ?    56.012   6.1849 0.000000 6.184931 
1 1 1   12   16   12 o   60.743   4.3393   51.201   6.8382   57.456   10.104   45.913   9.2890   62.423   6.2833   55.509   6.5329 6.913792 9.064092 
1 1 1   12   16   13 o   27.490   6.9621   11.887   5.0035   20.065   7.6792   5.8547   6.5957   34.554   8.5552   20.780   8.2134 13.77348 11.85969 
1 1 1   12   16   14 o   33.863   6.5766   17.646   5.6064   25.903   8.2439   10.541   7.6470   39.598   8.2402   24.898   9.0683 14.69968 12.25297 
1 1 1   12   17    0 o   64.343   3.5240   55.137   5.8989   63.836   8.2550   46.061   8.4323   68.774   4.6231   57.897   5.6489 10.87718 7.299512 
1 1 1   12   17    3 o   30.759   5.1336   13.194   3.9783   15.616   5.2827   10.021   6.0468   33.023   6.3562   26.100   8.0604 6.923286 10.26506 
1 1 1   12   17    4 o   48.582   3.9147   31.861   4.9246   28.478   6.3168   37.104   7.8635   45.222   5.4592   51.396   5.9698 -6.173050 8.089562 
1 1 1   12   17    5 o   16.439   5.9917   3.2578   3.3393   1.5416   4.3440   5.7369   5.2210   15.742   6.5032   20.850   7.5081 -5.108363 9.932903 
1 1 1   12   17    6 o   24.878   6.1538   9.0465   3.9760   10.807   5.2462   6.6700   6.0946   26.810   7.2974   22.182   8.0932 4.627516 10.89732 
1 1 1   12   17    7 f   55.952   3.8751   42.480   5.6274   39.319   7.4576   46.661   8.5757   52.839   5.4844   57.355   5.8053 -4.516228 7.986251 
1 1 1   12   17    8 o   30.017   5.8121   13.084   4.3915   15.234   5.9377   10.489   6.5246   31.594   7.3371   25.937   8.4201 5.656414 11.16832 
1 1 1   12   17    9 o   12.677   5.6882  -1.0995   3.9090   0.1733   5.2101  -2.7385   5.9127   15.496   6.7769   14.642   6.7336 0.8539982 9.553448 
1 1 1   12   17   10 o   31.367   6.2045   14.709   4.9023   18.927   7.1822   11.029   6.7080   34.215   8.1537   25.972   8.5428 8.242731 11.80944 
1 1 1   12   17   11 o   20.605   7.1218   6.3811   4.6616   4.8974   6.6766   7.7924   6.5115   20.079   8.1514   22.497   8.3390 -2.418411 11.66116 
1 1 1   12   17   12 o   31.279   6.5851   15.111   5.2091   13.228   7.5244   16.845   7.2186   27.461   9.0485   31.407   8.5647 -3.945839 12.45909 
1 1 1   12   18    1 o   12.632   5.4493  -0.0148   3.2740   1.1430   4.0714  -2.1337   5.5080   15.013   6.2565   14.712   6.6631 0.3006659 9.140039 
1 1 1   12   18    2 o   41.105   5.9207   23.977   6.1724   23.977   6.1724   0.0000   0.0000   41.105   5.9207  ?   ?  0.000000 5.920716 
1 1 1   12   18    3 f   16.725   6.1392   3.3868   3.5146   6.2246   4.6846  -0.2673   5.3157   21.049   7.1432   15.551   6.8220 5.498041 9.877523 
1 1 1   12   18    4 o   30.699   5.5145   13.473   4.2585   11.810   5.5951   15.762   6.5654   27.828   7.5202   31.979   7.9063 -4.150555 10.91159 
1 1 1   12   18    5 f   33.162   5.1009   15.546   4.2760   17.907   5.8528   12.843   6.2623   34.759   6.6904   28.663   8.0399 6.096458 10.45950 
1 1 1   12   18    6 o   46.146   4.4600   29.457   5.3077   33.964   7.3815   24.631   7.6375   48.576   5.9427   40.155   7.5604 8.420162 9.616435 
1 1 1   12   18    7 o   26.638   6.5872   10.755   4.5568   11.099   6.2383   10.362   6.6721   26.359   8.1948   25.498   8.5255 0.8606892 11.82539 
1 1 1   12   18    8 o   43.333   4.9004   26.605   5.4481   29.117   8.0410   24.474   7.4074   43.379   7.3611   39.647   7.4270 3.731697 10.45687 
1 1 1   12   18    9 o   43.508   5.3268   27.368   5.9260   29.404   8.7931   25.675   8.0213   42.491   8.2214   39.867   7.9828 2.624104 11.45931 
1 1 1   12   18   10 o   65.238   6.2299   63.642   10.485   0.0000   0.0000   63.642   10.485  ?   ?    65.238   6.2299 0.000000 6.229920 
1 1 1   12   18   11 o   32.762   6.4581   16.549   5.3291   24.955   8.0557   10.007   7.1062   38.687   8.2265   24.286   8.7576 14.40126 12.01542 
1 1 1   12   19    0 o   51.478   3.9154   35.994   5.2243   45.279   7.4266   26.897   7.3505   57.079   5.0337   42.824   6.7998 14.25449 8.460233 
1 1 1   12   19    1 o   42.626   4.5186   25.114   4.9533   24.508   6.6489   25.870   7.4253   41.007   6.4193   41.711   7.0691 -0.7038116 9.548836 
1 1 1   12   19    2 o   48.456   4.2693   32.258   5.3473   29.922   7.1652   35.195   8.0336   45.455   6.1976   49.186   6.4063 -3.730629 8.913560 
1 1 1   12   19    3 o   18.228   7.4888   2.9318   5.7198   0.0000   0.0000   2.9318   5.7198  ?   ?    18.228   7.4888 0.000000 7.488779 
1 1 1   12   19    4 o   26.220   6.3733   10.337   4.3214   12.541   6.0511   8.0440   6.1736   28.098   7.9108   23.104   8.1807 4.994595 11.37998 
1 1 1   12   19    5 o   47.488   4.7278   31.681   5.7853   35.569   8.4447   28.243   7.9418   48.583   6.8456   42.781   7.3747 5.802330 10.06221 
1 1 1   12   19    6 o   35.348   5.6197   18.294   5.0140   11.827   7.0339   24.975   7.1494   26.525   8.7490   40.247   7.0594 -13.72233 11.24189 
1 1 1   12   19    7 o   18.320   6.8335   4.5698   4.3864   10.165   6.1987  -1.0417   6.2079   24.782   8.2150   15.627   7.0760 9.154692 10.84233 
1 1 1   12   19    8 o   11.620   5.4652  -3.3964   4.2515   1.0424   6.0204  -7.8120   6.0046   16.623   7.2770   12.316   5.9756 4.306326 9.416101 
1 1 1   12   19    9 o   12.570   5.7607  -1.7807   4.2756  -5.4697   6.2164   1.5308   5.8899   13.429   6.4012   16.754   7.2680 -3.324821 9.684999 
1 1 1   12   20    0 o   16.394   6.3992   2.9210   3.9604   0.3694   5.2757   6.2154   5.9947   15.687   6.8411   21.222   7.9744 -5.534772 10.50673 
1 1 1   12   20    1 o   26.645   6.3455   10.715   4.3521   12.416   6.1679   9.0277   6.1419   27.771   8.0420   24.006   8.1790 3.765148 11.47039 
1 1 1   12   20    2 o   12.449   5.6614  -1.5831   4.0275   5.5382   5.9367  -7.6555   5.4820   20.353   7.8653   11.760   5.7067 8.593186 9.717485 
1 1 1   12   20    3 o   55.199   5.0530   43.414   7.2033   53.621   9.4731   29.421   11.091   60.274   6.1023   39.963   10.493 20.31044 12.13871 
1 1 1   12   20    4 o   60.414   4.2052   50.811   6.5933   66.721   10.258   39.610   8.6068   67.332   5.8929   51.075   6.6076 16.25660 8.853634 
1 1 1   12   20    5 o   37.611   5.7633   21.004   5.4805   23.391   7.9336   18.826   7.5796   37.392   8.3370   33.071   8.6701 4.321152 12.02815 
1 1 1   12   20    6 o   29.956   6.6581   14.037   5.0736   25.170   7.7994   5.8697   6.6803   39.197   7.8922   20.588   8.2249 18.60970 11.39896 
1 1 1   12   21    0 o   41.036   5.1845   24.341   5.4321   45.206   8.5505   10.221   7.0340   55.189   6.0308   24.684   8.7331 30.50456 10.61307 
1 1 1   12   21    1 o   22.421   7.1594   7.9725   4.7316   6.2428   6.5691   9.8374   6.8210   20.924   8.2202   24.234   8.5970 -3.309366 11.89456 
1 1 1   12   21    2 o   18.633   6.8670   4.9230   4.4035   7.6313   6.0625   1.8984   6.4067   21.996   8.0648   17.507   7.5873 4.489304 11.07283 
1 1 1   12   21    3 o   34.180   6.1324   17.759   5.2728   16.493   7.2407   19.189   7.6937   30.726   8.6545   33.139   8.7580 -2.412558 12.31272 
1 1 1   13  -22    2 o   13.060   5.7942   0.5982   3.9380   9.8687   5.9149  -6.7827   5.2777   22.060   7.9845   11.051   5.4139 11.00861 9.646845 
1 1 1   13  -22    3 o   12.608   5.7084  -0.2242   4.0400  -5.5195   5.7297   5.0112   5.6972   12.048   5.8435   17.763   7.4016 -5.714622 9.430272 
1 1 1   13  -22    4 o   22.437   6.6863   8.9317   4.2119   10.040   6.3621   8.0671   5.6198   22.122   8.2342   20.529   7.7196 1.593468 11.28693 
1 1 1   13  -21    0 o   11.819   5.4565  -1.3716   3.9358   1.2411   5.7675  -3.6487   5.3844   15.416   6.9138   12.511   5.9618 2.904569 9.129270 
1 1 1   13  -21    1 o   15.346   6.2888   2.8762   4.0211   3.6862   5.6400   2.0388   5.7346   17.052   7.2492   15.961   7.0409 1.091374 10.10567 
1 1 1   13  -21    2 o   22.308   6.9003   8.7122   4.4295   6.9593   6.1586   10.591   6.3754   19.907   7.9149   23.209   8.3031 -3.302223 11.47118 
1 1 1   13  -21    3 o   23.441   6.8478   9.5335   4.4546   13.992   6.5362   5.6666   6.0874   26.708   8.4021   18.890   7.7391 7.817583 11.42316 
1 1 1   13  -21    4 o   18.629   6.7338   5.7016   4.2050   7.2772   5.9364   4.1149   5.9571   20.286   7.8579   17.680   7.4799 2.606701 10.84879 
1 1 1   13  -21    5 o   22.914   6.6075   8.9306   4.1716   8.3423   5.9881   9.4854   5.8149   21.295   7.9762   22.502   7.9425 -1.207415 11.25627 
1 1 1   13  -21    6 o   15.633   6.4160   2.9298   4.1932  -0.8533   5.8481   6.9328   6.0157   14.495   6.6776   19.998   7.8630 -5.502176 10.31591 
1 1 1   13  -21    7 o   13.087   5.8058   0.2675   3.9529   1.9026   5.8177  -1.1348   5.3876   16.071   7.0905   13.870   6.3967 2.200688 9.549547 
1 1 1   13  -21    8 o   14.506   6.1846   1.7579   4.1264   0.9956   5.9226   2.4771   5.7522   15.599   7.0004   16.412   7.1507 -0.8128338 10.00687 
1 1 1   13  -21    9 o   14.604   6.2250   1.8069   4.1790   9.9320   6.2064  -4.9323   5.6524   22.802   8.1887   12.427   5.9715 10.37551 10.13473 
1 1 1   13  -21   10 o   17.565   6.7087   4.7519   4.2847  -0.6489   6.1681   9.7882   5.9563   14.908   6.8639   22.765   8.0382 -7.857605 10.57005 
1 1 1   13  -20    0 o   13.670   6.0176   0.3964   4.1674   4.4097   5.9097  -3.5735   5.8777   18.348   7.5829   13.492   6.3700 4.856257 9.903413 
1 1 1   13  -20    1 o   23.672   6.9137   9.3328   4.5413   7.9438   6.2732   10.862   6.5828   21.579   8.1471   24.345   8.4603 -2.766317 11.74527 
1 1 1   13  -20    2 o   15.068   6.3426   1.8849   4.2482  -0.4272   6.0120   4.1905   6.0037   15.296   6.9408   18.359   7.6197 -3.063213 10.30700 
1 1 1   13  -20    3 o   20.253   6.9165   6.5943   4.3922  -0.2535   5.7129   16.493   6.8686   15.116   6.8211   30.294   8.3929 -15.17801 10.81523 
1 1 1   13  -20    4 o   11.418   5.3418  -2.6463   3.9711  -5.8861   5.2200   1.8046   6.1183   11.760   5.6730   16.791   7.3438 -5.031552 9.279812 
1 1 1   13  -20    5 o   13.112   5.9051  -0.6584   4.2569   2.8215   5.9012  -4.4338   6.1467   17.324   7.3912   13.546   6.4306 3.777907 9.797063 
1 1 1   13  -20    6 o   11.618   5.4113  -2.3896   4.0027  -0.5182   5.4403  -4.5984   5.9103   14.672   6.6355   13.186   6.2731 1.485810 9.131350 
1 1 1   13  -20    7 o   17.599   6.6806   4.4141   4.2325   5.6645   6.0233   3.1944   5.9488   19.576   7.8135   17.574   7.4572 2.001141 10.80094 
1 1 1   13  -20    8 o   20.387   6.7467   6.7387   4.1814   8.3169   5.9356   5.1838   5.8915   21.965   7.9910   19.056   7.6846 2.909620 11.08644 
1 1 1   13  -20    9 o   20.400   6.6997   6.7787   4.1263   6.6907   5.5690   6.8858   6.1442   20.270   7.6706   20.537   7.9833 -0.2669392 11.07117 
1 1 1   13  -20   10 o   26.862   7.5857   12.617   5.5553   12.572   9.6431   12.639   6.7965   24.632   9.8673   25.850   8.6036 -1.218319 13.09141 
1 1 1   13  -20   11 o   22.086   6.9748   8.2640   4.5002   1.8668   6.0921   15.947   6.6765   16.533   7.2770   29.364   8.3244 -12.83064 11.05671 
1 1 1   13  -20   12 o   19.229   6.6583   5.9909   4.0754   13.735   6.3192   0.4762   5.3326   27.213   8.2082   14.943   6.6787 12.26998 10.58200 
1 1 1   13  -20   13 o   24.384   6.6683   9.9363   4.3685   8.5851   6.3367   11.160   6.0307   21.824   8.1991   24.561   8.1011 -2.736969 11.52618 
1 1 1   13  -19    0 o   15.809   6.5802   2.1573   4.4956   5.6488   5.7364  -3.4010   7.2378   19.883   7.7181   15.411   7.2106 4.471831 10.56226 
1 1 1   13  -19    1 o   19.661   6.8707   5.8326   4.3444   7.6532   5.5076   2.8340   7.0682   21.909   7.7302   18.596   8.0143 3.313261 11.13482 
1 1 1   13  -19    2 o   19.279   6.8659   5.4873   4.3546   5.3089   5.6735   5.7430   6.7933   19.652   7.6625   20.558   8.2654 -0.9057140 11.27078 
1 1 1   13  -19    3 o   11.623   5.4479  -3.1182   4.1631  -1.8132   5.4070  -5.0182   6.5242   14.170   6.4881   14.030   6.6500 0.1406374 9.290748 
1 1 1   13  -19    4 o   19.929   6.8744   5.9946   4.3423   6.7785   5.6400   4.8537   6.8045   21.106   7.7726   19.926   8.1750 1.180243 11.28023 
1 1 1   13  -19    5 o   17.330   6.8061   3.6413   4.5022  -1.2640   5.8749   10.621   7.0079   15.057   6.8437   24.954   8.7260 -9.896152 11.08957 
1 1 1   13  -19    6 o   19.227   6.8145   5.4486   4.2847   6.5615   5.6737   3.9713   6.5365   20.880   7.7752   19.082   7.9377 1.798447 11.11133 
1 1 1   13  -19    7 o   13.412   5.9404  -0.2581   4.1226  -0.1457   5.3758  -0.4184   6.4234   15.125   6.7368   16.116   7.2564 -0.9913712 9.901514 
1 1 1   13  -19    8 o   26.003   6.5900   10.617   4.4808   13.203   6.0344   7.4398   6.6897   28.093   7.8965   21.921   8.3803 6.172396 11.51447 
1 1 1   13  -19    9 o   16.752   6.7266   3.1370   4.4930  -1.3095   5.8661   9.4478   6.9885   14.957   6.8137   23.692   8.6630 -8.734465 11.02153 
1 1 1   13  -19   10 o   20.531   7.0329   6.5916   4.5414   15.407   6.3407  -2.6940   6.5075   30.182   7.9383   14.918   6.9321 15.26360 10.53903 
1 1 1   13  -19   11 o   24.212   6.9154   9.5223   4.5899   20.576   6.7145  -0.1733   6.2885   35.369   7.5019   15.914   7.1713 19.45471 10.37820 
1 1 1   13  -19   12 o   14.297   6.0922   1.2483   4.0004   4.7339   5.8890  -1.7384   5.4513   18.868   7.6570   14.036   6.4589 4.832527 10.01729 
1 1 1   13  -19   13 o   11.330   5.3334  -3.0534   4.0642   4.1787   6.0042  -9.1689   5.5213   18.380   7.6236   11.021   5.4266 7.359371 9.357775 
1 1 1   13  -19   14 o   25.319   6.4956   10.415   4.3160   11.803   6.3133   9.1976   5.9138   25.424   8.2841   22.827   8.0140 2.597578 11.52606 
1 1 1   13  -19   15 o   12.867   5.7772  -0.4563   4.0390  -4.6103   5.7474   3.5970   5.6773   12.892   6.1476   17.579   7.3622 -4.687506 9.591423 
1 1 1   13  -18    0 o   24.087   7.5795   9.1229   5.3187   12.918   7.2720   4.7571   7.7991   27.769   8.8765   20.882   8.6772 6.886961 12.41314 
1 1 1   13  -18    1 o   13.404   6.1842  -2.6547   5.0428  -3.2207   6.8053  -1.9655   7.5098   15.419   7.1382   16.795   7.6736 -1.376292 10.48036 
1 1 1   13  -18    2 o   27.409   7.5450   11.848   5.5714   14.933   7.4295   7.8830   8.4217   29.928   8.8716   23.530   9.2871 6.397625 12.84346 
1 1 1   13  -18    3 o   24.393   7.4680   9.2657   5.2035   18.841   7.3152  -0.5418   7.4034   34.190   8.2807   17.458   7.8312 16.73183 11.39730 
1 1 1   13  -18    4 o   13.552   6.1334  -1.5028   4.6580  -9.2031   5.9870   10.307   7.4145   12.002   5.8553   25.379   8.9675 -13.37657 10.70983 
1 1 1   13  -18    5 o   15.522   6.6870   0.7869   4.9170   8.3889   6.8349  -7.3675   7.0789   23.508   8.5716   14.071   6.7405 9.437022 10.90442 
1 1 1   13  -18    6 o   64.557   4.2255   57.460   7.0847   65.964   10.104   49.235   9.9370   67.684   5.7712   57.464   6.7502 10.21989 8.880948 
1 1 1   13  -18    7 o   27.209   6.9885   11.459   4.9919   5.1362   6.4111   21.194   7.9554   20.370   8.0830   35.970   8.5876 -15.59964 11.79330 
1 1 1   13  -18    8 o   27.288   6.7915   11.474   4.8206   12.734   6.4212   9.8461   7.2973   27.908   8.2412   24.765   8.8807 3.143904 12.11541 
1 1 1   13  -18    9 o   22.483   7.1266   7.8083   4.6950   8.9205   6.3710   6.4864   6.9455   23.736   8.3189   21.645   8.4674 2.091274 11.87013 
1 1 1   13  -18   10 o   29.422   6.8779   13.462   5.1900   15.559   6.9921   10.890   7.7450   30.470   8.4774   25.487   9.1481 4.982721 12.47209 
1 1 1   13  -18   11 o   40.173   6.8513   24.803   6.9301   30.540   8.0481   8.3492   13.629   44.319   7.2009   24.840   10.910 19.47862 13.07196 
1 1 1   13  -18   12 o   32.836   6.0071   16.191   4.9614   20.461   6.9160   11.664   7.1213   35.632   7.6601   26.077   8.8074 9.555330 11.67249 
1 1 1   13  -18   13 o   30.403   6.4124   14.282   4.9311   13.131   6.8852   15.493   7.0654   27.460   8.6210   29.865   8.5954 -2.405048 12.17386 
1 1 1   13  -18   14 o   37.028   5.2337   20.140   4.9199   20.119   6.8193   20.162   7.1052   34.872   7.6945   34.574   8.0239 0.2972870 11.11699 
1 1 1   13  -18   15 o   14.819   6.0944   2.0245   3.7931  -0.6233   4.8948   6.0044   6.0011   14.044   6.3278   20.080   7.8663 -6.036330 10.09556 
1 1 1   13  -18   16 o   48.165   6.7607   36.850   8.2697   0.0000   0.0000   36.850   8.2697  ?   ?    48.165   6.7607 0.000000 6.760685 
1 1 1   13  -18   17 o   18.601   6.6517   5.3006   4.0912   0.0583   5.4875   11.861   6.1387   15.050   6.7473   25.761   8.1473 -10.71094 10.57849 
1 1 1   13  -17    0 o   18.078   7.1731   3.3218   5.0487  -0.4342   6.6117   8.5751   7.8192   16.980   7.5219   24.487   9.1258 -7.506674 11.82615 
1 1 1   13  -17    1 o   35.431   6.3279   18.258   5.6403   11.801   7.8116   25.292   8.1525   27.453   9.2246   40.747   7.9466 -13.29407 12.17551 
1 1 1   13  -17    2 o   30.733   7.1545   14.174   5.6348   16.661   7.6816   11.276   8.2907   32.423   8.8323   27.044   9.4892 5.378693 12.96360 
1 1 1   13  -17    3 f   18.164   6.9669   3.7463   4.6330   8.6310   6.3027  -1.9958   6.8335   24.200   8.2852   16.419   7.4300 7.781744 11.12871 
1 1 1   13  -17    4 o   49.166   5.1542   33.690   6.5195   39.425   9.2403   28.006   9.1998   51.930   6.9911   42.520   8.5808 9.410473 11.06826 
1 1 1   13  -17    5 o   14.482   6.4069  -0.6862   4.7818   2.6287   6.7271  -4.0716   6.7983   19.169   8.0199   15.334   7.1115 3.835372 10.71880 
1 1 1   13  -17    6 o   50.174   4.8311   34.857   6.2520   27.605   8.5449   43.213   9.1715   42.594   7.9749   54.676   6.5538 -12.08175 10.32239 
1 1 1   13  -17    7 o   20.835   7.3361   6.0302   4.9580   6.0755   6.8340   5.9797   7.2038   21.888   8.4444   22.025   8.6213 -0.1364861 12.06788 
1 1 1   13  -17    8 o   44.209   5.2804   27.548   5.9757   40.659   8.6837   15.755   8.2359   52.949   6.4105   30.985   9.3762 21.96395 11.35811 
1 1 1   13  -17    9 o   26.579   7.1585   10.791   5.0800   10.121   6.8376   11.617   7.5894   25.497   8.6301   26.963   9.0923 -1.465712 12.53591 
1 1 1   13  -17   10 o   16.289   6.6439   2.2299   4.4616   2.9339   6.0113   1.3665   6.6574   18.472   7.6420   17.970   7.7612 0.5018826 10.89201 
1 1 1   13  -17   11 o   14.714   6.4025   0.2426   4.5984   1.6988   5.8287  -2.1576   7.4832   17.278   7.3579   16.763   7.6594 0.5141544 10.62099 
1 1 1   13  -17   12 o   45.384   4.8387   29.010   5.6465   23.480   7.5583   35.994   8.4939   38.680   7.7524   48.954   6.8300 -10.27332 10.33193 
1 1 1   13  -17   13 o   23.577   6.9602   8.6255   4.5808   11.123   6.0980   5.3914   6.9397   26.155   8.0973   20.772   8.3530 5.383593 11.63352 
1 1 1   13  -17   14 o   31.191   5.9545   14.507   4.6733   18.571   6.4387   9.9833   6.7936   34.298   7.4053   24.693   8.5940 9.605131 11.34436 
1 1 1   13  -17   15 o   39.766   5.1076   22.821   5.1816   25.598   7.2631   19.942   7.3944   40.448   7.1368   34.546   8.2998 5.901859 10.94629 
1 1 1   13  -17   16 o   35.180   5.5723   18.389   4.9489   15.976   6.6098   21.468   7.4659   30.663   8.1242   35.693   8.1841 -5.029457 11.53176 
1 1 1   13  -17   17 o   32.118   5.9830   15.783   4.8337   10.533   6.6231   21.767   7.0704   24.495   8.4877   36.183   7.7179 -11.68777 11.47198 
1 1 1   13  -17   18 o   27.555   6.4264   12.038   4.5395   11.912   6.2579   12.177   6.5949   25.968   8.2274   26.057   8.4656 -0.8864784E-01 11.80495 
1 1 1   13  -16    0 o   21.825   7.6561   6.4593   5.3968   14.549   7.7900  -1.0065   7.4836   30.683   9.0817   17.917   7.9664 12.76638 12.08059 
1 1 1   13  -16    1 o   32.326   7.2021   15.370   5.9244   15.000   8.5185   15.716   8.2451   31.057   9.5630   31.809   9.3231 -0.7516937 13.35557 
1 1 1   13  -16    2 o   19.540   7.3903   4.4156   5.1675   7.5087   7.2748   1.2653   7.3417   23.870   8.8208   19.157   8.2105 4.712175 12.05063 
1 1 1   13  -16    3 o   15.738   6.8104   0.1051   5.1461  -2.4369   7.1523   2.8337   7.4100   16.804   7.6032   20.279   8.4449 -3.474682 11.36336 
1 1 1   13  -16    4 o   44.140   5.8561   27.321   6.5839   25.593   9.2968   29.059   9.3255   40.934   8.9465   44.048   8.4137 -3.113113 12.28127 
1 1 1   13  -16    5 o   42.893   5.9741   25.902   6.5104   37.206   9.6897   16.600   8.7900   50.525   7.5773   32.565   9.6489 17.95960 12.26851 
1 1 1   13  -16    6 o   91.613   4.0071  112.706   9.5870  108.924   13.439  116.626   13.680   88.536   5.8453   91.721   5.7401 -3.185127 8.192485 
1 1 1   13  -16    7 o   48.421   5.0778   32.339   6.3255   35.904   9.0080   28.870   8.8844   49.837   7.1240   44.052   8.0180 5.784206 10.72567 
1 1 1   13  -16    8 o   39.092   5.7651   21.564   5.7089   8.8895   7.3082   41.406   9.1440   24.998   8.8955   53.808   6.6487 -28.80965 11.10561 
1 1 1   13  -16    9 o   46.416   5.0116   29.813   5.9785   32.084   8.3610   27.437   8.5520   46.963   7.0337   42.780   7.9473 4.182964 10.61291 
1 1 1   13  -16   10 o   29.677   6.8038   13.030   5.1606   11.372   6.9905   15.017   7.6504   27.202   8.7038   30.863   8.9619 -3.660717 12.49294 
1 1 1   13  -16   11 o   14.155   6.2714  -0.7317   4.5982   2.3782   6.3357  -4.1930   6.6841   18.567   7.7769   15.103   7.0204 3.464723 10.47690 
1 1 1   13  -16   12 o   24.425   8.2133   9.0407   6.1928   4.7394   6.8486   28.328   14.502   20.716   8.3094   38.469   12.557 -17.75323 15.05698 
1 1 1   13  -16   13 o   52.848   6.9911   41.536   9.4119   0.0000   0.0000   41.536   9.4119  ?   ?    52.848   6.9911 0.000000 6.991122 
1 1 1   13  -16   14 o   50.327   4.4711   35.150   5.8151   34.621   7.9439   35.761   8.5357   48.482   6.4331   48.908   6.8725 -0.4263115 9.413647 
1 1 1   13  -16   15 o   40.928   4.9275   23.725   5.1609   23.415   7.1212   24.068   7.4901   38.987   7.2613   39.280   7.5761 -0.2929535 10.49404 
1 1 1   13  -16   16 o   11.647   5.3463  -1.9280   3.7036  -2.8618   4.9223  -0.7096   5.6228   13.048   6.0512   15.247   6.8331 -2.199238 9.127359 
1 1 1   13  -16   17 o   31.146   6.2560   14.772   4.9118   22.272   6.9471   7.2748   6.9455   37.468   7.3624   21.993   8.5051 15.47494 11.24906 
1 1 1   13  -16   18 o   22.266   6.9007   7.8892   4.4275   11.369   6.0217   3.7945   6.5323   25.882   8.0520   18.833   7.8928 7.049213 11.27528 
1 1 1   13  -16   19 o   24.896   6.8963   10.038   4.6379   6.8790   6.3904   13.553   6.7416   21.080   8.1563   27.643   8.5066 -6.563799 11.78508 
1 1 1   13  -16   20 o   14.186   6.1034   0.9552   4.0853  -2.3597   5.6251   4.6556   5.9431   13.963   6.4732   18.911   7.6857 -4.948922 10.04844 
1 1 1   13  -15    0 o   37.050   13.307   22.182   16.390   0.0000   0.0000   22.182   16.390  ?   ?    37.050   13.307 0.000000 13.30683 
1 1 1   13  -15    1 o   20.892   9.5724  -4.9198   11.796 -28.1787   18.437   11.200   15.349   20.580   10.090   30.652   12.389 -10.07195 15.97767 
1 1 1   13  -15    2 o   53.292   6.6626   39.786   9.0699   44.263   10.843   29.355   16.550   55.670   7.6613   41.857   13.392 13.81333 15.42898 
1 1 1   13  -15    3 o   24.299   8.5138   7.9203   6.6728   4.7566   7.4951   20.012   14.653   22.065   8.7446   35.746   12.609 -13.68138 15.34449 
1 1 1   13  -15    4 o   42.089   7.1495   25.270   7.5774   25.180   8.8004   25.528   14.900   41.371   8.4315   39.496   12.715 1.874798 15.25621 
1 1 1   13  -15    5 o   19.081   8.8661  -6.7117   10.643   4.7180   17.614 -13.2842   13.357   28.773   12.525   19.632   9.3647 9.141336 15.63911 
1 1 1   13  -15    6 o   55.534   12.722   50.742   18.054   0.0000   0.0000   50.742   18.054  ?   ?    55.534   12.722 0.000000 12.72200 
1 1 1   13  -15   13 o   13.910   6.2237  -1.2302   4.6436  -9.2122   6.8256   5.6474   6.3359   13.337   6.4469   21.331   8.1554 -7.993505 10.39578 
1 1 1   13  -15   14 o   28.405   6.6774   12.023   4.8697   6.8970   6.8160   17.367   6.9598   22.587   8.5000   33.450   8.0620 -10.86342 11.71519 
1 1 1   13  -15   15 o   20.081   6.9767   5.6721   4.4763   14.742   6.9734  -0.6846   5.8378   30.346   8.4743   15.787   7.0267 14.55898 11.00857 
1 1 1   13  -15   16 o   36.149   5.3329   18.707   4.8833   19.314   7.0058   18.134   6.8105   35.060   7.8474   33.946   7.8405 1.113953 11.09298 
1 1 1   13  -15   17 o   46.400   4.5415   30.071   5.4326   25.292   7.3177   35.939   8.1089   40.661   7.1524   49.219   6.4651 -8.557518 9.641289 
1 1 1   13  -15   18 o   40.111   4.8560   22.896   4.9830   21.911   6.7577   24.069   7.3771   37.527   7.1567   39.070   7.5030 -1.542797 10.36885 
1 1 1   13  -15   19 o   14.448   6.1642   1.0397   4.1044   3.9118   5.7876  -1.8661   5.8214   18.527   7.5631   14.659   6.7193 3.868270 10.11676 
1 1 1   13  -15   20 o   32.749   5.5409   15.978   4.5699   23.250   6.9287   10.378   6.0797   38.122   7.2240   24.691   8.1335 13.43122 10.87840 
1 1 1   13  -15   21 o   40.494   4.9698   23.819   5.1453   21.223   7.1771   26.563   7.3803   35.560   7.9304   40.698   7.2078 -5.137341 10.71651 
1 1 1   13  -14    0 o  102.589   3.9519  139.600   10.588  171.159   16.298  116.557   13.927  112.754   5.5350   92.763   5.7775 19.99093 8.000978 
1 1 1   13  -14    1 o  100.952   4.0150  135.198   10.585  161.792   16.292  115.773   13.925  109.420   5.7215   92.473   5.7952 16.94627 8.143703 
1 1 1   13  -14    2 o   64.639   4.5493   55.920   7.6305   83.687   11.984   36.987   9.8956   78.537   5.8858   51.327   7.6133 27.21041 9.623177 
1 1 1   13  -14    3 o  102.886   3.7938  140.177   10.193  157.574   15.530  127.008   13.512  108.118   5.5186   97.134   5.3471 10.98401 7.684114 
1 1 1   13  -14    4 o   76.811   4.0769   78.529   8.1487   86.709   11.943   71.403   11.146   79.988   5.7559   72.462   5.9425 7.526100 8.273015 
1 1 1   13  -14    5 o   50.326   4.8327   34.152   6.2733   32.002   8.5606   36.645   9.2196   47.861   7.0611   51.266   7.0748 -3.404964 9.995553 
1 1 1   13  -14    6 o   55.754   4.8337   41.896   6.9683   35.274   9.8132   48.631   9.8968   49.897   7.7849   59.394   6.4860 -9.496807 10.13277 
1 1 1   13  -14    7 o   22.674   7.6529   6.8578   5.3766   20.235   8.1381  -3.5039   7.1624   37.188   8.5574   16.562   7.5387 20.62558 11.40448 
1 1 1   13  -14    8 o   27.576   7.3188   10.953   5.3583   18.452   8.0013   4.8557   7.2151   35.333   8.7235   22.007   8.6242 13.32645 12.26690 
1 1 1   13  -14    9 o   66.344   4.2929   59.080   7.3980   63.809   11.023   55.204   9.9793   67.934   6.2845   63.245   6.1184 4.689014 8.770977 
1 1 1   13  -14   10 o   77.621   3.9724   80.582   8.0254   81.864   11.591   79.402   11.123   77.225   5.7895   76.148   5.6332 1.077011 8.077792 
1 1 1   13  -14   11 o   13.478   5.9599  -0.9233   4.1333   0.9203   5.5985  -3.1322   6.1280   17.047   7.2339   15.188   6.9364 1.858717 10.02208 
1 1 1   13  -14   12 o   25.263   8.0571   9.2305   5.9940   10.484   6.8306   5.0344   12.500   26.749   8.6085   25.586   10.830 1.163324 13.83484 
1 1 1   13  -14   16 o   56.860   4.9432   44.948   7.2673   45.890   9.3198   43.486   11.608   56.295   6.4560   52.773   8.7278 3.522026 10.85608 
1 1 1   13  -14   17 o   22.425   7.0690   7.5400   4.6243   7.1605   6.5380   7.9199   6.5415   22.478   8.3511   23.198   8.3967 -0.7202454 11.84256 
1 1 1   13  -14   18 o   20.737   6.6793   6.3630   4.1115   5.8605   5.5232   6.9875   6.1575   20.634   7.6738   22.018   8.1194 -1.383640 11.17191 
1 1 1   13  -14   19 o   15.362   6.2033   2.1837   3.8447   0.2923   5.1155   4.6387   5.8282   15.302   6.7030   19.454   7.7108 -4.152562 10.21700 
1 1 1   13  -14   20 o   46.938   4.5775   31.131   5.5396   31.363   8.0453   30.921   7.6389   44.888   7.0992   44.936   6.7154 -0.4795074E-01 9.772226 
1 1 1   13  -13    0 o   56.520   4.7722   42.744   6.9781   42.468   9.9753   43.008   9.7652   55.573   7.0307   56.012   6.8164 -0.4388847 9.792526 
1 1 1   13  -13    1 o   36.596   6.1933   18.456   5.7079   23.129   8.1668   13.993   7.9809   40.471   8.0106   31.351   9.1678 9.119938 12.17452 
1 1 1   13  -13    2 o  107.276   3.7611  151.898   10.537  165.380   15.617  140.631   14.276  111.317   5.3720  102.530   5.3503 8.786934 7.581856 
1 1 1   13  -13    3 o   82.714   4.0790   90.474   8.8111   96.589   12.851   85.050   12.104   84.720   5.8441   79.462   5.8744 5.257599 8.286266 
1 1 1   13  -13    4 o   22.664   7.1788   6.9174   4.7647   4.9976   6.1233   9.8637   7.5858   21.517   8.0645   27.151   9.0905 -5.634415 12.15208 
1 1 1   13  -13    5 o   49.282   5.1625   32.711   6.5457   40.732   9.4830   25.412   9.0464   54.484   6.8137   42.270   8.4897 12.21355 10.88586 
1 1 1   13  -13    6 o   52.797   4.8560   37.396   6.6204   31.037   9.2512   44.071   9.4783   47.060   7.8007   56.786   6.5089 -9.725998 10.15956 
1 1 1   13  -13    7 o   43.814   5.4307   26.064   6.0807   18.913   8.5938   33.233   8.6051   36.110   9.1128   49.027   6.9128 -12.91748 11.43806 
1 1 1   13  -13    8 o   41.087   5.6697   23.086   5.9215   23.259   8.4060   22.916   8.3430   40.310   8.2626   40.008   8.2589 0.3025589 11.68247 
1 1 1   13  -13    9 f   20.444   7.1597   5.2323   4.7188   6.8019   6.6212   3.6122   6.7268   23.448   8.4538   20.707   8.2597 2.741060 11.81901 
1 1 1   13  -13   10 o   93.498   3.8127  116.018   9.3095  114.118   13.283  117.852   13.052   91.745   5.5701   93.355   5.3762 -1.610001 7.741455 
1 1 1   13  -13   11 o   49.397   4.8223   33.056   6.1414   43.407   9.2634   24.938   8.2035   55.922   6.4620   41.605   7.8377 14.31695 10.15807 
1 1 1   13  -13   12 o   15.379   6.5827   0.2783   4.7083   5.5890   6.5870  -5.2693   6.7323   22.043   8.3422   15.044   7.0107 6.998901 10.89685 
1 1 1   13  -13   13 o   58.018   4.4952   45.494   6.7577   44.789   9.5495   46.201   9.5642   56.491   6.5972   57.447   6.4889 -0.9559135 9.253588 
1 1 1   13  -13   14 o   75.331   4.0693   76.268   7.9758   69.000   11.122   83.964   11.444   70.400   6.1100   78.042   5.6534 -7.642044 8.324265 
1 1 1   13  -13   15 o   30.746   7.3802   14.009   5.8506   16.567   7.0300   8.2465   10.553   33.106   8.1789   26.042   10.359 7.063755 13.19828 
1 1 1   13  -13   18 f   40.282   5.7532   23.296   5.8803   22.546   7.2270   24.766   10.115   38.492   7.4588   38.248   10.010 0.2442017 12.48362 
1 1 1   13  -13   19 o   12.295   5.6244  -1.9892   4.0503   0.1806   5.4797  -4.6021   6.0132   15.830   6.9359   13.858   6.5120 1.971682 9.513783 
1 1 1   13  -13   20 o   22.328   6.6108   7.6166   4.1272   10.663   5.8261   4.5480   5.8475   25.729   7.9063   19.413   7.7143 6.316492 11.04630 
1 1 1   13  -13   21 o   19.311   6.6973   5.4914   4.1241   6.6511   5.8239   4.3249   5.8409   21.132   7.8758   19.008   7.6564 2.123831 10.98401 
1 1 1   13  -13   22 o   22.369   6.6832   7.8582   4.2040   7.0583   5.7451   8.7803   6.1681   21.373   7.8486   23.159   8.1796 -1.786829 11.33604 
1 1 1   13  -12    0 o   23.393   7.5092   7.2781   5.2001  -1.3650   6.8726   18.853   7.9533   17.616   7.7417   36.477   8.5054 -18.86161 11.50117 
1 1 1   13  -12    1 o   46.921   5.3310   29.618   6.4164   35.713   9.3428   24.176   8.8275   51.013   7.2141   41.429   8.4455 9.584717 11.10721 
1 1 1   13  -12    2 o   21.638   7.5664   5.7229   5.2691   3.3516   7.1972   8.4620   7.7350   21.269   8.5230   26.061   9.1644 -4.791689 12.51510 
1 1 1   13  -12    3 o   14.513   6.4896  -1.9665   5.0412  -2.2698   6.8536  -1.6091   7.4413   17.065   7.6034   18.232   8.0327 -1.166477 11.06054 
1 1 1   13  -12    4 o   35.822   6.3928   17.667   5.7611   7.6508   7.9497   28.745   8.3608   25.469   9.2507   45.658   7.2545 -20.18955 11.75597 
1 1 1   13  -12    5 o  125.133   3.6507  206.231   11.930  196.358   16.808  216.255   16.936  121.527   5.2961  127.626   5.0812 -6.099297 7.339443 
1 1 1   13  -12    6 o   55.529   4.5654   41.091   6.5619   37.166   9.4871   44.691   9.0857   52.020   7.1743   57.473   6.1488 -5.453369 9.448730 
1 1 1   13  -12    7 f   45.416   5.2137   27.783   6.0717   33.318   8.9585   23.080   8.2576   49.172   7.1886   40.481   8.0938 8.690201 10.82525 
1 1 1   13  -12    8 o   42.354   5.5683   24.339   6.0097   26.017   8.5032   22.663   8.4947   43.081   7.8470   39.961   8.4062 3.119980 11.49958 
1 1 1   13  -12    9 o   18.783   7.1524   3.5165   4.8611   3.6229   6.8348   3.4076   6.9152   20.984   8.3396   20.893   8.3607 0.9064102E-01 11.80891 
1 1 1   13  -12   10 o  110.526   3.7468  161.478   10.815  163.004   15.322  159.962   15.267  110.368   5.3158  109.317   5.3479 1.050575 7.540410 
1 1 1   13  -12   11 o   16.572   6.8305   1.4231   4.7775   2.3947   6.3894   0.1910   7.1948   19.397   7.9357   18.787   8.0913 0.6103458 11.33332 
1 1 1   13  -12   12 o   69.265   4.1032   64.038   7.3891   61.055   10.301   67.199   10.605   66.826   5.9652   70.195   5.8381 -3.368454 8.346708 
1 1 1   13  -12   13 o  110.538   3.7070  162.253   10.701  157.220   15.020  167.441   15.250  107.853   5.3327  111.367   5.2434 -3.513306 7.478663 
1 1 1   13  -12   14 o  134.251   5.3162  244.452   18.638   0.0000   0.0000  244.452   18.638  ?   ?   134.251   5.3162 0.000000 5.316150 
1 1 1   13  -12   15 o   43.494   5.0291   25.947   5.6070   41.151   8.9542   16.140   7.1915   54.139   6.4608   32.851   8.3614 21.28788 10.56668 
1 1 1   13  -12   16 o   82.931   3.8264   92.051   8.2871   92.912   11.826   91.222   11.616   82.063   5.5511   81.350   5.5000 0.7129593 7.814364 
1 1 1   13  -12   17 o   43.885   11.141   32.304   12.790   0.0000   0.0000   32.304   12.790  ?   ?    43.885   11.141 0.000000 11.14068 
1 1 1   13  -12   20 o   37.322   5.2101   19.826   4.9397   25.466   6.9655   14.120   7.0062   41.365   6.6753   29.461   8.5826 11.90432 10.87291 
1 1 1   13  -12   21 o   54.497   4.1675   41.097   5.8862   40.733   8.1375   41.497   8.5247   52.701   6.0207   52.940   6.2889 -0.2398643 8.706276 
1 1 1   13  -12   22 o   66.913   3.9269   61.808   6.8320   60.501   9.3940   63.276   9.9542   64.394   5.6431   65.578   5.8747 -1.183937 8.145932 
1 1 1   13  -12   23 o   13.992   5.9923   0.8203   3.9055  -1.2491   5.3708   3.1426   5.6894   14.449   6.5579   17.826   7.4096 -3.377596 9.894839 
1 1 1   13  -11    0 o   50.170   4.7879   33.573   6.1970   28.505   8.3623   39.748   9.2296   45.545   7.2754   54.134   6.6696 -8.589264 9.869852 
1 1 1   13  -11    1 o   73.351   3.9816   71.065   7.5984   72.652   10.730   69.469   10.761   73.758   5.6128   72.071   5.7659 1.687378 8.046634 
1 1 1   13  -11    2 o   68.128   4.1080   61.378   7.2748   80.878   11.047   46.445   9.6669   77.890   5.4653   58.663   6.4145 19.22738 8.427078 
1 1 1   13  -11    3 o  114.724   3.6086  173.080   10.811  182.306   15.688  164.735   14.920  117.323   5.1201  111.525   5.1229 5.797981 7.242901 
1 1 1   13  -11    4 o   88.682   3.7118  103.476   8.5964  104.953   12.226  102.031   12.089   88.815   5.2952   87.561   5.3120 1.254425 7.500405 
1 1 1   13  -11    5 o  112.174   3.6377  165.528   10.656  167.357   15.161  163.742   14.981  112.369   5.1664  111.151   5.1611 1.218567 7.302666 
1 1 1   13  -11    6 o   40.234   5.7691   21.951   5.8883   20.971   8.3940   22.900   8.2621   38.574   8.5565   40.468   8.1004 -1.894501 11.78266 
1 1 1   13  -11    7 o   18.046   7.0248   2.8193   4.7626   0.1368   6.3229   6.3370   7.2406   17.874   7.6389   23.833   8.8014 -5.958235 11.65412 
1 1 1   13  -11    8 o  118.138   3.7143  183.806   11.459  193.465   16.673  175.159   15.776  120.675   5.2907  114.835   5.2604 5.839882 7.460782 
1 1 1   13  -11    9 o   55.235   4.5644   40.651   6.5250   38.310   8.9194   43.347   9.5705   53.039   6.5808   56.451   6.6174 -3.412090 9.332534 
1 1 1   13  -11   10 f   88.456   3.8256  103.236   8.8373  106.604   12.594   99.969   12.404   89.267   5.4280   86.397   5.5264 2.870285 7.746275 
1 1 1   13  -11   11 o   72.012   3.9879   68.767   7.4704   75.743   10.932   62.655   10.233   75.035   5.6194   68.139   5.8058 6.895729 8.079877 
1 1 1   13  -11   12 o   31.595   6.6275   14.013   5.2939   11.881   7.4245   16.218   7.5504   28.978   8.9287   33.519   8.5871 -4.540510 12.38787 
1 1 1   13  -11   13 o   82.058   3.8165   89.270   8.1786  101.079   12.307   79.932   10.945   86.472   5.4783   76.855   5.4892 9.617142 7.755193 
1 1 1   13  -11   14 o  113.949   4.2149  173.092   12.543  177.855   15.760  164.864   20.715  114.855   5.2542  108.770   7.3354 6.085617 9.023027 
1 1 1   13  -11   15 o   93.071   3.7084  115.162   9.0135  123.009   13.080  108.065   12.439   95.190   5.2822   89.148   5.3677 6.041557 7.530913 
1 1 1   13  -11   16 o   41.377   5.1087   23.524   5.4031   26.662   7.9623   20.846   7.3560   43.034   7.3487   37.769   7.7185 5.265034 10.65738 
1 1 1   13  -11   17 f   39.028   4.9961   21.016   4.9752   20.577   6.9701   21.472   7.1039   37.498   7.3805   38.334   7.3637 -0.8364792 10.42573 
1 1 1   13  -11   18 o   34.653   5.5953   16.978   4.8910   17.237   6.8751   16.713   6.9596   33.736   7.9363   33.117   8.1114 0.6189003 11.34814 
1 1 1   13  -11   21 o   73.202   3.8470   73.044   7.3286   79.074   10.371   67.030   10.357   74.735   5.3490   68.252   5.8680 6.483543 7.940120 
1 1 1   13  -11   22 f   35.359   5.3985   18.135   4.8270   17.171   6.3580   19.446   7.4162   32.880   7.5622   34.389   8.3430 -1.509281 11.26023 
1 1 1   13  -11   23 f   40.238   4.7657   23.052   4.9106   25.440   6.8512   20.530   7.0419   40.795   6.6607   35.612   7.7886 5.183216 10.24829 
1 1 1   13  -10    0 o   11.332   5.3906  -5.4762   4.3633  -4.5917   6.1048  -6.3999   6.2385   14.769   6.8105   14.116   6.6331 0.6529551 9.506853 
1 1 1   13  -10    1 o   25.375   7.0757   8.8577   4.8653   5.4229   6.7527   12.566   7.0160   22.700   8.4765   30.099   8.5337 -7.398890 12.02808 
1 1 1   13  -10    2 o  111.129   3.5381  162.202   10.268  176.160   15.129  150.282   13.981  115.473   5.0171  106.654   5.0197 8.818756 7.097030 
1 1 1   13  -10    3 o  116.875   3.5496  179.421   10.834  176.048   15.408  182.719   15.237  115.406   5.1125  117.615   4.9606 -2.208115 7.123559 
1 1 1   13  -10    4 o  108.512   3.5830  154.691   10.154  162.098   14.856  148.197   13.910  110.726   5.1374  105.899   5.0297 4.826721 7.189675 
1 1 1   13  -10    5 o   65.889   4.1074   57.370   7.0324   56.618   9.9223   58.129   9.9686   65.044   5.9057   65.928   5.8507 -0.8834915 8.313103 
1 1 1   13  -10    6 o   66.221   4.1436   57.975   7.1299   64.370   10.370   52.241   9.8192   69.405   5.7735   62.389   6.1049 7.015991 8.402535 
1 1 1   13  -10    7 o   30.343   6.8512   12.786   5.3006   14.068   7.2481   11.313   7.7714   31.680   8.5586   28.917   9.1692 2.762650 12.54288 
1 1 1   13  -10    8 o  116.615   3.5754  178.803   10.889  184.558   15.726  173.502   15.092  118.057   5.1006  114.482   5.0478 3.574471 7.176092 
1 1 1   13  -10    9 o   96.372   3.6357  122.181   9.1503  113.661   12.692  131.401   13.204   92.428   5.2800   99.461   5.1007 -7.032471 7.341372 
1 1 1   13  -10   10 f  111.313   3.6458  163.112   10.598  179.984   15.572  148.552   14.466  116.470   5.1196  105.774   5.2368 10.69635 7.323531 
1 1 1   13  -10   11 o  137.034   3.6442  247.374   13.042  254.032   18.670  241.029   18.225  138.253   5.1711  134.663   5.1823 3.589844 7.320943 
1 1 1   13  -10   12 o   79.347   3.7787   83.087   7.8302   75.159   10.873   91.630   11.286   74.799   5.6067   82.766   5.2486 -7.966553 7.680098 
1 1 1   13  -10   13 o   59.827   4.2455   47.691   6.5901   55.553   9.7755   41.142   8.9225   64.018   5.9139   54.859   6.3450 9.159042 8.673703 
1 1 1   13  -10   14 o   98.688   3.6929  128.946   9.5177  136.568   13.979  122.359   12.995  100.686   5.3354   95.342   5.2393 5.343269 7.477689 
1 1 1   13  -10   15 o   62.912   5.8836   54.153   9.5544   0.0000   0.0000   54.153   9.5544  ?   ?    62.912   5.8836 0.000000 5.883626 
1 1 1   13  -10   16 o   20.196   6.6116   5.5019   4.0197   5.1433   5.4440   5.9318   5.9605   20.747   7.6369   21.932   8.0034 -1.185381 11.06245 
1 1 1   13  -10   17 o   78.866   3.7445   82.909   7.7122   97.004   11.548   71.563   10.362   84.323   5.2706   72.221   5.5359 12.10243 7.643599 
1 1 1   13  -10   18 o   27.280   6.4929   10.800   4.5588   10.047   6.3469   11.602   6.5523   26.098   8.2875   27.811   8.3513 -1.713673 11.76551 
1 1 1   13  -10   19 o   59.436   5.3643   49.096   8.2366   54.951   10.093   37.422   14.251   62.213   6.2990   46.751   11.700 15.46247 13.28824 
1 1 1   13  -10   21 o   54.504   4.8485   41.362   6.8293   37.095   8.2534   50.626   12.162   50.465   6.4069   57.070   8.4123 -6.605774 10.57427 
1 1 1   13  -10   22 o   56.566   4.1130   44.054   6.0343   41.401   8.0241   47.508   9.1551   53.466   5.8418   56.897   6.2652 -3.430901 8.566202 
1 1 1   13  -10   23 o   66.455   3.9371   60.814   6.8024   51.967   8.9797   72.727   10.420   59.604   5.8441   70.768   5.6863 -11.16405 8.153998 
1 1 1   13  -10   24 o   25.521   6.5571   10.125   4.3936   6.3392   6.0200   14.440   6.4269   20.897   7.9590   29.442   8.1032 -8.544912 11.35821 
1 1 1   13   -9    0 o  169.668   3.6054  377.968   15.975  392.677   23.341  365.006   21.911  172.434   5.1834  166.296   5.0454 6.137207 7.233455 
1 1 1   13   -9    1 o   27.839   6.6380   10.712   4.7580   10.052   6.7624   11.359   6.6958   27.367   8.5360   28.770   8.3929 -1.402542 11.97095 
1 1 1   13   -9    2 o   72.632   3.8562   69.505   7.2883   75.741   10.570   63.854   10.063   75.516   5.3954   69.255   5.6120 6.260544 7.784943 
1 1 1   13   -9    3 o   76.331   3.7582   76.530   7.4915   84.831   11.074   69.526   10.172   79.954   5.3344   72.328   5.4248 7.625595 7.608201 
1 1 1   13   -9    4 o   98.532   3.5345  127.440   9.0950  130.246   13.091  124.823   12.645   99.211   5.0696   97.135   5.0019 2.075615 7.121729 
1 1 1   13   -9    5 o   98.287   3.5744  126.834   9.1746  151.646   14.062  108.443   12.106  107.188   5.0235   90.478   5.1449 16.70999 7.190661 
1 1 1   13   -9    6 o  104.071   3.5639  142.220   9.6860  156.450   14.109  129.536   13.321  108.868   4.9626   98.885   5.1763 9.982872 7.170864 
1 1 1   13   -9    7 o   73.113   3.8076   70.452   7.2450   60.026   9.7892   83.080   10.773   67.085   5.6400   79.099   5.2451 -12.01381 7.701948 
1 1 1   13   -9    8 o  151.639   3.6440  302.183   14.431  300.130   20.455  304.217   20.361  150.626   5.2000  151.670   5.1405 -1.044388 7.311970 
1 1 1   13   -9    9 o   85.571   3.6867   96.279   8.2386  101.248   11.888   91.688   11.428   87.294   5.2389   83.039   5.2974 4.254440 7.450415 
1 1 1   13   -9   10 o  169.742   3.6890  378.964   16.353  374.274   22.935  383.814   23.322  168.077   5.2251  170.195   5.2472 -2.118240 7.405072 
1 1 1   13   -9   11 o   20.655   7.1500   5.2395   4.6995   5.6857   6.1916   4.6332   7.2180   22.372   8.1581   22.350   8.6627 0.2223969E-01 11.89944 
1 1 1   13   -9   12 o   10.633   5.0812  -5.2988   3.9703  -2.8430   5.4398  -8.0985   5.8082   14.612   6.6193   12.669   6.0785 1.943316 8.986825 
1 1 1   13   -9   13 o   33.713   5.8566   15.617   4.9691   15.032   7.0858   16.184   6.9704   32.509   8.3134   33.781   8.0209 -1.271236 11.55196 
1 1 1   13   -9   14 o   35.052   5.7981   16.905   5.1219   17.464   7.3689   16.382   7.1243   34.918   8.2177   33.825   8.1593 1.093010 11.58035 
1 1 1   13   -9   15 o   53.150   6.5589   39.011   8.9109   39.011   8.9109   0.0000   0.0000   53.150   6.5589  ?   ?  0.000000 6.558942 
1 1 1   13   -9   16 o   21.096   7.0031   5.9446   4.5041   9.5003   6.6794   2.9795   6.0995   26.065   8.5222   19.439   7.8262 6.625429 11.57054 
1 1 1   13   -9   17 o   61.546   3.9163   50.656   6.2619   44.885   8.6056   57.149   9.1288   57.090   5.8549   64.692   5.4544 -7.601452 8.001833 
1 1 1   13   -9   18 o   99.327   3.6258  131.416   9.4052  138.435   13.779  125.293   12.870  100.737   5.2558   95.901   5.1576 4.836510 7.363680 
1 1 1   13   -9   19 o   24.470   6.4783   8.7114   4.2049   17.697   6.4064   1.9104   5.5735   34.645   7.3105   17.636   7.3325 17.00892 10.35417 
1 1 1   13   -9   22 o   27.293   5.9300   10.974   4.1059   10.083   5.3330   12.271   6.4338   25.504   7.5046   27.724   8.2643 -2.220072 11.16324 
1 1 1   13   -9   23 o   20.420   6.6949   6.2098   4.1211   11.889   5.8552   0.6349   5.8013   27.188   7.8247   16.372   7.1560 10.81523 10.60348 
1 1 1   13   -9   24 f   39.104   5.1810   22.030   5.1607   15.772   7.0466   29.269   7.5790   30.601   8.5091   43.730   6.8624 -13.12932 10.93150 
1 1 1   13   -8    0 o   54.610   4.2454   39.448   6.0071   39.514   8.5666   39.385   8.4257   54.277   6.1523   54.210   6.0550 0.6685257E-01 8.632165 
1 1 1   13   -8    1 o   24.513   6.7701   8.2307   4.4771   2.0910   6.5576   13.591   6.1275   19.733   8.0524   31.305   7.5767 -11.57150 11.05657 
1 1 1   13   -8    2 o   85.990   3.6136   97.040   8.1149  106.552   11.899   88.769   11.096   89.742   5.0981   81.860   5.2174 7.882195 7.294680 
1 1 1   13   -8    3 o   80.895   3.6179   85.883   7.6432   88.674   11.058   83.331   10.576   81.818   5.2024   79.320   5.1331 2.497688 7.308519 
1 1 1   13   -8    4 o   79.228   3.6730   82.395   7.5997   91.332   11.036   74.337   10.481   83.058   5.1129   74.839   5.3987 8.218597 7.435532 
1 1 1   13   -8    5 o   47.628   4.4629   30.108   5.4863   33.540   7.7366   26.637   7.7811   49.973   6.0515   44.240   6.9651 5.732964 9.226801 
1 1 1   13   -8    6 o  129.620   3.4525  220.434   11.687  246.646   17.491  199.292   15.708  136.781   4.8966  122.953   4.8921 13.82834 6.921669 
1 1 1   13   -8    7 o  107.652   3.5152  152.096   9.8823  150.101   13.886  154.144   14.067  106.670   4.9847  108.098   4.9832 -1.427643 7.048317 
1 1 1   13   -8    8 o  103.024   3.5319  139.341   9.5026  139.435   13.404  139.247   13.473  102.783   4.9938  102.707   5.0231 0.7554626E-01 7.083071 
1 1 1   13   -8    9 f   94.713   5.1334  118.889   12.650   0.0000   0.0000  118.889   12.650  ?   ?    94.713   5.1334 0.000000 5.133424 
1 1 1   13   -8   10 o   48.762   4.6049   31.642   5.7945   27.105   8.0253   36.583   8.3752   44.486   7.1500   52.071   6.2862 -7.584164 9.520416 
1 1 1   13   -8   11 o   78.302   3.7742   80.653   7.7177   84.045   11.028   77.397   10.804   79.467   5.3450   76.212   5.4648 3.255028 7.644175 
1 1 1   13   -8   12 o   74.494   3.8121   73.255   7.3914   73.824   10.655   72.727   10.262   74.345   5.5274   73.837   5.3584 0.5077133 7.698359 
1 1 1   13   -8   13 o   91.684   3.6837  110.718   8.8201  114.380   12.850  107.456   12.128   92.605   5.3361   89.799   5.1938 2.805710 7.446430 
1 1 1   13   -8   14 o   87.697   3.7044  101.452   8.4840  102.871   11.936  100.003   12.062   87.720   5.2341   86.432   5.3702 1.288170 7.498963 
1 1 1   13   -8   15 o  117.138   3.6337  181.299   11.116  194.567   16.207  169.516   15.274  120.638   5.1444  112.578   5.1952 8.059776 7.311297 
1 1 1   13   -8   16 o   73.063   5.5051   72.308   10.427   0.0000   0.0000   72.308   10.427  ?   ?    73.063   5.5051 0.000000 5.505136 
1 1 1   13   -8   17 o   65.949   3.9375   58.056   6.7505   56.599   9.4653   59.563   9.6301   64.361   5.6900   66.063   5.6357 -1.701927 8.008624 
1 1 1   13   -8   18 o   65.167   3.9341   56.843   6.6639   54.266   9.3790   59.471   9.4700   62.786   5.7851   65.877   5.5564 -3.090874 8.021261 
1 1 1   13   -8   19 o   44.737   4.7105   27.354   5.4207   34.406   8.0451   21.490   7.3359   49.369   6.3899   38.254   7.6108 11.11470 9.937572 
1 1 1   13   -8   20 o  115.720   4.4965  181.658   13.589  196.501   17.075  156.018   22.442  119.273   5.4817  102.251   8.4807 17.02212 10.09808 
1 1 1   13   -8   22 o   13.914   5.9002   0.7017   3.7202   1.7716   5.0797  -0.5361   5.4637   16.650   6.9678   15.427   6.8357 1.222670 9.760949 
1 1 1   13   -8   23 o   15.568   6.1419   2.4777   3.6820   2.8026   5.4503   2.2049   4.9938   17.708   7.2967   16.748   6.9501 0.9594440 10.07700 
1 1 1   13   -8   24 o   60.929   4.1069   51.322   6.4966   45.881   9.2150   56.699   9.1605   55.379   6.4951   62.530   5.6713 -7.151752 8.622643 
1 1 1   13   -7    0 o   71.873   3.6420   67.952   6.8136   67.790   9.6545   68.112   9.6174   71.515   5.2051   71.693   5.1715 -0.1774826 7.337390 
1 1 1   13   -7    1 o   68.744   3.8092   62.220   6.8119   58.595   9.6072   65.885   9.6599   66.384   5.5938   70.484   5.2865 -4.099686 7.696568 
1 1 1   13   -7    2 o   40.247   4.8912   21.640   5.0353   23.503   7.3085   19.957   6.9473   41.522   6.9881   38.133   7.2410 3.388546 10.06307 
1 1 1   13   -7    3 f  121.040   3.4312  192.122   10.846  203.072   15.864  182.510   14.862  124.168   4.8921  117.726   4.8341 6.441925 6.877606 
1 1 1   13   -7    4 o   38.034   5.0177   19.383   4.8622   21.244   6.9110   17.559   6.8418   39.432   6.9659   35.650   7.5820 3.782047 10.29612 
1 1 1   13   -7    5 o   17.092   6.6772   2.3745   4.3148   7.8954   6.3312  -2.4138   5.8961   24.901   8.3047   15.694   7.0180 9.206617 10.87290 
1 1 1   13   -7    6 o  240.663   4.0945  761.043   25.734  757.665   36.330  764.444   36.456  239.370   5.8117  240.442   5.8058 -1.071564 8.214858 
1 1 1   13   -7    7 o  123.885   3.4452  201.315   11.146  207.467   15.926  195.407   15.605  125.483   4.8600  121.771   4.9072 3.712440 6.906537 
1 1 1   13   -7    8 o   62.815   3.8010   52.002   6.2060   47.386   8.5142   57.234   9.0647   59.636   5.5299   65.628   5.3351 -5.992393 7.683941 
1 1 1   13   -7    9 o  105.560   3.4630  146.232   9.5466  146.835   13.726  145.667   13.287  105.496   4.9820  105.106   4.8406 0.3901520 6.946370 
1 1 1   13   -7   10 o   82.169   3.6267   88.684   7.7824   92.970   11.205   84.690   10.817   83.729   5.1492   79.884   5.2138 3.845367 7.327876 
1 1 1   13   -7   11 o   79.409   3.6622   82.873   7.5945   69.795   10.230   98.928   11.335   72.395   5.4512   86.368   5.0474 -13.97328 7.429073 
1 1 1   13   -7   12 o   18.893   6.9042   3.9212   4.4379   6.0223   6.3279   1.8874   6.2258   22.864   8.2611   19.086   7.8237 3.778053 11.37790 
1 1 1   13   -7   13 o   75.057   3.7808   74.357   7.3872   72.736   10.541   75.922   10.356   73.790   5.5097   75.463   5.2882 -1.673393 7.636836 
1 1 1   13   -7   14 o   70.254   3.9069   65.296   7.1397   69.148   10.433   61.904   9.7915   71.819   5.6072   67.944   5.5672 3.875565 7.901490 
1 1 1   13   -7   15 o   83.292   3.7236   91.587   8.0995  101.569   12.062   83.392   10.930   87.065   5.3308   78.857   5.3389 8.207390 7.544641 
1 1 1   13   -7   16 o   38.546   7.5437   21.073   7.3219   21.073   7.3219   0.0000   0.0000   38.546   7.5437  ?   ?  0.000000 7.543691 
1 1 1   13   -7   17 o   14.081   6.0011   0.2161   3.8825   1.8033   5.4291  -1.4453   5.5545   17.703   7.2872   15.483   6.8747 2.219727 10.01822 
1 1 1   13   -7   18 o   71.500   3.7434   68.134   6.9655   65.949   9.9644   70.221   9.7408   69.515   5.5347   71.911   5.2225 -2.396164 7.609643 
1 1 1   13   -7   19 o   71.877   3.7577   69.075   7.0291   68.763   9.9955   69.380   9.8867   70.817   5.4465   71.190   5.3571 -0.3733902 7.639579 
1 1 1   13   -7   20 o   86.302   3.6705   99.613   8.2725  102.275   11.667   96.922   11.731   86.291   5.2017   83.847   5.3859 2.443916 7.487741 
1 1 1   13   -7   22 o   42.275   4.7505   24.827   5.1539   21.903   7.0122   28.262   7.6007   38.194   7.2961   43.804   6.8703 -5.609432 10.02172 
1 1 1   13   -7   23 o   18.106   6.6472   4.2769   4.1206   3.7781   6.1169   4.6913   5.5754   19.172   7.7951   19.565   7.6049 -0.3921146 10.89029 
1 1 1   13   -7   24 o   63.235   4.0013   55.033   6.5736   55.389   9.3703   54.688   9.2244   61.651   5.8916   61.322   5.8302 0.3289833 8.288679 
1 1 1   13   -7   25 f   16.691   6.4612   3.3035   4.0116   7.6406   5.9462  -0.3195   5.4347   22.263   8.0130   15.223   6.7776 7.039795 10.49496 
1 1 1   13   -6    0 o   66.418   3.6810   58.045   6.3598   51.127   8.9389   65.135   9.0503   62.002   5.5804   70.160   4.9716 -8.158367 7.473795 
1 1 1   13   -6    1 o   70.531   3.6719   65.430   6.7400   63.843   9.3987   67.109   9.6707   69.411   5.2232   71.171   5.2400 -1.759583 7.398627 
1 1 1   13   -6    2 o   59.456   3.8237   46.578   5.9055   45.101   8.4270   48.003   8.2783   58.197   5.6144   60.112   5.3286 -1.914764 7.740472 
1 1 1   13   -6    3 o  182.251   3.6406  435.696   17.327  445.552   25.063  426.672   23.982  183.860   5.2198  179.960   5.1029 3.900513 7.299703 
1 1 1   13   -6    4 o   16.857   6.3533   2.7639   3.8108   0.9005   5.3893   4.6272   5.3892   17.265   7.1969   20.726   7.6030 -3.460728 10.46908 
1 1 1   13   -6    5 o   96.353   3.4513  121.730   8.6845  127.791   12.543  116.149   12.036   98.519   4.8752   93.789   4.9313 4.729454 6.934359 
1 1 1   13   -6    6 o   65.742   3.7881   56.907   6.4760   47.406   8.6883   68.785   9.7143   59.661   5.6434   72.053   5.1974 -12.39277 7.672128 
1 1 1   13   -6    7 o  112.268   3.3789  165.262   9.9068  186.081   14.797  148.350   13.337  118.887   4.7660  106.144   4.8113 12.74390 6.772248 
1 1 1   13   -6    8 o  101.884   3.3961  136.126   9.0361  131.725   12.581  140.815   12.987  100.007   4.8170  103.402   4.8093 -3.394661 6.806831 
1 1 1   13   -6    9 o   19.497   6.8243   4.5054   4.2867   1.3854   5.9944   7.7709   6.1327   18.465   7.6346   24.636   8.1714 -6.170834 11.18299 
1 1 1   13   -6   10 o   51.583   4.3420   35.258   5.7948   35.444   8.4493   35.093   7.9625   51.277   6.4525   51.106   6.0857 0.1706505 8.869661 
1 1 1   13   -6   11 o   95.207   3.4924  119.012   8.6834  124.467   12.731  114.267   11.874   96.949   5.0456   92.916   4.9110 4.033508 7.041079 
1 1 1   13   -6   12 o   46.766   4.5970   29.119   5.5418   28.579   7.9790   29.624   7.7029   45.786   6.8861   46.738   6.4856 -0.9519691 9.459487 
1 1 1   13   -6   13 o  117.590   3.5232  181.762   10.819  190.516   15.867  174.155   14.791  119.963   5.0647  114.736   4.9363 5.227493 7.072359 
1 1 1   13   -6   14 o   17.385   6.5545   3.0258   4.0567   6.8318   5.9343  -0.3129   5.5581   23.335   8.0371   16.467   7.1018 6.868219 10.72527 
1 1 1   13   -6   15 o   23.380   6.7191   7.5506   4.3203   9.9701   6.0266   4.9926   6.1966   26.795   8.0010   21.613   8.1102 5.182451 11.39264 
1 1 1   13   -6   16 o   63.201   3.8750   53.043   6.3649   64.816   9.4852   43.400   8.5846   69.416   5.2717   56.504   5.9048 12.91225 7.915660 
1 1 1   13   -6   17 o   19.786   6.6571   5.0896   4.0683   0.2496   5.6786   10.194   5.8315   16.855   7.2223   26.772   7.8389 -9.916964 10.65876 
1 1 1   13   -6   18 o   34.828   5.1395   16.658   4.5341   21.794   6.6582   12.217   6.1916   39.326   6.7247   29.002   7.9418 10.32418 10.40641 
1 1 1   13   -6   19 o   38.318   5.1194   20.190   4.9948   21.601   7.3356   18.971   6.8199   38.609   7.5459   36.161   7.4690 2.447735 10.61729 
1 1 1   13   -6   20 o   20.059   6.6807   5.4956   4.0976   9.4601   5.7096   1.2849   5.8842   25.402   7.8304   17.568   7.4333 7.834116 10.79675 
1 1 1   13   -6   22 o   61.605   4.0889   51.629   6.5410   56.991   9.4505   46.698   9.0625   63.521   5.7595   57.145   6.1706 6.376560 8.440895 
1 1 1   13   -6   23 f   42.399   4.6661   25.064   5.0811   27.580   7.4077   22.829   6.9825   43.057   6.8148   38.877   7.1405 4.179123 9.870562 
1 1 1   13   -6   24 o   65.086   5.6776   61.063   9.5538   0.0000   0.0000   61.063   9.5538  ?   ?    65.086   5.6776 0.000000 5.677616 
1 1 1   13   -6   25 o   33.507   5.8952   16.636   4.9702   19.614   7.5724   14.383   6.5878   34.365   8.4876   29.491   8.2370 4.874289 11.82743 
1 1 1   13   -5    0 o   70.480   3.5571   65.293   6.5261   62.193   9.1526   68.500   9.3080   68.531   5.1517   71.972   4.9828 -3.440704 7.167198 
1 1 1   13   -5    1 o  145.805   3.4169  278.642   13.011  246.012   17.196  322.326   19.897  136.749   4.8152  156.516   4.8678 -19.76683 6.847041 
1 1 1   13   -5    2 o   68.559   3.6401   61.810   6.4941   57.613   9.0062   66.356   9.3729   65.923   5.2756   70.810   5.1027 -4.887337 7.339583 
1 1 1   13   -5    3 o  154.035   3.4524  311.012   13.888  291.037   18.811  334.942   20.589  148.729   4.8432  159.529   4.9421 -10.79968 6.919613 
1 1 1   13   -5    4 o   91.450   3.4160  109.621   8.1583  114.264   11.702  105.229   11.380   93.067   4.8311   89.288   4.8992 3.778488 6.880543 
1 1 1   13   -5    5 o   90.697   3.4315  107.834   8.1278   99.770   11.353  116.314   11.641   86.904   5.0238   93.908   4.7625 -7.003548 6.922439 
1 1 1   13   -5    6 o   78.887   3.4522   81.588   7.1121   74.237   9.6997   90.136   10.459   74.924   4.9857   82.612   4.8696 -7.687874 6.969254 
1 1 1   13   -5    7 o   46.874   4.4215   29.135   5.3485   38.683   7.8307   20.786   7.3228   53.846   5.6530   38.901   7.4797 14.94484 9.375658 
1 1 1   13   -5    8 o  146.993   3.4809  283.351   13.362  276.749   18.818  290.067   18.978  144.947   4.9712  148.413   4.8964 -3.465881 6.977704 
1 1 1   13   -5    9 o   69.903   3.6144   64.281   6.5757   59.499   9.1147   69.470   9.4958   66.964   5.2542   72.430   5.0519 -5.465935 7.288911 
1 1 1   13   -5   10 o   43.872   4.6988   25.631   5.2997   31.094   8.0800   21.506   7.0210   47.959   6.6284   39.641   7.0398 8.318089 9.669250 
1 1 1   13   -5   11 f  186.966   3.7123  459.112   18.126  456.409   25.732  461.776   25.537  185.854   5.3016  186.973   5.2299 -1.119125 7.447082 
1 1 1   13   -5   12 o   23.000   6.3904   7.2479   3.9760   8.6861   5.6265   5.8133   5.6194   25.374   7.7652   22.115   7.8077 3.259094 11.01170 
1 1 1   13   -5   13 o  205.007   3.8597  552.900   20.664  574.583   30.357  534.177   28.209  208.143   5.5847  200.804   5.3792 7.339935 7.754043 
1 1 1   13   -5   14 o   66.625   3.8692   58.650   6.7032   55.048   9.3586   62.445   9.6058   64.112   5.6472   68.377   5.4239 -4.264763 7.830016 
1 1 1   13   -5   15 o   81.790   3.5940   88.107   7.6767   93.428   11.021   83.092   10.699   83.726   5.0643   78.890   5.2227 4.835663 7.274808 
1 1 1   13   -5   16 o   45.802   4.5790   28.128   5.4036   21.049   7.2018   37.247   8.1740   38.714   7.3928   52.291   6.1003 -13.57695 9.584765 
1 1 1   13   -5   17 o   51.740   4.8789   36.078   6.5146   62.039   12.201   25.725   7.7048   66.956   7.0853   42.822   7.1411 24.13417 10.05972 
1 1 1   13   -5   18 o  112.223   3.5464  166.848   10.394  174.979   15.075  159.482   14.349  114.077   5.0602  108.918   5.0447 5.159157 7.145248 
1 1 1   13   -5   19 o   85.400   3.6060   96.911   8.0424  104.049   11.452   89.966   11.297   87.650   5.0241   81.287   5.3515 6.362984 7.340298 
1 1 1   13   -5   20 o   29.349   5.9590   12.269   4.4113   7.6119   5.7114   19.155   6.9451   23.341   7.8875   36.075   7.6112 -12.73415 10.96093 
1 1 1   13   -5   22 o   66.158   3.9316   59.284   6.7623   57.131   9.3964   61.598   9.7396   63.697   5.7092   66.170   5.6916 -2.472511 8.061624 
1 1 1   13   -5   23 o   32.080   5.5677   14.812   4.4953   13.815   6.1053   15.992   6.6434   29.771   7.7700   31.936   7.9863 -2.165758 11.14248 
1 1 1   13   -5   24 o   38.184   4.9637   20.687   4.8327   21.576   7.0356   19.892   6.6497   37.242   7.4934   35.828   7.3535 1.414112 10.49881 
1 1 1   13   -5   25 f   42.133   4.8965   25.203   5.2872   19.386   7.1137   32.382   7.9027   34.629   8.0234   46.285   6.7355 -11.65616 10.47573 
1 1 1   13   -4    0 o  158.470   3.4461  329.101   14.262  332.301   20.333  326.003   20.008  158.947   4.8985  157.441   4.8663 1.505936 6.904784 
1 1 1   13   -4    1 o  182.618   3.5688  437.158   17.020  431.662   23.895  442.817   24.248  181.115   5.0520  183.437   5.0617 -2.322510 7.151471 
1 1 1   13   -4    2 o   31.825   5.4535   13.713   4.3693   14.037   6.1939   13.391   6.1646   31.882   7.5548   31.137   7.6387 0.7450676 10.74355 
1 1 1   13   -4    3 f  175.560   3.5693  404.050   16.365  415.452   23.627  393.536   22.688  177.657   5.0925  172.926   5.0239 4.730911 7.153536 
1 1 1   13   -4    4 o   66.906   3.6489   58.869   6.3516   56.246   8.8078   61.709   9.1680   65.150   5.2207   68.266   5.1811 -3.116814 7.355239 
1 1 1   13   -4    5 o   45.167   4.2973   27.034   5.0078   26.941   7.0366   27.129   7.1286   44.742   6.1878   44.887   6.2508 -0.1453018 8.795515 
1 1 1   13   -4    6 o   35.206   4.9055   16.618   4.3877   17.411   5.9883   15.700   6.4473   35.703   6.6678   33.723   7.5131 1.979069 10.04520 
1 1 1   13   -4    7 o  105.691   3.3931  146.423   9.3655  160.824   13.858  134.315   12.707  110.555   4.7998  101.031   4.8159 9.524208 6.799345 
1 1 1   13   -4    8 o  106.497   3.3667  148.671   9.3636  142.759   13.061  154.923   13.431  104.150   4.8019  108.507   4.7399 -4.357643 6.747181 
1 1 1   13   -4    9 o  240.434   4.0738  759.284   25.580  808.488   38.201  719.290   34.441  247.303   5.9149  233.387   5.6507 13.91582 8.180239 
1 1 1   13   -4   10 o   15.676   6.2466   1.6878   3.8439   2.5184   5.2919   0.7599   5.5927   18.523   7.3457   17.429   7.3038 1.094049 10.35875 
1 1 1   13   -4   11 o   18.218   6.5992   3.6742   4.0417   2.2189   5.4250   5.4897   6.0591   18.407   7.3913   22.194   8.0738 -3.786686 10.94610 
1 1 1   13   -4   12 o  135.622   3.4302  241.436   12.149  235.300   17.075  247.728   17.290  133.525   4.8968  137.026   4.8316 -3.500320 6.879118 
1 1 1   13   -4   13 o  191.686   3.7510  483.026   18.777  506.894   27.706  462.750   25.536  195.650   5.4226  187.028   5.2283 8.621613 7.532556 
1 1 1   13   -4   14 o   67.947   3.7360   60.925   6.6039   61.450   9.3763   60.407   9.3027   67.874   5.3327   67.291   5.3375 0.5827484 7.544943 
1 1 1   13   -4   15 o  128.194   3.5224  216.283   11.792  212.511   16.579  220.145   16.776  126.561   5.0161  128.826   4.9865 -2.264977 7.072875 
1 1 1   13   -4   16 o  106.018   3.5628  148.229   9.8642  139.861   13.625  157.444   14.299  102.457   5.0923  108.731   5.0357 -6.273956 7.161735 
1 1 1   13   -4   17 o  107.088   5.0296  153.385   14.066  153.385   14.066   0.0000   0.0000  107.088   5.0296  ?   ?  0.000000 5.029637 
1 1 1   13   -4   18 o  113.124   3.5312  169.440   10.432  168.669   14.787  170.204   14.720  112.058   5.0529  112.596   5.0060 -0.5375595 7.112807 
1 1 1   13   -4   19 o   42.576   4.7579   24.646   5.1998   22.539   7.1239   27.049   7.6072   39.749   7.1243   43.741   6.8873 -3.991417 9.909119 
1 1 1   13   -4   20 o   46.991   4.3933   29.952   5.3289   26.804   7.3714   33.399   7.7125   43.372   6.7257   48.791   6.1923 -5.418560 9.142179 
1 1 1   13   -4   22 o   34.921   5.4259   17.251   4.7876   23.892   7.1926   11.968   6.4152   40.217   7.1083   27.853   8.2409 12.36412 10.88304 
1 1 1   13   -4   23 o   68.496   3.8966   63.760   6.9414   61.798   9.5640   65.944   10.090   66.085   5.5942   68.158   5.7218 -2.072685 8.002159 
1 1 1   13   -4   24 o   12.494   5.6449  -1.3412   3.9261  -6.5029   5.5971   3.6583   5.5085   12.417   5.9604   18.498   7.4408 -6.080507 9.533744 
1 1 1   13   -4   25 o   21.816   7.0094   7.2765   4.5301   1.6985   6.2443   13.474   6.5820   17.522   7.5422   28.579   8.3167 -11.05664 11.22734 
1 1 1   13   -3    1 o   58.633   3.7424   45.253   5.7005   46.035   8.1300   44.497   7.9952   58.897   5.3439   57.896   5.3484 1.000744 7.560614 
1 1 1   13   -3    2 o  101.802   3.2673  135.747   8.6863  130.583   12.117  141.207   12.459   99.687   4.6543  103.670   4.6018 -3.983368 6.545187 
1 1 1   13   -3    3 o  133.229   3.3300  232.540   11.586  223.647   16.095  242.105   16.692  130.438   4.7248  135.717   4.7094 -5.278687 6.671028 
1 1 1   13   -3    4 o   48.732   4.1147   31.387   5.1876   28.570   7.1946   34.437   7.4868   46.124   6.1243   50.786   5.7460 -4.661999 8.397849 
1 1 1   13   -3    5 o   69.470   3.5196   63.419   6.3646   57.301   8.8801   69.881   9.1267   65.768   5.2129   72.737   4.8322 -6.969063 7.108057 
1 1 1   13   -3    6 o  111.617   3.3078  163.241   9.6420  158.938   13.505  167.715   13.771  109.941   4.7036  112.942   4.6688 -3.000679 6.627378 
1 1 1   13   -3    7 o   30.131   5.6096   12.351   4.2516   16.620   6.0629   8.2211   5.9637   34.819   6.9115   25.090   8.0404 9.728914 10.60269 
1 1 1   13   -3    8 o  158.232   3.4961  328.257   14.447  324.009   20.347  332.576   20.515  156.882   4.9663  158.949   4.9423 -2.066788 7.006488 
1 1 1   13   -3    9 o   73.708   3.5641   71.250   6.8605   71.099   9.5868   71.409   9.8220   73.302   5.0386   73.440   5.1538 -0.1384048 7.207593 
1 1 1   13   -3   10 o   33.639   5.2344   15.264   4.4489   12.402   6.0248   18.697   6.5974   29.939   7.6710   36.913   7.1017 -6.973360 10.45361 
1 1 1   13   -3   11 o   96.208   3.4233  121.414   8.6011  120.563   12.157  122.268   12.171   95.523   4.8896   96.204   4.8601 -0.6816864 6.894125 
1 1 1   13   -3   12 o   80.124   3.4978   84.271   7.3191   87.601   10.446   81.060   10.258   81.335   4.9414   78.204   5.0497 3.131111 7.065160 
1 1 1   13   -3   13 o   77.798   3.6035   79.511   7.3212   76.791   10.223   82.373   10.490   76.043   5.1787   78.783   5.1263 -2.740074 7.286804 
1 1 1   13   -3   14 o   16.506   6.4426   2.2694   4.0143   3.0047   5.4778   1.4165   5.8997   19.118   7.5077   18.287   7.5687 0.8304348 10.66067 
1 1 1   13   -3   15 o   56.637   3.9278   42.481   5.7737   41.157   8.0267   43.901   8.3111   55.333   5.6333   57.163   5.6409 -1.830200 7.972044 
1 1 1   13   -3   16 o   54.426   4.2035   39.422   5.9283   41.879   8.4850   37.079   8.2864   55.603   5.9350   52.197   6.2002 3.405838 8.582942 
1 1 1   13   -3   17 o   73.671   3.6795   71.772   7.0791   71.969   10.011   71.576   10.011   73.113   5.2788   72.905   5.2944 0.2080383 7.476385 
1 1 1   13   -3   18 o   70.325   5.4080   67.013   9.8560   0.0000   0.0000   67.013   9.8560  ?   ?    70.325   5.4080 0.000000 5.408041 
1 1 1   13   -3   19 o   10.133   4.8371  -4.5564   3.5775  -4.1333   4.8467  -5.0629   5.3026   12.718   5.9341   13.005   6.1123 -0.2863579 8.519041 
1 1 1   13   -3   22 o   55.983   4.0343   42.543   5.8586   44.113   8.2568   40.952   8.3141   55.959   5.7309   53.691   6.0340 2.267845 8.321823 
1 1 1   13   -3   23 o   46.916   4.5461   30.443   5.5001   26.523   7.6074   34.736   7.9614   42.091   7.1782   48.885   6.3890 -6.793629 9.609686 
1 1 1   13   -3   24 o   13.746   5.8428   0.7177   3.6629   5.0394   5.5631  -2.5899   4.8668   19.810   7.6255   13.201   6.0851 6.609660 9.755850 
1 1 1   13   -3   25 o   22.679   6.8865   7.9190   4.4372   7.1661   6.2629   8.6777   6.2874   22.016   8.1747   23.508   8.2627 -1.492260 11.62318 
1 1 1   13   -2    2 o  108.964   3.2252  155.491   9.1778  161.071   13.292  150.406   12.688  110.735   4.5963  107.014   4.5399 3.721031 6.460414 
1 1 1   13   -2    3 o  149.502   3.3437  292.791   13.055  280.689   18.117  305.861   18.828  146.142   4.7470  152.558   4.7258 -6.416412 6.698351 
1 1 1   13   -2    4 o  136.098   3.3418  242.662   11.878  263.223   17.583  225.406   16.108  141.507   4.7581  130.957   4.7101 10.55038 6.695104 
1 1 1   13   -2    5 o  159.658   3.4584  334.047   14.420  337.326   20.610  330.902   20.183  160.143   4.9281  158.624   4.8721 1.519257 6.929860 
1 1 1   13   -2    6 o  155.094   3.4328  315.233   13.904  328.749   20.156  302.964   19.205  158.090   4.8821  151.772   4.8454 6.318100 6.878436 
1 1 1   13   -2    7 o   48.928   4.0584   31.636   5.1389   33.175   7.2395   30.072   7.2957   49.841   5.6625   47.348   6.0377 2.492912 8.277529 
1 1 1   13   -2    8 o   17.009   6.3246   2.9461   3.7515   9.3991   5.7719  -1.7737   4.9363   26.368   7.8202   14.561   6.4723 11.80770 10.15119 
1 1 1   13   -2    9 o   60.710   3.6919   48.525   5.8256   46.044   8.3337   50.896   8.1469   58.835   5.4872   61.961   5.0794 -3.125263 7.477267 
1 1 1   13   -2   10 o  157.825   3.4596  326.624   14.259  332.981   20.485  320.648   19.861  159.007   4.9330  156.051   4.8736 2.956421 6.934470 
1 1 1   13   -2   11 o  146.053   3.4557  279.811   13.181  280.115   18.872  279.521   18.417  145.782   4.9570  145.658   4.8416 0.1234436 6.929187 
1 1 1   13   -2   12 o   79.977   3.4953   83.953   7.3004   76.491   10.144   91.969   10.514   75.944   5.1453   83.373   4.8500 -7.429123 7.070780 
1 1 1   13   -2   13 o   28.062   5.8038   10.814   4.1129   12.560   5.6845   8.8967   5.9582   30.061   7.3111   25.748   8.0093 4.313232 10.84443 
1 1 1   13   -2   14 o   35.975   5.2534   17.489   4.7901   10.414   6.7157   24.816   6.8345   27.642   8.4875   42.717   6.3169 -15.07495 10.58027 
1 1 1   13   -2   15 o   66.999   3.7463   59.297   6.5286   48.634   8.9223   71.584   9.5781   60.166   5.7484   73.311   5.0333 -13.14428 7.640587 
1 1 1   13   -2   16 o   14.658   6.0943   0.7869   3.8504   0.6710   5.2588   0.9208   5.6532   16.715   7.0474   17.459   7.3310 -0.7437382 10.16901 
1 1 1   13   -2   17 o   15.495   6.0694   2.0375   3.5722  -0.9109   4.6357   6.3475   5.6049   14.479   6.3609   22.373   7.8049 -7.894143 10.06862 
1 1 1   13   -2   18 o   94.400   5.0274  119.899   12.349  119.899   12.349   0.0000   0.0000   94.400   5.0274  ?   ?  0.000000 5.027409 
1 1 1   13   -2   19 o   62.147   3.8997   51.611   6.2970   52.776   8.9009   50.443   8.9098   62.137   5.5434   60.666   5.6903 1.471420 7.944068 
1 1 1   13   -2   21 f   40.724   4.6447   22.772   4.8513   23.452   6.8382   22.083   6.8837   40.310   6.7332   38.931   7.0294 1.379684 9.733920 
1 1 1   13   -2   22 o   61.767   3.8380   51.565   6.1603   49.815   8.5700   53.437   8.8612   59.610   5.5697   61.766   5.5529 -2.155598 7.864845 
1 1 1   13   -2   23 o   61.462   4.0491   51.530   6.4627   47.436   8.9262   56.041   9.3691   57.494   6.0350   62.753   5.7820 -5.259060 8.357796 
1 1 1   13   -2   24 o   54.080   4.2563   40.411   5.9627   37.394   8.3986   43.477   8.4668   50.192   6.5647   54.651   6.0329 -4.459057 8.915785 
1 1 1   13   -2   25 o   29.205   6.2650   12.857   4.6350   17.375   7.0930   9.4904   6.1233   32.537   8.3161   24.356   8.1672 8.180141 11.65596 
1 1 1   13   -1    2 o   86.927   3.2788   98.960   7.4433   91.336   10.353  107.118   10.709   83.239   4.7826   90.202   4.5609 -6.962959 6.608752 
1 1 1   13   -1    3 o  109.397   3.2429  156.734   9.2648  160.974   13.307  152.746   12.907  110.701   4.6030  107.838   4.5831 2.863441 6.495514 
1 1 1   13   -1    4 o  152.347   3.3906  304.077   13.490  293.751   18.840  314.938   19.323  149.483   4.8262  154.790   4.7801 -5.306580 6.792783 
1 1 1   13   -1    5 o   91.836   3.2803  110.479   7.8671  106.260   10.944  114.989   11.317   89.798   4.6831   93.544   4.6324 -3.746506 6.587173 
1 1 1   13   -1    6 o  143.229   3.3643  268.795   12.584  266.548   17.717  271.082   17.877  142.383   4.7648  143.589   4.7674 -1.205338 6.740281 
1 1 1   13   -1    7 f  209.002   3.7665  572.912   20.558  591.357   29.750  556.054   28.441  211.854   5.3773  205.459   5.3006 6.394791 7.550574 
1 1 1   13   -1    8 o   90.442   3.3689  107.198   7.9572  105.485   11.117  108.997   11.395   89.427   4.7774   90.900   4.8171 -1.473061 6.784413 
1 1 1   13   -1    9 o  138.764   3.3999  252.401   12.321  250.224   17.443  254.570   17.406  137.891   4.8438  139.095   4.7916 -1.203903 6.813376 
1 1 1   13   -1   10 o  111.336   3.3603  162.499   9.7704  160.678   13.904  164.274   13.732  110.481   4.8191  111.731   4.7062 -1.250237 6.735857 
1 1 1   13   -1   11 o   75.064   3.4837   73.915   6.8292   70.416   9.5247   77.617   9.7970   72.916   5.0327   76.592   4.9241 -3.675873 7.040973 
1 1 1   13   -1   12 f   19.512   6.7496   4.6017   4.1874   2.4427   5.8325   6.8984   6.0156   19.109   7.6671   23.596   8.0940 -4.487436 11.14884 
1 1 1   13   -1   13 o  147.843   3.4895  287.005   13.473  289.501   19.181  284.574   18.928  148.065   4.9606  146.807   4.9370 1.257523 6.998674 
1 1 1   13   -1   14 o  156.643   3.5628  322.541   14.575  325.603   20.800  319.587   20.428  156.847   5.0779  155.410   5.0334 1.437515 7.149861 
1 1 1   13   -1   15 o   83.027   3.5375   90.710   7.6703   82.933   10.599   99.263   11.115   78.884   5.1734   86.403   4.9463 -7.518547 7.157498 
1 1 1   13   -1   16 o   75.608   3.5569   75.371   7.0232   82.755   10.195   68.704   9.6886   78.712   4.9856   71.614   5.2163 7.098587 7.215712 
1 1 1   13   -1   17 o   41.456   4.5709   23.144   4.8664   19.991   6.6996   26.665   7.0805   37.711   7.0623   43.960   6.3518 -6.248161 9.498460 
1 1 1   13   -1   18 o   49.193   4.0526   32.380   5.1601   32.135   7.1369   32.649   7.4693   48.424   5.7563   48.720   5.9972 -0.2958641 8.312714 
1 1 1   13   -1   19 o   57.464   9.6787   49.217   14.008   0.0000   0.0000   49.217   14.008  ?   ?    57.464   9.6787 0.000000 9.678664 
1 1 1   13   -1   21 o   39.291   4.7850   21.289   4.8085   25.869   7.0560   17.318   6.5704   42.443   6.5788   34.079   7.5786 8.364117 10.03572 
1 1 1   13   -1   22 o   31.597   5.6762   14.277   4.5117   9.5850   6.1129   19.892   6.6867   25.225   8.1463   36.532   7.2646 -11.30652 10.91499 
1 1 1   13   -1   23 o   22.688   6.5539   7.6781   4.1010   4.2530   5.4473   12.159   6.2305   19.180   7.4999   27.789   8.0929 -8.609747 11.03373 
1 1 1   13   -1   24 o   67.487   4.0402   62.523   7.0880   67.343   10.168   57.966   9.8859   68.388   5.7464   63.084   6.0759 5.304626 8.362857 
1 1 1   13   -1   25 o   34.744   5.6755   17.664   4.9719   26.848   7.3722   10.003   6.7337   41.927   6.9783   24.841   8.5610 17.08549 11.04484 
1 1 1   13    0    2 o   81.127   3.3287   86.199   7.0525   78.664   9.7226   94.567   10.245   77.221   4.8457   84.728   4.6480 -7.506622 6.714555 
1 1 1   13    0    3 o   44.554   4.1621   26.270   4.7867   24.941   6.7142   27.643   6.8260   43.058   6.1453   45.423   5.8933 -2.364414 8.514405 
1 1 1   13    0    4 o   62.333   3.5918   51.090   5.8221   50.483   8.2381   51.695   8.2293   61.732   5.1572   62.485   5.0872 -0.7530365 7.244076 
1 1 1   13    0    5 o   80.674   3.3907   85.269   7.1436   88.853   10.221   81.847   9.9884   82.077   4.7892   78.748   4.8810 3.328743 6.838133 
1 1 1   13    0    6 o  184.968   3.5798  448.479   17.292  480.441   25.845  422.573   23.268  191.042   5.1803  179.225   4.9713 11.81700 7.179719 
1 1 1   13    0    7 o  157.756   3.4196  326.146   14.088  323.563   19.852  328.766   19.996  156.843   4.8467  158.100   4.8430 -1.257004 6.851658 
1 1 1   13    0    8 o   74.396   3.4622   72.548   6.7266   68.322   9.5070   76.784   9.5188   71.860   5.0991   76.254   4.8045 -4.394341 7.006001 
1 1 1   13    0    9 o   81.785   3.3698   87.670   7.1974   93.580   10.489   82.411   9.8940   84.202   4.7899   78.995   4.8190 5.206894 6.794583 
1 1 1   13    0   10 f  155.492   3.4752  317.046   14.112  316.251   20.021  317.831   19.894  154.961   4.9473  155.360   4.9034 -0.3983612 6.965558 
1 1 1   13    0   11 o   68.167   3.6253   61.152   6.4305   62.488   9.1862   59.867   9.0048   68.639   5.1625   67.174   5.1729 1.464836 7.308259 
1 1 1   13    0   12 o  113.894   3.3883  170.213   10.078  178.492   14.604  162.686   13.925  116.343   4.8067  111.074   4.8007 5.269257 6.793404 
1 1 1   13    0   13 o   71.317   3.6577   66.997   6.7893   65.520   9.6217   68.461   9.5814   70.190   5.2879   71.791   5.1447 -1.600571 7.377632 
1 1 1   13    0   14 o  107.465   3.4034  151.735   9.5516  154.315   13.644  149.254   13.376  108.036   4.8361  106.254   4.8203 1.782104 6.828075 
1 1 1   13    0   15 o   60.040   3.8598   47.707   6.0199   52.560   8.7152   43.278   8.3251   62.653   5.3786   56.721   5.6972 5.931763 7.834992 
1 1 1   13    0   16 o   77.744   3.6281   79.750   7.3661   71.936   9.9761   89.116   10.923   73.247   5.2501   81.601   5.1519 -8.354004 7.355666 
1 1 1   13    0   17 o   42.081   4.6501   23.872   5.0249   23.896   6.9627   23.845   7.2590   41.449   6.6576   41.283   6.9820 0.1662636 9.647398 
1 1 1   13    0   18 o   57.295   4.0035   43.843   5.9526   40.078   8.3008   47.829   8.5409   54.027   5.9838   59.248   5.5859 -5.221451 8.185814 
1 1 1   13    0   20 o   49.367   4.2575   32.986   5.4353   29.830   7.1826   37.215   8.3143   46.078   6.1203   51.420   6.3249 -5.342163 8.801267 
1 1 1   13    0   21 o   50.119   4.1782   34.109   5.4189   30.041   7.3663   38.906   7.9998   45.912   6.3105   52.572   5.9304 -6.659916 8.659751 
1 1 1   13    0   22 o   48.502   4.4114   32.258   5.5266   31.424   7.8257   33.087   7.8058   46.533   6.6269   47.923   6.3968 -1.389172 9.210623 
1 1 1   13    0   23 o   46.187   4.5176   29.576   5.3793   30.157   7.4346   28.937   7.7930   45.336   6.4624   43.978   7.0216 1.357536 9.542804 
1 1 1   13    0   24 o   39.351   5.4210   22.284   5.4230   28.524   7.6748   16.062   7.6637   43.337   7.0216   30.897   8.9692 12.43972 11.39075 
1 1 1   13    1    2 o  196.469   3.6127  505.818   18.536  520.257   26.807  492.588   25.659  198.886   5.1611  193.548   5.0764 5.338287 7.239257 
1 1 1   13    1    3 o   89.270   3.2749  104.371   7.6347  106.782   11.001  102.132   10.604   90.032   4.6953   88.056   4.6274 1.976067 6.592285 
1 1 1   13    1    4 o  103.477   3.2553  140.240   8.7969  155.727   13.111  127.558   11.864  108.874   4.6112   98.536   4.6104 10.33752 6.520592 
1 1 1   13    1    5 o   30.738   5.1346   12.761   3.9763   16.831   5.9974   9.5682   5.3115   35.089   6.7903   26.477   7.3966 8.611408 10.04077 
1 1 1   13    1    6 o   75.134   3.4312   73.975   6.7325   74.359   9.7230   73.620   9.3315   75.018   4.9914   74.674   4.8107 0.3443375 6.932320 
1 1 1   13    1    7 f  119.587   3.3038  187.373   10.318  196.889   15.155  179.152   14.087  122.366   4.7426  116.745   4.6204 5.621033 6.621218 
1 1 1   13    1    8 o   71.135   3.4995   66.335   6.5010   80.795   9.8887   55.327   8.6275   78.215   4.8653   64.617   5.1556 13.59888 7.088777 
1 1 1   13    1    9 o   92.341   3.3692  111.765   8.1249  118.832   11.962  105.713   11.070   94.903   4.8426   89.515   4.7526 5.388252 6.785103 
1 1 1   13    1   10 o   58.224   3.7845   44.678   5.7232   43.888   8.1845   45.433   8.0061   57.405   5.5277   58.461   5.3017 -1.055134 7.659225 
1 1 1   13    1   11 o  109.091   3.3697  156.091   9.6002  135.100   13.012  181.168   14.222  101.236   4.9217  117.294   4.6429 -16.05743 6.766068 
1 1 1   13    1   12 o   97.708   3.3700  125.275   8.5990  127.736   12.132  122.790   12.189   98.431   4.7198   96.361   4.8595 2.070320 6.774294 
1 1 1   13    1   13 o   42.943   4.5817   24.590   5.0589   16.981   6.7692   34.218   7.6139   34.931   7.6337   50.446   5.8903 -15.51528 9.642038 
1 1 1   13    1   14 o   43.581   4.6605   25.374   5.2220   26.452   7.4413   24.328   7.3301   44.006   6.6855   42.104   6.9059 1.901684 9.611823 
1 1 1   13    1   15 o  115.981   3.4251  177.031   10.374  179.512   14.838  174.658   14.511  116.322   4.8844  114.754   4.8420 1.567780 6.877662 
1 1 1   13    1   16 o   62.795   3.8903   52.339   6.3482   50.442   8.7183   54.480   9.2618   61.141   5.5197   63.514   5.6426 -2.372818 7.893397 
1 1 1   13    1   17 f   94.245   3.5017  117.409   8.6184  119.962   12.283  114.933   12.095   94.550   4.9924   92.525   5.0245 2.024620 7.083064 
1 1 1   13    1   20 o   40.656   4.5931   22.606   4.7912   22.639   6.5964   22.571   6.9706   39.788   6.5782   39.503   7.0137 0.2850800 9.615868 
1 1 1   13    1   21 o   34.107   5.1061   16.272   4.4081   17.657   6.0280   14.681   6.4627   34.680   6.8986   31.058   7.9380 3.621468 10.51677 
1 1 1   13    1   22 o   45.750   4.5337   28.856   5.3454   30.902   7.4125   26.639   7.7156   46.280   6.2965   42.295   7.2460 3.985279 9.599476 
1 1 1   13    1   23 o   34.377   5.4938   17.004   4.7661   15.403   6.0428   19.640   7.7528   31.518   7.4578   34.861   8.5750 -3.342262 11.36437 
1 1 1   13    1   24 o   42.715   5.0430   25.920   5.5170   30.874   8.0126   21.455   7.6077   45.064   7.0387   36.511   8.1814 8.552681 10.79251 
1 1 1   13    2    2 o  209.803   3.6887  576.925   20.210  596.452   29.514  559.684   27.733  212.896   5.3084  206.277   5.1482 6.618866 7.394779 
1 1 1   13    2    3 o  200.175   3.6459  525.195   19.060  512.602   26.594  538.494   27.329  197.389   5.1591  202.308   5.1727 -4.919846 7.305711 
1 1 1   13    2    4 o  133.533   3.2696  233.551   11.402  240.637   16.379  226.890   15.882  135.333   4.6344  131.411   4.6277 3.921265 6.549352 
1 1 1   13    2    5 o   59.319   3.6933   46.309   5.6930   45.951   8.2059   46.640   7.9047   58.826   5.4018   59.313   5.1545 -0.4869385 7.466486 
1 1 1   13    2    6 o  148.372   3.3785  288.454   13.091  292.717   18.713  284.369   18.320  149.200   4.8027  147.064   4.7701 2.135971 6.768990 
1 1 1   13    2    7 o   14.307   5.8633   0.9222   3.4956   0.8923   4.9670   0.9516   4.9205   16.652   6.9226   16.634   6.9004 0.1892471E-01 9.774387 
1 1 1   13    2    8 o  200.738   3.6877  528.498   19.332  525.401   27.385  531.576   27.295  199.696   5.2510  200.882   5.2030 -1.186356 7.392138 
1 1 1   13    2    9 o  101.542   3.3147  135.139   8.7898  121.352   11.973  151.254   12.945   96.030   4.7743  107.237   4.6223 -11.20637 6.645298 
1 1 1   13    2   10 o  112.131   3.3379  164.853   9.7745  164.927   13.807  164.777   13.840  111.926   4.7235  111.873   4.7371 0.5353546E-01 6.689660 
1 1 1   13    2   11 o  115.252   3.3544  174.241   10.096  174.042   14.322  174.438   14.235  114.917   4.7721  115.055   4.7377 -0.1381149 6.724516 
1 1 1   13    2   12 o   70.618   3.6263   65.668   6.6651   67.488   9.5544   63.943   9.3023   71.290   5.1670   69.381   5.1711 1.908348 7.310157 
1 1 1   13    2   13 o   92.914   3.4531  113.408   8.3789  114.357   11.778  112.436   11.923   92.902   4.8715   92.088   4.9761 0.8147888 6.963713 
1 1 1   13    2   14 o  105.364   3.4325  145.967   9.4448  140.536   13.221  151.627   13.497  103.013   4.9144  107.027   4.8291 -4.013695 6.889935 
1 1 1   13    2   15 o  132.276   3.4890  230.485   12.053  246.243   17.604  216.581   16.536  136.121   4.9522  127.656   4.9601 8.465134 7.009041 
1 1 1   13    2   16 o   62.920   3.8754   52.585   6.3370   58.913   9.0241   46.428   8.9010   66.153   5.2671   58.444   5.9131 7.708755 7.918806 
1 1 1   13    2   17 o   58.757   3.9945   46.045   6.0929   42.214   8.3602   50.386   8.8984   55.584   5.8469   60.853   5.6644 -5.268852 8.140731 
1 1 1   13    2   19 o   51.210   4.1412   35.343   5.4909   36.740   7.6573   33.864   7.8781   51.475   5.7972   49.152   6.2810 2.322212 8.547383 
1 1 1   13    2   20 f   55.923   4.0175   42.217   5.8283   48.281   8.5036   36.844   8.0039   58.954   5.5901   51.140   6.1143 7.814011 8.284553 
1 1 1   13    2   21 o   17.231   6.4446   3.4823   3.9064   4.8262   5.4371   2.0485   5.6163   19.974   7.5743   17.663   7.3535 2.311115 10.55672 
1 1 1   13    2   22 o   18.144   6.5386   4.2918   3.9605   9.5379   5.7630  -0.4033   5.4519   24.973   7.8935   15.531   6.8576 9.441672 10.45635 
1 1 1   13    2   23 o   16.143   6.3956   2.6514   4.0078  -1.7650   5.6562   7.1046   5.6797   14.802   6.7228   21.977   7.8397 -7.175154 10.32750 
1 1 1   13    2   24 o   16.644   6.6296   2.8974   4.3279   7.6448   6.4199  -1.0572   5.8594   22.553   8.2945   15.381   6.9276 7.171460 10.80701 
1 1 1   13    3    2 o  138.623   3.2721  251.681   11.845  257.367   17.103  246.438   16.422  139.959   4.6792  136.971   4.5909 2.988098 6.555251 
1 1 1   13    3    3 o  140.181   3.2874  257.390   12.035  268.268   17.474  247.575   16.599  142.884   4.6830  137.273   4.6302 5.611740 6.585535 
1 1 1   13    3    4 o  126.085   3.2533  208.230   10.712  213.051   15.366  203.672   14.941  127.336   4.6209  124.506   4.5952 2.830009 6.516789 
1 1 1   13    3    5 o   92.293   3.2416  111.578   7.8132  119.337   11.369  104.634   10.756   95.300   4.5680   89.109   4.6380 6.190544 6.509769 
1 1 1   13    3    6 o   97.632   3.2978  124.886   8.4083  116.747   11.582  133.956   12.226   94.233   4.7063  100.949   4.6377 -6.716286 6.607412 
1 1 1   13    3    7 o   57.615   3.6378   43.700   5.4455   42.482   7.7345   44.897   7.6680   56.543   5.2998   58.178   5.0984 -1.634808 7.353973 
1 1 1   13    3    8 o   72.106   3.4183   68.155   6.4369   68.749   8.9895   67.531   9.2213   72.128   4.7998   71.452   4.9727 0.6758423 6.911318 
1 1 1   13    3    9 o  161.090   3.4652  340.289   14.578  323.898   20.146  358.304   21.121  156.825   4.9190  164.949   4.9031 -8.123749 6.945287 
1 1 1   13    3   10 o   61.154   3.7373   49.278   5.9400   45.963   8.2523   52.842   8.5569   58.751   5.4403   63.069   5.2428 -4.317780 7.555439 
1 1 1   13    3   11 o   41.980   4.4592   23.462   4.8139   28.714   7.1347   19.073   6.5221   46.155   6.0662   37.265   6.9577 8.889317 9.230804 
1 1 1   13    3   12 o   80.543   3.5091   85.197   7.3811   96.464   10.766   75.205   10.139   85.347   4.8503   75.244   5.1915 10.10345 7.104735 
1 1 1   13    3   13 o   31.438   5.5717   13.493   4.4070   12.995   6.3206   13.965   6.1480   30.475   7.8825   31.610   7.5511 -1.134567 10.91571 
1 1 1   13    3   14 o  143.080   3.4941  269.411   13.056  279.419   18.966  260.397   18.000  145.121   5.0045  140.132   4.9186 4.989166 7.016893 
1 1 1   13    3   15 o   75.790   3.5288   75.755   6.9845   70.310   9.5790   81.937   10.206   72.460   5.0944   78.275   5.0191 -5.815239 7.151582 
1 1 1   13    3   16 o   91.081   3.5260  109.620   8.3868  112.822   11.986  106.550   11.739   91.717   5.0234   89.104   5.0658 2.613365 7.134147 
1 1 1   13    3   18 o   54.677   3.9874   40.063   5.6544   35.394   7.5467   46.038   8.5377   50.648   5.8108   57.880   5.7232 -7.232262 8.156016 
1 1 1   13    3   19 o   72.671   3.7362   70.697   7.0667   70.911   9.8955   70.474   10.095   71.893   5.3081   71.584   5.4408 0.3098297 7.601167 
1 1 1   13    3   20 f   88.575   5.3659  108.403   12.354   0.0000   0.0000  108.403   12.354  ?   ?    88.575   5.3659 0.000000 5.365932 
1 1 1   13    3   21 o   54.078   4.2320   39.888   5.9290   47.107   8.6684   33.542   8.1274   57.735   5.8290   48.099   6.6479 9.636059 8.841495 
1 1 1   13    3   22 o   17.668   6.4719   3.9949   3.9028   6.9174   5.5855   1.2067   5.4557   21.904   7.7786   16.600   7.0951 5.303764 10.52833 
1 1 1   13    3   23 o   36.321   5.6294   19.156   5.1669   26.411   7.7019   13.218   6.9673   41.371   7.4003   28.280   8.6387 13.09074 11.37505 
1 1 1   13    4    1 o  112.597   3.1656  166.019   9.3085  161.477   13.072  170.691   13.258  110.882   4.5143  114.011   4.4529 -3.128387 6.340932 
1 1 1   13    4    2 o   67.369   3.3542   59.456   5.9013   57.428   8.2165   61.618   8.4813   65.926   4.8055   68.305   4.7848 -2.378510 6.781381 
1 1 1   13    4    3 o  208.807   3.6790  571.593   20.062  565.706   28.281  577.557   28.464  207.311   5.2237  209.477   5.2031 -2.166809 7.372881 
1 1 1   13    4    4 o  144.211   3.3360  272.468   12.564  278.134   18.102  267.201   17.451  145.450   4.7657  142.579   4.6867 2.871521 6.684074 
1 1 1   13    4    5 o   79.723   3.3610   83.281   6.9976  108.665   10.850   65.203   9.1564   90.816   4.5898   70.215   5.0267 20.60030 6.806873 
1 1 1   13    4    6 o   97.770   3.2678  125.242   8.3436  118.335   11.601  132.644   12.009   94.867   4.6826  100.454   4.5776 -5.587479 6.548334 
1 1 1   13    4    7 o   86.611   3.3262   98.309   7.5235   91.194   10.328  106.352   10.981   83.124   4.7780   89.802   4.6987 -6.678329 6.701262 
1 1 1   13    4    8 o   97.359   3.3264  124.245   8.4575  122.058   11.877  126.494   12.046   96.312   4.7222   98.050   4.7043 -1.737274 6.665543 
1 1 1   13    4    9 o   96.199   3.3264  121.340   8.3568  112.158   11.407  131.977   12.278   92.169   4.7553  100.121   4.6956 -7.952156 6.682918 
1 1 1   13    4   10 o  140.068   3.4322  257.429   12.555  252.447   17.515  262.693   18.004  138.372   4.8470  141.141   4.8846 -2.769394 6.881361 
1 1 1   13    4   11 o   99.322   3.4058  129.480   8.8341  128.996   12.409  129.977   12.579   98.883   4.8053   99.248   4.8533 -0.3650131 6.829770 
1 1 1   13    4   12 o  109.176   3.4011  156.559   9.6970  156.675   13.863  156.447   13.569  108.879   4.8756  108.827   4.7742 0.5220795E-01 6.823842 
1 1 1   13    4   13 o   66.953   3.6693   59.172   6.3914   52.521   8.6184   67.299   9.5273   62.687   5.3145   71.054   5.1698 -8.366241 7.414251 
1 1 1   13    4   14 o  113.081   3.4355  168.394   10.145  172.649   14.516  164.330   14.185  114.014   4.8753  111.230   4.8834 2.784119 6.900423 
1 1 1   13    4   15 o   47.219   4.3493   29.843   5.3030   36.280   7.5814   23.677   7.4204   51.675   5.7136   41.130   7.1691 10.54507 9.167345 
1 1 1   13    4   17 o   22.166   6.3651   6.9105   3.8785   6.9299   5.3642   6.8892   5.6145   22.695   7.6441   22.777   7.8191 -0.8113861E-01 10.93485 
1 1 1   13    4   18 o   66.671   3.7342   59.411   6.4757   63.589   9.1774   55.269   9.1388   68.267   5.1865   63.408   5.5755 4.858883 7.614874 
1 1 1   13    4   19 o   49.727   4.2291   33.519   5.4400   32.883   7.3956   34.269   8.0301   48.390   5.9794   49.166   6.4062 -0.7755928 8.763166 
1 1 1   13    4   20 o   81.030   5.3635   91.125   11.286   91.125   11.286   0.0000   0.0000   81.030   5.3635  ?   ?  0.000000 5.363509 
1 1 1   13    4   21 o   11.221   5.2744  -3.5913   3.9502   0.5763   5.5081  -8.0045   5.6681   16.301   7.0499   12.076   5.8462 4.225431 9.158615 
1 1 1   13    4   22 o   56.853   4.2549   44.533   6.2716   53.877   9.6827   37.779   8.2316   60.878   6.1758   50.765   6.3478 10.11340 8.856377 
1 1 1   13    4   23 o   36.276   5.6152   19.140   5.1477   27.934   7.8671   12.557   6.8071   42.541   7.3470   27.561   8.5589 14.97978 11.27972 
1 1 1   13    5    0 o  102.922   3.1509  138.718   8.4691  136.954   11.955  140.495   12.000  102.116   4.4828  103.433   4.4423 -1.316872 6.311096 
1 1 1   13    5    1 o   23.315   5.8935   7.4468   3.5902   5.2769   4.9159   9.9271   5.2558   21.032   7.3110   26.918   7.2946 -5.886501 10.32774 
1 1 1   13    5    2 o  128.089   3.2007  214.891   10.707  224.009   15.520  206.611   14.789  130.575   4.5512  125.407   4.5158 5.167236 6.411381 
1 1 1   13    5    3 o  121.166   3.2094  192.303   10.156  183.662   14.079  201.675   14.662  118.225   4.5602  123.892   4.5318 -5.667053 6.429000 
1 1 1   13    5    4 o   72.652   3.3650   69.164   6.3844   67.502   8.9220   70.907   9.1399   71.486   4.8071   73.275   4.8028 -1.789482 6.795231 
1 1 1   13    5    5 o   56.376   3.6645   41.853   5.3659   37.077   7.4411   47.027   7.7453   52.759   5.4806   59.566   5.0259 -6.807354 7.436226 
1 1 1   13    5    6 o   86.777   4.6362   99.298   10.468   0.0000   0.0000   99.298   10.468  ?   ?    86.777   4.6362 0.000000 4.636167 
1 1 1   13    5    7 o   98.464   3.3032  127.070   8.4938  112.107   11.550  144.696   12.535   92.169   4.8150  104.891   4.5761 -12.72200 6.642645 
1 1 1   13    5    8 f   66.109   3.5231   57.490   6.0606   64.334   8.9239   51.630   8.2569   69.709   4.9339   62.377   5.1137 7.332157 7.105825 
1 1 1   13    5    9 o   69.361   3.5849   63.313   6.4714   62.409   8.9629   64.296   9.3535   68.603   5.0380   69.607   5.1826 -1.004356 7.227808 
1 1 1   13    5   10 o   51.557   3.8874   35.134   5.1957   38.263   7.3863   32.070   7.3098   53.539   5.3546   48.861   5.8447 4.678085 7.926647 
1 1 1   13    5   11 o   31.052   5.7932   13.193   4.5250   14.345   6.4818   12.098   6.3199   32.047   7.8151   29.485   8.0028 2.562120 11.18572 
1 1 1   13    5   12 o   46.015   4.2828   28.165   5.0874   27.563   7.0625   28.814   7.3346   45.078   6.1606   46.081   6.2567 -1.002834 8.780584 
1 1 1   13    5   13 o  114.998   3.4209  174.038   10.274  174.906   14.689  173.206   14.374  114.815   4.8989  114.286   4.8161 0.5291290 6.869818 
1 1 1   13    5   14 o   16.368   6.1848   2.6962   3.6170   0.0279   4.9875   5.6564   5.2532   15.779   6.7651   21.429   7.5508 -5.649818 10.13805 
1 1 1   13    5   16 o   32.553   5.4099   14.641   4.4377   13.595   6.0795   15.833   6.4927   30.688   7.6206   33.129   7.6578 -2.440714 10.80354 
1 1 1   13    5   17 o  105.043   3.5022  146.469   9.6073  147.524   13.436  145.366   13.743  104.593   4.9189  103.720   5.0737 0.8728561 7.066667 
1 1 1   13    5   18 o   61.820   3.9798   51.391   6.3910   53.394   8.9691   49.326   9.1090   62.165   5.5843   59.522   5.9394 2.643276 8.152331 
1 1 1   13    5   19 o   21.722   6.4567   6.7996   3.9313   5.8836   5.4090   7.8254   5.7238   21.140   7.6379   23.390   7.8961 -2.249311 10.98570 
1 1 1   13    5   20 o   96.805   5.2740  130.111   13.283   0.0000   0.0000  130.111   13.283  ?   ?    96.805   5.2740 0.000000 5.273986 
1 1 1   13    5   21 o   22.972   6.8944   7.9359   4.4665   14.349   7.0507   3.6373   5.7725   29.846   8.5854   18.871   7.6079 10.97438 11.47124 
1 1 1   13    5   22 o   22.541   6.9318   7.7622   4.4774   9.6735   6.9174   6.3841   5.8738   24.660   8.6669   21.223   7.9094 3.437563 11.73347 
1 1 1   13    5   23 o   26.016   6.7637   10.474   4.6381   11.275   6.5196   9.6528   6.5998   26.175   8.4088   24.473   8.4731 1.702095 11.93739 
1 1 1   13    6    0 o  119.287   3.1637  186.362   9.8556  169.510   13.341  206.608   14.623  113.591   4.4973  125.412   4.4647 -11.82086 6.337145 
1 1 1   13    6    1 o   72.991   3.3128   69.799   6.3149   68.278   8.9801   71.288   8.8819   71.901   4.8102   73.503   4.6511 -1.601524 6.691095 
1 1 1   13    6    2 o   85.102   3.1962   94.867   7.1034   92.525   10.005   97.247   10.087   83.782   4.5901   85.913   4.5117 -2.130905 6.436182 
1 1 1   13    6    3 o  124.894   3.2087  204.338   10.466  198.906   14.684  209.946   14.920  123.019   4.5706  126.396   4.5201 -3.376877 6.428188 
1 1 1   13    6    4 o   8.6097   4.1775  -5.0063   2.9359  -6.1118   4.0353  -3.7630   4.2795   10.422   5.0174   12.115   5.6269 -1.693521 7.539000 
1 1 1   13    6    5 o  117.032   3.2250  179.462   9.8566  182.747   14.050  176.279   13.831  117.895   4.5634  115.788   4.5740 2.106705 6.461159 
1 1 1   13    6    6 o   36.892   4.7410   18.197   4.4619   20.586   6.2561   15.724   6.3656   38.948   6.3710   33.744   7.4249 5.204010 9.783627 
1 1 1   13    6    7 o   69.561   3.4757   63.467   6.3140   61.164   8.7301   65.993   9.1428   67.956   4.9534   70.594   4.9914 -2.637726 7.032088 
1 1 1   13    6    8 o  112.661   3.2884  166.457   9.6751  167.313   13.676  165.600   13.690  112.706   4.6463  112.121   4.6753 0.5845718 6.591411 
1 1 1   13    6    9 o   49.193   4.0055   32.026   5.1011   32.810   6.9958   31.137   7.4541   49.507   5.5041   48.084   6.0714 1.423233 8.194977 
1 1 1   13    6   10 o   64.872   3.6333   55.472   6.1306   57.817   8.7042   53.163   8.6362   65.941   5.0940   63.172   5.2833 2.769314 7.339093 
1 1 1   13    6   11 o   37.361   4.8121   18.749   4.5861   19.386   6.3081   18.036   6.6792   37.554   6.6767   36.027   7.3482 1.527214 9.928457 
1 1 1   13    6   12 o   40.672   4.6448   22.170   4.8450   20.162   6.8048   24.235   6.9000   38.124   7.0959   42.067   6.4895 -3.943279 9.615884 
1 1 1   13    6   13 o  108.217   3.3988  154.308   9.6052  154.375   13.560  154.241   13.608  107.750   4.8190  107.696   4.8383 0.5451965E-01 6.828711 
1 1 1   13    6   15 o   15.277   6.2074   1.4684   3.8759  -0.9087   5.1353   4.6154   5.9085   15.219   6.6902   20.748   7.8891 -5.528764 10.34390 
1 1 1   13    6   16 o  125.376   3.4876  208.460   11.419  206.154   15.885  210.926   16.427  123.746   4.9153  125.082   5.0290 -1.336182 7.032122 
1 1 1   13    6   17 o   79.983   3.6349   85.245   7.5925   80.437   10.481   90.555   11.014   76.698   5.2644   81.437   5.2060 -4.739281 7.403800 
1 1 1   13    6   18 f   95.869   3.5895  122.821   8.9867  125.849   12.783  119.863   12.636   95.792   5.1286   93.417   5.2002 2.374535 7.303740 
1 1 1   13    6   19 o   43.879   4.6723   26.547   5.2716   31.062   7.5078   22.156   7.4038   46.525   6.3447   38.404   7.6508 8.120144 9.939281 
1 1 1   13    6   21 o   47.282   6.5815   33.135   7.9064   0.0000   0.0000   33.135   7.9064  ?   ?    47.282   6.5815 0.000000 6.581519 
1 1 1   13    6   22 o   37.989   5.7107   21.052   5.4902   24.682   8.0909   17.954   7.4743   39.183   8.1714   32.889   8.6035 6.293983 11.86557 
1 1 1   13    7    0 o  110.876   3.1438  161.020   9.1030  150.311   12.613  172.661   13.151  106.950   4.5160  114.646   4.3923 -7.695457 6.299754 
1 1 1   13    7    1 o   98.039   3.1558  125.902   8.0799  135.551   11.878  117.590   11.023  101.565   4.4781   94.600   4.4621 6.965828 6.321641 
1 1 1   13    7    2 o   66.984   3.4000   58.957   5.9282   60.485   8.3551   57.408   8.4126   67.649   4.7596   65.869   4.9262 1.780685 6.849886 
1 1 1   13    7    3 o  153.012   3.3293  306.831   13.304  299.906   18.638  314.025   18.996  150.997   4.7264  154.516   4.7076 -3.518005 6.670845 
1 1 1   13    7    4 o   48.198   3.8690   30.681   4.8289   29.323   6.6945   32.154   6.9722   46.820   5.5853   49.067   5.5380 -2.246735 7.865411 
1 1 1   13    7    5 o   16.915   6.3187   2.8761   3.7530   1.9236   4.9065   4.2192   5.8262   17.467   7.0238   20.757   7.8479 -3.289547 10.53203 
1 1 1   13    7    6 o  157.454   3.4055  325.150   14.003  312.506   19.366  339.004   20.272  154.025   4.8145  160.415   4.8391 -6.389999 6.826126 
1 1 1   13    7    7 o  140.753   3.3350  259.873   12.259  254.009   17.058  266.136   17.630  138.843   4.7044  142.106   4.7505 -3.263046 6.685668 
1 1 1   13    7    8 o  112.167   3.3525  165.098   9.8203  161.791   13.480  168.839   14.335  110.784   4.6593  113.126   4.8524 -2.341873 6.727184 
1 1 1   13    7    9 o  115.314   3.3470  174.574   10.079  181.913   14.401  167.526   14.112  117.407   4.6968  112.643   4.7973 4.764053 6.713731 
1 1 1   13    7   10 o   49.298   4.0714   32.232   5.1948   27.037   6.8829   39.108   7.9185   44.679   6.0548   53.967   5.7050 -9.287395 8.319153 
1 1 1   13    7   11 o   17.093   6.3350   3.0911   3.7578   4.9068   5.0382   0.8146   5.6414   20.536   7.3775   17.420   7.3194 3.116346 10.39235 
1 1 1   13    7   12 o   87.183   3.4326  100.145   7.8152   89.909   10.624  112.218   11.538   82.060   4.9810   91.766   4.8313 -9.706291 6.939163 
1 1 1   13    7   14 o   74.264   3.6848   73.062   7.1464   81.875   10.303   64.889   9.9213   77.959   5.0883   69.167   5.5391 8.792328 7.521463 
1 1 1   13    7   15 o   74.594   3.6200   73.836   7.0519   63.087   9.4300   87.473   10.622   68.127   5.3431   80.425   5.0833 -12.29795 7.374890 
1 1 1   13    7   16 o   31.283   5.4960   13.683   4.3261   13.669   5.6589   13.703   6.7110   30.655   7.1925   30.370   8.2482 0.2853928 10.94369 
1 1 1   13    7   17 o   10.698   4.9500  -2.4346   3.2658  -1.0273   4.2788  -4.3982   5.0544   13.581   6.0319   12.818   6.0064 0.7625952 8.512378 
1 1 1   13    7   18 o   59.129   3.9400   47.274   6.0492   38.669   7.9994   58.766   9.2448   52.305   5.9628   64.935   5.5034 -12.62971 8.114278 
1 1 1   13    7   19 o   73.371   3.8258   72.831   7.3052   85.981   10.916   62.163   9.8315   78.453   5.3598   66.351   5.7301 12.10228 7.846110 
1 1 1   13    7   20 o   43.597   5.3496   27.038   5.9629   19.155   8.6817   34.079   8.2042   33.715   9.4697   47.926   6.7413 -14.21091 11.62416 
1 1 1   13    7   21 o   43.247   8.0058   29.644   8.7088   29.644   8.7088   0.0000   0.0000   43.247   8.0058  ?   ?  0.000000 8.005849 
1 1 1   13    8    0 o  158.076   3.3390  327.479   13.784  324.004   19.430  331.000   19.557  156.944   4.7407  158.635   4.7208 -1.690170 6.690312 
1 1 1   13    8    1 o  112.102   3.1747  164.645   9.2940  170.898   13.425  158.890   12.880  114.016   4.5086  109.942   4.4859 4.074730 6.360110 
1 1 1   13    8    2 o   37.523   4.5362   18.777   4.3548   14.738   5.8438   23.822   6.5304   32.712   7.0486   42.020   6.1316 -9.308464 9.342296 
1 1 1   13    8    3 o  110.469   3.2077  159.926   9.2541  171.271   13.461  149.761   12.743  114.117   4.5169  106.701   4.5730 7.415894 6.427681 
1 1 1   13    8    4 o   60.364   3.5220   47.959   5.5280   50.249   7.7546   45.594   7.8825   61.578   4.8617   58.572   5.2075 3.005253 7.124235 
1 1 1   13    8    5 o   64.833   3.5277   55.316   5.9503   53.906   8.1762   56.904   8.6761   63.757   4.9493   65.483   5.1140 -1.725979 7.116772 
1 1 1   13    8    6 o  162.382   3.4394  346.039   14.585  323.177   19.675  373.926   21.731  156.551   4.8125  168.349   4.9427 -11.79851 6.898643 
1 1 1   13    8    7 o  205.245   3.7614  553.558   20.161  531.227   27.581  579.181   29.544  200.454   5.2687  209.238   5.4068 -8.783646 7.549348 
1 1 1   13    8    8 o  173.200   3.5540  394.168   16.076  400.054   22.771  388.320   22.697  173.952   5.0126  171.357   5.0720 2.595169 7.131007 
1 1 1   13    8    9 f   60.130   3.8576   47.791   6.0257   48.985   8.4398   46.549   8.6059   60.535   5.3952   58.930   5.6617 1.605274 7.820666 
1 1 1   13    8   10 o  128.499   3.4040  217.203   11.423  218.969   16.267  215.485   16.045  128.537   4.8460  127.521   4.8179 1.015511 6.833429 
1 1 1   13    8   11 o   83.707   3.4336   92.323   7.5060  102.773   10.927   82.985   10.329   87.826   4.7820   78.801   5.0455 9.024376 6.951594 
1 1 1   13    8   13 o   26.700   5.6709   9.9634   3.8321   8.7368   5.0515   11.626   5.8813   24.889   7.2983   28.461   7.7181 -3.571947 10.62228 
1 1 1   13    8   14 o   24.826   6.2430   8.7443   4.0435   14.857   5.7028   2.5645   5.7342   32.238   6.9762   18.662   7.5618 13.57635 10.28824 
1 1 1   13    8   15 o   14.826   6.0180   1.4656   3.6387   1.2837   5.0821   1.6570   5.2122   16.691   6.9758   17.171   7.1109 -0.4802647 9.961239 
1 1 1   13    8   16 o   25.842   6.1784   9.6216   4.1131   7.6844   5.3940   12.313   6.3578   23.280   7.6607   28.668   8.1219 -5.388681 11.16477 
1 1 1   13    8   17 o   64.224   3.7427   55.512   6.2501   62.777   8.9441   48.579   8.7375   67.461   5.1148   58.883   5.7556 8.578079 7.699909 
1 1 1   13    8   18 o   53.790   4.1377   39.419   5.7678   39.007   7.9832   39.870   8.3424   52.386   5.9404   52.807   6.1653 -0.4210434 8.561517 
1 1 1   13    8   19 o   24.926   6.8275   9.4136   4.5753   11.884   6.3871   6.8106   6.5570   27.371   8.2514   22.176   8.3386 5.195053 11.73104 
1 1 1   13    8   20 o   31.980   6.1828   15.234   4.9768   14.212   7.1187   16.211   6.9604   29.247   8.6873   31.511   8.3313 -2.263918 12.03655 
1 1 1   13    8   21 o   19.144   7.1005   5.0246   4.7225   9.8235   6.7009   0.2888   6.6566   24.609   8.5368   17.004   7.5393 7.604742 11.38935 
1 1 1   13    9    0 o   22.464   6.1756   6.8859   3.7353   3.5806   4.9721   11.168   5.6593   19.185   7.2509   28.454   7.5072 -9.268341 10.43714 
1 1 1   13    9    1 o  113.102   3.1896  167.654   9.4213  177.702   13.667  158.554   13.005  116.230   4.5025  109.783   4.5361 6.446533 6.391319 
1 1 1   13    9    2 o   72.863   3.3398   69.614   6.3550   64.973   8.7835   74.713   9.2060   70.070   4.8295   75.184   4.7125 -5.114067 6.747706 
1 1 1   13    9    3 o  125.472   3.2573  206.434   10.673  200.473   14.714  213.055   15.505  123.398   4.5660  127.188   4.6681 -3.789871 6.529921 
1 1 1   13    9    4 o   72.288   3.4666   68.578   6.5443   64.472   8.8873   73.441   9.6725   69.747   4.9105   74.442   5.0045 -4.694679 7.011301 
1 1 1   13    9    5 o   49.488   5.9523   32.923   7.5384   0.0000   0.0000   32.923   7.5384  ?   ?    49.488   5.9523 0.000000 5.952309 
1 1 1   13    9    6 o  120.119   3.3130  189.375   10.393  191.167   14.593  187.530   14.804  120.390   4.6417  119.209   4.7553 1.180550 6.645142 
1 1 1   13    9    7 o   98.002   3.3725  126.154   8.6314  122.210   11.814  130.670   12.641   96.192   4.7028   99.425   4.8687 -3.232971 6.769093 
1 1 1   13    9    8 o  106.011   3.3595  147.700   9.3009  141.776   12.757  154.423   13.590  103.539   4.7178  108.029   4.8170 -4.490479 6.742452 
1 1 1   13    9    9 o   21.553   6.1773   6.3718   3.6562   11.008   5.3255   2.2382   5.0285   28.031   7.2282   17.787   7.1253 10.24376 10.14977 
1 1 1   13    9   10 o   29.808   5.4370   12.218   4.0764   11.815   5.4010   12.752   6.2138   28.943   7.1800   29.980   7.8455 -1.037117 10.63509 
1 1 1   13    9   12 o  105.283   3.3945  146.524   9.3332  139.088   12.869  154.775   13.556  101.940   4.8340  107.539   4.8269 -5.598999 6.831291 
1 1 1   13    9   13 o   14.148   5.7674   1.1926   3.3596   1.5065   4.5339   0.8103   5.0031   16.224   6.6666   16.278   6.8690 -0.5342102E-01 9.572237 
1 1 1   13    9   14 o   34.273   5.1003   16.206   4.4259   19.742   6.3659   12.898   6.1575   37.203   6.8028   29.627   7.8374 7.576918 10.37806 
1 1 1   13    9   15 o   46.374   4.3948   29.225   5.2590   27.609   7.2306   31.041   7.6628   44.088   6.4727   46.809   6.4391 -2.720455 9.130034 
1 1 1   13    9   16 o   35.127   5.1054   17.218   4.5463   20.138   6.5214   14.458   6.3413   37.091   6.9890   30.914   7.8424 6.176691 10.50469 
1 1 1   13    9   17 o   16.342   6.2903   2.8647   3.7855   11.017   5.6445  -3.7992   5.1032   26.899   7.6640   13.086   6.0999 13.81388 9.795169 
1 1 1   13    9   18 o   25.575   6.6816   9.8421   4.5117   14.651   6.6344   5.7052   6.1537   30.446   8.1728   21.014   8.0366 9.431206 11.46216 
1 1 1   13    9   19 o   50.974   4.6828   36.350   6.1640   35.201   8.9373   37.393   8.5127   47.941   7.3747   50.074   6.6761 -2.132263 9.947685 
1 1 1   13    9   20 o   57.829   4.5561   46.776   6.8250   41.407   9.3305   52.954   10.009   52.112   7.0359   59.542   6.5450 -7.430069 9.609454 
1 1 1   13   10    0 o  121.515   3.2243  193.608   10.232  193.954   14.313  193.247   14.634  121.383   4.5151  121.137   4.6257 0.2457581 6.464009 
1 1 1   13   10    1 o   89.100   3.2153  104.105   7.4816  105.207   10.445  102.944   10.722   89.280   4.4941   88.275   4.6675 1.004967 6.479397 
1 1 1   13   10    2 o  174.748   3.4616  400.803   15.797  395.251   21.966  406.751   22.736  173.102   4.8590  175.566   4.9588 -2.463470 6.942606 
1 1 1   13   10    3 o  115.464   3.2476  174.902   9.7927  172.835   13.539  177.169   14.181  114.526   4.5269  115.916   4.6845 -1.389816 6.514391 
1 1 1   13   10    4 o   73.027   3.3800   70.009   6.4461   64.429   8.6869   76.845   9.6159   69.709   4.8011   76.145   4.8610 -6.435944 6.832296 
1 1 1   13   10    5 o   80.568   3.3688   85.250   7.0882   78.264   9.5939   93.647   10.518   76.824   4.8061   84.060   4.8113 -7.235893 6.800555 
1 1 1   13   10    6 o  117.675   3.3358  181.927   10.251  179.046   14.377  184.907   14.621  116.381   4.7303  118.269   4.7339 -1.888405 6.692158 
1 1 1   13   10    7 o   39.564   4.5086   20.952   4.5752   15.728   6.2186   27.116   6.7552   33.549   7.3049   44.723   5.9300 -11.17474 9.408847 
1 1 1   13   10    8 o   37.316   4.7568   18.757   4.5301   23.828   6.6071   14.259   6.2231   41.719   6.2573   31.792   7.5988 9.926676 9.843565 
1 1 1   13   10    9 o   72.922   3.5939   70.189   6.8441   74.832   9.6891   65.566   9.6690   74.767   4.9909   69.838   5.3420 4.929390 7.310728 
1 1 1   13   10   11 o   61.986   3.7239   51.110   6.0003   48.382   8.3469   54.028   8.6315   59.695   5.4131   63.162   5.2813 -3.467754 7.562645 
1 1 1   13   10   12 o   42.065   4.3902   23.897   4.7518   22.403   6.5138   25.596   6.9472   39.964   6.4617   42.792   6.4143 -2.827328 9.104770 
1 1 1   13   10   13 o   15.375   6.1046   1.9479   3.6589   5.7567   4.8604  -3.0332   5.5583   20.939   7.2701   14.422   6.5941 6.517077 9.815127 
1 1 1   13   10   14 o   40.221   4.6491   22.154   4.7934   19.660   6.4330   25.266   7.1873   36.849   6.9395   41.967   6.7898 -5.118404 9.708673 
1 1 1   13   10   15 o   73.785   3.7702   73.230   7.2405   74.623   10.073   71.741   10.414   73.464   5.2859   71.784   5.5996 1.680229 7.700430 
1 1 1   13   10   16 o   40.983   4.8800   23.352   5.1204   25.376   7.4004   21.494   7.0920   41.442   7.0930   37.855   7.4391 3.586582 10.27864 
1 1 1   13   10   17 o   13.001   5.7758  -0.7686   3.9258   1.2491   5.3385  -3.1447   5.7932   16.530   7.0407   14.344   6.6215 2.186229 9.665175 
1 1 1   13   10   18 o   17.468   6.7845   3.5346   4.4346  -1.4435   6.4804   7.9186   6.0814   15.969   7.2302   22.872   8.1172 -6.903274 10.87040 
1 1 1   13   10   19 o   15.566   6.5509   1.5480   4.5305   3.7541   6.4458  -0.6060   6.3692   19.157   7.9184   16.188   7.2625 2.969030 10.74455 
1 1 1   13   11    0 o   94.692   3.2315  117.635   7.9913  122.915   11.388  112.513   11.217   96.578   4.5152   92.257   4.6708 4.321022 6.496407 
1 1 1   13   11    1 o   51.501   3.8611   35.065   5.1552   36.700   7.1279   33.271   7.4651   52.423   5.2783   49.757   5.8571 2.665562 7.884504 
1 1 1   13   11    2 o  104.519   3.2208  143.368   8.7914  145.018   12.347  141.671   12.520  104.866   4.5087  103.622   4.6266 1.243927 6.460145 
1 1 1   13   11    3 o  136.252   3.3229  243.805   11.824  251.732   16.876  236.161   16.571  138.062   4.6806  133.702   4.7460 4.359070 6.665725 
1 1 1   13   11    4 o   72.469   3.4884   69.040   6.6019   72.696   9.1934   65.146   9.4865   73.997   4.7830   69.916   5.2336 4.080536 7.089944 
1 1 1   13   11    5 o   96.032   3.3589  121.245   8.4238  123.395   11.775  118.992   12.056   96.573   4.6687   94.652   4.8942 1.920273 6.763861 
1 1 1   13   11    6 o   60.336   3.7573   48.173   5.8910   52.288   8.2022   43.789   8.4663   62.540   5.0655   56.994   5.7675 5.546051 7.676126 
1 1 1   13   11    7 o   94.842   3.3498  118.493   8.2968  112.398   11.497  125.116   11.985   91.826   4.8112   97.036   4.7295 -5.209724 6.746475 
1 1 1   13   11    8 o   28.188   7.0766   11.255   5.2017   12.530   5.9703   7.2377   10.598   29.645   7.6576   26.629   10.447 3.016119 12.95325 
1 1 1   13   11   10 o  102.233   3.4263  138.320   9.1478  146.235   13.127  130.848   12.754  104.442   4.8129   98.597   4.9694 5.845490 6.918018 
1 1 1   13   11   11 o   20.522   6.3634   5.8145   3.7644   1.9476   4.8867   11.459   5.9037   17.065   6.9560   28.071   7.7825 -11.00664 10.43802 
1 1 1   13   11   12 o  103.511   3.4408  142.391   9.3012  151.721   13.126  132.979   13.183  106.021   4.7406   98.871   5.1230 7.149719 6.979852 
1 1 1   13   11   13 o   10.932   5.0638  -2.5908   3.4317  -2.9286   4.4963  -2.1193   5.3112   12.691   5.8497   14.483   6.5524 -1.791225 8.783701 
1 1 1   13   11   14 o   22.352   6.2106   7.2487   3.7554   9.2435   5.2525   5.1625   5.3714   24.945   7.4742   20.325   7.5658 4.619904 10.63512 
1 1 1   13   11   15 f   59.792   3.9794   48.524   6.1783   59.691   9.0950   38.956   8.4190   65.354   5.3766   52.067   6.3213 13.28694 8.298592 
1 1 1   13   11   16 o   18.195   6.6856   4.2465   4.1696   0.5957   5.7136   8.4059   6.0986   16.486   7.1550   23.655   8.1476 -7.169277 10.84333 
1 1 1   13   11   17 o   46.077   4.7545   29.803   5.6389   32.757   8.3886   27.367   7.6165   46.431   7.1473   42.394   7.1328 4.037849 10.09760 
1 1 1   13   11   18 o   11.811   5.5279  -3.2274   4.2600  -0.7367   5.9689  -5.8130   6.0817   15.647   7.0244   13.290   6.3339 2.356947 9.458360 
1 1 1   13   12    0 o   71.564   5.0628   68.113   9.4009   0.0000   0.0000   68.113   9.4009  ?   ?    71.564   5.0628 0.000000 5.062770 
1 1 1   13   12    1 o   91.640   3.3004  110.320   7.8986  113.343   10.902  106.980   11.460   92.647   4.5058   89.788   4.9057 2.859062 6.660974 
1 1 1   13   12    2 o   66.365   3.5897   58.110   6.1983   51.345   8.0928   67.708   9.6401   62.051   5.0376   71.261   5.2164 -9.209564 7.251730 
1 1 1   13   12    3 o   83.826   3.3248   92.396   7.2785   87.363   9.7771   98.653   10.901   81.118   4.6345   86.145   4.8654 -5.027153 6.719453 
1 1 1   13   12    4 o   10.342   4.8137  -2.8266   3.1586  -3.4837   4.1347  -1.9057   4.8948   11.927   5.5367   14.287   6.3912 -2.359784 8.455950 
1 1 1   13   12    5 o   91.189   3.3433  109.534   7.9619  107.960   10.981  111.279   11.561   90.039   4.6861   91.347   4.8638 -1.308502 6.753989 
1 1 1   13   12    6 o  125.140   3.3453  206.528   10.933  211.361   15.377  201.589   15.546  126.004   4.6730  122.970   4.8410 3.033485 6.728505 
1 1 1   13   12    8 o   60.749   3.8771   49.176   6.1189   51.578   8.6651   46.787   8.6418   61.635   5.4391   58.561   5.7239 3.074062 7.896054 
1 1 1   13   12    9 o   50.176   3.9426   33.691   5.1246   39.521   7.1764   27.624   7.3201   53.925   5.1589   44.474   6.4941 9.451271 8.293800 
1 1 1   13   12   10 o   98.588   3.4473  128.996   8.8756  128.365   12.192  129.707   12.946   97.622   4.7822   97.820   5.0853 -0.1973114 6.980674 
1 1 1   13   12   11 o   69.032   3.6305   63.698   6.5219   70.510   9.1998   56.815   9.2472   71.954   4.9255   64.185   5.5721 7.769173 7.436950 
1 1 1   13   12   12 o   53.512   3.9181   38.618   5.4374   43.611   7.7812   33.853   7.6013   56.124   5.3746   49.011   6.0686 7.112923 8.106419 
1 1 1   13   12   13 o   28.426   5.8064   11.622   4.1647   10.712   5.7309   12.639   6.0626   26.625   7.7640   28.817   7.8452 -2.192539 11.03749 
1 1 1   13   12   14 o   68.503   3.8741   63.560   6.9023   68.490   9.8882   58.875   9.6391   69.909   5.4595   64.525   5.7816 5.383575 7.951886 
1 1 1   13   12   15 o   44.924   4.9099   28.264   5.6664   30.193   8.2155   26.514   7.8257   44.758   7.2788   41.766   7.4478 2.991550 10.41394 
1 1 1   13   12   16 o   28.709   6.8715   12.670   5.0833   15.835   7.5525   10.050   6.8731   30.740   8.8982   25.034   8.6480 5.706114 12.40824 
1 1 1   13   12   17 o   15.797   6.6313   1.7184   4.6233   7.3634   6.7337  -3.3159   6.3590   22.250   8.4311   14.731   6.8477 7.518246 10.86162 
1 1 1   13   13    0 o   50.777   5.0645   34.556   6.6261   34.556   6.6261   0.0000   0.0000   50.777   5.0645  ?   ?  0.000000 5.064459 
1 1 1   13   13    1 o   29.318   5.4087   11.796   3.9886   16.527   5.4883   6.5012   5.8065   34.599   6.3066   22.831   7.9451 11.76781 10.14387 
1 1 1   13   13    2 o   21.835   6.0917   6.5898   3.6053   12.603   5.2135   1.0785   4.9911   29.981   6.8133   16.666   6.9348 13.31476 9.721766 
1 1 1   13   13    3 o  134.101   3.3936  237.075   11.885  246.177   16.805  227.968   16.810  136.041   4.7301  130.814   4.9205 5.226685 6.825357 
1 1 1   13   13    4 o   52.377   3.9428   36.531   5.3535   36.942   7.2490   36.039   7.9401   52.239   5.3911   51.364   6.0343 0.8747597 8.091798 
1 1 1   13   13    5 o   84.013   3.4362   93.257   7.5392  104.045   10.771   82.897   10.556   88.177   4.6946   78.470   5.1802 9.706985 6.990939 
1 1 1   13   13    7 o   64.848   3.5803   55.918   6.0398   58.776   8.4675   52.957   8.6177   65.958   4.9519   62.420   5.3379 3.537800 7.281151 
1 1 1   13   13    8 o   64.317   3.7183   55.184   6.2189   60.339   8.6661   49.712   8.9295   66.700   5.0118   60.149   5.7549 6.550613 7.631297 
1 1 1   13   13    9 o   38.636   4.5623   20.349   4.5146   20.127   5.9166   20.658   6.9846   37.772   6.2141   37.757   7.3480 0.1596832E-01 9.623342 
1 1 1   13   13   10 o   22.676   6.0795   7.3881   3.6739   9.5370   5.0026   4.8722   5.4130   25.504   7.1972   20.211   7.5809 5.293301 10.45323 
1 1 1   13   13   11 o   11.393   5.2508  -2.4122   3.6216  -1.1843   4.9221  -3.8616   5.3477   14.432   6.4359   13.504   6.2781 0.9277592 8.990883 
1 1 1   13   13   12 o   35.824   5.1981   18.034   4.7211   22.074   6.7719   14.215   6.5853   38.712   6.9539   30.322   8.1437 8.390221 10.70867 
1 1 1   13   13   13 o   45.050   4.6049   28.077   5.3415   31.005   7.5845   25.195   7.5238   46.176   6.4669   41.006   7.2931 5.170013 9.747284 
1 1 1   13   13   14 o   18.735   6.9983   4.5154   4.6036   9.3710   6.6122  -0.0523   6.4133   24.569   8.4825   16.782   7.4223 7.786901 11.27141 
1 1 1   13   13   15 o   33.736   6.2590   16.999   5.3112   26.661   8.2354   10.118   6.9497   40.966   7.9847   25.017   8.6929 15.94908 11.80351 
1 1 1   13   13   16 o   37.898   5.6848   21.060   5.4527   21.827   7.8150   20.333   7.6116   36.349   8.4011   35.013   8.4263 1.335964 11.89878 
1 1 1   13   14    0 o   39.673   4.3852   21.142   4.4674   18.285   5.8054   25.289   6.9955   36.303   6.3550   42.803   6.4592 -6.499981 9.061308 
1 1 1   13   14    1 o   65.554   5.2396   57.892   8.8949   0.0000   0.0000   57.892   8.8949  ?   ?    65.554   5.2396 0.000000 5.239562 
1 1 1   13   14    2 o   81.844   3.4594   88.508   7.3941  108.028   10.804   71.310   10.141   89.896   4.6176   72.676   5.3815 17.21957 7.091022 
1 1 1   13   14    3 o   55.330   3.7864   40.761   5.4382   42.581   7.4944   38.737   7.9034   56.098   5.1739   53.256   5.7752 2.842197 7.753843 
1 1 1   13   14    6 o   40.584   4.3029   22.267   4.4909   23.441   6.2282   20.996   6.4816   41.027   5.9895   38.499   6.6895 2.527706 8.979050 
1 1 1   13   14    7 o   87.600   3.4268  101.946   7.8396   95.414   10.548  110.005   11.717   83.917   4.8337   90.007   5.0047 -6.090103 6.957858 
1 1 1   13   14    8 o   27.926   5.5125   11.027   3.8775   9.4553   5.0556   13.272   6.0427   25.415   7.2573   29.874   7.6976 -4.458336 10.57930 
1 1 1   13   14    9 o   42.132   4.4518   24.268   4.8240   26.749   6.5646   21.355   7.1128   43.540   5.9273   38.040   7.4264 5.500576 9.501830 
1 1 1   13   14   10 o   18.367   6.4625   4.4297   3.8468   10.886   5.4641  -1.9145   5.4167   26.880   7.4995   14.651   6.6238 12.22974 10.00588 
1 1 1   13   14   11 o   22.617   6.5482   7.5452   4.0897   2.5028   5.4988   13.787   6.1180   17.809   7.3326   29.941   7.7605 -12.13243 10.67667 
1 1 1   13   14   12 o   18.551   6.6643   4.5747   4.1111  -0.3408   5.2433   12.418   6.6235   15.255   6.7310   27.963   8.3965 -12.70808 10.76135 
1 1 1   13   14   13 o   49.558   4.7341   34.385   6.0525   39.435   8.7744   29.802   8.3597   51.478   6.6846   43.954   7.5551 7.524090 10.08783 
1 1 1   13   14   14 o   50.838   4.7297   36.409   6.2073   38.638   9.0250   34.408   8.5510   50.255   7.0722   47.332   7.1398 2.923382 10.04953 
1 1 1   13   14   15 o   50.364   4.7778   35.921   6.2088   34.711   8.8041   37.118   8.7573   47.107   7.4005   49.116   7.0278 -2.008171 10.20573 
1 1 1   13   15    0 o   20.110   6.0826   5.5629   3.4666   5.0841   4.3828   6.3630   5.6657   19.970   6.9054   22.311   7.8435 -2.340342 10.45006 
1 1 1   13   15    1 o   52.204   5.1439   37.002   6.9217   37.002   6.9217   0.0000   0.0000   52.204   5.1439  ?   ?  0.000000 5.143883 
1 1 1   13   15    2 o   43.312   4.1951   25.241   4.6857   20.685   6.0397   32.129   7.4263   38.479   6.2227   48.219   6.0292 -9.739216 8.664488 
1 1 1   13   15    4 o   21.867   6.1057   6.7718   3.6202   9.5949   4.9750   3.5946   5.2779   25.772   7.1439   19.000   7.3954 6.772535 10.28235 
1 1 1   13   15    5 o   81.522   3.4956   88.409   7.4420   98.776   10.562   78.189   10.487   85.385   4.7557   75.576   5.3480 9.809761 7.156647 
1 1 1   13   15    6 o   12.051   5.3328  -0.7925   3.3151  -6.4034   4.1600   8.9710   5.4876   10.332   5.0037   24.803   7.6818 -14.47056 9.167693 
1 1 1   13   15    7 o   46.420   4.1569   29.251   4.9859   32.151   6.8673   26.018   7.2506   47.978   5.5854   42.469   6.7643 5.508335 8.772292 
1 1 1   13   15    8 o   9.7874   4.6890  -4.4545   3.4275  -4.4523   4.3752  -4.4580   5.5146   11.576   5.4748   13.423   6.2847 -1.847136 8.334914 
1 1 1   13   15    9 f   13.458   5.8386  -0.0211   3.8016  -0.8698   5.0494   1.0895   5.7762   14.723   6.5452   17.033   7.2909 -2.309871 9.797809 
1 1 1   13   15   10 o   26.269   6.2907   10.223   4.2584   10.098   5.9354   10.355   6.1133   25.583   7.9999   25.855   8.1244 -0.2720280 11.40196 
1 1 1   13   15   11 o   25.720   6.5919   10.004   4.4481   5.8876   5.7228   16.286   7.0696   20.822   7.7978   31.789   8.3923 -10.96789 11.45583 
1 1 1   13   15   12 o   27.233   7.0307   11.541   5.0345   11.275   7.0617   11.816   7.1795   26.148   8.7707   26.667   8.8412 -0.5191231 12.45359 
1 1 1   13   15   13 o   51.829   4.7116   37.918   6.3077   40.864   8.9757   35.044   8.8661   51.842   6.7931   47.366   7.4105 4.476295 10.05291 
1 1 1   13   15   14 o   37.854   5.8917   21.295   5.6349   28.765   8.6896   15.874   7.4022   41.857   8.2427   30.278   8.8221 11.57967 12.07361 
1 1 1   13   16    0 o   66.059   3.6090   58.169   6.2024   60.479   8.4473   55.466   9.1361   66.807   4.8754   63.621   5.5545 3.186035 7.390629 
1 1 1   13   16    2 o   31.730   9.0551   15.287   7.8730   0.0000   0.0000   15.287   7.8730  ?   ?    31.730   9.0551 0.000000 9.055099 
1 1 1   13   16    3 o   29.555   5.1939   12.223   3.8624   16.452   5.2976   7.4230   5.6434   33.979   6.1984   23.080   7.8402 10.89924 9.994421 
1 1 1   13   16    4 o   47.858   4.0883   31.011   5.0606   28.320   6.8631   34.218   7.4916   44.811   6.0167   49.363   5.9300 -4.552780 8.447821 
1 1 1   13   16    5 o   22.441   6.1599   7.2944   3.7197   11.204   4.9564   2.2520   5.6285   27.536   6.9049   17.911   7.4011 9.625359 10.12194 
1 1 1   13   16    6 o   60.331   3.8811   49.216   6.0824   54.781   8.3822   43.027   8.8398   62.863   5.1511   54.904   6.2781 7.959602 8.120799 
1 1 1   13   16    7 o   57.897   3.9606   45.529   5.9523   41.428   7.9215   50.847   9.0210   54.125   5.6894   59.887   5.8424 -5.762600 8.154966 
1 1 1   13   16    8 o   16.857   6.3487   3.3524   3.8039   3.7229   4.8962   2.7881   6.0418   18.263   7.1190   18.502   7.6585 -0.2386150 10.45623 
1 1 1   13   16    9 o   25.190   6.3773   9.5190   4.1993   11.156   5.8085   7.7261   6.0781   26.645   7.8296   22.828   8.1135 3.816919 11.27529 
1 1 1   13   16   10 o   26.609   6.9499   10.963   4.8822   15.069   6.9884   7.0490   6.8236   30.225   8.4985   22.189   8.4683 8.035889 11.99736 
1 1 1   13   16   11 o   13.646   6.0690  -0.5221   4.3457  -0.5747   6.0247  -0.4650   6.2745   15.772   7.0705   16.116   7.2208 -0.3439913 10.10608 
1 1 1   13   16   12 o   37.517   5.8340   20.851   5.5303   26.056   8.1468   16.402   7.5315   39.993   8.0784   30.784   8.8786 9.209522 12.00373 
1 1 1   13   17    1 o   13.574   5.6325   0.9153   3.2797  -1.5715   4.2420   4.6113   5.1714   13.100   5.8977   19.674   7.4039 -6.574553 9.465795 
1 1 1   13   17    2 o   31.343   7.0846   14.552   5.6626   14.552   5.6626   0.0000   0.0000   31.343   7.0846  ?   ?  0.000000 7.084572 
1 1 1   13   17    3 o   23.387   6.2103   7.9904   3.8567   8.6574   5.2500   7.2084   5.6844   24.155   7.5190   22.581   7.8610 1.574501 10.87796 
1 1 1   13   17    4 o   17.141   6.2481   3.6518   3.6313   2.3273   4.7805   5.4586   5.5834   16.902   6.8837   20.622   7.7063 -3.719742 10.33306 
1 1 1   13   17    5 o   41.135   4.5708   23.429   4.8272   27.073   6.7298   19.567   6.9278   43.338   6.1162   35.803   7.6420 7.535069 9.788153 
1 1 1   13   17    6 o   66.602   3.9264   60.360   6.7990   67.305   9.6218   53.433   9.6088   69.156   5.3696   60.931   6.1214 8.225475 8.142772 
1 1 1   13   17    7 o   13.982   6.0428   0.3007   4.0412   2.0211   5.5563  -1.6313   5.8882   17.264   7.2595   15.209   6.8886 2.054386 10.00762 
1 1 1   13   17    8 o   19.778   6.8589   5.6537   4.3255   8.2733   6.9614   4.0063   5.5205   23.301   8.6251   18.748   7.4812 4.552397 11.41755 
1 1 1   13   17    9 o   22.148   7.3161   7.6082   4.9179   22.795   7.3997  -4.4065   6.5817   37.786   7.7587   14.490   6.8100 23.29611 10.32344 
1 1 1   13   17   10 o   66.224   4.3183   61.198   7.4274   77.691   11.432   49.150   9.7708   72.411   6.1020   56.834   6.7126 15.57679 9.071527 
1 1 1   13   17   11 o   11.816   5.5383  -3.1939   4.3022  -1.6530   6.2394  -4.5905   5.9402   15.276   6.9852   13.496   6.3816 1.779995 9.461413 
1 1 1   13   18    0 o   78.736   3.5778   83.251   7.3568   91.892   10.334   74.371   10.476   81.645   4.8688   72.852   5.5477 8.792595 7.381225 
1 1 1   13   18    1 o   12.070   5.3641  -0.8033   3.3887  -0.0672   4.3560  -1.9316   5.3931   14.271   6.2201   14.521   6.5833 -0.2503757 9.057053 
1 1 1   13   18    2 f   17.326   6.2357   3.8614   3.6009   9.4249   5.0498  -1.8942   5.1362   24.921   7.2940   14.145   6.4175 10.77592 9.715219 
1 1 1   13   18    3 o   19.229   7.7834   3.7217   6.0681   0.0000   0.0000   3.7217   6.0681  ?   ?    19.229   7.7834 0.000000 7.783359 
1 1 1   13   18    4 o   13.798   5.9647   0.2493   3.9396   2.6330   5.2451  -2.8359   5.9672   17.467   7.1731   14.673   6.7541 2.794332 9.852437 
1 1 1   13   18    5 o   35.694   5.5003   18.406   4.9624   24.959   7.4183   13.099   6.6760   40.306   7.3171   28.327   8.4126 11.97899 11.14957 
1 1 1   13   18    6 o   10.715   5.1158  -4.4958   4.0045  -4.8757   5.5939  -4.0965   5.7353   13.038   6.1736   13.592   6.3781 -0.5533514 8.876606 
1 1 1   13   18    7 f   43.964   7.7206   30.719   8.5410   0.0000   0.0000   30.719   8.5410  ?   ?    43.964   7.7206 0.000000 7.720645 
1 1 1   13   18    8 o   34.329   6.1380   17.762   5.3008   17.404   7.4803   18.123   7.5129   31.798   8.7383   32.527   8.6822 -0.7295895 12.31816 
1 1 1   13   18    9 o   46.088   5.0838   30.628   6.0171   39.570   8.8500   22.942   8.2054   50.597   6.8758   36.593   8.7117 14.00398 11.09817 
1 1 1   13   19    0 o   47.560   4.7155   31.558   5.7797   34.321   8.0971   28.688   8.2525   48.215   6.6042   43.261   7.5809 4.953712 10.05409 
1 1 1   13   19    1 o   55.835   4.2112   42.950   6.0952   56.493   9.2306   32.479   8.1164   62.776   5.6924   46.554   6.8835 16.22179 8.932299 
1 1 1   13   19    2 o   11.422   5.3777  -3.6231   4.1361   6.5991   6.0610 -12.5319   5.6583   21.489   8.0294   10.529   5.2386 10.95949 9.587209 
1 1 1   13   19    3 o   30.425   6.7359   14.221   5.2107   18.770   7.4021   9.7523   7.3364   33.716   8.4292   24.573   8.8926 9.143629 12.25276 
1 1 1   13   19    4 o   31.914   6.3842   15.473   5.1350   21.569   7.9351   11.080   6.7355   35.908   8.5792   25.748   8.5647 10.15947 12.12261 
1 1 1   13   19    5 o   56.075   4.6035   44.355   6.6820   55.702   9.8157   34.556   9.1218   61.056   6.2438   46.437   7.7983 14.61947 9.989915 
1 1 1   13   19    6 o   38.418   5.5627   21.715   5.4187   33.136   8.3246   13.318   7.1380   46.026   7.1583   27.657   8.7895 18.36907 11.33562 
1 1 1   13   20    0 o   22.981   6.9923   8.2635   4.5713   10.840   6.8067   6.1465   6.1696   25.476   8.6106   20.865   8.0307 4.611008 11.77435 
1 1 1   13   20    1 o   48.734   4.7291   33.678   5.9430   45.068   8.8185   24.201   8.0441   54.881   6.2652   38.253   8.2915 16.62782 10.39237 
1 1 1   13   20    2 o   25.896   7.1665   10.746   5.0109   12.218   7.2263   9.3818   6.9544   26.536   8.8725   23.847   8.6536 2.689096 12.39384 
1 1 1   13   20    3 o   77.986   5.8451   89.680   11.818   89.680   11.818   0.0000   0.0000   77.986   5.8451  ?   ?  0.000000 5.845136 
1 1 1   13   20    4 o   21.427   8.4418   6.7952   6.9467   6.7952   6.9467   0.0000   0.0000   21.427   8.4418  ?   ?  0.000000 8.441811 
1 1 1   13   21    0 o   16.037   6.6542   2.2758   4.5768   2.8906   6.3709   1.6202   6.5793   18.108   7.7015   17.434   7.6204 0.6735802 10.83434 
1 1 1   14  -21    0 o   18.940   6.7627   6.3948   4.2273   0.4016   5.8450   12.968   6.1211   14.705   6.7377   25.046   8.1568 -10.34081 10.57974 
1 1 1   14  -21    1 o   23.070   7.0464   9.8167   4.6356   14.151   6.8471   6.1485   6.2987   25.567   8.6362   18.693   7.7853 6.873989 11.62734 
1 1 1   14  -21    2 o   13.075   5.7990   0.5766   3.9413   2.5261   5.8522  -1.0416   5.3317   16.065   7.0984   13.560   6.2921 2.504608 9.485664 
1 1 1   14  -21    3 o   22.270   6.7642   8.8538   4.2805   11.471   6.0760   6.2751   6.0314   23.767   8.1348   18.897   7.7183 4.869410 11.21368 
1 1 1   14  -21    4 o   14.149   6.0678   1.7402   4.0142  -0.3055   5.5874   3.9225   5.7709   14.261   6.5539   17.063   7.2951 -2.801345 9.806735 
1 1 1   14  -21    5 o   12.883   5.8106  -0.0930   4.1394   3.4931   6.0774  -3.1963   5.6535   16.943   7.3663   12.948   6.1525 3.995188 9.597672 
1 1 1   14  -20    0 o   15.591   6.4114   3.0135   4.1974  -4.3676   5.7319   11.549   6.1638   12.645   6.0596   24.191   8.1938 -11.54624 10.19101 
1 1 1   14  -20    1 o   12.340   5.6458  -0.9702   4.0835  -1.4063   5.8705  -0.5614   5.6838   14.164   6.5826   14.419   6.6206 -0.2551250 9.336082 
1 1 1   14  -20    2 o   16.366   6.5234   3.6972   4.1932   8.6005   6.0778  -0.7568   5.7927   21.472   8.0370   14.464   6.6567 7.007618 10.43582 
1 1 1   14  -20    3 o   14.604   6.2882   1.6225   4.3433   11.491   6.5524  -6.1119   5.8008   24.162   8.4383   12.157   5.8926 12.00504 10.29212 
1 1 1   14  -20    4 o   10.681   5.0897  -3.5154   3.9237  -1.4846   5.7045  -5.3387   5.4054   14.042   6.5131   11.972   5.7747 2.069935 8.704438 
1 1 1   14  -20    5 o   22.390   6.6890   8.5535   4.2113   10.740   6.0930   6.5536   5.8273   23.726   8.1454   19.683   7.7391 4.042538 11.23573 
1 1 1   14  -20    6 o   16.597   6.4977   3.9209   4.0925   9.0041   6.2546   0.1156   5.4117   21.911   8.1626   14.630   6.6172 7.280212 10.50788 
1 1 1   14  -20    7 o   17.122   6.6505   4.3393   4.2613   4.6471   5.9679   4.0191   6.0865   18.126   7.5661   17.712   7.5302 0.4143238 10.67477 
1 1 1   14  -20    8 o   11.514   5.3599  -1.9951   3.9181   0.7830   5.5821  -4.6931   5.5010   15.197   6.8097   12.350   5.9229 2.847163 9.025146 
1 1 1   14  -20    9 o   21.511   8.2187   8.6033   6.4318   0.0000   0.0000   8.6033   6.4318  ?   ?    21.511   8.2187 0.000000 8.218678 
1 1 1   14  -20   10 o   14.021   6.3379  -0.1051   4.9568  -3.6274   6.1284   6.5585   8.4292   13.503   6.4132   20.141   8.7159 -6.638342 10.82114 
1 1 1   14  -19    0 o   21.117   6.9819   7.3867   4.4785   3.5459   6.0250   12.129   6.6951   17.787   7.5236   25.515   8.5402 -7.727993 11.38153 
1 1 1   14  -19    1 o   25.120   6.7513   10.375   4.5241   10.165   6.2336   10.609   6.5762   23.809   8.2352   24.134   8.4521 -0.3252506 11.80071 
1 1 1   14  -19    2 o   23.583   6.8897   9.1919   4.5092   12.524   6.1677   5.3662   6.6092   26.489   8.1340   19.581   8.0479 6.907562 11.44249 
1 1 1   14  -19    3 o   11.849   5.4781  -1.9668   3.9875  -1.0183   5.3810  -3.1220   5.9386   14.309   6.5212   13.872   6.5035 0.4363546 9.209864 
1 1 1   14  -19    4 o   38.552   5.0733   21.907   4.9837   14.691   6.5625   31.740   7.6603   28.661   8.2939   44.652   6.7826 -15.99019 10.71413 
1 1 1   14  -19    5 o   15.709   6.4318   2.5826   4.2013   3.2794   5.5898   1.6780   6.3693   17.442   7.3051   16.925   7.4453 0.5167713 10.43055 
1 1 1   14  -19    6 o   11.787   5.4502  -1.9664   3.9491  -8.7703   5.4110   5.7884   5.7767   10.999   5.4074   19.644   7.7112 -8.644402 9.418248 
1 1 1   14  -19    7 o   48.813   4.5629   34.358   5.7492   30.361   8.1246   38.367   8.1366   42.611   7.5789   49.401   6.4617 -6.790619 9.959545 
1 1 1   14  -19    8 o   8.8262   4.3985  -9.0908   4.0574  -7.1329   5.9611 -10.7807   5.5382   12.226   5.9369   10.546   5.2359 1.680392 7.915903 
1 1 1   14  -19    9 o   18.402   6.7381   5.1992   4.2301   0.3529   5.7364   10.976   6.2627   15.383   6.8974   24.504   8.2595 -9.121287 10.76074 
1 1 1   14  -19   10 o   14.217   6.1015   1.2639   4.0641  -4.6408   5.4796   8.4828   6.0588   12.508   5.9753   21.927   8.0589 -9.419045 10.03242 
1 1 1   14  -19   11 o   15.397   6.9131   0.4760   5.7831   0.0000   0.0000   0.4760   5.7831  ?   ?    15.397   6.9131 0.000000 6.913150 
1 1 1   14  -19   12 o   21.165   6.9780   7.5662   4.4746   9.1638   6.4597   6.0925   6.2041   22.378   8.3035   19.652   7.8997 2.725986 11.46095 
1 1 1   14  -19   13 o   12.488   5.6560  -0.7331   3.9695  -1.2835   5.6149  -0.1832   5.6124   14.191   6.5395   14.801   6.7123 -0.6097956 9.371279 
1 1 1   14  -18    0 o   17.394   6.8419   3.7642   4.5562   6.8611   6.0797  -0.2037   6.8816   21.129   8.0100   16.592   7.4869 4.537033 10.96426 
1 1 1   14  -18    1 o   33.655   5.7889   16.974   4.9044   18.349   6.3483   14.938   7.7243   33.680   7.4181   28.756   9.1438 4.924215 11.77444 
1 1 1   14  -18    2 f   19.543   7.0428   5.6541   4.5949   4.6348   5.8134   7.3511   7.5005   19.116   7.6600   22.069   8.7473 -2.952879 11.62717 
1 1 1   14  -18    3 o   24.343   6.7643   9.3732   4.4547   6.8868   5.8619   12.772   6.8534   21.239   7.9042   27.146   8.6109 -5.906898 11.68864 
1 1 1   14  -18    4 o   16.631   6.6096   3.1365   4.2932   3.3486   5.4986   2.8055   6.8710   17.833   7.3363   18.498   7.9358 -0.6650848 10.80730 
1 1 1   14  -18    5 o   19.438   7.0720   5.5250   4.6489  -2.6517   5.6991   21.787   8.0372   14.087   6.5255   35.593   8.7162 -21.50585 10.88822 
1 1 1   14  -18    6 o   16.646   6.7352   2.9339   4.5421   2.1711   5.9465   4.0023   7.0374   17.294   7.4000   19.411   8.1665 -2.116390 11.02051 
1 1 1   14  -18    7 o   64.199   6.5806   62.879   10.877   0.0000   0.0000   62.879   10.877  ?   ?    64.199   6.5806 0.000000 6.580645 
1 1 1   14  -18    8 o   30.681   6.4267   14.563   4.9844   17.935   6.8765   10.831   7.2352   32.675   8.0992   24.998   8.8557 7.676811 12.00083 
1 1 1   14  -18    9 o   43.130   5.1397   27.063   5.6751   27.258   7.6649   26.827   8.4429   41.185   7.3983   39.782   8.3906 1.402931 11.18650 
1 1 1   14  -18   10 o   20.778   6.9651   6.8228   4.4533   2.3372   6.1171   11.881   6.4958   17.376   7.4721   26.037   8.3964 -8.660744 11.23979 
1 1 1   14  -18   11 o   19.234   7.4332   5.3780   5.3027   4.1291   6.5416   7.7711   9.0553   18.825   7.8943   22.256   9.3075 -3.431221 12.20450 
1 1 1   14  -18   12 o   68.427   5.7264   70.479   10.139   0.0000   0.0000   70.479   10.139  ?   ?    68.427   5.7264 0.000000 5.726370 
1 1 1   14  -18   13 o   11.957   5.4614  -1.2996   3.8002  -1.5528   5.3155  -1.0348   5.4350   13.879   6.3836   14.310   6.5343 -0.4307156 9.134967 
1 1 1   14  -18   14 o   17.752   6.6819   4.6259   4.2124   8.9945   6.1099   0.6680   5.8156   22.555   8.1221   15.674   6.9922 6.880774 10.71725 
1 1 1   14  -18   15 o   37.576   5.3716   21.297   5.1212   18.934   7.0976   23.863   7.3964   32.329   8.3487   37.119   7.8741 -4.790466 11.47611 
1 1 1   14  -17    0 o   11.659   5.4947  -3.7890   4.3368  -4.2848   5.4625  -2.9438   7.1327   13.142   6.1855   15.873   7.3342 -2.730266 9.594272 
1 1 1   14  -17    1 o   34.242   6.5650   17.681   5.6570   14.263   7.8116   21.450   8.2032   28.961   9.1939   35.951   8.8069 -6.989491 12.73143 
1 1 1   14  -17    2 o   24.476   7.2005   9.3122   4.9100   12.540   7.1620   6.4496   6.7444   27.508   8.8108   21.670   8.3808 5.837427 12.16011 
1 1 1   14  -17    3 o   17.649   6.7555   3.7845   4.3505   0.4755   6.0289   7.3794   6.2841   16.584   7.2706   22.360   8.2089 -5.776417 10.96574 
1 1 1   14  -17    4 o   30.489   6.6717   14.116   5.1645   18.991   7.3647   9.3987   7.2443   34.255   8.3161   24.469   8.8394 9.786306 12.13643 
1 1 1   14  -17    5 o   12.485   5.7852  -2.7775   4.4844  -3.7353   6.1741  -1.7080   6.5242   14.407   6.7137   15.856   7.2087 -1.449145 9.850847 
1 1 1   14  -17    6 o   20.552   7.2839   6.1233   4.8953   4.5545   6.5565   8.0995   7.3587   19.971   8.0881   23.278   8.8154 -3.306696 11.96366 
1 1 1   14  -17    7 o   37.895   5.5637   20.835   5.3421   25.361   7.6754   16.582   7.4399   40.284   7.5738   31.483   8.7395 8.801508 11.56468 
1 1 1   14  -17    8 o   31.510   6.5574   15.099   5.2205   16.435   6.8887   13.297   8.0013   31.652   8.2499   27.811   9.3360 3.840820 12.45877 
1 1 1   14  -17    9 o   37.479   5.6154   20.528   5.3269   29.735   7.4972   11.141   7.5700   44.308   6.6874   25.754   9.0653 18.55359 11.26499 
1 1 1   14  -17   10 o   45.804   4.8827   29.852   5.7505   22.959   7.5708   39.253   8.8411   37.676   7.9448   50.702   6.8526 -13.02671 10.49177 
1 1 1   14  -17   11 o   13.470   6.0390  -0.8104   4.3962  -4.2860   5.8689   3.6331   6.6360   13.586   6.3994   19.028   7.9634 -5.441667 10.21612 
1 1 1   14  -17   12 o   61.505   6.2663   56.874   9.9245   0.0000   0.0000   56.874   9.9245  ?   ?    61.505   6.2663 0.000000 6.266295 
1 1 1   14  -17   13 o   11.277   5.2820  -2.8729   3.9014  -1.5014   5.3908  -4.3812   5.6533   14.243   6.5052   13.127   6.2128 1.116285 8.995313 
1 1 1   14  -17   14 o   25.041   6.6755   10.070   4.4449   12.551   6.1317   7.3228   6.4527   26.889   8.0798   21.429   8.2214 5.460091 11.52714 
1 1 1   14  -17   15 o   29.894   6.1805   13.968   4.6657   16.538   6.4146   11.081   6.7988   30.980   7.9032   24.746   8.5981 6.234009 11.67850 
1 1 1   14  -17   16 o   25.814   6.9445   11.010   4.7839   6.2210   6.5579   16.458   6.9942   20.260   8.1296   30.121   8.5135 -9.861549 11.77159 
1 1 1   14  -16    0 o   21.719   7.3167   6.8215   4.9145   9.4186   6.6250   3.6435   7.3286   24.917   8.4946   20.303   8.4218 4.614651 11.96179 
1 1 1   14  -16    1 o   17.516   7.1086   2.6881   5.0761  -1.3405   7.0442   7.0397   7.3211   16.953   7.6194   22.973   8.7706 -6.020031 11.61806 
1 1 1   14  -16    2 o   42.596   5.6920   25.779   6.1735   24.355   9.1633   26.963   8.3540   39.022   9.1505   42.112   7.8859 -3.090271 12.07971 
1 1 1   14  -16    3 o   12.310   5.7582  -3.7392   4.6114  -5.8630   6.3140  -1.3112   6.7510   13.872   6.5655   16.654   7.4740 -2.782839 9.948173 
1 1 1   14  -16    4 o   16.065   6.6757   1.6340   4.6160   2.3746   6.3610   0.8101   6.7090   18.588   7.7893   17.872   7.7549 0.7158623 10.99141 
1 1 1   14  -16    5 o   39.529   5.9034   22.400   5.9074   22.270   8.1253   22.546   8.6039   37.747   8.4528   37.658   8.8911 0.8867645E-01 12.26796 
1 1 1   14  -16    6 o   59.197   4.3459   48.033   6.6715   44.987   9.2119   51.394   9.6751   55.743   6.4469   59.744   6.2958 -4.000828 9.011063 
1 1 1   14  -16    7 o   30.544   6.5524   13.872   5.0700   17.005   6.8885   10.168   7.4892   32.960   8.0680   25.652   9.0178 7.308041 12.10011 
1 1 1   14  -16    8 o   16.425   6.7030   2.2396   4.5444   7.3849   6.2095  -3.6944   6.6685   22.621   8.1819   15.200   7.0471 7.421297 10.79841 
1 1 1   14  -16    9 o   29.279   6.8832   13.013   5.1745   13.789   7.1101   12.139   7.5448   29.147   8.6876   27.345   9.0632 1.802485 12.55454 
1 1 1   14  -16   10 o   22.710   7.1143   7.8338   4.6917   10.856   6.4481   4.4336   6.8393   26.061   8.3616   20.209   8.2326 5.851120 11.73417 
1 1 1   14  -16   11 o   30.308   6.7771   14.015   5.2296   16.899   7.0913   10.576   7.7432   32.220   8.3568   25.571   9.1503 6.649197 12.39209 
1 1 1   14  -16   12 o   12.725   5.9312  -3.2315   4.8228  -9.5542   5.8993   9.5105   8.3747   11.713   5.7351   24.558   9.3793 -12.84543 10.99374 
1 1 1   14  -16   13 o   20.561   6.8944   6.3437   4.3634   15.855   6.1210  -3.4828   6.2218   31.549   7.5332   14.486   6.7469 17.06296 10.11283 
1 1 1   14  -16   14 o   31.795   6.1566   15.278   4.9272   17.248   7.0138   13.359   6.9235   32.095   8.3045   27.942   8.6243 4.152939 11.97261 
1 1 1   14  -16   15 o   21.735   6.7803   7.4335   4.2665   3.8324   5.7758   11.759   6.3297   18.389   7.5367   26.228   8.2707 -7.839170 11.18952 
1 1 1   14  -16   16 o   36.552   5.4707   19.834   5.0615   17.321   6.7871   22.984   7.5974   31.813   8.1367   36.894   8.1065 -5.080847 11.48574 
1 1 1   14  -16   17 o   25.187   6.8974   10.350   4.6701   14.922   6.4854   5.4257   6.7306   29.199   8.1789   19.881   8.1406 9.317230 11.53964 
1 1 1   14  -16   18 o   37.616   5.4499   21.164   5.1978   13.057   6.7450   33.017   8.1559   26.822   8.5462   45.213   7.1447 -18.39095 11.13935 
1 1 1   14  -15    0 o   35.628   6.7383   18.438   6.0399   9.9001   8.6520   26.554   8.4354   26.332   9.6374   42.174   7.9505 -15.84169 12.49364 
1 1 1   14  -15    1 o   44.716   5.7422   28.052   6.5507   35.507   9.1906   20.354   9.3392   49.373   7.3521   35.804   9.7328 13.56886 12.19756 
1 1 1   14  -15    2 o   49.409   5.0981   33.680   6.4837   27.682   8.9484   40.309   9.4074   42.938   8.2802   52.939   6.9744 -10.00029 10.82604 
1 1 1   14  -15    3 o   24.339   7.7175   8.6346   5.5055   4.7151   7.4241   13.424   8.2063   21.594   8.6551   29.509   9.4292 -7.915318 12.79925 
1 1 1   14  -15    4 f   30.215   6.9303   13.394   5.3521   15.155   7.5839   11.647   7.5542   31.351   8.8667   27.775   9.0623 3.575987 12.67843 
1 1 1   14  -15    5 o   48.096   5.2487   32.037   6.4856   38.295   9.3210   26.165   9.0299   51.472   7.1254   41.484   8.6167 9.987694 11.18112 
1 1 1   14  -15    6 o   33.214   6.7854   16.096   5.6866   11.418   7.6635   21.828   8.4829   27.487   9.1354   37.633   8.7903 -10.14678 12.67768 
1 1 1   14  -15    7 o   52.971   4.6197   38.404   6.3266   34.256   8.6566   43.160   9.2691   48.592   7.0256   54.932   6.5930 -6.339699 9.634699 
1 1 1   14  -15    8 o   25.800   7.2116   9.9168   5.0476   6.8247   6.5627   14.395   7.8983   22.647   8.3762   30.252   9.1882 -7.605398 12.43314 
1 1 1   14  -15    9 o   54.053   4.6212   40.133   6.4606   31.690   8.6718   50.665   9.6853   46.238   7.4333   59.557   6.3238 -13.31894 9.759372 
1 1 1   14  -15   10 o   45.539   5.2537   29.095   6.1335   31.510   8.9307   26.939   8.4383   45.674   7.7652   42.002   7.9848 3.671528 11.13801 
1 1 1   14  -15   11 o   50.170   4.8070   34.976   6.2211   33.123   8.7359   36.883   8.8614   47.016   7.3560   49.951   6.9840 -2.935448 10.14336 
1 1 1   14  -15   12 o   21.914   7.1471   7.1223   4.6989   6.2869   6.4754   8.0515   6.8291   21.668   8.2542   23.428   8.5641 -1.759998 11.89430 
1 1 1   14  -15   13 o   52.529   6.7071   40.932   8.9907   0.0000   0.0000   40.932   8.9907  ?   ?    52.529   6.7071 0.000000 6.707059 
1 1 1   14  -15   14 o   31.246   6.1922   14.562   4.8742   10.971   6.7610   18.448   7.0334   25.961   8.5783   33.898   8.0626 -7.936939 11.77254 
1 1 1   14  -15   15 o   34.034   5.9353   17.137   5.0835   17.061   7.0412   17.220   7.3468   32.199   8.3154   32.124   8.5906 0.7480240E-01 11.95599 
1 1 1   14  -15   16 o   19.897   6.8995   5.8948   4.3768   11.089   6.3559   1.2108   6.0359   25.763   8.3053   16.831   7.3294 8.932322 11.07687 
1 1 1   14  -15   17 o   18.928   6.8274   5.2373   4.3195   5.2552   5.6965   5.2130   6.6255   19.563   7.6640   19.997   8.1194 -0.4340248 11.16523 
1 1 1   14  -15   18 o   27.848   6.1687   12.028   4.3681   14.753   6.2724   9.4616   6.0867   29.403   7.9693   23.594   8.1389 5.809879 11.39082 
1 1 1   14  -15   19 o   17.560   6.5236   4.3458   3.9895   7.5487   5.5058   0.8051   5.7889   21.539   7.7149   15.991   7.0632 5.547446 10.45989 
1 1 1   14  -14    8 o   32.874   6.4468   15.503   5.3369   16.687   7.4673   14.267   7.6303   33.190   8.5595   30.605   8.9683 2.584740 12.39740 
1 1 1   14  -14    9 o   35.317   6.0157   17.690   5.3495   17.665   7.7309   17.714   7.4100   34.015   8.6756   34.214   8.3635 -0.1991196 12.05046 
1 1 1   14  -14   10 o   54.439   4.5682   40.429   6.4345   48.030   9.7697   34.606   8.5510   58.121   6.5509   49.052   6.8632 9.068398 9.487725 
1 1 1   14  -14   11 o   28.903   6.6238   12.251   4.8928   10.812   6.7289   13.865   7.1271   26.733   8.5379   29.942   8.6372 -3.209415 12.14488 
1 1 1   14  -14   12 o   47.764   4.7739   31.527   5.8751   35.099   8.7754   28.625   7.9091   48.911   7.0757   44.078   7.1130 4.832882 10.03294 
1 1 1   14  -14   13 o   20.353   8.8079   2.0393   8.6083   0.0000   0.0000   2.0393   8.6083  ?   ?    20.353   8.8079 0.000000 8.807853 
1 1 1   14  -14   14 o   36.155   5.8306   18.886   5.3180   16.535   7.3040   21.539   7.7580   32.103   8.5567   37.010   8.2385 -4.907841 11.87818 
1 1 1   14  -14   15 o   12.598   5.6884  -1.3616   3.9797  -5.0913   5.2544   3.6566   6.0949   12.545   5.9524   19.050   7.7672 -6.505466 9.785724 
1 1 1   14  -14   16 o   22.614   6.9124   7.8067   4.4601   4.6535   6.1941   11.202   6.4274   19.840   7.9221   26.307   8.3384 -6.466881 11.50167 
1 1 1   14  -14   17 o   11.383   5.3237  -3.0051   3.9394  -5.7764   5.1995   0.7293   6.0358   12.052   5.7744   16.614   7.2794 -4.561681 9.291606 
1 1 1   14  -14   18 o   40.525   4.9603   23.605   5.1400   16.352   6.8232   33.121   7.8155   31.141   8.2560   46.555   6.6142 -15.41421 10.57877 
1 1 1   14  -14   19 o   35.234   5.4646   18.379   4.8654   15.020   6.6391   22.276   7.1506   29.530   8.2765   36.875   7.6750 -7.345301 11.28745 
1 1 1   14  -14   20 o   46.014   4.7880   30.453   5.6693   26.366   7.9165   34.756   8.1226   39.858   7.8846   47.134   6.7951 -7.275928 10.40864 
1 1 1   14  -13    0 o   56.814   4.7890   43.525   7.0391   43.558   9.7526   43.490   10.170   55.954   6.8149   55.742   7.1513 0.2120514 9.878510 
1 1 1   14  -13    1 o   27.865   7.5512   11.147   5.6320   12.089   8.0969   10.265   7.8391   29.069   9.3743   27.264   9.2404 1.805628 13.16297 
1 1 1   14  -13    2 o   30.670   7.3529   13.496   5.8130   12.389   8.2472   14.590   8.1947   29.391   9.4591   31.534   9.3095 -2.142212 13.27181 
1 1 1   14  -13    3 o   17.008   6.9058   1.9383   4.7930   4.6827   6.7805  -0.8026   6.7763   21.573   8.3864   17.573   7.7059 4.000395 11.38909 
1 1 1   14  -13    4 o   49.225   7.7727   34.459   9.6603   0.0000   0.0000   34.459   9.6603  ?   ?    49.225   7.7727 0.000000 7.772720 
1 1 1   14  -13    5 o   65.108   4.3169   56.806   7.2984   55.816   10.397   57.767   10.247   63.610   6.3434   64.837   6.1245 -1.227104 8.817517 
1 1 1   14  -13    6 f   58.174   4.5878   45.601   6.9133   61.694   10.526   33.393   9.1680   66.978   6.0841   48.467   7.4843 18.51054 9.645221 
1 1 1   14  -13    7 o   60.198   4.6020   48.879   7.1800   49.335   10.317   48.450   9.9984   59.409   6.7708   58.960   6.6072 0.4490433 9.460348 
1 1 1   14  -13   12 o   21.240   7.2766   6.1641   4.8616  -0.8289   6.5177   14.935   7.2992   16.894   7.4767   31.245   8.6504 -14.35066 11.43374 
1 1 1   14  -13   13 f   30.630   6.8568   13.814   5.3482   12.494   7.2352   15.403   7.9409   28.482   8.8205   31.322   9.1407 -2.840666 12.70248 
1 1 1   14  -13   14 o   78.943   5.7700   87.629   11.813   0.0000   0.0000   87.629   11.813  ?   ?    78.943   5.7700 0.000000 5.769981 
1 1 1   14  -13   15 o   17.200   6.5636   3.3896   4.0990   5.4458   5.6040   1.0237   6.0112   20.526   7.7107   17.191   7.3999 3.334663 10.68704 
1 1 1   14  -13   16 o   34.322   5.8517   17.100   5.0570   14.512   6.7330   20.450   7.6595   30.149   8.2924   35.892   8.3319 -5.742622 11.75524 
1 1 1   14  -13   17 o   11.763   5.4700  -2.8614   4.0641  -7.0775   5.5178   2.1379   6.0084   12.097   5.8347   17.774   7.5155 -5.677374 9.514564 
1 1 1   14  -13   18 o   52.417   4.4234   38.295   5.9985   28.672   8.0103   50.582   9.0512   42.984   7.4030   58.829   5.9743 -15.84479 9.512959 
1 1 1   14  -13   19 o   12.167   5.5475  -1.5701   3.8992  -1.8325   5.3527  -1.2736   5.6914   14.138   6.4669   14.886   6.7543 -0.7477312 9.351031 
1 1 1   14  -13   20 o   18.069   6.7275   4.5265   4.2476   1.2163   5.9639   7.9340   6.0510   16.613   7.2584   22.243   8.0719 -5.629984 10.85544 
1 1 1   14  -13   21 o   27.266   6.8047   11.860   4.8299   9.0930   6.4479   15.398   7.2903   23.283   8.3480   29.380   8.8061 -6.097294 12.13410 
1 1 1   14  -12    0 o   66.459   4.3933   58.882   7.5820   56.241   10.731   61.515   10.715   64.174   6.4921   67.281   6.1666 -3.107315 8.954055 
1 1 1   14  -12    1 o   16.254   6.9783   0.0128   5.3201   9.5561   7.0714 -12.4342   8.0759   26.555   8.7729   14.406   6.9752 12.14922 11.20794 
1 1 1   14  -12    2 f   29.678   7.2256   12.465   5.5477   10.211   7.8210   14.748   7.8704   27.495   9.2302   32.020   9.0245 -4.524143 12.90883 
1 1 1   14  -12    3 o   47.233   5.1407   30.117   6.2386   35.409   9.1120   25.447   8.5595   50.566   7.0955   42.387   8.0263 8.178120 10.71301 
1 1 1   14  -12    4 o  109.128   3.7770  157.451   10.764  157.835   15.513  157.095   14.948  108.385   5.4985  108.366   5.2821 0.1962280E-01 7.624553 
1 1 1   14  -12    5 o   86.919   3.8736   99.994   8.7928  113.868   13.187   88.889   11.798   91.969   5.5161   81.183   5.5990 10.78632 7.859786 
1 1 1   14  -12    6 o  114.834   3.7804  174.543   11.337  177.551   16.455  171.826   15.641  114.968   5.4807  113.207   5.2907 1.761040 7.617667 
1 1 1   14  -12    7 o   99.373   3.8148  130.859   9.9001  138.573   14.383  123.914   13.647  101.355   5.4541   95.817   5.4766 5.537888 7.729169 
1 1 1   14  -12    8 o   42.004   5.6128   24.213   6.0029   31.293   8.7394   17.888   8.2596   47.110   7.3428   34.836   9.0111 12.27433 11.62395 
1 1 1   14  -12    9 o   58.613   4.4642   46.179   6.7820   44.724   9.6379   47.606   9.5451   56.722   6.6316   58.695   6.3271 -1.973396 9.165684 
1 1 1   14  -12   10 o   13.599   6.1054  -1.7166   4.5100  -2.8153   5.9833  -0.2709   6.8632   15.230   6.9160   17.916   7.8083 -2.686334 10.43080 
1 1 1   14  -12   11 f   42.377   10.105   27.641   11.026   36.611   16.555   20.492   14.780   46.722   13.061   35.937   12.665 10.78576 18.19303 
1 1 1   14  -12   14 o   38.899   9.4613   23.722   9.5191   23.722   9.5191   0.0000   0.0000   38.899   9.4613  ?   ?  0.000000 9.461328 
1 1 1   14  -12   15 o   21.408   7.1074   6.5042   4.6392   10.007   6.5317   2.9382   6.5903   25.783   8.4274   19.353   8.0037 6.429644 11.62239 
1 1 1   14  -12   16 o   28.955   6.5436   12.412   4.8317   8.9399   6.4758   16.771   7.2567   24.469   8.3976   32.667   8.4445 -8.197948 11.90923 
1 1 1   14  -12   17 o   14.020   6.0735   0.1696   4.1018  -1.3269   5.4239   2.1690   6.2692   14.856   6.6804   18.201   7.6853 -3.344836 10.18292 
1 1 1   14  -12   18 o   29.346   6.3637   12.866   4.7365   18.101   6.4746   6.8397   6.9471   34.222   7.4555   22.265   8.5333 11.95653 11.33145 
1 1 1   14  -12   19 o   16.816   6.5321   3.2654   4.1110  -3.3766   5.1981   14.358   6.7175   13.208   6.1569   29.521   8.3433 -16.31275 10.36907 
1 1 1   14  -12   20 o   16.676   6.5385   3.2229   4.1490   8.6505   5.6551  -3.1048   6.1060   23.229   7.8485   14.447   6.7136 8.782351 10.32817 
1 1 1   14  -12   21 o   38.934   5.3692   22.181   5.3139   23.174   7.4817   21.169   7.5488   37.627   7.8670   35.485   8.2946 2.141758 11.43197 
1 1 1   14  -11    0 o   70.126   4.1700   65.232   7.6023   65.688   10.725   64.771   10.778   69.819   5.9386   69.299   6.0149 0.5200348 8.452586 
1 1 1   14  -11    1 o   49.991   5.0010   33.520   6.4413   36.648   9.1829   30.491   9.0377   51.678   6.9831   46.831   7.6542 4.846260 10.36103 
1 1 1   14  -11    2 o   31.665   6.7575   13.992   5.4178   18.649   7.8734   9.8026   7.4667   36.210   8.4759   27.115   9.0176 9.095573 12.37568 
1 1 1   14  -11    3 o   49.648   5.0977   33.103   6.5157   46.025   9.9000   23.228   8.6542   58.126   6.6411   40.487   8.4577 17.63916 10.75342 
1 1 1   14  -11    4 o   37.472   6.1677   19.287   5.8256   20.940   8.1258   17.539   8.3564   38.424   8.3374   34.983   9.0708 3.441467 12.32038 
1 1 1   14  -11    5 o   23.253   7.5427   7.1978   5.2362   11.298   7.8362   3.8904   7.0380   28.681   9.2194   21.449   8.4822 7.232004 12.52776 
1 1 1   14  -11    6 f   88.383   3.9243  103.205   9.0580   95.507   12.718  111.129   12.904   84.253   5.8159   91.070   5.4505 -6.817284 7.970761 
1 1 1   14  -11    7 o   37.866   6.0888   19.723   5.8171   20.649   8.2142   18.792   8.2391   37.994   8.4922   36.137   8.8101 1.856998 12.23664 
1 1 1   14  -11    8 o   51.159   4.6272   35.082   6.1152   39.514   8.9013   31.121   8.4156   53.688   6.4796   47.366   7.0156 6.322147 9.550064 
1 1 1   14  -11    9 o   98.260   5.3703  129.926   13.728   0.0000   0.0000  129.926   13.728  ?   ?    98.260   5.3703 0.000000 5.370260 
1 1 1   14  -11   10 o   91.307   3.8320  110.585   9.1374  125.764   13.397   97.382   12.495   96.536   5.3346   84.727   5.6799 11.80904 7.792274 
1 1 1   14  -11   11 o  110.144   3.7285  161.032   10.725  158.307   15.075  163.824   15.261  108.293   5.3305  110.181   5.3038 -1.888710 7.519623 
1 1 1   14  -11   12 f   59.997   4.3402   48.383   6.7545   45.221   9.0891   52.283   10.094   57.162   6.1873   61.393   6.3897 -4.230721 8.894468 
1 1 1   14  -11   13 f  107.198   8.5014  166.156   23.604   0.0000   0.0000  166.156   23.604  ?   ?   107.198   8.5014 0.000000 8.501351 
1 1 1   14  -11   16 o   25.392   6.7916   9.5214   4.5914   11.722   6.5257   7.3645   6.4611   27.693   8.3386   23.115   8.3483 4.577869 11.79939 
1 1 1   14  -11   17 o   29.815   6.1480   12.963   4.6280   14.953   6.5879   11.024   6.5029   31.073   8.0526   26.713   8.3769 4.359829 11.61965 
1 1 1   14  -11   18 o   32.192   5.9634   15.090   4.8288   16.067   6.9012   14.152   6.7590   31.883   8.2317   29.844   8.3461 2.039351 11.72251 
1 1 1   14  -11   19 o   14.996   6.3769   0.9604   4.3667   4.2581   6.1014  -2.5022   6.2522   19.564   7.8447   15.193   6.9640 4.370767 10.48977 
1 1 1   14  -11   20 o   20.046   6.8641   5.9077   4.3261   6.3441   5.9569   5.4207   6.2928   21.108   7.9458   20.434   8.0397 0.6747684 11.30365 
1 1 1   14  -11   21 f   18.569   6.7126   4.8776   4.1786   8.0849   5.6936   1.1332   6.1520   22.585   7.8671   16.882   7.3743 5.702890 10.78288 
1 1 1   14  -11   22 o   28.830   6.2265   12.733   4.5509   9.5952   6.3250   16.101   6.5530   24.026   8.2962   31.068   8.0214 -7.042263 11.53988 
1 1 1   14  -10    0 f  109.704   3.6002  158.385   10.314  178.180   15.429  142.389   13.869  115.904   5.0973  103.602   5.1261 12.30180 7.229016 
1 1 1   14  -10    1 o   59.314   4.5129   46.760   6.9381   60.234   10.414   36.006   9.3038   66.940   6.0215   51.286   7.1402 15.65375 9.340248 
1 1 1   14  -10    2 o  105.162   3.7158  145.599   10.205  139.699   14.558  151.299   14.309  102.385   5.4643  106.804   5.1301 -4.419785 7.495164 
1 1 1   14  -10    3 o  149.349   3.7031  293.645   14.443  314.268   21.354  276.254   19.609  153.842   5.3150  144.287   5.2039 9.554642 7.438373 
1 1 1   14  -10    4 o   59.095   4.4161   46.386   6.7660   47.168   9.6782   45.639   9.4626   59.061   6.3759   58.097   6.3397 0.9642181 8.991305 
1 1 1   14  -10    5 o  111.318   3.7091  163.198   10.783  155.318   15.416  170.747   15.088  107.920   5.4878  113.436   5.0930 -5.515472 7.486980 
1 1 1   14  -10    6 o   84.924   3.8647   95.090   8.5711   93.624   12.127   96.554   12.116   83.655   5.5828   84.993   5.4880 -1.338440 7.828523 
1 1 1   14  -10    7 o   52.071   4.7596   36.235   6.4007   43.289   9.3841   30.099   8.7527   56.436   6.4849   46.627   7.4380 9.808666 9.868009 
1 1 1   14  -10    8 o   99.240   3.7678  129.920   9.7650  126.210   13.801  133.641   13.819   97.126   5.4631  100.019   5.3094 -2.892654 7.618144 
1 1 1   14  -10    9 o   28.380   7.0929   11.346   5.2423   7.7758   7.2221   15.321   7.6214   24.957   8.8470   32.703   8.7515 -7.746223 12.44416 
1 1 1   14  -10   10 o  184.158   3.8829  448.695   18.674  441.541   26.304  455.964   26.515  181.453   5.5510  184.433   5.5050 -2.979736 7.817846 
1 1 1   14  -10   12 o   65.575   4.1482   57.451   7.0672   70.107   10.386   46.536   9.6444   71.831   5.5802   58.037   6.4735 13.79393 8.546670 
1 1 1   14  -10   13 o   37.987   5.6498   19.959   5.4341   29.793   8.1865   12.213   7.2657   45.937   7.0491   28.939   8.8177 16.99794 11.28906 
1 1 1   14  -10   14 o   77.686   3.9564   80.697   8.0001   74.425   11.080   87.529   11.564   73.607   5.8110   80.014   5.5686 -6.406548 8.048471 
1 1 1   14  -10   17 o   22.062   7.0209   7.0124   4.5533   3.8370   6.4850   10.100   6.3947   19.998   8.0632   25.928   8.3277 -5.929880 11.59158 
1 1 1   14  -10   18 o   53.573   4.3952   39.338   6.0950   33.317   8.2509   46.570   9.0426   47.743   6.8105   57.070   6.1652 -9.326458 9.186533 
1 1 1   14  -10   19 o   57.246   4.1421   44.838   6.1506   42.221   8.4013   47.861   9.0289   54.189   6.0394   57.684   6.0855 -3.494709 8.573634 
1 1 1   14  -10   20 o   21.615   6.8210   7.0032   4.3046   5.7428   5.8268   8.5175   6.3870   20.679   7.8412   23.598   8.3246 -2.918327 11.43609 
1 1 1   14  -10   21 o   21.803   6.6299   7.2665   4.1105   8.2172   5.3201   5.8584   6.4747   22.912   7.6114   20.854   8.1705 2.057936 11.16646 
1 1 1   14  -10   22 o   32.409   5.9170   15.708   4.8235   16.697   6.8516   14.736   6.7916   31.627   8.2199   29.509   8.4064 2.118145 11.75737 
1 1 1   14   -9    0 o   96.853   3.6544  123.359   9.2431  114.966   12.858  132.335   13.297   92.989   5.3168   99.851   5.1164 -6.862099 7.378693 
1 1 1   14   -9    1 o   21.576   7.4261   5.7549   5.0658   0.3791   7.2763   10.812   7.0571   19.306   8.2213   28.170   8.7092 -8.863209 11.97665 
1 1 1   14   -9    2 o   72.310   4.0784   69.090   7.6702   64.817   10.908   73.269   10.787   69.531   6.0682   74.089   5.6171 -4.558250 8.268849 
1 1 1   14   -9    3 o  130.129   3.6232  222.667   12.313  211.613   17.032  234.769   17.821  126.405   5.1595  133.154   5.1248 -6.748955 7.272143 
1 1 1   14   -9    4 o  197.681   3.8907  514.478   20.086  493.475   27.611  538.085   29.272  192.827   5.4830  201.303   5.5682 -8.476212 7.814594 
1 1 1   14   -9    5 o   54.745   4.6801   39.886   6.6267   47.761   9.7668   33.168   9.0208   59.493   6.3861   49.215   7.2346 10.27798 9.649965 
1 1 1   14   -9    6 o   68.732   4.1190   62.492   7.3593   70.095   10.792   55.884   10.061   72.378   5.7571   64.493   6.0444 7.884583 8.347392 
1 1 1   14   -9    7 o   24.847   7.2210   8.4902   4.9649   7.2738   6.8861   9.8071   7.1650   24.440   8.6414   27.107   8.8248 -2.667418 12.35118 
1 1 1   14   -9    8 o  102.978   3.7083  139.668   9.9727  130.886   13.764  149.374   14.470   99.097   5.3381  106.049   5.2248 -6.951576 7.469497 
1 1 1   14   -9    9 o  108.026   3.6704  153.759   10.355  147.197   14.424  160.735   14.873  105.203   5.2502  109.962   5.1793 -4.758202 7.374970 
1 1 1   14   -9   10 o  118.287   3.6703  184.513   11.338  171.528   15.663  198.808   16.433  113.451   5.2865  122.203   5.1493 -8.752182 7.379807 
1 1 1   14   -9   11 o  128.445   3.6692  217.844   12.308  229.871   17.949  207.170   16.909  131.190   5.2390  124.565   5.1979 6.624512 7.380075 
1 1 1   14   -9   12 o   55.184   4.4305   40.761   6.3312   38.531   9.0278   42.919   8.8814   52.830   6.6936   56.012   6.1743 -3.181625 9.106374 
1 1 1   14   -9   13 o   42.860   5.1388   25.002   5.6372   25.117   7.7811   24.875   8.1780   42.118   7.3411   41.716   7.7934 0.4023399 10.70650 
1 1 1   14   -9   14 o   28.641   6.8498   11.746   5.0544   12.678   7.0724   10.774   7.2260   29.442   8.6363   27.464   8.8558 1.977564 12.36971 
1 1 1   14   -9   15 o   46.050   4.8389   28.855   5.7323   35.299   8.5468   23.587   7.7282   50.123   6.6968   40.410   7.6022 9.713314 10.13116 
1 1 1   14   -9   18 o   43.439   4.5831   25.948   5.1207   23.779   7.0483   28.373   7.4519   40.305   6.9471   44.287   6.6485 -3.981922 9.615861 
1 1 1   14   -9   19 o   50.723   4.4810   35.404   5.8748   36.370   8.3938   34.475   8.2251   50.004   6.5882   48.622   6.6521 1.381752 9.362444 
1 1 1   14   -9   20 o   25.020   6.5952   9.4129   4.3704   11.096   6.0888   7.6245   6.2767   26.585   8.0658   22.865   8.2324 3.719454 11.52516 
1 1 1   14   -9   21 o   48.455   4.3253   32.579   5.4158   29.296   7.1253   37.070   8.3344   44.518   6.3050   49.921   6.5511 -5.402370 9.092271 
1 1 1   14   -9   22 o   33.708   5.8025   16.815   4.9237   24.764   7.0776   9.3602   6.8541   40.039   7.0249   24.038   8.6082 16.00117 11.11083 
1 1 1   14   -9   23 o   27.969   6.6147   12.154   4.7557   4.6061   6.5257   20.703   6.9450   19.663   8.0293   35.874   7.6468 -16.21091 11.08800 
1 1 1   14   -8    0 o   82.187   3.7402   88.780   8.0278   86.347   11.313   91.247   11.394   80.594   5.4062   82.889   5.2910 -2.295418 7.564569 
1 1 1   14   -8    1 o   56.600   4.3430   42.441   6.3705   44.474   9.2495   40.606   8.7869   57.517   6.2589   54.935   6.2352 2.581333 8.834640 
1 1 1   14   -8    2 o   90.805   3.5856  108.314   8.5028  118.938   12.287   98.551   11.779   94.765   4.9823   86.166   5.2596 8.598930 7.244752 
1 1 1   14   -8    3 o   61.159   4.1733   49.466   6.6257   52.880   9.4253   46.131   9.3160   62.884   5.8049   58.604   6.1802 4.279896 8.478871 
1 1 1   14   -8    4 o   12.098   5.6463  -4.1132   4.3929  -8.8002   5.9215   1.6235   6.5510   12.621   6.0769   19.307   7.9819 -6.685777 10.03189 
1 1 1   14   -8    5 o   23.429   7.2233   7.3638   4.8583   10.318   6.6333   3.9447   7.1356   27.541   8.4318   21.777   8.5634 5.764002 12.01781 
1 1 1   14   -8    6 o  109.388   3.6193  157.302   10.339  165.579   15.064  149.931   14.216  111.842   5.1576  106.438   5.1143 5.403954 7.263422 
1 1 1   14   -8    7 o   52.558   4.4901   36.713   6.1038   42.614   9.0337   31.755   8.2797   56.220   6.2592   48.302   6.7482 7.918514 9.204071 
1 1 1   14   -8    8 o   56.029   4.3958   41.675   6.3804   35.514   8.7316   48.735   9.3463   51.118   6.7022   60.209   6.0249 -9.091187 9.012125 
1 1 1   14   -8    9 o   58.145   4.3583   44.888   6.5698   38.105   9.1831   52.000   9.4029   52.896   6.8056   62.213   5.8564 -9.317036 8.978466 
1 1 1   14   -8   10 o   88.065   3.7678  102.196   8.6653  116.578   12.750   89.849   11.813   93.523   5.2412   81.963   5.5516 11.56000 7.634859 
1 1 1   14   -8   11 f   70.725   3.9518   66.244   7.2697   67.857   10.467   64.742   10.104   71.057   5.6885   69.420   5.6216 1.637123 7.997625 
1 1 1   14   -8   12 o   92.286   3.7296  112.482   8.9884  110.767   12.866  114.116   12.562   90.847   5.4483   92.311   5.2325 -1.463615 7.554008 
1 1 1   14   -8   13 o   20.952   6.8664   5.8292   4.3351   3.3488   5.7790   9.0210   6.5555   19.532   7.6982   25.697   8.4448 -6.165791 11.42705 
1 1 1   14   -8   14 o   58.758   4.2640   46.214   6.4985   44.275   9.0682   48.261   9.3174   56.733   6.2227   59.312   6.1024 -2.579258 8.715594 
1 1 1   14   -8   15 f   74.466   3.9301   73.995   7.6158   68.909   10.584   79.457   10.967   70.986   5.7588   76.382   5.5358 -5.396370 7.988012 
1 1 1   14   -8   16 o   44.280   7.2385   28.035   8.0812   28.035   8.0812   0.0000   0.0000   44.280   7.2385  ?   ?  0.000000 7.238525 
1 1 1   14   -8   18 o   44.710   5.4830   27.917   6.2679   33.516   8.2175   20.128   9.6922   48.322   6.6914   35.358   10.032 12.96397 12.05879 
1 1 1   14   -8   19 o   33.860   5.7055   16.360   4.8658   15.646   6.7797   17.119   6.9875   31.844   8.1257   33.347   8.1033 -1.503134 11.47566 
1 1 1   14   -8   20 o   62.765   3.9955   53.609   6.5151   50.446   8.8811   57.295   9.5869   59.590   5.7795   63.471   5.8495 -3.881222 8.223138 
1 1 1   14   -8   21 o   28.383   5.9738   11.888   4.2879   17.955   6.1870   6.2799   5.9481   34.299   7.1393   21.304   7.9554 12.99545 10.68922 
1 1 1   14   -8   22 o   34.651   5.3479   17.369   4.6837   17.000   6.7182   17.718   6.5331   32.428   7.9858   33.392   7.6552 -0.9632988 11.06234 
1 1 1   14   -8   23 o   42.839   4.8064   26.073   5.2845   32.989   7.7781   20.143   7.2020   46.731   6.5537   35.155   8.0217 11.57556 10.35855 
1 1 1   14   -7    0 o   75.098   3.6688   74.061   7.1951   75.640   10.467   72.647   9.9075   75.471   5.3449   73.998   5.1591 1.472908 7.428615 
1 1 1   14   -7    1 o   60.606   3.9609   48.481   6.2346   46.317   8.6713   50.797   8.9705   58.889   5.7102   61.715   5.6278 -2.825871 8.017344 
1 1 1   14   -7    2 o  112.971   3.4511  167.485   10.182  180.030   15.028  156.839   13.843  116.823   4.9257  109.054   4.8607 7.769531 6.920184 
1 1 1   14   -7    3 o   61.619   4.0071   50.125   6.4133   46.744   9.1774   53.352   8.9657   59.082   6.0326   63.289   5.4785 -4.207253 8.149044 
1 1 1   14   -7    4 o   90.802   3.5454  108.250   8.4073  106.776   11.939  109.700   11.841   89.778   5.1131   91.032   5.0001 -1.253204 7.151608 
1 1 1   14   -7    5 o   99.863   3.5287  130.942   9.2026  126.828   12.858  135.262   13.176   97.874   5.0478  101.219   4.9847 -3.345108 7.094221 
1 1 1   14   -7    6 o  126.679   3.5613  210.778   11.782  208.677   16.478  212.975   16.853  125.684   5.0203  126.954   5.0831 -1.269493 7.144302 
1 1 1   14   -7    7 o  109.709   3.5611  158.135   10.203  162.301   14.716  154.277   14.158  110.792   5.0860  108.036   5.0182 2.755737 7.144876 
1 1 1   14   -7    8 o   89.849   3.6007  106.111   8.4488  105.763   12.135  106.438   11.770   89.230   5.2304   89.566   5.0527 -0.3356628 7.272308 
1 1 1   14   -7    9 o   86.970   3.7109   99.492   8.4284  102.879   12.126   96.327   11.723   87.951   5.3041   85.096   5.3016 2.855751 7.499410 
1 1 1   14   -7   10 o   75.429   3.9086   75.150   7.6729   80.622   11.296   70.462   10.455   77.676   5.6061   72.606   5.5561 5.070068 7.892955 
1 1 1   14   -7   11 o   69.511   3.9766   63.932   7.1888   58.186   10.076   69.888   10.259   65.770   5.9302   72.274   5.4762 -6.504868 8.071958 
1 1 1   14   -7   12 f  138.403   3.6738  252.570   13.279  272.827   19.711  235.739   17.967  143.113   5.2740  133.082   5.1697 10.03082 7.385165 
1 1 1   14   -7   13 o   62.868   4.1303   52.574   6.7435   54.518   9.4535   50.559   9.6222   63.484   5.7649   60.982   6.1248 2.502499 8.411119 
1 1 1   14   -7   14 o   75.505   3.9200   75.788   7.7030   88.561   11.453   65.235   10.409   80.986   5.4467   69.296   5.8055 11.68968 7.960556 
1 1 1   14   -7   15 o   16.308   6.4252   2.2643   4.0242   1.4552   5.2153   3.4549   6.3265   17.128   7.1047   20.088   8.0109 -2.959682 10.70755 
1 1 1   14   -7   16 o   57.205   4.2650   43.957   6.3258   54.840   9.6522   35.763   8.3752   63.153   5.9216   50.636   6.4823 12.51725 8.779829 
1 1 1   14   -7   19 o   64.050   4.0584   55.547   6.7533   63.404   9.8638   48.614   9.2656   67.345   5.6610   58.574   6.1490 8.771133 8.358035 
1 1 1   14   -7   20 o   72.348   3.9143   70.937   7.3681   63.902   10.031   79.182   10.859   67.240   5.7681   75.069   5.5787 -7.828461 8.024509 
1 1 1   14   -7   21 o   12.457   5.5755  -1.0278   3.7308   3.4484   5.4014  -5.1117   5.1592   18.383   7.3774   12.435   5.8998 5.948023 9.446362 
1 1 1   14   -7   22 o   20.719   6.7364   6.3977   4.1756   4.1554   5.8145   8.7856   6.0003   19.125   7.6617   23.706   8.0841 -4.580919 11.13801 
1 1 1   14   -7   23 o   45.150   4.7318   28.811   5.4963   36.791   8.2353   22.401   7.3807   49.479   6.5331   37.422   7.8048 12.05661 10.17828 
1 1 1   14   -6    0 o  152.608   3.5373  305.613   14.098  304.644   20.083  306.554   19.794  151.974   5.0602  152.476   4.9709 -0.5024414 7.093347 
1 1 1   14   -6    1 o  148.124   3.4795  287.861   13.460  296.105   19.459  280.298   18.637  149.859   4.9722  145.827   4.8939 4.032745 6.976568 
1 1 1   14   -6    2 o  102.463   3.4431  137.729   9.2131  140.747   13.194  134.857   12.871  103.336   4.8890  101.154   4.8723 2.182182 6.902299 
1 1 1   14   -6    3 o  130.702   3.4633  224.127   11.822  226.265   16.751  222.005   16.686  131.015   4.8957  129.769   4.9236 1.246185 6.943320 
1 1 1   14   -6    4 o   38.886   5.0439   20.268   5.0015   18.126   7.0197   22.477   7.1279   36.182   7.6672   40.553   6.9824 -4.370388 10.37012 
1 1 1   14   -6    5 o   19.283   6.8393   4.3148   4.3167   6.8552   6.3013   2.0684   5.9255   23.764   8.2764   18.915   7.6790 4.848816 11.29008 
1 1 1   14   -6    6 o   20.719   6.9357   5.4076   4.4158   7.5161   6.4290   3.5246   6.0756   24.518   8.3679   20.340   7.9297 4.177925 11.52836 
1 1 1   14   -6    7 o   85.866   3.6040   96.832   8.0816  110.298   12.341   86.721   10.693   91.215   5.2023   80.874   5.0890 10.34103 7.277485 
1 1 1   14   -6    8 o  110.945   3.4839  161.649   10.094  154.094   14.114  169.559   14.442  107.994   5.0045  113.316   4.8802 -5.322479 6.990117 
1 1 1   14   -6    9 o   32.799   5.7656   14.680   4.7583   14.166   6.9619   15.131   6.5185   31.812   8.2946   32.921   7.7164 -1.109226 11.32882 
1 1 1   14   -6   10 o  128.163   3.5882  215.950   12.010  228.526   17.767  205.368   16.297  131.359   5.1792  124.582   5.0090 6.776855 7.205161 
1 1 1   14   -6   11 f  129.200   3.6084  219.637   12.175  207.623   17.097  231.999   17.342  125.093   5.2336  132.317   5.0187 -7.224030 7.251056 
1 1 1   14   -6   12 o   21.522   7.0922   6.0219   4.6226   17.105   7.1367  -1.9886   6.0674   34.815   8.0153   16.091   7.1628 18.72357 10.74943 
1 1 1   14   -6   13 o   34.334   5.9226   16.219   5.1186   9.9572   7.0208   23.323   7.4785   27.031   8.7305   40.901   7.2676 -13.87023 11.35956 
1 1 1   14   -6   14 o   87.467   3.6463  101.119   8.3288   95.221   11.455  107.733   12.131   84.190   5.2361   89.581   5.2081 -5.391922 7.385162 
1 1 1   14   -6   15 o   15.612   6.3508   1.5141   4.0629   3.0082   5.5709  -0.1837   5.9383   18.947   7.5295   16.896   7.3136 2.051451 10.49679 
1 1 1   14   -6   16 o   28.831   6.1309   11.736   4.4741   15.482   6.4884   8.3403   6.1778   32.671   7.7261   24.623   8.2030 8.047827 11.26866 
1 1 1   14   -6   19 o   19.254   6.4748   5.0491   3.8486   6.8679   5.4330   3.2173   5.4525   22.231   7.6882   18.569   7.4264 3.661303 10.68929 
1 1 1   14   -6   20 o   55.842   4.1795   42.485   6.0508   42.687   8.3638   42.264   8.7647   54.851   5.9334   54.311   6.2962 0.5393410 8.651448 
1 1 1   14   -6   21 o   12.031   5.4263  -1.3422   3.6099   3.9008   5.3669  -5.6741   4.8783   18.831   7.4197   11.765   5.6250 7.066033 9.310881 
1 1 1   14   -6   22 o   41.600   4.7872   24.332   5.1060   28.559   7.5673   20.798   6.9182   43.581   6.8770   36.631   7.4848 6.949898 10.16443 
1 1 1   14   -5    0 o  115.211   3.4007  174.070   10.232  185.295   15.048  164.419   13.954  118.602   4.8584  111.736   4.7819 6.865379 6.816992 
1 1 1   14   -5    1 o  102.414   3.4503  137.566   9.2282  128.075   12.833  147.730   13.280   98.454   5.0075  105.911   4.8014 -7.456947 6.937472 
1 1 1   14   -5    2 o   27.394   6.4168   10.341   4.5100   13.383   6.6285   7.7195   6.1542   31.065   8.0904   24.603   8.1869 6.461582 11.51003 
1 1 1   14   -5    3 o   63.726   3.7739   53.495   6.2527   59.301   9.0250   48.136   8.6709   66.854   5.2104   60.114   5.5872 6.739708 7.639644 
1 1 1   14   -5    4 o   86.911   3.5037   99.090   7.9524  100.543   11.196   97.611   11.297   87.212   4.9361   85.900   5.0583 1.312164 7.067676 
1 1 1   14   -5    5 f  172.592   3.6196  390.926   16.315  382.819   22.730  399.541   23.431  170.368   5.1087  174.033   5.1555 -3.665359 7.257957 
1 1 1   14   -5    6 o   27.558   6.3457   10.469   4.4726   10.559   6.5631   10.390   6.1114   27.876   8.3554   27.565   8.0116 0.3104038 11.57580 
1 1 1   14   -5    7 o   84.619   3.6421   94.013   8.0484   83.759   10.997  105.840   11.810   79.450   5.3312   89.413   5.0788 -9.963219 7.363160 
1 1 1   14   -5    8 o   21.878   6.9511   6.2877   4.4646   6.8929   6.2141   5.6420   6.4186   23.717   8.2212   22.630   8.2981 1.086163 11.68104 
1 1 1   14   -5    9 o  164.835   3.6427  357.013   15.681  349.778   22.252  364.151   22.101  162.613   5.2398  165.977   5.0988 -3.363983 7.311110 
1 1 1   14   -5   10 o  114.217   3.5490  171.411   10.586  188.333   15.764  157.513   14.287  119.339   5.0581  109.150   5.0120 10.18814 7.120693 
1 1 1   14   -5   11 o  144.452   3.6022  274.412   13.589  267.678   19.011  281.446   19.431  142.156   5.1209  145.773   5.1042 -3.616745 7.230216 
1 1 1   14   -5   12 o  108.670   3.5560  155.389   10.092  131.297   13.307  188.007   15.483   99.349   5.1464  119.095   4.9781 -19.74635 7.160081 
1 1 1   14   -5   13 o   94.707   3.5839  118.179   8.8639  118.992   12.629  117.390   12.444   94.453   5.1391   93.829   5.0976 0.6237717 7.238502 
1 1 1   14   -5   14 o   30.517   6.0734   12.947   4.6701   4.6265   6.3707   22.612   6.8659   21.348   8.1740   40.358   6.7531 -19.00971 10.60279 
1 1 1   14   -5   15 o   34.393   5.3968   16.244   4.6877   16.677   6.4206   15.750   6.8601   34.216   7.4007   33.055   8.0270 1.160297 10.91806 
1 1 1   14   -5   16 o   55.409   4.2110   41.131   6.0478   41.176   8.4216   41.083   8.6906   54.748   5.9878   54.587   6.2067 0.1615944 8.624211 
1 1 1   14   -5   19 o   41.831   4.8397   24.095   5.1894   22.167   7.1344   26.262   7.5622   38.884   7.2937   42.543   7.0537 -3.659279 10.14657 
1 1 1   14   -5   20 o   15.389   6.2431   1.8176   3.9137   2.0666   5.4334   1.5491   5.6421   17.468   7.2492   17.294   7.2960 0.1734848 10.28507 
1 1 1   14   -5   21 o   17.184   6.4719   3.4896   3.9528   0.1624   5.2239   7.9464   6.0461   15.641   6.8146   23.288   8.1072 -7.647085 10.59084 
1 1 1   14   -5   22 o   14.962   6.2371   1.4020   4.0479   7.1816   6.0072  -3.4052   5.4785   22.201   8.0448   13.688   6.3606 8.512663 10.25553 
1 1 1   14   -5   23 o   29.014   6.1586   12.641   4.5221   10.124   6.3524   15.227   6.4388   25.009   8.3175   30.666   7.9677 -5.656311 11.51803 
1 1 1   14   -4    0 o   67.396   3.6728   59.772   6.4399   64.108   9.2236   55.647   8.9956   69.561   5.1132   64.732   5.3697 4.828842 7.414792 
1 1 1   14   -4    1 f   41.156   4.5686   22.550   4.8275   23.822   6.6575   21.140   7.0105   41.979   6.2645   39.313   7.0892 2.666260 9.460463 
1 1 1   14   -4    2 o   81.577   3.4415   87.263   7.3318   92.727   10.568   82.192   10.180   83.782   4.8508   78.839   4.9700 4.942749 6.944829 
1 1 1   14   -4    3 o  145.053   3.4409  275.906   13.035  261.213   17.816  292.826   19.120  140.846   4.8438  149.108   4.9101 -8.262299 6.897164 
1 1 1   14   -4    4 o   82.788   3.5210   89.899   7.6126   83.623   10.445   97.011   11.118   79.500   5.0570   85.665   4.9915 -6.164680 7.105543 
1 1 1   14   -4    5 o   83.125   3.5266   90.640   7.6557   84.450   10.689   97.159   10.970   79.869   5.1522   85.741   4.9197 -5.871445 7.123833 
1 1 1   14   -4    6 o   60.258   4.0021   47.906   6.2621   55.360   9.3415   41.822   8.4391   64.497   5.6016   55.938   5.8642 8.559574 8.109676 
1 1 1   14   -4    7 o  114.123   3.4448  170.857   10.267  190.977   15.290  154.337   13.855  120.377   4.8636  108.207   4.9028 12.17004 6.905974 
1 1 1   14   -4    8 o  120.853   3.5002  191.687   11.047  193.793   16.087  189.808   15.197  121.173   5.0836  119.978   4.8502 1.194885 7.026173 
1 1 1   14   -4    9 o   18.581   6.7135   3.8650   4.1790   0.2228   6.1984   6.9005   5.6586   17.838   7.5918   23.343   7.8511 -5.505028 10.92133 
1 1 1   14   -4   10 o  100.143   3.5010  131.717   9.1560  134.109   13.078  129.419   12.823  100.750   4.9706   98.849   4.9833 1.900703 7.038438 
1 1 1   14   -4   11 o  106.162   3.5102  148.106   9.7319  147.787   13.910  148.412   13.621  105.692   5.0394  105.947   4.9229 -0.2546158 7.044871 
1 1 1   14   -4   12 o  188.938   3.8185  470.065   18.841  479.216   27.165  461.582   26.154  189.929   5.4768  186.462   5.3710 3.466293 7.670976 
1 1 1   14   -4   13 o   61.297   4.0430   49.804   6.4356   52.611   9.2531   47.173   8.9569   62.551   5.7280   59.158   5.8753 3.392700 8.205470 
1 1 1   14   -4   14 o   86.337   3.6246   98.354   8.1723  103.580   11.789   93.518   11.339   87.995   5.1525   83.570   5.2217 4.424782 7.335818 
1 1 1   14   -4   15 o   81.117   3.6913   87.047   7.8197   83.772   10.729   90.759   11.421   78.902   5.2364   82.083   5.3575 -3.181129 7.491488 
1 1 1   14   -4   16 o   54.906   4.1508   40.333   5.9078   40.526   8.3920   40.142   8.3182   54.337   6.0148   54.087   5.9895 0.2497902 8.488317 
1 1 1   14   -4   19 o   45.362   4.6468   28.148   5.4271   30.174   7.6286   26.072   7.7224   46.016   6.5313   42.323   7.2474 3.693161 9.756191 
1 1 1   14   -4   20 o   21.545   6.7192   6.6903   4.1903   7.1839   5.9711   6.2114   5.8819   22.700   8.0446   21.667   7.9437 1.032858 11.30569 
1 1 1   14   -4   21 o   13.965   5.9368   0.6011   3.7825   5.4911   5.8093  -2.9977   4.9837   20.748   7.8385   13.305   6.1416 7.443830 9.957955 
1 1 1   14   -4   22 o   29.038   6.3287   12.573   4.6637   10.312   6.4899   14.987   6.7064   25.548   8.4028   30.606   8.2175 -5.057589 11.75304 
1 1 1   14   -4   23 f   16.657   6.4933   3.1445   4.0737   9.1777   5.7678  -2.8607   5.7543   24.076   7.9216   14.250   6.5853 9.826204 10.30141 
1 1 1   14   -4   24 f   23.252   6.7390   8.3680   4.3294   6.8657   6.1781   9.8176   6.0688   21.611   8.1004   24.619   8.1270 -3.008163 11.47450 
1 1 1   14   -3    0 o  197.219   5.2218  512.643   26.894  512.643   26.894   0.0000   0.0000  197.219   5.2218  ?   ?  0.000000 5.221768 
1 1 1   14   -3    1 o   42.957   4.4650   24.517   4.9358   25.439   6.9756   23.592   6.9849   43.403   6.3413   41.699   6.6365 1.703285 9.179082 
1 1 1   14   -3    2 o   33.560   5.3116   15.203   4.5003   12.852   6.2304   17.767   6.5073   30.480   7.7960   35.959   7.1809 -5.479015 10.59920 
1 1 1   14   -3    3 o   74.191   3.5213   72.181   6.8225   81.406   9.9821   64.095   9.3461   78.484   4.8946   69.551   5.1828 8.933411 7.128695 
1 1 1   14   -3    4 f   98.297   3.3908  126.675   8.7044  129.552   12.458  123.930   12.167   99.205   4.8086   97.030   4.8015 2.175247 6.795427 
1 1 1   14   -3    5 o  122.343   3.4226  196.263   10.935  203.926   15.725  189.088   15.217  124.451   4.8385  119.832   4.8624 4.618080 6.859605 
1 1 1   14   -3    6 o  133.229   3.4077  232.754   11.856  245.751   17.406  221.504   16.194  136.596   4.8796  129.704   4.7809 6.891296 6.831318 
1 1 1   14   -3    7 o  149.192   3.4875  291.978   13.588  312.479   20.098  274.717   18.442  153.971   4.9983  144.396   4.8904 9.574051 6.992841 
1 1 1   14   -3    8 o  126.096   3.4379  208.603   11.321  225.605   16.773  194.376   15.343  130.814   4.9098  121.440   4.8380 9.374062 6.892896 
1 1 1   14   -3    9 o  122.672   3.4398  197.498   11.020  200.759   15.933  194.507   15.258  123.347   4.9461  121.445   4.8107 1.901718 6.899812 
1 1 1   14   -3   10 o  141.937   3.5228  264.575   13.058  256.222   18.306  273.228   18.632  139.263   5.0335  143.835   4.9602 -4.571304 7.066839 
1 1 1   14   -3   11 o   74.987   3.7331   73.934   7.3106   73.438   10.457   74.409   10.224   74.260   5.4300   74.795   5.2678 -0.5346603 7.565351 
1 1 1   14   -3   12 o   93.753   3.6082  115.610   8.8344  115.702   12.500  115.519   12.488   93.305   5.1497   93.231   5.1489 0.7347870E-01 7.282221 
1 1 1   14   -3   13 o   65.428   3.8849   56.632   6.6082   59.671   9.3465   53.595   9.3443   66.770   5.4065   63.162   5.7272 3.608234 7.875978 
1 1 1   14   -3   14 o   36.220   5.3138   17.846   4.8768   21.195   6.9558   14.609   6.8394   39.000   7.0907   32.037   8.1540 6.962326 10.80583 
1 1 1   14   -3   15 o  109.666   3.5490  158.893   10.164  165.552   14.534  152.519   14.220  111.303   5.0001  106.783   5.0993 4.520103 7.141733 
1 1 1   14   -3   16 o   83.617   3.6122   92.589   7.8879   85.227   10.764  101.127   11.593   79.469   5.2154   86.627   5.1475 -7.157387 7.327826 
1 1 1   14   -3   19 o   48.451   4.3805   31.905   5.4827   34.101   7.6180   29.546   7.8969   49.263   6.0485   45.351   6.8840 3.912102 9.163691 
1 1 1   14   -3   20 o   28.657   5.9310   11.836   4.2924   17.045   6.1139   6.7723   6.0278   33.927   7.1272   22.324   8.0633 11.60246 10.76170 
1 1 1   14   -3   21 o   59.311   4.0137   47.813   6.1804   49.414   8.8018   46.256   8.6802   59.091   5.7776   57.056   5.9112 2.034870 8.265753 
1 1 1   14   -3   22 o   79.933   5.6126   90.818   11.642   0.0000   0.0000   90.818   11.642  ?   ?    79.933   5.6126 0.000000 5.612614 
1 1 1   14   -3   23 o   39.753   5.0696   22.520   5.1432   14.362   6.8958   32.748   7.7212   29.469   8.4945   46.889   6.4786 -17.42025 10.68308 
1 1 1   14   -3   24 o   18.175   6.5402   4.5620   3.9611   5.0696   5.5553   4.0372   5.6494   19.647   7.6040   18.773   7.5410 0.8747272 10.70925 
1 1 1   14   -2    0 o   83.526   3.3883   91.446   7.3908   90.966   10.483   91.920   10.421   83.001   4.8577   83.446   4.8023 -0.4457474 6.830731 
1 1 1   14   -2    1 o  203.756   3.7480  544.647   19.944  579.494   29.628  515.776   26.968  209.645   5.4116  197.850   5.2194 11.79457 7.518467 
1 1 1   14   -2    2 o  116.403   3.3727  177.600   10.253  165.899   14.116  190.665   14.916  112.282   4.8140  120.385   4.7443 -8.103157 6.758945 
1 1 1   14   -2    3 o   71.770   3.4851   67.535   6.5321   68.805   9.3316   66.316   9.1466   72.120   4.9852   70.799   4.9787 1.321388 7.045509 
1 1 1   14   -2    4 o   84.246   3.4784   93.057   7.6529  100.411   11.157   86.522   10.517   87.197   4.9194   80.906   5.0023 6.291161 7.015948 
1 1 1   14   -2    5 o  146.536   3.4738  281.563   13.294  281.970   18.846  281.160   18.755  146.331   4.9316  146.125   4.9146 0.2058868 6.962312 
1 1 1   14   -2    6 o   55.843   4.0041   41.158   5.8006   40.751   8.2178   41.562   8.1888   55.246   5.7815   55.817   5.6976 -0.5702744 8.117167 
1 1 1   14   -2    7 o   59.888   3.7657   47.259   5.8595   66.622   9.0759   33.420   7.6728   70.947   4.9291   49.916   6.0065 21.03039 7.770094 
1 1 1   14   -2    8 o   76.633   3.5992   77.070   7.2031   80.937   10.409   73.517   9.9783   78.167   5.1273   74.475   5.1623 3.692230 7.275898 
1 1 1   14   -2    9 o  141.223   3.4597  261.730   12.759  264.383   18.283  259.211   17.815  141.567   4.9454  140.199   4.8657 1.368546 6.937694 
1 1 1   14   -2   10 o   61.014   5.5215   49.668   8.7026   0.0000   0.0000   49.668   8.7026  ?   ?    61.014   5.5215 0.000000 5.521474 
1 1 1   14   -2   11 o  115.496   3.5010  175.221   10.560  176.148   14.874  174.279   14.994  115.463   4.9328  114.830   4.9999 0.6326981 7.023601 
1 1 1   14   -2   12 o   34.539   5.4531   16.197   4.7554   14.207   6.3802   18.685   7.1327   31.849   7.7455   36.592   7.7074 -4.743238 10.92691 
1 1 1   14   -2   13 o  126.953   3.5024  212.080   11.612  206.452   16.226  217.988   16.624  124.769   4.9798  128.213   4.9650 -3.444351 7.032022 
1 1 1   14   -2   14 o   13.936   5.8625   0.4368   3.6260  -0.3918   4.9939   1.3607   5.2735   15.497   6.7075   17.297   7.1569 -1.799570 9.808742 
1 1 1   14   -2   15 o   72.304   3.7415   69.327   7.0406   70.184   9.9394   68.464   9.9745   72.197   5.3089   71.266   5.3995 0.9312210 7.572259 
1 1 1   14   -2   16 o   18.437   6.4800   4.1874   3.8670   3.0718   5.2688   5.4899   5.6933   18.661   7.3520   21.443   7.8224 -2.781759 10.73506 
1 1 1   14   -2   18 f   66.537   3.9493   59.316   6.8317   63.812   9.6931   54.879   9.6300   68.233   5.4861   63.001   5.9226 5.231613 8.073091 
1 1 1   14   -2   19 o   57.770   4.1735   45.105   6.2542   45.394   8.8966   44.822   8.7938   56.905   6.0808   56.563   6.0468 0.3413734 8.575557 
1 1 1   14   -2   20 o   52.620   4.2391   37.678   5.7759   34.767   7.9445   40.941   8.4123   49.357   6.3078   53.747   6.1014 -4.390228 8.775823 
1 1 1   14   -2   21 o   38.981   5.0161   21.257   4.9878   29.799   7.2866   13.726   6.8421   45.438   6.3110   29.565   8.4430 15.87322 10.54096 
1 1 1   14   -2   22 o   60.798   4.0532   50.590   6.3986   57.234   9.4292   44.920   8.7112   63.237   5.7733   55.710   6.0866 7.526962 8.389150 
1 1 1   14   -2   23 o   40.114   7.6360   25.181   7.7071   0.0000   0.0000   25.181   7.7071  ?   ?    40.114   7.6360 0.000000 7.635955 
1 1 1   14   -1    0 f   55.502   3.8055   40.601   5.4826   33.972   7.5142   48.147   8.0173   50.406   5.8150   60.249   5.1448 -9.843109 7.764206 
1 1 1   14   -1    1 o   26.251   6.2546   9.4735   4.2268   11.266   6.0800   7.7973   5.8801   28.636   7.8816   24.567   7.9943 4.069561 11.22626 
1 1 1   14   -1    2 o   76.565   3.4313   76.843   6.8610   75.602   9.6677   78.101   9.7384   75.635   4.9213   76.889   4.8751 -1.253319 6.927151 
1 1 1   14   -1    3 o  130.043   3.3470  221.641   11.367  229.520   16.353  214.275   15.812  132.089   4.7405  127.626   4.7440 4.462959 6.706565 
1 1 1   14   -1    4 o   35.298   5.0080   16.724   4.4870   12.786   6.2213   20.994   6.4778   30.412   7.7966   39.314   6.5390 -8.902025 10.17575 
1 1 1   14   -1    5 o   76.107   3.5024   75.952   6.9612   72.817   9.8319   79.104   9.8575   74.175   5.1067   77.364   4.9044 -3.188889 7.080377 
1 1 1   14   -1    6 o  146.725   3.4353  282.269   13.163  275.272   18.510  289.429   18.723  144.587   4.9020  148.275   4.8352 -3.688156 6.885417 
1 1 1   14   -1    7 o  134.903   3.3824  238.619   11.916  231.019   16.553  246.794   17.168  132.464   4.7850  136.908   4.8017 -4.444107 6.778852 
1 1 1   14   -1    8 o  131.156   3.4201  225.628   11.715  232.464   16.829  219.203   16.317  132.826   4.8516  128.984   4.8439 3.842163 6.855750 
1 1 1   14   -1    9 o   99.778   3.4466  130.639   8.9808  126.974   12.569  134.463   12.837   98.121   4.9051  100.981   4.8677 -2.859955 6.910430 
1 1 1   14   -1   10 o  106.350   3.4282  148.468   9.5214  140.730   13.183  156.906   13.767  103.261   4.8885  109.047   4.8342 -5.786125 6.875082 
1 1 1   14   -1   11 o   68.352   3.7671   61.608   6.6984   63.912   9.6220   59.441   9.3305   69.281   5.3598   66.791   5.3953 2.490547 7.605079 
1 1 1   14   -1   12 o  137.150   3.5277  247.291   12.635  247.271   17.994  247.310   17.746  136.662   5.0419  136.699   4.9709 -0.3710938E-01 7.080302 
1 1 1   14   -1   13 o   66.355   3.8005   58.202   6.5584   63.098   9.3809   53.522   9.1724   68.722   5.2671   63.159   5.6197 5.563095 7.702178 
1 1 1   14   -1   14 o   72.293   3.7149   69.139   6.9899   72.953   10.075   65.599   9.7061   73.792   5.2623   69.923   5.3561 3.869095 7.508595 
1 1 1   14   -1   15 o   66.313   3.8222   58.385   6.5912   49.440   9.0032   68.718   9.6758   60.349   5.7834   71.466   5.2204 -11.11726 7.791088 
1 1 1   14   -1   16 o   36.699   5.2297   18.433   4.8704   23.830   7.0955   13.625   6.6973   41.227   6.8294   30.658   8.2036 10.56849 10.67432 
1 1 1   14   -1   18 o   31.961   5.4890   14.272   4.4164   13.235   5.8558   15.640   6.7258   30.054   7.4882   32.512   7.9806 -2.458338 10.94364 
1 1 1   14   -1   19 o   58.598   5.9777   48.035   9.0196   0.0000   0.0000   48.035   9.0196  ?   ?    58.598   5.9777 0.000000 5.977663 
1 1 1   14   -1   20 o   57.125   4.0853   44.262   6.0543   54.377   9.0414   36.040   8.1517   62.353   5.6126   50.206   6.3599 12.14767 8.482302 
1 1 1   14   -1   21 o   21.433   6.5447   6.7120   3.9994   4.1265   5.3501   9.9868   6.0212   19.106   7.4433   25.550   8.0677 -6.444061 10.97677 
1 1 1   14   -1   22 o   18.463   6.4809   4.6797   3.8675   0.9363   5.2027   9.3029   5.7819   16.045   6.8952   24.476   7.9247 -8.430531 10.50444 
1 1 1   14   -1   23 o   44.680   4.8961   28.224   5.6193   33.612   8.5087   24.056   7.4835   46.898   7.1756   39.232   7.5784 7.665184 10.43654 
1 1 1   14    0    0 o   83.077   3.4316   90.462   7.4451   76.542   10.048  107.412   11.087   76.081   5.0862   90.254   4.7203 -14.17275 6.939103 
1 1 1   14    0    1 o  109.072   3.2959  155.886   9.3881  156.939   13.344  154.853   13.211  109.248   4.6770  108.522   4.6615 0.7261200 6.603302 
1 1 1   14    0    2 o   93.698   3.3316  115.049   8.1522  111.286   11.456  118.910   11.604   91.855   4.7922   95.093   4.6725 -3.237968 6.693095 
1 1 1   14    0    3 o   56.743   3.7896   42.426   5.5834   39.723   7.7011   45.421   8.1068   54.623   5.4722   58.464   5.3697 -3.840916 7.666693 
1 1 1   14    0    4 o   44.287   4.3593   26.015   4.9765   33.445   7.2576   19.422   6.8368   50.038   5.6531   37.640   7.2178 12.39734 9.168089 
1 1 1   14    0    5 o  163.775   3.5079  351.694   15.003  347.294   21.104  356.190   21.333  162.406   4.9759  164.475   4.9666 -2.069382 7.030468 
1 1 1   14    0    6 o   91.921   3.3921  110.772   8.1428  106.891   11.422  114.782   11.612   89.976   4.8791   93.267   4.7835 -3.291161 6.832828 
1 1 1   14    0    7 o  153.684   3.4450  309.728   13.827  323.676   20.247  297.539   18.927  156.751   4.9459  150.322   4.8214 6.429398 6.907083 
1 1 1   14    0    8 o  137.225   3.4127  246.987   12.230  251.617   17.567  242.632   17.036  138.186   4.8679  135.711   4.8069 2.474319 6.841250 
1 1 1   14    0    9 o   18.334   6.6221   3.7517   4.0655   8.1724   5.9535  -0.1111   5.5652   24.959   8.0372   16.708   7.1542 8.250698 10.76010 
1 1 1   14    0   10 o   73.147   3.6410   70.282   6.9552   61.103   9.4435   81.164   10.282   67.761   5.3808   78.232   5.0599 -10.47173 7.386172 
1 1 1   14    0   11 f   61.881   3.8995   50.571   6.2696   46.168   8.6007   55.564   9.1587   58.737   5.6778   64.533   5.4865 -5.796333 7.895526 
1 1 1   14    0   12 o   90.741   3.5655  108.274   8.4492  110.681   12.097  105.981   11.806   91.275   5.0952   89.314   5.0828 1.961143 7.196940 
1 1 1   14    0   13 f   37.393   5.3390   18.946   5.0657   12.226   6.8626   26.991   7.5087   29.531   8.4630   44.378   6.6866 -14.84700 10.78573 
1 1 1   14    0   14 o   42.640   4.7298   24.440   5.1782   15.709   6.9863   35.084   7.7137   33.201   8.1240   50.821   5.9231 -17.62028 10.05398 
1 1 1   14    0   15 o   38.411   5.1608   20.077   5.0458   24.162   7.0448   15.773   7.2306   41.679   6.6992   33.052   8.3685 8.626461 10.71970 
1 1 1   14    0   17 o   84.161   4.1606   94.537   9.1445  103.009   11.675   81.090   14.709   87.215   5.1487   75.811   7.5291 11.40357 9.121217 
1 1 1   14    0   18 o   32.518   5.5573   14.804   4.5498   26.712   6.7103   4.6717   6.1900   43.682   6.0442   20.765   8.0295 22.91667 10.05011 
1 1 1   14    0   19 o   32.234   7.4950   15.436   6.1899   15.436   6.1899   0.0000   0.0000   32.234   7.4950  ?   ?  0.000000 7.495041 
1 1 1   14    0   20 o   70.624   3.8532   67.324   7.0797   64.230   9.7877   70.720   10.253   67.784   5.5787   71.158   5.5616 -3.373795 7.877402 
1 1 1   14    0   21 o   44.941   4.6340   27.961   5.3606   29.917   7.6994   26.121   7.4681   45.160   6.7343   41.922   7.0731 3.238403 9.766271 
1 1 1   14    0   22 o   50.769   4.3975   35.687   5.7729   37.135   8.1130   34.203   8.2162   50.350   6.3085   47.939   6.7497 2.411575 9.238799 
1 1 1   14    0   23 o   10.580   5.0451  -4.3123   3.8701  -1.4569   6.0315  -6.3108   5.0459   15.365   6.9644   11.638   5.6050 3.727142 8.939788 
1 1 1   14    1    0 f   87.478   3.3114  100.271   7.5650   99.788   10.734  100.749   10.663   86.982   4.7435   87.411   4.6882 -0.4291611 6.669366 
1 1 1   14    1    1 o  111.477   3.2581  162.818   9.4850  166.698   13.588  159.131   13.246  112.605   4.6206  110.022   4.6102 2.583763 6.527179 
1 1 1   14    1    2 o   95.257   3.2996  118.899   8.2082  114.969   11.437  123.074   11.788   93.386   4.7046   96.746   4.6655 -3.360802 6.625726 
1 1 1   14    1    3 o   97.635   3.3356  124.923   8.5050  127.716   12.055  122.155   12.001   98.547   4.6840   96.366   4.7689 2.181839 6.684443 
1 1 1   14    1    4 o  208.211   3.7725  568.737   20.513  576.520   29.430  561.383   28.607  209.121   5.3888  206.387   5.3076 2.734207 7.563737 
1 1 1   14    1    5 o   81.643   3.3835   87.374   7.2142   78.473   9.8291   97.769   10.622   77.056   4.9099   86.075   4.7435 -9.018929 6.827046 
1 1 1   14    1    6 o   95.998   3.3317  120.801   8.3527  121.995   11.883  119.634   11.744   96.284   4.7256   95.349   4.7162 0.9348831 6.676419 
1 1 1   14    1    7 o   98.676   3.3508  127.664   8.6350  116.441   11.904  140.129   12.545   93.903   4.8709  103.185   4.6553 -9.282310 6.737767 
1 1 1   14    1    8 o   71.868   3.5715   67.781   6.7032   61.816   9.2546   74.363   9.7222   68.246   5.2325   74.937   4.9965 -6.691757 7.234932 
1 1 1   14    1    9 o  144.912   3.4798  275.618   13.169  264.453   18.094  288.195   19.203  141.591   4.8932  147.786   4.9757 -6.194153 6.978601 
1 1 1   14    1   10 o  103.743   3.4753  141.306   9.4155  125.051   12.600  161.859   14.168   97.191   4.9811  110.733   4.8995 -13.54187 6.986827 
1 1 1   14    1   11 o  107.868   3.4530  152.853   9.7270  156.056   14.113  149.954   13.425  108.641   4.9742  106.535   4.8253 2.106102 6.930128 
1 1 1   14    1   12 o   52.455   4.1875   36.513   5.6885   39.376   7.8947   33.422   8.2038   54.139   5.6679   49.608   6.4879 4.531136 8.614969 
1 1 1   14    1   13 o   60.056   3.9444   47.790   6.1519   61.235   9.1841   36.847   8.2855   67.662   5.2383   52.105   6.2114 15.55711 8.125353 
1 1 1   14    1   14 o   30.042   5.5416   12.441   4.1874   17.219   6.1117   8.2133   5.7488   35.068   6.9193   24.604   7.8952 10.46395 10.49817 
1 1 1   14    1   15 o   24.361   6.8527   8.3425   4.5427   15.662   6.6246   1.8454   6.2413   33.047   7.8012   18.803   7.7836 14.24409 11.02009 
1 1 1   14    1   17 o   29.462   5.7449   12.189   4.2614   14.456   5.7200   9.3603   6.3882   31.677   7.0912   25.699   8.3308 5.978382 10.94012 
1 1 1   14    1   18 o   21.762   6.4816   6.7316   3.9588   8.6284   5.3964   4.5213   5.8254   24.457   7.6248   20.274   7.8035 4.182793 10.91014 
1 1 1   14    1   19 o   18.259   6.4838   4.2659   3.8807   3.2312   5.3665   5.3999   5.6184   18.517   7.3801   20.807   7.7393 -2.290575 10.69408 
1 1 1   14    1   20 o   61.358   4.2236   51.244   6.7265   48.052   9.4723   54.492   9.5537   57.950   6.3639   62.060   5.9684 -4.109818 8.724723 
1 1 1   14    1   21 o   34.557   5.6276   17.131   4.9040   22.976   6.9054   11.185   6.9654   39.255   6.9922   26.654   8.7022 12.60114 11.16334 
1 1 1   14    1   22 o   25.133   6.5122   9.5774   4.3091   4.4652   5.5550   17.301   6.8280   19.283   7.5642   32.942   8.0136 -13.65919 11.01979 
1 1 1   14    1   23 o   16.382   6.5361   2.7577   4.2134  -4.8182   5.4981   13.537   6.5584   12.945   6.1269   28.713   8.2863 -15.76759 10.30540 
1 1 1   14    2    0 o  100.374   3.2519  131.998   8.5242  141.599   12.307  123.144   11.818  103.796   4.5401   96.777   4.6761 7.019211 6.517546 
1 1 1   14    2    1 o  169.310   3.4761  375.753   15.370  359.865   21.219  393.292   22.294  165.375   4.9131  172.878   4.9379 -7.503433 6.965723 
1 1 1   14    2    2 f  108.523   3.2671  154.314   9.2595  142.590   12.756  167.372   13.462  104.130   4.6907  112.837   4.5685 -8.706848 6.547847 
1 1 1   14    2    3 o  100.649   3.2818  132.742   8.6261  128.724   12.272  136.666   12.128   98.925   4.7501  101.961   4.5547 -3.035934 6.580937 
1 1 1   14    2    4 o  187.579   3.6375  461.470   17.819  510.816   27.238  424.549   23.560  196.870   5.2978  179.561   5.0243 17.30823 7.301418 
1 1 1   14    2    5 o  165.158   3.4914  357.657   15.059  368.377   21.808  347.887   20.820  167.253   4.9928  162.559   4.9043 4.693771 6.998564 
1 1 1   14    2    6 o   98.283   3.3588  126.632   8.6211  126.941   12.386  126.342   12.007   98.195   4.8299   97.986   4.6923 0.2095490 6.733917 
1 1 1   14    2    7 o  103.266   4.6926  140.394   12.655   0.0000   0.0000  140.394   12.655  ?   ?   103.266   4.6926 0.000000 4.692558 
1 1 1   14    2    8 o  103.247   3.3597  139.829   9.0588  141.082   13.010  138.649   12.621  103.462   4.8149  102.586   4.7111 0.8755341 6.736339 
1 1 1   14    2    9 o   71.807   3.5834   67.707   6.7197   61.640   9.1496   74.812   9.9011   68.117   5.1823   75.104   5.0779 -6.986961 7.255439 
1 1 1   14    2   10 o  128.378   3.4518  216.404   11.573  219.235   16.559  213.702   16.180  128.845   4.9211  127.224   4.8699 1.621521 6.923365 
1 1 1   14    2   11 o   13.785   5.9876  -0.5598   4.0078  -0.6682   5.5645  -0.4428   5.7773   16.258   7.0585   16.732   7.2282 -0.4741783 10.10288 
1 1 1   14    2   12 o   32.374   5.3901   14.278   4.3968   9.9125   5.9301   19.608   6.5525   26.799   7.9215   37.663   6.9168 -10.86388 10.51625 
1 1 1   14    2   13 o   83.996   3.5694   92.978   7.8298   96.203   11.283   89.982   10.875   84.887   5.1134   82.092   5.0977 2.794464 7.220338 
1 1 1   14    2   14 o   81.453   3.5884   87.625   7.6332   92.107   10.816   83.178   10.774   82.921   5.0182   78.681   5.2740 4.240295 7.279922 
1 1 1   14    2   16 f   60.615   3.9479   49.061   6.2153   46.644   8.4207   51.953   9.2119   58.455   5.5840   61.619   5.7925 -3.163773 8.045782 
1 1 1   14    2   17 o   49.386   4.2593   32.878   5.4396   27.257   7.6784   38.542   7.7073   43.804   6.9438   52.890   5.6683 -9.086632 8.963550 
1 1 1   14    2   18 o   40.642   4.8147   22.678   5.0108   19.894   6.7754   26.040   7.4446   36.913   7.2871   42.553   6.9383 -5.639858 10.06195 
1 1 1   14    2   19 o   36.819   5.2560   18.961   4.9104   16.531   6.8339   21.556   7.0602   32.993   8.0115   38.192   7.3454 -5.198975 10.86917 
1 1 1   14    2   20 o   19.963   7.9061   4.3114   6.1228   0.0000   0.0000   4.3114   6.1228  ?   ?    19.963   7.9061 0.000000 7.906120 
1 1 1   14    2   21 o   21.387   6.4895   6.7695   3.9413   5.8081   5.2599   8.0004   5.9515   20.579   7.5170   23.148   8.0444 -2.568882 11.00994 
1 1 1   14    2   22 o   52.792   4.4375   38.748   6.0611   42.940   8.7906   34.949   8.3683   53.943   6.3624   48.203   6.8395 5.740299 9.341249 
1 1 1   14    2   23 o   37.961   5.5205   20.921   5.3124   13.979   7.0744   29.898   8.0446   28.855   8.6806   44.025   7.2493 -15.17016 11.30953 
1 1 1   14    3    0 o   85.723   3.2797   96.285   7.3423  100.688   10.516   92.096   10.257   87.394   4.6239   83.554   4.7197 3.839409 6.607278 
1 1 1   14    3    1 o   85.621   3.2602   96.053   7.2898   98.721   10.564   93.628   10.073   86.520   4.6928   84.269   4.5943 2.250145 6.567318 
1 1 1   14    3    2 f   87.648   4.7113  101.321   10.744   0.0000   0.0000  101.321   10.744  ?   ?    87.648   4.7113 0.000000 4.711341 
1 1 1   14    3    3 o  137.441   3.3537  247.576   12.037  252.380   17.300  243.068   16.760  138.502   4.7829  135.936   4.7211 2.566101 6.720445 
1 1 1   14    3    4 o   77.235   3.4402   78.203   6.9389   79.004   9.8788   77.422   9.7487   77.317   4.9181   76.539   4.9030 0.7782974 6.944571 
1 1 1   14    3    5 o   52.409   3.8690   36.245   5.2580   39.197   7.5412   33.452   7.3349   54.256   5.3938   50.017   5.7182 4.239075 7.860682 
1 1 1   14    3    6 o   68.936   3.5215   62.494   6.3186   55.788   8.6251   70.261   9.2827   64.855   5.1344   72.873   4.9062 -8.018555 7.101650 
1 1 1   14    3    7 o   89.290   3.4054  104.577   7.9408   98.190   10.876  111.868   11.621   86.188   4.8518   92.012   4.8533 -5.824326 6.862507 
1 1 1   14    3    8 o  100.074   3.3563  131.394   8.7717  128.587   12.289  134.310   12.524   98.762   4.7646  100.938   4.7513 -2.176437 6.728766 
1 1 1   14    3    9 o   26.130   6.4213   9.4350   4.3506   6.2701   5.9554   13.057   6.3709   22.869   8.0414   30.624   7.9103 -7.754410 11.27995 
1 1 1   14    3   10 o   44.991   4.5897   26.978   5.3172   34.678   7.7780   20.222   7.2856   50.750   5.9836   38.185   7.5734 12.56499 9.651981 
1 1 1   14    3   11 o   32.347   5.6265   14.286   4.5804   16.837   6.6142   11.935   6.3493   34.735   7.5102   29.239   8.0570 5.496700 11.01450 
1 1 1   14    3   12 o   12.121   5.5442  -2.5725   3.9339   4.6663   5.3511 -11.0855   5.8030   20.550   7.5704   11.596   5.6801 8.953734 9.464378 
1 1 1   14    3   13 o   94.102   3.4997  116.761   8.6005  119.694   12.079  113.744   12.249   94.717   4.9000   92.243   5.1046 2.473999 7.075773 
1 1 1   14    3   16 o   77.994   3.6297   80.766   7.3931   78.535   10.379   83.064   10.534   76.060   5.2574   78.273   5.1825 -2.212914 7.382328 
1 1 1   14    3   17 o   43.972   4.4323   26.240   5.0203   28.572   6.9456   23.690   7.2648   45.209   6.0335   40.590   7.1127 4.618809 9.327093 
1 1 1   14    3   18 o   42.571   4.8593   24.936   5.3056   24.034   7.2957   25.949   7.7295   40.649   7.1328   42.187   7.2789 -1.537796 10.19111 
1 1 1   14    3   19 o   42.560   4.7292   25.003   5.1675   33.890   7.7238   17.801   6.9528   48.743   6.2086   34.196   7.9382 14.54692 10.07779 
1 1 1   14    3   20 o   23.925   7.9776   8.5671   5.8424   8.5671   5.8424   0.0000   0.0000   23.925   7.9776  ?   ?  0.000000 7.977596 
1 1 1   14    3   21 o   10.768   5.1219  -4.2727   3.9376   1.2039   5.3048 -10.9927   5.8762   16.356   6.9937   11.313   5.5756 5.043751 8.944263 
1 1 1   14    3   22 o   61.121   4.1834   51.579   6.6373   46.672   9.2327   56.827   9.5483   56.145   6.4119   62.527   5.9178 -6.382080 8.725380 
1 1 1   14    4    0 o  213.917   3.7680  600.273   21.050  592.020   29.598  608.719   29.944  211.949   5.3473  214.922   5.3349 -2.972916 7.553514 
1 1 1   14    4    1 o  133.378   3.3022  233.122   11.502  229.135   16.103  237.275   16.435  131.998   4.6714  134.319   4.6854 -2.321381 6.616298 
1 1 1   14    4    2 o  110.731   3.2627  160.671   9.4351  163.046   13.438  158.362   13.251  111.350   4.6210  109.738   4.6237 1.611664 6.537000 
1 1 1   14    4    3 o   53.432   3.7687   37.642   5.2252   36.933   7.2902   38.391   7.4931   52.661   5.3763   53.693   5.4179 -1.031250 7.632713 
1 1 1   14    4    4 o  100.550   3.2810  132.508   8.6155  142.407   12.677  124.011   11.745  104.040   4.6656   97.093   4.6320 6.946770 6.574455 
1 1 1   14    4    5 o   48.872   4.0778   31.590   5.1571   44.222   7.8947   22.188   6.8112   57.666   5.3016   40.385   6.6925 17.28127 8.537937 
1 1 1   14    4    6 o  138.930   3.3775  253.137   12.254  251.933   17.219  254.373   17.444  138.299   4.7675  138.957   4.8068 -0.6580963 6.770127 
1 1 1   14    4    7 o   45.219   4.3396   27.149   5.0618   26.557   7.1459   27.745   7.1710   44.301   6.3589   45.333   6.2214 -1.031380 8.896091 
1 1 1   14    4    8 o   85.273   3.4468   95.447   7.6758   95.496   10.891   95.398   10.819   84.924   4.9320   84.888   4.9014 0.3641510E-01 6.953303 
1 1 1   14    4    9 o   15.038   6.0433   1.4360   3.6298  -2.6898   4.8222   6.8295   5.5135   13.720   6.2221   23.149   7.7500 -9.429113 9.938599 
1 1 1   14    4   10 o  151.679   3.5208  302.405   13.946  286.196   19.094  320.941   20.419  147.077   4.9711  155.729   5.0207 -8.651840 7.065364 
1 1 1   14    4   11 o   53.075   4.1082   37.379   5.6499   35.941   8.0431   38.779   7.9383   51.548   6.0926   53.666   5.7539 -2.118088 8.380164 
1 1 1   14    4   12 o   63.252   3.8073   52.980   6.2598   57.046   8.9883   49.151   8.7230   65.219   5.3237   60.424   5.5912 4.794659 7.720327 
1 1 1   14    4   13 o   75.737   3.6886   75.808   7.2956   74.031   10.017   77.815   10.647   74.239   5.1994   76.041   5.3966 -1.801613 7.493752 
1 1 1   14    4   15 o   70.892   3.7067   66.859   6.8386   71.846   9.8667   62.249   9.4870   72.846   5.2211   67.692   5.4118 5.153633 7.519790 
1 1 1   14    4   16 o   18.316   6.3877   4.2516   3.7542   1.1780   4.8785   8.7146   5.8786   16.346   6.8335   24.812   7.9862 -8.465832 10.51072 
1 1 1   14    4   17 o   39.184   4.6128   21.005   4.6299   18.371   6.1381   24.482   7.0521   35.673   6.8375   41.347   6.7649 -5.674229 9.618521 
1 1 1   14    4   18 o   69.068   3.8597   64.250   6.9340   69.244   10.120   59.830   9.5199   70.601   5.5331   65.541   5.6161 5.059662 7.883912 
1 1 1   14    4   19 o   41.079   4.8942   23.450   5.1471   28.868   7.3049   18.108   7.2535   44.716   6.4413   34.232   8.2178 10.48383 10.44143 
1 1 1   14    4   20 o   20.226   6.8425   5.8394   4.2983   7.3451   6.0289   4.2829   6.1299   22.536   8.0731   19.736   7.8808 2.800858 11.28189 
1 1 1   14    4   21 o   25.151   7.7058   9.9735   5.5390   12.035   12.010   9.4165   6.2425   27.115   10.959   24.436   8.2461 2.679571 13.71474 
1 1 1   14    4   22 o   58.587   6.0329   50.264   9.0984   0.0000   0.0000   50.264   9.0984  ?   ?    58.587   6.0329 0.000000 6.032918 
1 1 1   14    5    0 o  135.126   3.2803  239.276   11.576  238.454   16.405  240.091   16.336  134.648   4.6654  135.117   4.6295 -0.4687805 6.572579 
1 1 1   14    5    1 f   62.234   3.5183   50.944   5.6948   51.674   8.1037   50.233   8.0046   62.449   5.0112   61.564   5.0224 0.8842468 7.094865 
1 1 1   14    5    2 f   70.159   3.4737   64.538   6.3646   64.436   9.0640   64.638   8.9390   69.775   5.0076   69.899   4.9285 -0.1241226 7.026089 
1 1 1   14    5    3 o   53.538   3.8227   37.808   5.3097   40.078   7.6397   35.687   7.3848   54.865   5.4020   51.712   5.5554 3.153114 7.748838 
1 1 1   14    5    4 o   67.586   3.4992   60.072   6.1550   53.574   8.4769   67.317   8.9514   63.543   5.1526   71.337   4.8334 -7.793674 7.064794 
1 1 1   14    5    5 o   81.859   3.4229   87.893   7.3174   92.625   10.544   83.496   10.163   83.709   4.8438   79.446   4.9229 4.262352 6.906321 
1 1 1   14    5    6 o   29.387   5.3350   11.751   3.9435   7.0835   5.2409   17.842   5.9871   23.323   7.5441   36.107   6.5923 -12.78333 10.01859 
1 1 1   14    5    7 o   67.633   3.6231   60.241   6.3759   59.685   8.8593   60.840   9.1834   67.039   5.0985   67.657   5.2383 -0.6178970 7.309932 
1 1 1   14    5    8 o   43.263   4.4526   24.920   4.9588   22.253   6.7597   28.028   7.2967   40.369   6.6430   45.499   6.3108 -5.130104 9.162675 
1 1 1   14    5    9 o   17.457   6.2983   3.4268   3.6762   5.6636   4.9269   0.6171   5.5218   21.366   7.3252   17.149   7.2253 4.217442 10.28905 
1 1 1   14    5   10 o  136.279   3.4810  244.236   12.389  240.737   17.450  247.791   17.592  134.809   4.9564  136.783   4.9248 -1.973206 6.987129 
1 1 1   14    5   11 o   62.820   3.9147   52.273   6.3904   48.321   8.7979   56.686   9.2975   59.911   5.6914   64.981   5.5314 -5.069687 7.936570 
1 1 1   14    5   12 o   63.003   3.7966   52.642   6.2176   50.104   8.5688   55.463   9.0357   60.967   5.4390   64.166   5.4435 -3.198730 7.695088 
1 1 1   14    5   14 o   83.411   3.5360   92.126   7.7024   88.197   10.754   96.265   11.037   80.853   5.1195   84.534   5.0221 -3.680550 7.171516 
1 1 1   14    5   15 o   82.307   3.5367   89.896   7.6020   90.428   10.655   89.344   10.849   81.754   5.0149   81.188   5.1435 0.5663147 7.183650 
1 1 1   14    5   16 o   17.465   6.2711   3.7251   3.6398   4.3756   5.0476   3.0204   5.2536   19.489   7.3185   18.361   7.3071 1.128252 10.34187 
1 1 1   14    5   17 o   33.426   5.4297   15.689   4.5771   20.996   6.4961   10.458   6.4502   38.113   6.7748   26.492   8.3485 11.62104 10.75151 
1 1 1   14    5   18 o   33.704   5.6116   16.137   4.7657   17.424   6.5346   14.675   6.9654   34.034   7.5496   30.762   8.4232 3.271910 11.31139 
1 1 1   14    5   19 o   15.971   6.4078   2.2647   4.0736   1.5704   5.6080   3.0402   5.9271   17.154   7.2575   18.641   7.6367 -1.486757 10.53521 
1 1 1   14    5   20 o   55.554   4.5420   42.824   6.5320   49.429   9.6372   37.211   8.8838   58.031   6.4693   49.811   7.0244 8.219967 9.549574 
1 1 1   14    5   21 o   28.183   8.8439   13.307   7.2467   0.0000   0.0000   13.307   7.2467  ?   ?    28.183   8.8439 0.000000 8.843908 
1 1 1   14    6    0 o   99.065   3.2017  128.599   8.2832  135.116   11.951  122.575   11.491  101.367   4.5146   96.542   4.5576 4.825058 6.415102 
1 1 1   14    6    1 o   68.266   3.4428   61.257   6.1180   65.239   8.8058   57.541   8.5062   70.236   4.8302   65.915   4.9782 4.320885 6.936352 
1 1 1   14    6    2 o  127.249   3.2964  212.262   10.954  219.070   15.691  205.789   15.300  129.023   4.6569  125.045   4.6851 3.978149 6.605808 
1 1 1   14    6    3 o   62.911   3.6351   52.106   5.9467   47.682   8.1995   57.014   8.6375   59.888   5.2973   65.571   5.0838 -5.682144 7.342128 
1 1 1   14    6    4 o   99.385   3.3092  129.532   8.5889  123.812   11.897  135.759   12.413   96.955   4.6985  101.528   4.6816 -4.573135 6.632723 
1 1 1   14    6    5 o   50.938   4.0514   34.324   5.3449   31.860   7.3192   37.140   7.8238   48.709   5.8722   52.661   5.7842 -3.952091 8.242575 
1 1 1   14    6    6 o   82.096   3.4159   88.459   7.3236   82.369   9.9516   95.654   10.817   78.869   4.8552   85.004   4.8933 -6.135063 6.893255 
1 1 1   14    6    7 o  106.586   3.3925  149.145   9.4430  153.520   13.456  144.899   13.256  107.853   4.7772  104.765   4.8450 3.088135 6.804078 
1 1 1   14    6    8 o   60.214   3.8763   47.908   6.0631   46.775   8.3801   49.151   8.7831   59.147   5.4878   60.610   5.6126 -1.463600 7.849679 
1 1 1   14    6    9 o   87.509   3.5029  100.705   8.0052  108.071   11.472   93.714   11.176   90.224   4.8869   83.930   5.1236 6.294456 7.080439 
1 1 1   14    6   10 o   77.796   3.4942   79.679   7.0990   77.489   9.9349   81.964   10.148   76.232   5.0184   78.423   4.9806 -2.191498 7.070441 
1 1 1   14    6   11 o   70.513   3.6718   65.804   6.7381   82.814   10.167   52.479   8.9982   78.706   4.9717   62.383   5.5822 16.32319 7.475270 
1 1 1   14    6   13 o   56.572   3.9522   42.694   5.8023   44.943   8.2266   40.467   8.1848   57.474   5.5500   54.388   5.8548 3.086117 8.067327 
1 1 1   14    6   14 o   81.617   3.5657   88.358   7.6000   93.593   10.753   83.132   10.744   83.257   4.9680   78.280   5.2864 4.977051 7.254406 
1 1 1   14    6   15 o   41.491   4.5250   23.397   4.8235   28.763   7.1318   18.874   6.5485   45.339   6.1847   36.154   7.1888 9.184353 9.483078 
1 1 1   14    6   16 o   17.376   6.5122   3.4205   3.9927  -0.1695   5.3424   7.9626   6.0093   15.813   6.8906   23.778   8.0903 -7.964260 10.62701 
1 1 1   14    6   17 o   48.417   4.3347   31.969   5.4230   35.836   7.6404   28.044   7.6985   50.401   5.9174   43.913   6.9439 6.487206 9.123198 
1 1 1   14    6   18 o   68.768   3.9167   64.039   7.0048   78.898   10.402   51.712   9.4750   75.240   5.3285   60.252   6.1060 14.98843 8.104114 
1 1 1   14    6   19 o   47.595   4.7355   31.560   5.8079   29.855   8.3963   33.125   8.0422   44.288   7.5291   47.377   6.6859 -3.089260 10.06918 
1 1 1   14    6   20 o   73.330   4.1136   73.950   7.8460   80.517   11.542   68.309   10.698   74.486   5.9842   68.517   6.0403 5.968773 8.502667 
1 1 1   14    6   21 o   33.368   8.9022   18.838   7.9009   18.838   7.9009   0.0000   0.0000   33.368   8.9022  ?   ?  0.000000 8.902197 
1 1 1   14    7    0 o   53.738   3.7941   38.093   5.2903   38.347   7.3758   37.824   7.5922   53.654   5.3347   53.243   5.5414 0.4117241 7.691973 
1 1 1   14    7    1 o   61.580   3.6197   49.930   5.7955   48.329   8.0344   51.667   8.3680   60.323   5.1494   62.379   5.1837 -2.056313 7.306697 
1 1 1   14    7    2 o  156.831   3.4160  322.633   13.991  319.349   19.703  325.973   19.870  155.672   4.8466  157.281   4.8376 -1.608810 6.847766 
1 1 1   14    7    3 o   53.005   3.8809   37.106   5.3348   37.207   7.5160   37.005   7.5734   52.771   5.5362   52.613   5.5979 0.1585159 7.873131 
1 1 1   14    7    4 o   83.508   3.3737   91.507   7.3575   94.354   10.429   88.686   10.381   84.465   4.7474   81.852   4.8785 2.613670 6.807158 
1 1 1   14    7    5 o  101.228   3.3265  134.471   8.7939  126.178   11.977  144.170   12.953   97.818   4.6885  104.548   4.7443 -6.729660 6.670102 
1 1 1   14    7    6 o   19.605   6.4469   4.9181   3.8203   5.4698   5.1177   4.2236   5.7414   21.317   7.4568   20.594   7.7896 0.7224274 10.78339 
1 1 1   14    7    7 o   58.479   3.7984   45.181   5.7695   42.324   7.8881   48.467   8.4606   56.244   5.4382   60.221   5.4384 -3.976521 7.690938 
1 1 1   14    7    8 o  151.932   3.5002  303.582   13.888  297.475   19.301  310.138   19.999  149.870   4.9314  152.994   5.0053 -3.124069 7.026479 
1 1 1   14    7    9 o   28.583   5.9118   11.302   4.2673   7.9760   5.8366   15.121   6.2549   24.486   7.9645   32.801   7.4692 -8.315258 10.91890 
1 1 1   14    7   10 o   49.612   4.2457   32.832   5.4479   43.073   7.8518   23.324   7.5653   56.543   5.3823   40.833   7.3654 15.70944 9.122416 
1 1 1   14    7   12 o   69.365   3.6471   63.889   6.5835   63.119   9.3486   64.646   9.2727   68.329   5.2800   69.204   5.1680 -0.8752289 7.388281 
1 1 1   14    7   13 o   40.680   4.7079   22.458   4.9091   28.071   6.8415   16.502   7.0480   45.066   5.9593   33.613   8.1201 11.45305 10.07223 
1 1 1   14    7   14 f   29.445   5.5841   12.158   4.1368   8.2591   5.3380   18.022   6.5456   24.133   7.5932   35.288   7.3419 -11.15520 10.56218 
1 1 1   14    7   15 o   60.482   3.9138   49.169   6.1488   46.765   8.4506   51.875   8.9634   58.099   5.6407   61.194   5.6733 -3.095867 8.000247 
1 1 1   14    7   16 o   38.837   4.6976   20.781   4.6676   20.041   6.2550   21.710   7.0115   37.184   6.6872   38.417   7.2545 -1.233307 9.866384 
1 1 1   14    7   17 o   64.390   3.8328   56.038   6.4160   64.651   9.4301   48.615   8.7546   68.118   5.3439   58.704   5.7857 9.413960 7.876016 
1 1 1   14    7   18 o   80.711   3.8335   88.154   8.0802   97.514   12.049   80.503   10.893   83.126   5.5825   75.522   5.5622 7.604004 7.880531 
1 1 1   14    7   19 o   33.700   6.0855   16.746   5.1587   16.782   7.7880   16.718   6.8860   31.714   8.9907   32.264   8.1655 -0.5501099 12.14528 
1 1 1   14    7   20 o   50.250   4.7377   35.517   6.1439   40.046   8.9878   31.545   8.4177   51.485   6.8550   45.150   7.3952 6.335567 10.08363 
1 1 1   14    8    0 o   85.534   3.3317   95.960   7.4422   91.684   10.381  100.481   10.675   83.273   4.7938   87.208   4.7046 -3.935280 6.716674 
1 1 1   14    8    1 o   64.038   3.4698   53.973   5.7811   50.219   7.8378   58.453   8.5616   61.514   4.9201   66.383   4.9748 -4.869423 6.996840 
1 1 1   14    8    2 o   39.903   4.3059   21.196   4.4159   22.149   6.2995   20.275   6.1920   40.415   6.1636   38.584   6.3672 1.830872 8.861798 
1 1 1   14    8    3 o   92.951   3.2810  113.360   7.9645  111.849   10.986  115.035   11.563   92.122   4.5667   93.269   4.7630 -1.147560 6.598502 
1 1 1   14    8    4 o   48.358   3.9643   30.961   4.9623   31.822   6.7996   29.980   7.2584   48.741   5.4344   47.153   6.0328 1.588512 8.119541 
1 1 1   14    8    5 o   27.282   5.7452   10.240   3.9639   7.9798   5.0902   13.724   6.3186   24.289   7.3760   31.341   7.7608 -7.052023 10.70678 
1 1 1   14    8    6 o   55.235   3.9301   40.372   5.6320   45.133   7.9061   35.466   8.0250   58.124   5.2656   51.253   6.1164 6.871109 8.070791 
1 1 1   14    8    7 o   60.506   3.7683   48.399   5.9250   49.578   8.3112   47.179   8.4488   60.888   5.2791   59.321   5.5169 1.566654 7.635807 
1 1 1   14    8    8 o   52.429   4.1395   36.539   5.6216   28.123   7.3662   48.278   8.6994   45.359   6.3961   59.901   5.6271 -14.54178 8.519060 
1 1 1   14    8    9 o   79.868   3.5257   84.142   7.3538   77.239   10.095   91.945   10.734   75.937   5.1205   82.935   4.9790 -6.997429 7.142094 
1 1 1   14    8   11 o   20.765   6.5056   5.8767   3.9230   2.7575   5.1278   10.279   6.0920   18.207   7.2275   26.880   8.0484 -8.673141 10.81725 
1 1 1   14    8   12 o   30.287   5.6563   12.797   4.3093   10.353   5.8084   15.790   6.4271   26.836   7.8137   33.048   7.6049 -6.211880 10.90357 
1 1 1   14    8   13 o   41.733   4.6306   23.676   4.9617   21.541   6.6892   26.287   7.3980   38.909   6.8322   43.086   6.8005 -4.176395 9.639801 
1 1 1   14    8   14 o   30.271   5.7698   12.972   4.3947   9.6581   6.1329   16.469   6.3005   25.723   8.1443   33.491   7.4008 -7.768021 11.00462 
1 1 1   14    8   15 o   27.491   6.0998   10.913   4.2647   7.3397   5.4949   16.326   6.7632   22.800   7.7364   32.876   7.9619 -10.07552 11.10154 
1 1 1   14    8   16 o   65.889   3.7925   58.605   6.4983   60.738   9.0057   56.288   9.3861   66.102   5.2604   63.257   5.7444 2.844990 7.789036 
1 1 1   14    8   17 o   37.765   5.3982   20.237   5.1725   17.091   7.3022   23.406   7.3279   32.855   8.4597   39.391   7.3950 -6.536118 11.23626 
1 1 1   14    8   18 o   63.909   5.7697   58.630   9.5258   0.0000   0.0000   58.630   9.5258  ?   ?    63.909   5.7697 0.000000 5.769684 
1 1 1   14    8   19 o   11.228   5.3066  -3.8354   4.0982  -1.3072   5.8681  -6.2425   5.7258   15.241   6.8923   12.661   6.0645 2.579902 9.180513 
1 1 1   14    9    0 o  126.529   3.2679  210.047   10.798  210.750   15.222  209.334   15.321  126.443   4.6098  126.006   4.6558 0.4373627 6.551849 
1 1 1   14    9    1 o   96.947   3.2839  123.329   8.3142  119.017   11.394  128.241   12.160   95.014   4.5918   98.600   4.7223 -3.585892 6.586682 
1 1 1   14    9    2 o  103.274   3.2689  139.974   8.8162  141.298   12.401  138.620   12.536  103.508   4.5876  102.501   4.6832 1.006943 6.555794 
1 1 1   14    9    3 o   55.192   3.7234   40.233   5.3354   36.791   7.0945   44.713   8.0948   52.465   5.2483   57.846   5.4217 -5.380280 7.545877 
1 1 1   14    9    4 o  106.508   3.3705  149.034   9.3750  142.995   13.023  155.532   13.507  104.004   4.7946  108.475   4.7680 -4.471024 6.761838 
1 1 1   14    9    5 o   49.037   4.0196   31.901   5.1024   39.096   7.4022   25.388   7.0429   54.027   5.3151   43.135   6.4502 10.89240 8.357919 
1 1 1   14    9    6 o   23.594   6.3847   7.7105   4.0297   5.6158   5.5501   10.046   5.8604   21.731   7.7500   26.908   7.8524 -5.177629 11.03281 
1 1 1   14    9    7 o   62.196   3.8028   51.237   6.1471   53.823   8.6957   48.653   8.6910   63.338   5.3060   60.105   5.6014 3.232929 7.715500 
1 1 1   14    9    8 o   41.197   4.6206   22.834   4.8855   23.706   6.5952   21.774   7.2725   41.490   6.2835   39.374   7.3428 2.116512 9.664268 
1 1 1   14    9   10 o  110.474   3.4082  161.385   9.8329  172.410   14.398  151.749   13.461  113.451   4.8595  106.446   4.8424 7.005310 6.860256 
1 1 1   14    9   11 o   76.740   3.6176   78.130   7.2500   73.293   9.7517   84.107   10.841   73.594   5.1055   78.752   5.3019 -5.158638 7.360469 
1 1 1   14    9   12 o   24.575   6.2650   8.6242   4.0329   13.038   5.7062   4.2189   5.7005   29.933   7.3528   20.004   7.7137 9.929384 10.65671 
1 1 1   14    9   13 f   45.342   4.3571   27.909   5.0958   27.362   6.9605   28.541   7.4806   44.049   6.2241   44.812   6.5889 -0.7621078 9.063804 
1 1 1   14    9   14 o   14.221   5.8819   1.1094   3.5600   4.7881   4.9515  -2.8269   5.1219   19.686   7.2767   13.737   6.2990 5.949110 9.624321 
1 1 1   14    9   15 o   33.357   5.5292   15.797   4.6479   16.398   6.1709   15.009   7.0657   33.072   7.3368   31.037   8.4776 2.035669 11.21153 
1 1 1   14    9   16 o   18.662   6.6091   4.6549   4.0297   6.3980   5.6249   2.8170   5.7757   21.513   7.7863   18.304   7.5232 3.208574 10.82704 
1 1 1   14    9   17 o   15.467   6.4789   1.4553   4.3981  -0.5898   6.1755   3.5603   6.2652   16.170   7.2101   19.128   7.8456 -2.957481 10.65544 
1 1 1   14    9   18 o   49.817   4.9735   35.139   6.3840   47.145   9.4436   25.035   8.6635   56.247   6.5518   38.947   8.7332 17.29933 10.91765 
1 1 1   14    9   19 o   11.991   5.5938  -3.0220   4.3045   1.2365   5.9551  -7.6815   6.2291   16.868   7.3128   12.761   6.1660 4.107466 9.565399 
1 1 1   14   10    0 f   86.620   3.3405   98.528   7.5565   98.978   10.611   98.066   10.763   86.451   4.7179   86.027   4.8101 0.4242249 6.737662 
1 1 1   14   10    1 o   91.413   3.3656  109.769   8.0346  105.377   11.116  114.574   11.627   89.169   4.7909   92.986   4.8043 -3.816681 6.784887 
1 1 1   14   10    2 o   32.665   5.0015   14.437   4.1307   10.260   5.3808   20.431   6.4459   27.172   7.3881   38.582   6.6368 -11.40935 9.931350 
1 1 1   14   10    3 o   50.442   3.9473   33.728   5.1584   33.251   7.0899   34.264   7.5190   49.721   5.5551   50.411   5.8182 -0.6901588 8.044338 
1 1 1   14   10    4 o   89.924   3.3728  106.360   7.9206  102.920   10.954  110.129   11.467   88.012   4.7837   91.032   4.8408 -3.019997 6.805614 
1 1 1   14   10    5 o   44.057   4.2174   25.892   4.7930   33.406   7.0617   19.474   6.5266   49.754   5.5283   37.439   6.9304 12.31439 8.865245 
1 1 1   14   10    6 f   82.730   3.4757   90.247   7.5093  100.534   10.873   80.864   10.384   86.806   4.8151   77.704   5.1461 9.101639 7.047478 
1 1 1   14   10    7 f   68.769   3.6847   62.695   6.5933   61.122   9.0965   64.436   9.5700   67.395   5.2088   69.155   5.3404 -1.760643 7.459988 
1 1 1   14   10    9 o   77.026   3.5716   78.594   7.1845   75.394   9.7921   82.325   10.574   74.758   5.0451   78.046   5.2179 -3.288422 7.258095 
1 1 1   14   10   10 o   42.020   4.6573   23.953   5.0248   27.010   7.0134   20.729   7.2027   44.020   6.2787   37.945   7.5342 6.074341 9.807463 
1 1 1   14   10   11 o   53.515   3.9744   38.439   5.5147   51.130   8.4202   28.906   7.2977   61.136   5.3271   45.403   6.3265 15.73298 8.270605 
1 1 1   14   10   12 o   17.909   6.2868   4.0920   3.6394   4.4153   5.0206   3.7340   5.2831   19.447   7.2997   19.003   7.3983 0.4443340 10.39334 
1 1 1   14   10   13 o   17.802   6.5450   3.8308   3.9969  -1.4441   5.2628   11.020   6.1437   14.778   6.6179   27.051   8.0786 -12.27269 10.44316 
1 1 1   14   10   14 o   21.470   6.7044   6.6691   4.1704   7.0694   5.7521   6.2255   6.0552   22.425   7.9012   21.713   8.0428 0.7115746 11.27457 
1 1 1   14   10   15 o   49.179   4.5877   33.403   5.8240   33.936   7.9835   32.795   8.5151   48.315   6.4915   46.985   7.1665 1.330040 9.669463 
1 1 1   14   10   16 o   23.042   7.0157   8.0607   4.6007   5.4674   6.7265   10.340   6.3066   20.999   8.2962   25.569   8.2762 -4.569695 11.71846 
1 1 1   14   10   17 o   19.132   7.0763   4.9824   4.6839   5.2405   6.4218   4.6891   6.8467   20.394   8.0906   20.214   8.2359 0.1805801 11.54505 
1 1 1   14   10   18 o   29.543   6.8167   13.517   5.1523   5.3974   6.7298   25.017   8.0090   20.576   8.2429   39.389   8.0575 -18.81291 11.52687 
1 1 1   14   11    0 o   84.116   4.7942   93.948   10.488   0.0000   0.0000   93.948   10.488  ?   ?    84.116   4.7942 0.000000 4.794235 
1 1 1   14   11    1 o   85.123   3.3967   95.302   7.5508   96.968   10.679   93.637   10.678   85.427   4.8061   83.915   4.8940 1.511490 6.859288 
1 1 1   14   11    2 o  112.072   3.3270  165.228   9.7373  167.319   13.756  163.128   13.786  112.370   4.6875  110.929   4.7586 1.441040 6.679631 
1 1 1   14   11    3 o   68.426   3.6179   61.892   6.4420   60.085   9.0230   63.770   9.2003   66.984   5.1988   69.038   5.1397 -2.054413 7.310569 
1 1 1   14   11    4 o   89.632   3.3761  105.878   7.9026  103.337   10.992  108.596   11.369   88.014   4.8004   90.216   4.8434 -2.201263 6.819256 
1 1 1   14   11    5 o   88.055   3.4030  102.309   7.8255  110.992   11.337   94.408   10.815   91.139   4.7800   83.963   4.9543 7.175362 6.884236 
1 1 1   14   11    8 o   34.289   4.9350   16.090   4.2917   16.237   5.9590   15.931   6.1862   33.746   6.9915   33.307   7.3125 0.4399261 10.11701 
1 1 1   14   11    9 o   28.069   5.8266   11.110   4.1313   16.790   5.6935   4.7930   6.0038   34.385   6.5800   20.846   7.9463 13.53922 10.31695 
1 1 1   14   11   10 o   39.146   4.6500   20.925   4.6607   19.823   6.3974   22.172   6.8037   37.185   6.8399   39.362   6.8686 -2.176739 9.693372 
1 1 1   14   11   11 o   63.477   3.8271   54.127   6.3146   65.017   9.3863   45.123   8.5346   68.759   5.2673   56.893   5.8264 11.86644 7.854392 
1 1 1   14   11   12 o   17.142   6.2658   3.5638   3.6556   3.5143   4.8720   3.6275   5.5298   18.257   7.1056   18.992   7.5161 -0.7347927 10.34315 
1 1 1   14   11   13 o   64.468   3.9592   56.318   6.6334   57.825   9.3966   54.821   9.3655   64.131   5.6689   62.313   5.8227 1.818565 8.126518 
1 1 1   14   11   14 o   70.698   3.9451   67.915   7.2548   73.738   10.524   62.643   10.015   72.258   5.6212   66.381   5.8362 5.877831 8.103063 
1 1 1   14   11   15 o   39.625   5.5409   22.559   5.5770   22.681   7.8776   22.437   7.8966   37.790   8.2164   37.527   8.2796 0.2625351 11.66455 
1 1 1   14   11   16 o   22.152   7.0956   7.5253   4.6449   8.0057   6.3519   6.9731   6.8098   22.861   8.2742   22.041   8.4483 0.8199520 11.82522 
1 1 1   14   11   17 o   29.108   6.7971   13.131   5.0732   11.882   7.2197   14.349   7.1302   26.512   8.8685   29.089   8.7066 -2.577679 12.42797 
1 1 1   14   12    0 o   70.466   5.0665   66.410   9.2614   66.410   9.2614   0.0000   0.0000   70.466   5.0665  ?   ?  0.000000 5.066540 
1 1 1   14   12    1 o   44.903   4.2830   26.948   4.9616   38.106   7.2070   16.894   6.8410   53.191   5.2570   34.509   7.7771 18.68205 9.387156 
1 1 1   14   12    2 o  105.577   3.4122  147.023   9.4080  140.376   13.048  154.221   13.578  102.631   4.8682  107.589   4.8324 -4.957710 6.859447 
1 1 1   14   12    3 o   52.509   3.9808   36.738   5.4182   42.459   7.7978   31.398   7.5340   56.024   5.3964   47.836   6.1750 8.188816 8.200757 
1 1 1   14   12    4 o   58.066   3.7970   44.846   5.7261   51.825   8.1890   38.169   8.0099   61.999   5.1030   52.854   5.9039 9.145370 7.803631 
1 1 1   14   12    6 o   93.132   3.4821  114.881   8.4690  113.303   11.616  116.672   12.374   91.758   4.8649   92.970   5.1161 -1.212181 7.059904 
1 1 1   14   12    7 o   93.122   3.4568  114.988   8.4067  121.273   11.903  108.732   11.875   94.840   4.8215   89.626   5.0946 5.214813 7.014443 
1 1 1   14   12    8 o   59.088   3.8774   46.759   5.9501   44.317   8.1488   49.549   8.7085   56.772   5.5679   60.027   5.6206 -3.255383 7.911537 
1 1 1   14   12    9 o   19.126   6.3633   4.9362   3.7179   4.6075   4.8539   5.4028   5.7832   19.528   7.2074   21.064   7.8486 -1.535494 10.65583 
1 1 1   14   12   10 o   45.528   4.5360   28.325   5.3215   25.898   7.2671   31.130   7.8140   42.389   6.7942   46.663   6.5960 -4.274090 9.469359 
1 1 1   14   12   11 o   47.184   4.4101   30.451   5.3712   30.192   7.3001   30.756   7.9312   45.980   6.2408   46.061   6.7978 -0.8103561E-01 9.228075 
1 1 1   14   12   12 o   37.413   5.2559   19.712   4.9936   14.654   6.8660   25.392   7.2759   30.607   8.3555   41.506   6.9587 -10.89903 10.87379 
1 1 1   14   12   13 o   23.388   6.7175   8.1960   4.3194   9.4557   5.9016   6.7427   6.3389   24.804   8.0037   22.091   8.2198 2.713085 11.47277 
1 1 1   14   12   14 o   52.347   4.7422   38.327   6.4124   42.672   9.4549   34.626   8.7260   53.335   6.9535   47.757   7.2220 5.578194 10.02542 
1 1 1   14   12   15 o   20.894   7.2947   6.4957   4.8966   11.002   6.9008   1.9259   6.9491   25.806   8.6702   18.306   7.9178 7.499794 11.74156 
1 1 1   14   12   16 o   59.997   6.5859   54.152   10.149   0.0000   0.0000   54.152   10.149  ?   ?    59.997   6.5859 0.000000 6.585895 
1 1 1   14   13    0 o   24.428   5.8797   8.3610   3.7056   6.3843   4.9235   10.944   5.6280   21.977   7.3232   27.724   7.5634 -5.746828 10.52780 
1 1 1   14   13    1 o   78.880   5.0896   83.689   10.428   0.0000   0.0000   83.689   10.428  ?   ?    78.880   5.0896 0.000000 5.089583 
1 1 1   14   13    2 o   30.279   5.3105   12.660   4.0462   14.371   5.6476   10.856   5.7998   31.792   6.9923   27.539   7.7418 4.252975 10.43199 
1 1 1   14   13    3 o   16.239   6.1081   2.7649   3.5189   6.4363   4.8054  -1.4804   5.1673   21.886   7.2320   14.867   6.6145 7.019338 9.800678 
1 1 1   14   13    5 o   64.433   3.7207   55.366   6.2340   51.055   8.2551   61.086   9.5099   61.252   5.2101   66.889   5.4926 -5.637142 7.570609 
1 1 1   14   13    6 o   31.956   5.3240   14.196   4.2868   18.602   5.9802   9.5386   6.1480   36.179   6.5715   25.762   8.1541 10.41780 10.47248 
1 1 1   14   13    7 o   33.567   5.0003   15.590   4.2495   12.849   5.5344   19.527   6.6331   29.613   7.2213   36.680   7.1817 -7.066067 10.18450 
1 1 1   14   13    8 o   62.830   3.8116   53.050   6.2247   51.607   8.4102   54.797   9.2565   61.158   5.3187   62.782   5.7081 -1.623928 7.802007 
1 1 1   14   13    9 o   20.680   6.7391   6.0203   4.1780   6.1487   5.7375   5.8754   6.0961   21.581   7.8558   21.525   8.0507 0.5590630E-01 11.24839 
1 1 1   14   13   10 o   31.626   5.9849   14.437   4.7621   20.629   6.7946   8.4590   6.6761   37.215   7.2519   24.136   8.5114 13.07830 11.18180 
1 1 1   14   13   11 o   58.886   4.0436   47.207   6.1808   54.621   8.7880   39.950   8.6946   62.353   5.4517   52.514   6.4770 9.838223 8.465972 
1 1 1   14   13   12 o   54.606   4.4306   41.168   6.2637   53.874   9.5870   31.705   8.2739   61.108   6.0885   45.977   7.1211 15.13017 9.369091 
1 1 1   14   13   13 o   15.939   6.7092   1.5877   4.7537   9.3978   7.2581  -4.2790   6.2906   24.438   8.8448   14.300   6.7007 10.13836 11.09637 
1 1 1   14   13   14 o   29.084   7.0769   13.249   5.3240   10.906   7.2983   15.915   7.7837   25.593   8.9074   30.376   9.0980 -4.782312 12.73250 
1 1 1   14   13   15 o   23.823   7.1296   8.9678   4.7813   11.503   6.8899   6.6128   6.6406   26.104   8.6613   21.449   8.3102 4.654829 12.00323 
1 1 1   14   14    0 o   42.735   4.1444   24.542   4.5671   21.157   6.1859   28.599   6.7717   38.927   6.3001   45.576   5.8225 -6.648365 8.578608 
1 1 1   14   14    1 o   58.935   4.1251   46.507   6.3089   45.061   7.7044   49.449   10.992   57.600   5.1771   59.312   7.2470 -1.712383 8.906281 
1 1 1   14   14    4 f   51.492   3.9842   35.631   5.3160   39.065   7.2171   31.558   7.8600   53.396   5.2432   47.329   6.5333 6.066307 8.377097 
1 1 1   14   14    5 o   48.455   4.1332   31.723   5.1803   33.687   6.8657   29.127   7.8933   49.370   5.4139   45.096   6.9236 4.274048 8.788995 
1 1 1   14   14    6 o   51.977   3.9962   36.473   5.3829   33.538   7.1817   40.236   8.1316   49.000   5.7198   53.608   5.9064 -4.607510 8.222033 
1 1 1   14   14    7 o   22.431   6.4418   7.3016   3.9723   10.059   5.4295   4.1261   5.8269   25.959   7.5534   19.709   7.7422 6.249643 10.81643 
1 1 1   14   14    8 o   23.543   6.5515   8.1535   4.1756   8.2813   5.5936   7.9926   6.2755   23.730   7.8008   23.586   8.2568 0.1434135 11.35904 
1 1 1   14   14    9 o   25.026   6.3071   9.2468   4.1206   13.104   5.5499   4.5085   6.1513   29.411   7.2676   20.095   7.9353 9.316198 10.76045 
1 1 1   14   14   10 o   43.146   4.8295   25.994   5.3483   33.339   7.8021   19.484   7.3458   47.823   6.4084   35.247   8.1441 12.57576 10.36309 
1 1 1   14   14   11 o   34.133   6.0917   17.158   5.2309   20.890   7.4619   13.552   7.3350   36.281   8.0825   28.638   8.8831 7.643415 12.00984 
1 1 1   14   14   12 o   26.409   7.2839   10.992   5.1866   21.200   7.6925   2.4830   7.0230   36.055   8.3362   18.759   8.0348 17.29623 11.57800 
1 1 1   14   14   13 o   19.062   6.9569   5.0998   4.5038   6.5755   6.5664   3.7888   6.1891   21.442   8.2758   18.912   7.7822 2.529192 11.36013 
1 1 1   14   15    0 o   22.836   6.2626   7.4282   3.8468   9.9947   5.2812   4.5276   5.6144   26.241   7.3913   20.199   7.6879 6.041498 10.66468 
1 1 1   14   15    2 o   17.558   7.2180   2.0681   5.3177   0.0000   0.0000   2.0681   5.3177  ?   ?    17.558   7.2180 0.000000 7.217954 
1 1 1   14   15    3 o   31.138   5.1486   13.541   4.0404   13.754   5.3806   13.267   6.1182   30.690   6.8830   29.796   7.7789 0.8939362 10.38685 
1 1 1   14   15    4 o   47.320   4.2697   30.444   5.2196   36.343   7.3821   24.547   7.3811   51.023   5.6341   41.020   7.1501 10.00273 9.103147 
1 1 1   14   15    5 f   19.726   6.4396   5.4313   3.8143   6.6312   5.4411   4.2719   5.3485   21.913   7.6874   19.408   7.4753 2.504768 10.72266 
1 1 1   14   15    6 o   18.684   6.4681   4.6945   3.8459   3.3574   5.0138   6.6058   5.9943   18.148   7.1649   22.049   8.0291 -3.900671 10.76112 
1 1 1   14   15    7 o   32.296   5.5722   14.919   4.5299   16.769   6.1643   12.748   6.6790   33.341   7.2834   28.513   8.4008 4.827795 11.11854 
1 1 1   14   15    8 o   33.847   5.5090   16.402   4.7020   19.578   6.6534   13.234   6.6458   35.917   7.3411   28.896   8.3420 7.021618 11.11221 
1 1 1   14   15    9 o   37.601   5.6223   20.384   5.3514   22.438   7.5165   18.273   7.6205   37.897   7.8530   33.498   8.6508 4.398750 11.68354 
1 1 1   14   15   10 o   45.451   4.9382   29.235   5.7672   35.356   8.3363   23.615   7.9871   48.492   6.7672   38.298   8.2309 10.19419 10.65558 
1 1 1   14   15   11 o   18.943   7.0589   4.9031   4.6781   10.740   6.5856  -1.0419   6.6465   25.478   8.4686   16.197   7.3287 9.281052 11.19945 
1 1 1   14   15   12 f   20.150   6.9480   6.0754   4.4355   6.6747   6.5101   5.5561   6.0597   21.427   8.2487   20.244   7.9118 1.183481 11.42965 
1 1 1   14   16    1 o   15.203   5.9568   2.1689   3.4417   2.7292   4.4171   1.3030   5.4907   17.007   6.7217   17.019   7.1896 -0.1121140E-01 9.842339 
1 1 1   14   16    2 o   16.579   6.3898   2.8965   3.9101   2.2923   4.8353   4.0382   6.6465   17.023   6.9269   20.294   8.1698 -3.270964 10.71108 
1 1 1   14   16    3 o   28.943   5.9379   12.107   4.3377   10.880   5.7270   13.757   6.6434   26.777   7.7478   29.829   8.2505 -3.052513 11.31812 
1 1 1   14   16    4 o   19.319   6.4327   5.2143   3.7992   5.0726   5.1772   5.3797   5.5925   19.947   7.4273   20.531   7.7047 -0.5839691 10.70176 
1 1 1   14   16    5 o   64.879   3.8445   57.072   6.4848   61.819   9.2149   52.414   9.1275   66.403   5.3595   60.741   5.8256 5.662262 7.915894 
1 1 1   14   16    6 o   27.801   6.5826   11.584   4.7053   17.751   6.8273   6.0055   6.4938   33.745   7.8886   21.462   8.2443 12.28266 11.41049 
1 1 1   14   16    7 o   52.142   4.5079   37.738   6.0780   45.512   8.8878   30.910   8.3305   55.894   6.1929   45.066   7.3302 10.82832 9.596053 
1 1 1   14   16    8 o   25.598   6.9913   10.177   4.8057   6.0870   6.7202   14.457   6.8749   21.292   8.3290   29.593   8.4674 -8.300669 11.87726 
1 1 1   14   16    9 o   33.315   6.2300   16.686   5.2210   12.604   7.2980   20.966   7.4723   27.202   8.9088   35.835   8.1666 -8.632677 12.08552 
1 1 1   14   16   10 o   51.153   4.6949   36.986   6.2018   36.899   8.7243   37.075   8.8179   48.921   7.0309   48.964   7.1032 -0.4360580E-01 9.994471 
1 1 1   14   17    0 o   17.818   6.4110   4.0716   3.8060   5.1551   4.9401   2.4892   5.9700   19.892   7.2820   18.310   7.5987 1.582565 10.52463 
1 1 1   14   17    1 o   62.785   3.8136   53.388   6.2233   62.557   8.8997   44.614   8.7058   67.040   5.1221   55.868   6.0643 11.17132 7.937975 
1 1 1   14   17    2 o   28.275   6.1216   11.733   4.3892   18.951   6.3082   4.9594   6.1110   35.584   7.0374   20.397   7.9525 15.18788 10.61923 
1 1 1   14   17    3 o   18.134   7.2384   3.3738   5.1694  -1.4201   5.9072   19.051   10.682   15.444   6.9557   32.909   10.778 -17.46525 12.82786 
1 1 1   14   17    4 o   13.683   5.9010   0.2973   3.8371   0.6331   5.1651  -0.1163   5.7322   15.785   6.8269   15.961   7.0404 -0.1757822 9.806778 
1 1 1   14   17    5 o   45.624   4.8833   29.328   5.7281   31.255   8.2222   27.511   7.9845   45.311   7.1886   42.188   7.5231 3.122955 10.40538 
1 1 1   14   17    6 o   35.609   5.5861   18.473   5.0238   24.174   7.5131   13.861   6.7565   39.231   7.6078   28.928   8.4285 10.30286 11.35420 
1 1 1   14   17    7 o   53.549   4.6494   40.386   6.4373   53.326   9.7923   30.538   8.5426   59.764   6.3724   43.846   7.7436 15.91755 10.02851 
1 1 1   14   17    8 o   47.518   5.0241   32.322   6.1401   31.241   8.6904   33.399   8.6764   44.151   7.8235   46.039   7.4725 -1.887764 10.81877 
1 1 1   14   18    0 o   33.936   5.5589   16.596   4.7559   16.401   6.5976   16.806   6.8618   32.291   7.8907   32.552   8.1034 -0.2607689 11.31056 
1 1 1   14   18    2 o   16.178   6.6089   2.2786   4.4233   6.1731   6.6823  -0.7586   5.9012   21.403   8.3240   15.652   7.0084 5.751062 10.88146 
1 1 1   14   18    3 o   16.735   6.5884   3.0986   4.2282   5.5425   6.4214   1.2279   5.6181   20.615   8.1181   16.563   7.1417 4.051939 10.81238 
1 1 1   14   18    4 o   18.868   7.3512   4.5124   5.2188   12.913   11.595   2.3781   5.8443   26.993   10.817   17.555   7.4169 9.438303 13.11587 
1 1 1   14   18    5 o   13.925   6.1718  -0.3010   4.4568   12.617   6.3678 -12.7050   6.2399   27.465   8.2297   11.203   5.5618 16.26159 9.932819 
1 1 1   14   18    6 o   22.952   7.2034   8.3558   4.8075   14.248   6.7710   2.3658   6.8269   28.949   8.4384   18.270   7.8751 10.67928 11.54224 
1 1 1   14   19    0 o   18.182   6.6587   4.5097   4.1312   6.0839   6.2459   3.2854   5.5081   20.890   8.0690   17.982   7.3638 2.907671 10.92399 
1 1 1   14   19    1 o   26.591   6.7938   11.060   4.7352   13.010   7.0232   9.4350   6.4117   27.589   8.7133   24.049   8.3501 3.539789 12.06834 
1 1 1   14   19    2 o   36.401   6.1106   19.886   5.6030   18.897   8.0275   20.825   7.8242   32.900   9.0567   35.077   8.6059 -2.177082 12.49346 
1 1 1   14   19    3 o   28.953   6.5527   12.989   4.8390   11.972   6.7712   14.050   6.9181   26.467   8.5765   28.604   8.5794 -2.137161 12.13108 
1 1 1   14   19    4 o   55.960   6.8948   48.379   9.8629   48.379   9.8629   0.0000   0.0000   55.960   6.8948  ?   ?  0.000000 6.894780 
1 1 1   14   20    0 o   23.229   7.1323   8.6313   4.7422   14.605   7.0828   3.7773   6.3845   28.956   8.6800   18.823   7.8387 10.13354 11.69561 
1 1 1   15  -20    0 o   15.428   6.4341   3.0529   4.3103  -3.3155   6.1871   9.0585   6.0083   13.310   6.3559   21.161   7.9771 -7.850724 10.19956 
1 1 1   15  -20    1 o   12.701   5.8042  -0.5389   4.2992   5.4045   6.3117  -5.6831   5.8721   18.183   7.6965   12.137   5.8932 6.046921 9.693601 
1 1 1   15  -20    2 o   18.308   6.7285   5.7552   4.2235   10.349   5.9989   1.2404   5.9473   22.619   8.0583   15.372   6.9461 7.247460 10.63878 
1 1 1   15  -20    3 o   13.583   6.0011   0.8430   4.1816   2.5870   5.9660  -0.8411   5.8626   16.240   7.1719   14.220   6.5982 2.019736 9.745342 
1 1 1   15  -20    4 f   14.373   6.1789   1.8081   4.1805  -0.2072   6.1729   3.5154   5.6818   14.838   6.8445   16.744   7.2008 -1.905804 9.934714 
1 1 1   15  -19    0 o   12.674   5.7193  -0.2933   4.0164  -3.8653   5.3681   4.2493   6.0536   12.430   5.9313   17.644   7.5057 -5.213630 9.566421 
1 1 1   15  -19    1 o   19.824   7.1450   6.8387   4.7292   5.5069   6.8445   8.0553   6.5420   18.891   8.0065   20.801   8.1932 -1.910040 11.45564 
1 1 1   15  -19    2 o   9.6927   4.7347  -5.7477   3.9501  -5.1117   5.6947  -6.3375   5.4838   12.374   5.9581   11.661   5.6699 0.7126455 8.224783 
1 1 1   15  -19    3 o   15.828   6.4350   3.1662   4.1683  -4.2226   5.6333   12.107   6.1967   12.675   6.0561   25.030   8.2097 -12.35480 10.20174 
1 1 1   15  -19    4 o   8.8197   4.3878  -8.3277   3.9678  -8.4348   5.8426  -8.2361   5.4055   11.437   5.6220   10.948   5.3864 0.4897213 7.785912 
1 1 1   15  -19    5 o   15.034   6.2892   2.3377   4.1365   2.8359   5.7046   1.7853   6.0068   16.632   7.1838   16.149   7.1607 0.4832802 10.14310 
1 1 1   15  -19    6 o   22.341   7.0288   8.7326   4.5740   5.9089   6.3665   11.745   6.5759   19.218   7.8988   24.417   8.4576 -5.198803 11.57241 
1 1 1   15  -19    7 o   16.491   6.6065   3.7021   4.3232  -3.8320   5.7995   13.125   6.4856   13.054   6.2114   25.946   8.3923 -12.89159 10.44089 
1 1 1   15  -19    8 o   14.996   6.3091   2.2171   4.1999   5.0453   5.8832  -0.7221   5.9976   18.414   7.5834   14.730   6.7771 3.683541 10.17043 
1 1 1   15  -19    9 o   10.220   4.9366  -4.6902   3.9843  -5.2014   5.7853  -4.2290   5.4951   12.491   6.0123   12.535   5.9868 -0.4354858E-01 8.484675 
1 1 1   15  -19   10 o   29.021   6.4720   13.958   4.7801   15.130   6.8266   12.830   6.6954   27.719   8.5651   25.432   8.5402 2.286900 12.09527 
1 1 1   15  -18    0 o   14.184   6.1227   1.0839   4.1383   6.4569   5.7058  -4.8795   6.0111   20.044   7.7207   13.095   6.2563 6.949657 9.937282 
1 1 1   15  -18    1 o   13.821   6.0563   0.5337   4.1786  -2.0570   5.7818   3.3666   6.0461   14.134   6.5563   17.693   7.5134 -3.559283 9.971722 
1 1 1   15  -18    2 o   18.655   6.9568   5.2704   4.5456   2.9428   6.5299   7.4587   6.3315   17.769   7.6804   21.183   8.1398 -3.413866 11.19125 
1 1 1   15  -18    3 o   43.555   4.9141   27.784   5.4918   33.096   7.9046   22.827   7.6357   45.385   6.8852   36.009   8.2912 9.376690 10.77732 
1 1 1   15  -18    4 o   20.723   7.0492   7.0050   4.5622   0.7291   6.2969   13.939   6.6189   16.240   7.2581   27.683   8.4119 -11.44272 11.11038 
1 1 1   15  -18    5 o   13.944   6.0739   0.7007   4.1480   2.5572   5.6954  -1.3965   6.0533   16.908   7.2387   14.809   6.8117 2.099130 9.939684 
1 1 1   15  -18    6 o   14.108   6.1435   0.7863   4.2407   4.6302   6.0767  -2.8629   5.9209   18.693   7.7039   13.915   6.5140 4.778163 10.08872 
1 1 1   15  -18    7 o   37.918   5.7441   22.013   5.5099   19.399   7.8436   24.560   7.7417   31.973   9.0083   37.426   8.1517 -5.452791 12.14902 
1 1 1   15  -18    8 o   32.445   8.2453   18.911   7.0008   0.0000   0.0000   18.911   7.0008  ?   ?    32.445   8.2453 0.000000 8.245261 
1 1 1   15  -18    9 o   19.900   7.0191   6.4785   4.5407   4.0778   6.3672   8.9628   6.4771   18.274   7.7324   22.329   8.3089 -4.054926 11.35023 
1 1 1   15  -18   10 o   33.341   6.2036   17.674   5.2028   18.244   7.3781   17.110   7.3379   30.960   8.7418   29.813   8.8115 1.147095 12.41216 
1 1 1   15  -18   11 o   20.840   7.0895   7.3405   4.6145   1.6241   6.3442   13.762   6.7241   16.549   7.3476   26.868   8.5300 -10.31926 11.25824 
1 1 1   15  -18   12 o   19.074   7.7852   5.4404   6.1315   0.0000   0.0000   5.4404   6.1315  ?   ?    19.074   7.7852 0.000000 7.785221 
1 1 1   15  -17    0 o   22.270   6.9808   7.9609   4.5164   8.5872   5.8104   7.0049   7.1789   22.777   7.9466   21.496   8.5459 1.281017 11.66964 
1 1 1   15  -17    1 o   18.117   6.9391   4.4378   4.5920   14.635   6.4102  -6.3105   6.5813   29.304   8.1041   13.516   6.4813 15.78756 10.37702 
1 1 1   15  -17    2 o   20.487   7.0944   6.4921   4.6269   3.4264   6.1679   10.437   6.9970   18.318   7.6729   24.607   8.7096 -6.288219 11.60735 
1 1 1   15  -17    3 o   10.347   5.0230  -6.0585   4.2576  -0.5855   5.5878 -13.6338   6.5740   15.060   6.7757   11.326   5.6367 3.734517 8.813727 
1 1 1   15  -17    4 o   9.4239   4.6470  -7.7820   4.0982  -1.6268   5.6722 -14.5041   5.9277   14.565   6.6603   10.292   5.1571 4.273333 8.423536 
1 1 1   15  -17    5 o   39.646   5.5472   23.197   5.5862   22.811   7.5004   23.676   8.3713   37.150   7.9697   36.977   8.7968 0.1731567 11.87013 
1 1 1   15  -17    6 o   54.190   4.4323   41.423   6.2176   41.753   8.2342   40.985   9.4835   52.739   6.0905   50.814   7.3608 1.924881 9.553778 
1 1 1   15  -17    7 o   43.826   4.9570   27.707   5.5736   33.993   7.7455   20.956   8.0264   47.124   6.4642   34.542   8.8560 12.58152 10.96428 
1 1 1   15  -17    8 o   25.315   6.9674   10.349   4.7515   11.127   6.5464   9.4834   6.9073   25.300   8.4449   23.605   8.6154 1.694790 12.06404 
1 1 1   15  -17    9 o   18.755   6.9605   5.1254   4.5395   6.1067   6.4278   4.1489   6.4119   20.439   8.0988   18.877   7.8579 1.561607 11.28437 
1 1 1   15  -17   10 o   9.9349   4.8472  -6.2757   4.1051  -3.7426   5.5730  -9.2802   6.0696   13.208   6.2257   11.766   5.7729 1.441159 8.490327 
1 1 1   15  -17   11 o   51.851   4.4655   38.477   5.9878   31.455   7.9603   47.627   9.0870   44.019   7.1717   55.297   6.4116 -11.27804 9.619806 
1 1 1   15  -17   12 o   20.990   8.1075   7.2449   6.3054   7.2449   6.3054   0.0000   0.0000   20.990   8.1075  ?   ?  0.000000 8.107459 
1 1 1   15  -17   13 o   22.015   7.0458   8.1166   4.5807   2.2821   6.0743   15.809   6.9747   16.934   7.3634   29.178   8.5814 -12.24455 11.30749 
1 1 1   15  -17   14 o   28.141   6.5099   12.829   4.6890   8.9857   6.4923   17.020   6.7796   22.439   8.3248   30.667   8.2742 -8.227673 11.73730 
1 1 1   15  -16    0 o   55.214   4.4497   42.573   6.3616   40.045   9.0563   45.035   8.9381   51.279   6.9411   55.043   6.3335 -3.763950 9.396349 
1 1 1   15  -16    1 o   37.730   5.9447   20.985   5.6636   28.517   7.9374   13.173   8.0837   42.891   7.3508   27.669   9.3835 15.22212 11.91993 
1 1 1   15  -16    2 o   13.574   5.9682  -0.1750   4.0885  -1.4912   5.1496   2.0694   6.7244   14.193   6.4340   18.233   7.8372 -4.039495 10.13994 
1 1 1   15  -16    3 o   22.135   7.2922   7.5049   4.8871   7.6796   6.3935   7.2594   7.5796   22.565   8.2807   22.579   8.8419 -0.1329994E-01 12.11397 
1 1 1   15  -16    4 o   30.763   6.7434   14.495   5.2681   10.519   7.0980   19.373   7.8607   25.365   8.7868   34.033   8.7847 -8.667513 12.42492 
1 1 1   15  -16    5 o   13.429   6.0640  -1.2818   4.5238   2.8441   6.2314  -5.8792   6.5778   18.335   7.6977   13.929   6.6239 4.405789 10.15529 
1 1 1   15  -16    6 o   33.083   6.0895   16.311   5.0673   24.705   7.4082   8.9299   6.9465   39.809   7.3982   23.785   8.6461 16.02397 11.37924 
1 1 1   15  -16    7 o   29.436   6.2809   13.112   4.6812   10.794   6.0587   16.546   7.3738   25.717   8.0892   31.303   8.7045 -5.585926 11.88287 
1 1 1   15  -16    8 o   13.377   5.9953  -0.8489   4.3288  -0.6945   5.6917  -1.0606   6.6671   15.292   6.8626   16.186   7.3305 -0.8939352 10.04144 
1 1 1   15  -16    9 o   18.346   6.8277   4.5740   4.3739  -0.0610   5.5564   12.125   7.0922   15.497   6.8786   26.646   8.7850 -11.14938 11.15762 
1 1 1   15  -16   10 o   51.093   4.5441   36.789   5.9999   31.788   7.9037   43.591   9.2172   45.435   6.8760   53.414   6.7589 -7.979134 9.641674 
1 1 1   15  -16   11 o   27.440   6.8404   11.923   4.8846   16.566   6.8124   7.0096   7.0074   31.298   8.2265   21.666   8.4969 9.631584 11.82675 
1 1 1   15  -16   12 o   19.433   6.9734   5.6675   4.5001  -3.6150   5.8576   19.036   7.0297   13.734   6.4453   33.543   8.1135 -19.80819 10.36198 
1 1 1   15  -16   13 o   21.281   8.2541   7.1291   6.5568   0.0000   0.0000   7.1291   6.5568  ?   ?    21.281   8.2541 0.000000 8.254101 
1 1 1   15  -16   14 o   31.727   5.9108   15.472   4.7173   15.103   6.4757   15.889   6.8857   29.291   8.1616   29.752   8.4606 -0.4612179 11.75555 
1 1 1   15  -16   15 o   22.243   6.8153   8.1083   4.3327   6.3298   6.0770   9.9470   6.1790   20.211   7.9164   23.707   8.1991 -3.496054 11.39708 
1 1 1   15  -16   16 o   21.015   6.8215   7.2133   4.2823   14.994   6.1965   0.1002   5.9248   29.241   7.9192   15.498   6.9744 13.74300 10.55250 
1 1 1   15  -15    0 o   17.187   7.0907   2.3409   5.1546   10.502   7.0120  -7.2548   7.6035   25.865   8.7395   14.869   7.0853 10.99623 11.25077 
1 1 1   15  -15    1 f   43.226   5.3320   26.434   5.8914   15.525   7.5874   42.997   9.3494   30.938   8.9081   54.091   6.7666 -23.15293 11.18661 
1 1 1   15  -15    2 o   19.862   7.1926   5.3136   4.8008  -1.3413   6.4197   13.757   7.2310   16.146   7.2635   29.264   8.7700 -13.11793 11.38736 
1 1 1   15  -15    3 o   23.157   7.4393   8.0371   5.1029   0.8405   6.5922   18.796   8.0603   17.660   7.6750   34.080   8.9438 -16.42080 11.78541 
1 1 1   15  -15    4 o   11.410   5.4447  -5.1484   4.5232  -4.1562   6.2329  -6.2522   6.5743   14.446   6.7366   13.988   6.6432 0.4588270 9.461200 
1 1 1   15  -15    5 o   17.291   6.9783   2.7943   4.8622   4.6641   6.5544   0.5063   7.2506   20.362   8.1426   18.088   7.9505 2.273781 11.38034 
1 1 1   15  -15    6 f   40.602   5.6658   23.645   5.8440   28.537   8.2867   18.805   8.2428   43.220   7.6203   33.806   9.1244 9.413929 11.88794 
1 1 1   15  -15    7 o   13.561   6.0701  -1.0406   4.4227  -2.1206   5.9681   0.2749   6.5868   15.071   6.8684   17.197   7.5678 -2.125269 10.21995 
1 1 1   15  -15    8 o   53.831   4.6237   40.309   6.4369   31.978   8.6647   50.570   9.6158   45.713   7.5196   58.802   6.3633 -13.08958 9.850699 
1 1 1   15  -15    9 o   16.549   6.6296   2.7054   4.3533   7.6232   5.9629  -2.9070   6.3702   22.562   8.0344   15.084   6.9562 7.477574 10.62736 
1 1 1   15  -15   10 o   15.615   6.5315   1.6323   4.4606   3.0523   5.8912  -0.2756   6.8286   18.265   7.5617   16.953   7.5687 1.312813 10.69879 
1 1 1   15  -15   11 o   11.296   5.3649  -4.3076   4.2875  -7.0676   5.8130  -1.0147   6.3494   12.442   5.9983   15.942   7.1929 -3.499606 9.365758 
1 1 1   15  -15   12 o   61.628   4.2575   52.753   6.8102   52.249   9.4195   53.304   9.8576   59.458   6.1554   59.767   6.4160 -0.3087769 8.891187 
1 1 1   15  -15   13 o   25.652   8.2075   10.985   6.2160   10.985   6.2160   0.0000   0.0000   25.652   8.2075  ?   ?  0.000000 8.207459 
1 1 1   15  -15   14 o   43.123   5.1221   26.966   5.6555   30.334   7.9873   23.580   8.0089   43.753   7.2438   37.290   8.4229 6.462845 11.10939 
1 1 1   15  -15   15 o   24.686   6.7725   9.7865   4.4977   3.8546   6.1305   16.701   6.6189   18.498   7.6904   31.296   8.0521 -12.79796 11.13454 
1 1 1   15  -15   16 o   15.939   6.5179   2.6454   4.3076   4.9901   5.9128  -0.0066   6.2883   19.150   7.7069   15.947   7.1802 3.202297 10.53335 
1 1 1   15  -15   17 o   21.594   7.1276   7.6344   4.6681  -2.4550   6.1420   21.433   7.1828   14.468   6.7267   35.434   7.9568 -20.96652 10.41919 
1 1 1   15  -14    0 o   54.499   4.9305   40.966   6.9413   41.763   9.8247   40.172   9.8084   53.481   7.2188   52.317   7.3842 1.164013 10.32656 
1 1 1   15  -14    1 o   37.728   6.1732   20.382   5.8719   18.490   8.0206   22.567   8.6200   34.413   8.8690   38.126   8.8310 -3.712708 12.51582 
1 1 1   15  -14    2 o   37.252   6.1175   19.839   5.7447   16.620   7.8418   23.566   8.4394   32.599   8.9422   39.239   8.4828 -6.640606 12.32566 
1 1 1   15  -14    3 o   20.988   7.4864   5.8889   5.1792   1.0352   6.8785   12.243   7.8703   18.375   7.9127   28.196   9.2524 -9.820641 12.17444 
1 1 1   15  -14    4 o   44.770   7.7875   29.853   8.7743   0.0000   0.0000   29.853   8.7743  ?   ?    44.770   7.7875 0.000000 7.787482 
1 1 1   15  -14    5 f   18.482   7.1024   3.8145   4.8205   14.751   6.8464  -6.9375   6.7885   30.958   8.2990   14.164   6.7337 16.79419 10.68719 
1 1 1   15  -14    6 o   47.825   4.9464   31.650   6.0885   20.964   8.0385   46.029   9.3250   36.815   8.5283   56.753   6.4036 -19.93817 10.66475 
1 1 1   15  -14    7 o   31.714   6.4963   14.727   5.1995   16.740   7.6629   13.009   7.0782   32.590   8.7982   28.862   8.6830 3.728506 12.36134 
1 1 1   15  -14    8 f   78.840   4.0451   84.366   8.3005   87.573   11.970   81.396   11.520   78.715   5.8652   75.882   5.8587 2.832756 8.289995 
1 1 1   15  -14    9 o   10.701   5.1700  -6.1977   4.3742  -4.0078   5.9764  -8.7243   6.4194   14.203   6.6142   12.883   6.2335 1.319531 9.088727 
1 1 1   15  -14   10 o   33.557   5.9900   16.385   5.0567   14.368   7.3182   18.228   6.9953   29.824   8.7955   34.170   7.9831 -4.346207 11.87817 
1 1 1   15  -14   11 o   41.820   5.3561   24.893   5.7152   29.114   8.2048   20.914   7.9654   43.709   7.4554   36.042   8.5852 7.666908 11.37054 
1 1 1   15  -14   12 f   22.208   7.1123   7.4622   4.6669   10.269   6.4421   4.3621   6.7702   25.387   8.3728   20.070   8.1850 5.316845 11.70892 
1 1 1   15  -14   13 o   25.175   6.9085   9.8045   4.6794   14.331   6.8481   5.8398   6.4091   29.486   8.4551   20.937   8.1494 8.549608 11.74316 
1 1 1   15  -14   14 o   23.044   8.6548   8.1288   7.0596   0.0000   0.0000   8.1288   7.0596  ?   ?    23.044   8.6548 0.000000 8.654797 
1 1 1   15  -14   15 o   40.581   5.1407   23.756   5.3259   22.474   7.2957   25.220   7.7926   37.347   7.7348   39.538   7.8240 -2.191013 11.00194 
1 1 1   15  -14   16 o   30.365   6.2779   14.191   4.8138   12.176   6.5115   16.620   7.1484   26.565   8.3899   30.930   8.5597 -4.364651 11.98573 
1 1 1   15  -14   17 o   23.432   6.8225   8.8451   4.4283   12.767   6.3500   5.1317   6.1787   27.070   8.2423   19.523   7.8709 7.546171 11.39682 
1 1 1   15  -14   18 o   15.268   6.2356   2.2963   3.9366   1.4974   5.3927   3.2077   5.7598   16.073   6.9635   17.664   7.4076 -1.590986 10.16675 
1 1 1   15  -13    0 o   30.174   8.0293   13.614   6.4381   11.358   8.1423   17.378   10.516   27.751   9.4174   33.128   10.684 -5.376451 14.24168 
1 1 1   15  -13    1 o   26.183   7.6686   10.066   5.5801   6.5130   7.5473   14.350   8.2873   23.271   8.9001   30.634   9.4323 -7.362867 12.96841 
1 1 1   15  -13    2 o   29.858   7.5397   13.163   5.8804   15.388   8.5517   11.167   8.0990   31.625   9.5508   27.610   9.3922 4.014576 13.39524 
1 1 1   15  -13    3 o   35.166   6.7065   17.779   5.9342   17.810   8.3721   17.747   8.4126   34.050   9.1980   33.973   9.2382 0.7679367E-01 13.03640 
1 1 1   15  -13    4 o   41.730   5.6759   24.293   6.0251   22.512   8.5583   26.042   8.4836   38.591   8.6999   41.986   8.0298 -3.395454 11.83919 
1 1 1   15  -13    5 f   13.441   6.0137  -1.3811   4.3353  -6.7800   5.8874   5.0143   6.4077   13.056   6.2249   21.160   8.1729 -8.103696 10.27354 
1 1 1   15  -13    6 o   49.241   4.9981   33.293   6.3382   29.114   8.9996   37.405   8.9280   44.346   8.0682   51.180   6.8516 -6.834614 10.58496 
1 1 1   15  -13    7 o   13.678   6.0724  -1.0068   4.3320  -1.6746   6.3211  -0.4155   5.9487   16.151   7.2412   16.439   7.2141 -0.2878933 10.22148 
1 1 1   15  -13    8 o   48.572   4.9004   32.448   6.1310   42.862   9.2548   24.304   8.1846   54.839   6.5945   40.272   8.0634 14.56638 10.41658 
1 1 1   15  -13    9 o   20.923   7.2450   5.9861   4.8253   7.4528   6.9320   4.6073   6.7209   23.469   8.6208   20.860   8.2764 2.608934 11.95061 
1 1 1   15  -13   10 o   23.661   7.2134   8.2720   4.8614   14.869   7.1891   2.7140   6.5988   30.862   8.5994   19.175   7.9759 11.68713 11.72876 
1 1 1   15  -13   11 o   25.322   7.1990   9.6581   4.9860   9.9564   7.0149   9.3535   7.0882   25.592   8.7409   25.016   8.7742 0.5761242 12.38506 
1 1 1   15  -13   12 o   19.667   7.0389   5.2325   4.5822  -3.8327   5.8374   19.786   7.3963   14.084   6.5515   35.623   8.1298 -21.53882 10.44106 
1 1 1   15  -13   13 o   58.036   4.4579   46.502   6.7049   43.442   9.0887   50.156   9.9316   54.463   6.5197   58.457   6.6224 -3.994392 9.293142 
1 1 1   15  -13   14 o   14.498   6.6809  -2.8092   5.8598  -2.8092   5.8598   0.0000   0.0000   14.498   6.6809  ?   ?  0.000000 6.680873 
1 1 1   15  -13   15 o   34.438   5.7768   17.358   5.0114   17.668   6.8356   16.998   7.3689   33.199   7.9824   32.049   8.6176 1.150002 11.74652 
1 1 1   15  -13   16 o   42.583   4.8455   25.760   5.2925   18.948   7.0181   34.741   8.0589   34.132   8.0110   47.979   6.6070 -13.84740 10.38405 
1 1 1   15  -13   17 o   27.557   6.5107   11.811   4.6111   4.5627   6.0742   21.668   7.0837   19.262   7.7906   36.593   7.6584 -17.33021 10.92451 
1 1 1   15  -13   18 o   19.489   6.7200   5.7744   4.1493   10.544   5.8006   0.7763   5.9377   24.990   7.9214   16.236   7.1634 8.753466 10.68004 
1 1 1   15  -13   19 o   13.623   5.9749   0.2174   4.0756  -1.6750   5.5285   2.4699   6.0318   14.273   6.5446   17.404   7.4501 -3.131264 9.916444 
1 1 1   15  -12    0 o   37.140   6.5035   19.490   6.0781   24.360   8.5466   14.506   8.6457   40.757   8.3113   31.142   9.6415 9.614765 12.72937 
1 1 1   15  -12    1 o   28.374   11.469   8.6938   13.155   0.0000   0.0000   8.6938   13.155  ?   ?    28.374   11.469 0.000000 11.46868 
1 1 1   15  -12    7 o   42.762   9.9798   28.245   10.942   0.0000   0.0000   28.245   10.942  ?   ?    42.762   9.9798 0.000000 9.979782 
1 1 1   15  -12    8 o   30.921   6.5450   13.741   5.1205   19.578   7.5440   8.7547   6.9725   36.292   8.1581   25.064   8.7073 11.22827 11.93196 
1 1 1   15  -12    9 o   36.333   5.9532   18.617   5.4530   24.653   8.1064   13.628   7.3696   40.916   7.8722   30.004   8.8200 10.91208 11.82218 
1 1 1   15  -12   10 o   14.060   6.0640   0.0580   4.0524   2.0211   5.6924  -1.9593   5.7705   17.894   7.4225   15.243   6.8691 2.651537 10.11325 
1 1 1   15  -12   11 o   32.093   6.3057   14.856   5.0964   10.702   6.7549   20.345   7.7651   26.698   8.5573   36.577   8.3171 -9.879370 11.93326 
1 1 1   15  -12   12 o   28.458   6.9083   12.034   5.0825   10.815   6.9694   13.419   7.4279   26.628   8.7052   29.273   8.9148 -2.644218 12.46014 
1 1 1   15  -12   13 o   35.716   5.9081   18.327   5.3180   19.810   7.4326   16.771   7.6122   35.809   8.1333   32.507   8.7663 3.302212 11.95819 
1 1 1   15  -12   14 o   26.308   6.9007   10.459   4.7999   6.2001   6.2756   16.462   7.4509   21.577   8.1481   32.026   8.6881 -10.44949 11.91110 
1 1 1   15  -12   15 o   51.668   6.8630   39.693   9.0314   0.0000   0.0000   39.693   9.0314  ?   ?    51.668   6.8630 0.000000 6.863041 
1 1 1   15  -12   16 o   30.806   6.7410   14.417   5.2726   24.571   7.4303   4.1182   7.4830   39.957   7.3929   20.370   8.4849 19.58719 11.25385 
1 1 1   15  -12   17 o   35.490   5.4392   18.293   4.8805   12.377   6.2284   27.703   7.8556   27.476   8.1174   42.174   7.4026 -14.69730 10.98586 
1 1 1   15  -12   18 o   31.925   6.1130   15.403   4.9110   18.433   7.2061   12.776   6.7107   33.126   8.3364   27.364   8.4981 5.762091 11.90432 
1 1 1   15  -12   19 o   10.702   5.0497  -3.2438   3.6833  -6.1448   4.9701   0.2906   5.4860   11.440   5.5229   15.495   6.8585 -4.055412 8.805712 
1 1 1   15  -12   20 o   37.700   5.3503   20.927   5.1198   22.763   7.3268   19.176   7.1570   37.118   7.8061   33.536   8.2328 3.582005 11.34524 
1 1 1   15  -11    0 o   53.864   4.8088   39.075   6.6933   39.402   9.4819   38.750   9.4497   53.217   6.9918   52.750   7.0350 0.4675026 9.918506 
1 1 1   15  -11    1 o   44.133   5.2318   26.476   5.9124   39.610   9.2007   17.237   7.7166   53.487   6.7362   34.410   8.6086 19.07796 10.93088 
1 1 1   15  -11    2 o   40.710   5.5797   22.701   5.7759   23.213   8.2750   22.214   8.0658   40.197   8.1615   39.318   8.1240 0.8784485 11.51561 
1 1 1   15  -11    3 o   36.084   6.2115   18.122   5.6422   23.345   8.1876   13.399   7.7861   40.340   8.0539   30.414   9.0972 9.926443 12.15004 
1 1 1   15  -11    4 o  116.368   3.7094  179.437   11.273  176.480   16.090  182.288   15.799  114.486   5.3815  116.475   5.1939 -1.989471 7.479095 
1 1 1   15  -11    5 o   81.566   4.0600   88.482   8.6483   78.584   12.093   98.844   12.373   75.756   6.1661   85.360   5.5811 -9.603218 8.316795 
1 1 1   15  -11    6 o   56.416   4.3869   42.746   6.4125   42.494   9.0985   42.995   9.0392   55.400   6.4071   55.772   6.3176 -0.3722343 8.997885 
1 1 1   15  -11   10 o   71.764   4.8224   69.868   8.9853   63.982   11.192   80.544   15.071   67.703   6.4061   74.887   7.8218 -7.183907 10.11032 
1 1 1   15  -11   11 o  108.359   3.7868  156.865   10.716  146.876   14.783  167.925   15.555  103.447   5.4919  110.852   5.3733 -7.404907 7.683296 
1 1 1   15  -11   12 o   50.070   4.7684   34.306   6.1598   37.390   8.8327   31.386   8.5947   51.158   6.7781   46.488   7.3216 4.669998 9.977411 
1 1 1   15  -11   13 o   57.973   4.4645   45.835   6.7072   44.175   9.4041   47.553   9.5690   55.543   6.6133   57.765   6.4534 -2.222198 9.240228 
1 1 1   15  -11   14 o   43.673   5.1725   26.639   5.7848   31.515   8.3708   22.183   8.0033   46.270   7.1587   37.938   8.3080 8.331505 10.96674 
1 1 1   15  -11   15 o   75.460   5.5634   80.173   10.886   80.173   10.886   0.0000   0.0000   75.460   5.5634  ?   ?  0.000000 5.563410 
1 1 1   15  -11   16 o   26.764   6.6637   10.805   4.6396   12.008   6.3989   9.4722   6.7370   27.496   8.2521   24.766   8.5615 2.730497 11.89107 
1 1 1   15  -11   17 o   18.352   6.6294   4.5283   4.0747   8.8103   5.7522   0.2156   5.7728   23.843   7.9141   16.170   7.1011 7.673033 10.63291 
1 1 1   15  -11   18 o   28.159   6.4486   12.091   4.6401   16.832   6.5075   7.1863   6.6181   32.372   7.7916   22.096   8.3619 10.27528 11.42933 
1 1 1   15  -11   19 o   9.3099   4.5436  -5.9022   3.6145  -2.6701   4.6987 -10.5875   5.6571   12.746   5.9116   10.977   5.4218 1.768423 8.021369 
1 1 1   15  -11   20 o   50.180   4.3778   35.447   5.6796   29.952   7.5300   42.699   8.6503   44.008   6.7688   53.085   6.3667 -9.077023 9.292584 
1 1 1   15  -10    0 o   80.429   3.9815   85.576   8.3628   96.905   12.370   76.040   11.349   84.875   5.6124   75.052   5.8364 9.823349 8.097064 
1 1 1   15  -10    1 o  120.711   3.7366  192.447   11.779  188.346   16.695  196.512   16.622  118.695   5.3860  121.312   5.2465 -2.618004 7.518995 
1 1 1   15  -10    2 o  106.086   3.7344  148.643   10.346  134.721   14.039  165.191   15.306  100.250   5.3820  111.210   5.2701 -10.95980 7.532597 
1 1 1   15  -10    3 o   30.522   7.3692   13.195   5.8073   15.410   8.7102   11.423   7.7919   32.705   9.5815   28.676   9.1906 4.028721 13.27682 
1 1 1   15  -10    4 o   61.554   4.4462   50.562   7.0992   37.755   9.8235   64.562   10.271   52.103   7.4300   69.125   5.7415 -17.02219 9.389876 
1 1 1   15  -10    5 o  100.039   3.8492  132.420   10.056  136.885   14.409  128.180   14.042  100.892   5.4892   97.601   5.5318 3.291336 7.793058 
1 1 1   15  -10    6 o   22.178   7.3552   6.5231   4.9688   5.7885   6.9656   7.2841   7.0899   22.814   8.5914   24.260   8.7476 -1.446417 12.26104 
1 1 1   15  -10    7 o   36.898   5.9074   18.821   5.5004   19.461   7.8401   18.201   7.7188   36.655   8.3736   35.403   8.4635 1.252621 11.90577 
1 1 1   15  -10    8 o   78.889   3.9782   82.905   8.1696   87.733   11.670   78.265   11.441   80.396   5.5929   75.792   5.8248 4.604095 8.075204 
1 1 1   15  -10    9 o   42.036   6.9936   24.967   7.4077   18.730   8.5468   43.800   14.852   35.459   9.1635   53.449   11.006 -17.98983 14.32173 
1 1 1   15  -10   12 o   14.905   6.3917   0.2431   4.4537   8.2854   6.6940  -6.1447   5.9658   24.517   8.5308   13.479   6.3804 11.03740 10.65292 
1 1 1   15  -10   13 o   55.602   4.3272   41.864   6.2339   48.779   8.9488   35.346   8.6891   59.193   5.8662   49.737   6.8734 9.456390 9.036333 
1 1 1   15  -10   14 o   34.291   6.0783   16.819   5.2440   17.654   7.5054   16.023   7.3299   33.901   8.4947   32.251   8.5604 1.650368 12.05987 
1 1 1   15  -10   15 o   24.006   6.9367   8.5326   4.5934   17.405   6.9528   1.6604   6.1189   33.718   8.0139   17.903   7.5780 15.81451 11.02946 
1 1 1   15  -10   16 o   19.338   6.7599   5.1036   4.2055   5.0974   5.9662   5.1098   5.9289   20.454   7.8903   20.439   7.8709 0.1477242E-01 11.14488 
1 1 1   15  -10   17 o   13.703   6.0335  -0.3839   4.1917  -6.6865   5.5313   8.1176   6.4242   12.324   5.9182   23.392   8.3384 -11.06808 10.22519 
1 1 1   15  -10   18 o   24.174   6.8934   8.9524   4.5646   7.7767   6.2839   10.266   6.6415   22.811   8.2338   25.364   8.5058 -2.552649 11.83830 
1 1 1   15  -10   19 o   24.409   6.6322   9.1995   4.3378   7.9870   5.5895   11.036   6.8782   22.648   7.8002   25.783   8.6560 -3.135157 11.65197 
1 1 1   15  -10   20 o   60.726   4.2510   51.454   6.6990   48.956   9.2704   54.184   9.6914   57.092   6.3239   60.158   6.2605 -3.065937 8.898626 
1 1 1   15  -10   21 o   42.863   4.8833   26.355   5.3688   31.141   7.4810   21.273   7.7093   45.134   6.5372   35.416   8.4528 9.718376 10.68576 
1 1 1   15   -9    0 o   97.146   3.8298  124.504   9.7161  119.486   13.806  129.428   13.677   94.457   5.6221   98.439   5.3400 -3.982422 7.753979 
1 1 1   15   -9    1 o  145.947   3.7326  280.849   14.227  289.797   20.570  272.643   19.697  147.510   5.3397  143.114   5.2702 4.396088 7.502522 
1 1 1   15   -9    2 o  118.325   3.7355  184.610   11.543  194.296   16.847  176.038   15.848  120.780   5.3411  114.992   5.2772 5.787987 7.508366 
1 1 1   15   -9    3 f   22.277   7.4624   6.4169   5.1119   15.639   7.5445  -1.4103   6.9506   33.134   8.6323   17.655   7.7716 15.47949 11.61530 
1 1 1   15   -9    4 o  131.968   3.6533  229.606   12.591  243.471   18.445  217.509   17.229  135.220   5.2233  127.837   5.1606 7.383324 7.342648 
1 1 1   15   -9    5 o   74.765   3.9767   74.058   7.7366   76.776   10.929   71.327   10.953   75.612   5.5742   72.778   5.8114 2.834305 8.052615 
1 1 1   15   -9    6 o   56.751   4.4933   42.979   6.6050   48.653   9.5263   37.727   9.1658   59.854   6.1837   52.390   6.8643 7.463280 9.238872 
1 1 1   15   -9    7 o   55.041   4.5791   40.523   6.5223   37.108   9.0705   44.179   9.3855   51.889   6.8620   56.854   6.4345 -4.964867 9.406912 
1 1 1   15   -9    8 o  143.798   3.6946  273.417   13.874  262.097   19.243  285.674   20.023  139.890   5.2672  146.059   5.2494 -6.168915 7.436354 
1 1 1   15   -9    9 o   31.821   6.3202   14.198   5.0669   8.2402   6.9041   21.153   7.4595   25.001   8.6657   38.506   7.6871 -13.50574 11.58386 
1 1 1   15   -9   10 o   94.100   3.7718  117.500   9.2690  120.348   13.454  114.926   12.788   94.254   5.4896   92.193   5.3342 2.060783 7.654383 
1 1 1   15   -9   13 o   22.386   7.7427   6.7398   5.5103   2.1574   6.8929   14.853   9.1719   19.448   8.1257   31.244   9.9669 -11.79651 12.85947 
1 1 1   15   -9   14 o   54.229   4.2218   39.752   5.9319   45.682   8.6724   34.539   8.1317   57.278   5.8813   49.421   6.4546 7.856216 8.732195 
1 1 1   15   -9   15 o   37.117   5.4319   19.326   5.1094   26.630   7.6661   13.489   6.8536   42.726   7.1212   29.669   8.4422 13.05685 11.04452 
1 1 1   15   -9   16 o   29.004   7.0586   12.570   5.2960   27.549   9.4227   5.6538   6.4030   42.015   8.8663   21.397   8.1942 20.61858 12.07298 
1 1 1   15   -9   17 o   53.356   4.5045   39.201   6.2180   45.116   8.9315   33.637   8.6618   56.019   6.2096   47.571   7.1971 8.447815 9.505662 
1 1 1   15   -9   18 o   76.858   3.9317   80.410   7.8651   73.074   10.512   89.738   11.854   71.719   5.6586   79.401   5.7558 -7.681839 8.071480 
1 1 1   15   -9   19 o   27.410   6.4741   11.383   4.5603   11.495   6.2191   11.252   6.7071   26.697   8.1628   26.302   8.5370 0.3945694 11.81151 
1 1 1   15   -9   20 o   46.119   4.6603   30.001   5.5359   28.049   7.4780   32.367   8.2346   42.772   6.9319   45.821   7.1120 -3.049038 9.931403 
1 1 1   15   -9   21 o   45.061   4.7450   28.861   5.4999   31.346   7.9269   26.555   7.6371   45.010   6.9689   40.967   7.4113 4.043491 10.17312 
1 1 1   15   -8    0 o  151.945   3.7239  304.003   14.777  294.902   20.603  313.643   21.205  149.019   5.2942  153.686   5.2833 -4.667297 7.479441 
1 1 1   15   -8    1 o   47.921   4.8472   30.707   5.9827   33.193   8.6269   28.403   8.3040   49.282   6.8915   45.416   7.2448 3.866291 9.999032 
1 1 1   15   -8    2 o  136.101   3.6503  243.825   12.974  229.989   17.802  259.500   18.949  131.650   5.1778  139.837   5.1888 -8.186737 7.330328 
1 1 1   15   -8    3 o   40.207   5.5555   21.892   5.6775   28.776   8.2330   15.649   7.8399   45.744   7.1237   33.234   8.8684 12.51034 11.37517 
1 1 1   15   -8    4 o   21.391   7.3490   5.7154   4.9602   13.118   7.1610  -1.1113   6.8771   30.537   8.6087   17.780   7.7807 12.75664 11.60388 
1 1 1   15   -8    5 o   67.684   4.0261   60.662   7.0844   62.312   10.150   59.095   9.8927   68.114   5.7600   66.317   5.7696 1.796883 8.152632 
1 1 1   15   -8    6 o   84.890   3.8068   95.031   8.4394   92.687   11.904   97.399   11.967   83.221   5.5084   85.361   5.3958 -2.139290 7.710867 
1 1 1   15   -8    7 o   76.988   3.9047   78.444   7.8248   75.988   10.995   80.965   11.139   75.227   5.6375   77.705   5.5250 -2.478348 7.893476 
1 1 1   15   -8    8 o   73.767   3.8976   72.095   7.4818   70.505   10.506   73.731   10.657   72.393   5.6008   74.059   5.5506 -1.665535 7.885311 
1 1 1   15   -8    9 o   76.858   3.9712   78.394   7.9437   81.824   11.551   75.317   10.942   77.864   5.7207   74.719   5.6491 3.145302 8.039822 
1 1 1   15   -8   10 o   72.197   3.9642   69.316   7.4456   67.677   10.534   70.952   10.525   70.632   5.7611   72.399   5.6107 -1.767441 8.041718 
1 1 1   15   -8   11 o   12.795   5.8459  -2.6068   4.3588  -5.9369   6.0469   0.9950   6.2888   13.822   6.5060   18.156   7.6836 -4.334643 10.06803 
1 1 1   15   -8   14 o   60.148   4.2299   48.725   6.6020   42.071   8.9386   56.713   9.7930   54.824   6.3614   64.010   5.9256 -9.185921 8.693668 
1 1 1   15   -8   15 o   46.449   4.6715   29.477   5.5899   29.192   8.3318   29.710   7.5382   44.823   7.3743   45.732   6.4943 -0.9086533 9.826252 
1 1 1   15   -8   16 o   21.144   6.7973   6.3444   4.2596   13.161   6.5197   1.2678   5.6264   29.366   8.1916   17.135   7.2605 12.23126 10.94607 
1 1 1   15   -8   17 o   41.883   4.9256   24.393   5.2847   18.793   7.3398   30.421   7.6152   34.886   8.1955   45.836   6.5479 -10.94952 10.49006 
1 1 1   15   -8   18 o   47.925   4.5321   31.728   5.6050   39.464   8.3483   25.379   7.5631   52.287   6.2369   41.084   7.3173 11.20270 9.614728 
1 1 1   15   -8   19 o   11.799   5.3740  -1.6920   3.6476   3.5517   5.1178  -7.1055   5.2000   18.163   7.2172   11.629   5.6225 6.534858 9.148827 
1 1 1   15   -8   20 o   34.712   5.4916   17.499   4.8125   18.316   6.4742   16.491   7.1945   34.144   7.4685   31.531   8.5305 2.613546 11.33786 
1 1 1   15   -8   21 o   26.611   6.7624   11.054   4.7093   16.274   6.9919   6.7193   6.3712   31.134   8.4038   21.438   8.1825 9.695457 11.72931 
1 1 1   15   -7    0 o   97.547   3.6201  125.151   9.2221  133.815   13.611  117.799   12.539  100.351   5.2116   94.167   5.1181 6.183846 7.304459 
1 1 1   15   -7    1 o   56.216   4.3084   41.923   6.2769   45.256   9.2127   39.036   8.5754   57.957   6.1822   53.771   6.2217 4.185909 8.770945 
1 1 1   15   -7    2 o   99.709   3.6329  130.763   9.4597  131.563   13.561  130.004   13.202   99.495   5.2375   98.938   5.1273 0.5568390 7.329467 
1 1 1   15   -7    3 o  162.218   3.7028  346.227   15.686  344.235   22.180  348.220   22.188  161.127   5.2711  162.070   5.2422 -0.9435577 7.434076 
1 1 1   15   -7    4 o   35.749   5.9027   17.436   5.3183   24.438   7.4513   10.165   7.5932   42.165   7.0132   27.676   9.0883 14.48899 11.47970 
1 1 1   15   -7    5 o   99.939   3.6762  131.443   9.5947  124.466   13.148  139.390   14.033   96.733   5.2241  102.368   5.2668 -5.635132 7.418297 
1 1 1   15   -7    6 o   49.531   4.6575   32.734   5.9538   31.647   8.6505   33.714   8.2069   48.022   7.1128   49.796   6.4634 -1.773781 9.610785 
1 1 1   15   -7    7 o   57.040   4.3650   43.247   6.4528   46.513   9.3320   40.255   8.9324   58.663   6.1846   54.464   6.4023 4.199219 8.901571 
1 1 1   15   -7    8 o   17.582   6.8193   2.7591   4.4753   2.5672   6.5691   2.9253   6.1135   19.922   8.0862   19.696   7.8683 0.2265854 11.28261 
1 1 1   15   -7    9 o   47.367   7.0686   30.990   8.4763   0.0000   0.0000   30.990   8.4763  ?   ?    47.367   7.0686 0.000000 7.068590 
1 1 1   15   -7   10 f   34.460   5.8528   16.363   5.0787   15.025   6.9939   17.856   7.3870   32.383   8.2475   35.334   8.1688 -2.950222 11.60816 
1 1 1   15   -7   11 o  105.689   3.7145  147.846   10.252  132.979   14.006  165.008   15.048   99.349   5.4188  110.944   5.1939 -11.59548 7.505959 
1 1 1   15   -7   12 o   30.845   6.3588   13.406   4.9520   15.437   7.0771   11.457   6.9315   32.556   8.2991   28.249   8.6137 4.306871 11.96120 
1 1 1   15   -7   15 f   45.294   4.6549   27.944   5.4278   26.376   7.7977   29.417   7.5600   42.795   7.2351   45.616   6.5326 -2.821560 9.747908 
1 1 1   15   -7   16 o   74.055   3.8782   73.734   7.4742   92.744   11.600   60.242   9.7731   81.958   5.4510   65.787   5.7462 16.17130 7.920328 
1 1 1   15   -7   17 o   54.606   6.0641   42.236   8.5016   0.0000   0.0000   42.236   8.5016  ?   ?    54.606   6.0641 0.000000 6.064083 
1 1 1   15   -7   18 o   19.579   6.4947   5.3932   3.8741   1.3955   5.1135   10.779   5.9354   16.465   6.9461   26.477   7.9480 -10.01144 10.55555 
1 1 1   15   -7   19 o   73.895   3.9311   74.279   7.5588   69.682   10.327   79.584   11.094   70.051   5.6942   74.861   5.7179 -4.809631 8.069577 
1 1 1   15   -7   20 o   45.406   4.5371   28.769   5.3081   30.862   7.5890   26.765   7.4271   45.535   6.5721   42.015   7.0165 3.520393 9.613683 
1 1 1   15   -7   21 o   16.894   6.6130   3.2884   4.2386  -2.7232   5.7571   10.404   6.2635   14.262   6.5896   25.209   8.2531 -10.94696 10.56109 
1 1 1   15   -7   22 o   29.347   6.4347   13.210   4.7957   14.258   6.9551   12.260   6.6216   28.926   8.5857   26.949   8.4534 1.977818 12.04884 
1 1 1   15   -6    0 o  111.686   3.5260  163.892   10.284  157.651   14.324  170.532   14.775  109.192   5.0232  113.577   4.9812 -4.385040 7.074234 
1 1 1   15   -6    1 o   28.653   6.7198   11.388   4.9413   15.594   6.9950   7.1998   6.9811   33.369   8.1069   24.515   8.6972 8.854736 11.88964 
1 1 1   15   -6    2 o   43.098   4.9086   24.854   5.4262   24.246   7.7046   25.452   7.6434   41.973   7.2936   43.099   7.0334 -1.126591 10.13243 
1 1 1   15   -6    3 o   64.758   4.0770   55.439   6.8596   61.997   9.8878   49.354   9.5242   68.137   5.6065   60.613   6.0996 7.523430 8.284866 
1 1 1   15   -6    4 o   72.717   3.8766   69.780   7.3352   72.338   10.374   67.224   10.373   73.673   5.4304   70.949   5.6449 2.724457 7.832839 
1 1 1   15   -6    5 o   30.977   6.3460   13.243   4.9610   16.274   7.0457   10.262   6.9866   34.066   8.0478   27.563   8.6890 6.503220 11.84333 
1 1 1   15   -6    6 o   30.956   6.5257   13.264   5.1093   9.1721   7.0987   17.663   7.3596   26.473   8.7920   35.471   8.1200 -8.998463 11.96801 
1 1 1   15   -6    7 o   40.289   5.2435   21.881   5.3863   22.042   7.1772   21.673   8.1501   39.938   7.1436   39.297   8.2064 0.6406136 10.88008 
1 1 1   15   -6    8 o  113.035   3.6037  168.196   10.638  184.549   15.907  154.964   14.308  117.900   5.1663  108.071   5.0698 9.829796 7.238293 
1 1 1   15   -6    9 o   88.268   3.7966  102.736   8.7517  108.923   12.879   97.428   11.929   90.253   5.4904   85.382   5.3772 4.870636 7.685014 
1 1 1   15   -6   10 o   52.847   4.5914   37.320   6.2736   34.346   8.8421   40.334   8.9027   49.941   6.9695   54.398   6.3884 -4.456909 9.454343 
1 1 1   15   -6   11 o   55.078   4.4443   40.549   6.3381   44.683   9.1793   36.781   8.7622   57.218   6.2444   51.704   6.6429 5.514099 9.117018 
1 1 1   15   -6   12 o  101.647   3.6891  136.786   9.7928  137.236   13.967  136.351   13.734  100.945   5.3168  100.660   5.2428 0.2846527 7.466952 
1 1 1   15   -6   13 o   42.498   6.6517   25.265   7.1402   30.514   8.8153   15.252   12.175   46.383   7.5362   32.572   11.493 13.81062 13.74370 
1 1 1   15   -6   15 o   18.145   6.8036   3.6786   4.3591   4.5176   6.1631   2.8387   6.1663   20.663   8.0058   19.233   7.8240 1.429552 11.19406 
1 1 1   15   -6   16 o   26.224   6.5615   9.9748   4.4826   13.196   6.5309   7.1059   6.1637   29.657   8.1710   22.982   8.1702 6.674967 11.55501 
1 1 1   15   -6   17 o   22.634   8.0129   7.0484   5.9226   7.0484   5.9226   0.0000   0.0000   22.634   8.0129  ?   ?  0.000000 8.012888 
1 1 1   15   -6   18 o   44.505   4.6633   27.332   5.3395   19.093   7.3048   36.784   7.8243   35.247   8.1050   50.854   6.0075 -15.60675 10.08868 
1 1 1   15   -6   19 o   87.776   3.7492  104.007   8.5942   88.777   11.331  124.636   13.187   79.471   5.4934   94.353   5.3741 -14.88194 7.684932 
1 1 1   15   -6   20 o   34.839   5.5308   17.497   4.8640   25.004   7.1095   10.891   6.6690   40.781   6.9231   26.093   8.5149 14.68790 10.97413 
1 1 1   15   -6   21 f   49.807   4.3203   34.500   5.5639   29.826   7.6074   39.876   8.1586   44.409   6.7740   52.055   6.1181 -7.646652 9.127946 
1 1 1   15   -6   22 o   23.062   6.6258   8.2263   4.2017   12.954   6.3530   4.5503   5.6018   27.950   8.1814   19.136   7.5675 8.814257 11.14459 
1 1 1   15   -5    0 o   60.650   4.1151   48.621   6.4792   44.537   9.1907   52.657   9.1356   57.579   6.2104   62.808   5.6294 -5.229111 8.382008 
1 1 1   15   -5    1 o   21.889   6.9139   6.3212   4.4219   6.0045   5.8657   6.7380   6.7299   22.517   7.9740   23.923   8.5338 -1.405779 11.67949 
1 1 1   15   -5    2 o   97.410   3.5830  124.639   9.1147  126.680   12.956  122.640   12.825   97.782   5.0913   96.197   5.1236 1.584969 7.223031 
1 1 1   15   -5    3 o   42.657   4.8762   24.328   5.3345   26.425   7.8872   22.561   7.2422   43.943   7.1162   40.534   7.1003 3.408825 10.05257 
1 1 1   15   -5    4 o   75.822   3.7674   75.586   7.4598   67.654   10.175   84.804   10.969   71.252   5.5111   79.880   5.2882 -8.627716 7.637867 
1 1 1   15   -5    5 o   72.118   3.8255   68.600   7.1791   65.914   10.037   71.413   10.272   70.308   5.5108   73.225   5.4100 -2.916862 7.722505 
1 1 1   15   -5    6 o   81.785   3.8145   87.997   8.1472   79.581   11.425   96.703   11.621   77.220   5.7060   85.299   5.2421 -8.079033 7.748400 
1 1 1   15   -5    7 o   19.428   6.9661   4.3425   4.4900   17.065   6.9643  -4.7069   5.8737   34.926   7.8290   14.324   6.6314 20.60280 10.26003 
1 1 1   15   -5    8 o   83.839   3.7514   92.536   8.2136   86.397   11.592   98.726   11.640   80.441   5.5519   86.126   5.1996 -5.685440 7.606533 
1 1 1   15   -5    9 o   50.145   4.5197   33.514   5.8551   39.659   8.6691   28.360   7.9397   54.117   6.2489   45.459   6.9051 8.658119 9.312811 
1 1 1   15   -5   10 o   74.149   3.8998   72.752   7.5251   79.854   10.936   66.364   10.371   77.219   5.4580   70.280   5.6997 6.939194 7.891525 
1 1 1   15   -5   11 o   54.126   4.2936   39.053   6.0194   41.778   8.6765   36.524   8.3577   55.440   6.0933   51.719   6.3193 3.721272 8.778484 
1 1 1   15   -5   12 f   98.487   3.6688  128.266   9.4362  136.052   13.549  120.932   13.149  100.689   5.1701   94.833   5.3311 5.855934 7.426338 
1 1 1   15   -5   13 o   34.762   5.5713   16.666   4.8869   12.531   6.7852   21.123   7.0444   29.447   8.4073   38.610   7.2528 -9.162773 11.10338 
1 1 1   15   -5   15 o   43.282   9.9681   28.626   11.035   0.0000   0.0000   28.626   11.035  ?   ?    43.282   9.9681 0.000000 9.968111 
1 1 1   15   -5   16 o   37.908   5.2651   19.896   5.0716   11.503   6.4420   33.578   8.2248   27.857   8.2618   48.704   6.6395 -20.84762 10.59902 
1 1 1   15   -5   17 o   26.996   6.5046   10.617   4.5317   5.8809   5.8798   17.547   7.1121   21.484   7.9319   34.082   8.1084 -12.59855 11.34285 
1 1 1   15   -5   18 o   37.628   7.5182   21.171   7.1293   0.0000   0.0000   21.171   7.1293  ?   ?    37.628   7.5182 0.000000 7.518156 
1 1 1   15   -5   19 o   69.361   3.9780   65.322   7.1756   65.295   10.099   65.351   10.198   67.964   5.7435   67.940   5.8033 0.2421570E-01 8.164904 
1 1 1   15   -5   20 o   22.329   6.7273   7.4651   4.2465   6.4789   5.9739   8.4725   6.0377   21.581   7.9896   23.637   8.1088 -2.056004 11.38360 
1 1 1   15   -5   21 o   44.849   4.6048   28.181   5.3167   20.070   7.1550   38.183   7.9447   35.489   7.9210   51.056   6.0780 -15.56693 9.984182 
1 1 1   15   -5   22 o   21.082   6.4886   6.7517   3.9222   9.8062   6.0129   4.4895   5.1747   24.605   8.0879   18.833   7.3249 5.772106 10.91183 
1 1 1   15   -4    0 o   28.190   6.3229   10.959   4.5402   9.8195   6.2812   12.206   6.5700   26.936   8.1966   29.688   8.2021 -2.751165 11.59566 
1 1 1   15   -4    1 o   23.265   6.6739   7.3736   4.2659   5.7693   5.7243   9.3776   6.3977   22.177   7.8747   26.487   8.3093 -4.310184 11.44797 
1 1 1   15   -4    2 o  138.944   3.5298  253.445   12.808  272.403   18.780  236.958   17.513  143.658   5.0058  133.986   5.0051 9.671616 7.078751 
1 1 1   15   -4    3 o   44.015   4.6122   25.806   5.2228   29.888   7.4027   21.760   7.3697   47.067   6.1712   39.753   7.3701 7.313885 9.612645 
1 1 1   15   -4    4 o  142.558   3.5264  266.868   13.129  276.458   19.171  258.399   18.016  144.661   5.0745  139.902   4.9311 4.759552 7.075747 
1 1 1   15   -4    5 o  129.277   3.5553  219.530   12.003  236.525   17.733  205.159   16.306  133.775   5.0758  124.609   5.0109 9.166092 7.132519 
1 1 1   15   -4    6 o   90.726   3.5899  108.161   8.5056  109.540   12.168  106.843   11.894   90.860   5.1494   89.746   5.0957 1.114265 7.244470 
1 1 1   15   -4    7 o  150.681   3.6308  298.465   14.287  317.172   21.158  282.785   19.370  154.775   5.2346  146.205   5.0732 8.569733 7.289620 
1 1 1   15   -4    8 o  110.853   3.5864  161.589   10.382  157.528   14.837  165.486   14.534  109.029   5.2109  111.821   4.9770 -2.791817 7.205787 
1 1 1   15   -4    9 o  111.406   3.5701  163.288   10.387  164.873   14.837  161.765   14.546  111.511   5.0947  110.473   5.0419 1.038879 7.167756 
1 1 1   15   -4   10 o   26.847   6.5922   10.052   4.5880   6.4598   6.5269   13.561   6.4506   23.340   8.3958   31.011   7.9330 -7.671545 11.55082 
1 1 1   15   -4   11 o  107.328   3.5833  151.867   10.044  150.547   14.262  153.166   14.146  106.325   5.1364  107.281   5.0492 -0.9560089 7.202553 
1 1 1   15   -4   12 o   95.911   3.5975  121.490   9.0109  113.297   12.265  131.098   13.282   91.952   5.1281   98.916   5.1595 -6.963982 7.274449 
1 1 1   15   -4   13 o   47.661   4.4096   30.493   5.4263   28.209   7.2551   33.392   8.1748   45.181   6.3219   49.134   6.5327 -3.953182 9.090840 
1 1 1   15   -4   16 o   36.400   5.4108   18.394   4.9870   13.214   6.7383   24.668   7.4157   29.793   8.3339   41.468   7.1033 -11.67468 10.95038 
1 1 1   15   -4   17 o   17.141   6.4931   3.2341   3.9931  -0.4708   4.9765   9.9307   6.6907   15.063   6.6045   25.989   8.5310 -10.92640 10.78878 
1 1 1   15   -4   18 o   44.075   7.0395   28.367   7.8299   28.367   7.8299   0.0000   0.0000   44.075   7.0395  ?   ?  0.000000 7.039470 
1 1 1   15   -4   19 o   67.958   3.9269   62.603   6.9396   68.380   9.8594   56.930   9.7693   69.879   5.4457   63.293   5.9813 6.586102 8.088946 
1 1 1   15   -4   20 o   34.251   5.8904   17.027   5.0788   28.469   7.5772   7.6943   6.8437   43.784   6.8514   23.126   8.5536 20.65768 10.95927 
1 1 1   15   -4   21 o   11.824   5.4207  -1.9655   3.7912  -2.2801   5.1204  -1.5838   5.6402   13.734   6.2978   14.842   6.7302 -1.107501 9.217220 
1 1 1   15   -4   22 o   43.592   4.8953   26.979   5.4766   25.687   8.0725   28.080   7.4545   40.021   8.0033   42.910   6.8851 -2.888405 10.55738 
1 1 1   15   -3    0 o  132.413   3.4459  230.040   11.916  219.537   16.523  241.424   17.202  129.040   4.9030  135.329   4.8673 -6.289307 6.908640 
1 1 1   15   -3    1 o   90.638   3.5424  107.819   8.3850  108.176   11.824  107.457   11.893   90.421   5.0271   90.108   5.0746 0.3128662 7.142994 
1 1 1   15   -3    2 f   69.524   3.8214   63.683   6.9117   59.162   9.8063   68.147   9.7433   66.636   5.6896   71.653   5.2433 -5.016838 7.737175 
1 1 1   15   -3    3 o  163.392   3.5820  350.477   15.285  350.124   21.879  350.814   21.361  162.847   5.1447  163.051   5.0165 -0.2042999 7.185668 
1 1 1   15   -3    4 o  174.263   3.6679  398.836   16.692  382.708   23.188  416.185   24.049  170.199   5.2168  177.499   5.1881 -7.299408 7.357458 
1 1 1   15   -3    5 o   58.927   3.9836   45.869   6.0943   44.196   8.6466   47.521   8.5910   57.455   5.8441   59.661   5.5787 -2.206043 8.079276 
1 1 1   15   -3    6 o  146.764   3.5619  282.952   13.652  297.909   20.131  270.216   18.576  150.110   5.1353  143.018   4.9736 7.092270 7.148952 
1 1 1   15   -3    7 o   88.088   3.5686  101.957   8.2095  105.775   11.881   98.467   11.357   89.289   5.1163   86.152   5.0702 3.137657 7.203024 
1 1 1   15   -3    8 o   73.523   3.7593   71.287   7.1939   67.233   9.9168   75.789   10.452   71.026   5.3865   75.446   5.3392 -4.419815 7.584256 
1 1 1   15   -3    9 o  100.566   3.5170  132.993   9.2366  129.924   13.096  136.029   13.029   98.896   5.0881  101.368   4.9217 -2.471458 7.078983 
1 1 1   15   -3   10 o   25.261   6.7970   8.8658   4.5824   7.1495   6.1823   10.958   6.8266   23.819   8.2033   28.165   8.5394 -4.346561 11.84129 
1 1 1   15   -3   11 o   60.089   4.0831   47.923   6.3694   53.938   9.2004   42.387   8.8267   63.325   5.6218   55.914   6.1463 7.411472 8.329556 
1 1 1   15   -3   12 o   69.934   3.8537   64.853   7.0110   63.811   9.8254   65.934   10.007   68.823   5.5129   69.962   5.5221 -1.138718 7.802919 
1 1 1   15   -3   13 o  102.725   3.5796  139.541   9.6029  136.997   13.475  142.167   13.689  101.002   5.1253  103.030   5.0876 -2.028191 7.221679 
1 1 1   15   -3   15 o   17.621   7.5421   0.5479   6.1807  -9.0881   12.239   3.8466   7.1609   19.941   9.3446   21.128   8.4890 -1.186735 12.62479 
1 1 1   15   -3   16 o   37.188   5.0135   19.016   4.7449   18.365   6.4201   19.800   7.0439   35.673   7.1406   36.875   7.5682 -1.202431 10.40509 
1 1 1   15   -3   17 o   25.413   6.5036   9.3766   4.3342   6.8812   5.7367   12.695   6.6157   22.498   7.8934   29.022   8.3070 -6.524841 11.45914 
1 1 1   15   -3   18 o   20.949   6.6997   6.2358   4.1422   5.0162   5.3953   7.9866   6.4647   20.197   7.5699   23.757   8.3757 -3.560457 11.28964 
1 1 1   15   -3   19 o   41.040   4.8345   23.404   5.0821   16.896   6.6997   32.224   7.7992   33.197   7.8511   47.182   6.5024 -13.98555 10.19415 
1 1 1   15   -3   20 o   12.575   5.6810  -1.4594   3.9759  -4.9844   5.2062   3.4732   6.1585   12.578   5.9556   19.097   7.7994 -6.518798 9.813222 
1 1 1   15   -3   21 o   45.535   4.7118   29.073   5.5220   28.510   7.7061   29.666   7.9167   43.359   7.0475   44.200   7.0987 -0.8412018 10.00296 
1 1 1   15   -3   22 o   59.244   4.3304   48.777   6.6534   41.810   9.3397   55.956   9.4805   52.396   7.0007   61.886   5.9389 -9.489975 9.180427 
1 1 1   15   -2    0 o  129.707   3.4220  220.683   11.591  232.110   16.974  210.698   15.867  132.708   4.8978  126.461   4.8045 6.247063 6.860888 
1 1 1   15   -2    1 o  103.028   3.4147  139.234   9.1876  146.913   13.414  132.449   12.610  105.585   4.8648  100.262   4.8158 5.323105 6.845304 
1 1 1   15   -2    2 o   85.051   3.5014   94.912   7.7771  104.176   11.380   86.793   10.653   88.762   4.9286   80.966   5.0637 7.796501 7.066247 
1 1 1   15   -2    3 o  128.829   3.4387  217.752   11.569  214.637   16.450  220.801   16.273  127.582   4.9373  129.432   4.8144 -1.850212 6.896029 
1 1 1   15   -2    4 o  100.440   3.4947  132.400   9.1667  128.994   12.985  135.783   12.942   98.743   5.0525  101.470   4.8840 -2.727768 7.027180 
1 1 1   15   -2    5 o   79.114   3.6136   82.192   7.4659   87.140   10.810   77.678   10.324   81.071   5.1322   76.510   5.1976 4.561089 7.304449 
1 1 1   15   -2    6 o   69.917   3.7013   64.409   6.7342   76.064   10.234   55.507   8.9435   75.681   5.2096   64.563   5.3526 11.11741 7.469244 
1 1 1   15   -2    7 o   95.441   3.5033  119.642   8.7319  135.501   13.209  107.332   11.637  101.264   4.9947   89.999   4.9706 11.26500 7.046568 
1 1 1   15   -2    8 o  248.139   4.2092  811.198   27.277  850.807   40.479  778.253   36.917  252.870   6.1296  242.056   5.8401 10.81387 8.466336 
1 1 1   15   -2    9 o   53.707   4.3481   38.301   6.0462   38.596   8.5273   38.002   8.5741   53.457   6.2248   53.013   6.3176 0.4439392 8.869028 
1 1 1   15   -2   10 o  115.694   3.5275  176.109   10.658  184.513   15.535  168.636   14.649  117.959   5.0430  112.793   4.9733 5.165550 7.082757 
1 1 1   15   -2   11 o  128.594   3.5173  217.796   11.812  221.029   16.902  214.709   16.514  128.973   5.0181  127.135   4.9740 1.838074 7.065534 
1 1 1   15   -2   12 o   32.450   5.7955   14.522   4.7311   20.239   6.7300   8.9364   6.6522   38.061   7.0299   25.772   8.5087 12.28901 11.03706 
1 1 1   15   -2   13 o   89.997   3.6439  107.130   8.5642   96.235   11.596  120.204   12.703   84.557   5.2775   94.595   5.1616 -10.03820 7.382051 
1 1 1   15   -2   15 o   77.728   3.7409   80.274   7.5935   78.695   10.723   81.861   10.755   76.065   5.4340   77.641   5.3365 -1.576118 7.616174 
1 1 1   15   -2   16 o   21.526   6.5375   6.5129   3.9985   1.0022   5.1575   14.816   6.3307   16.552   6.9790   31.763   7.7098 -15.21069 10.39935 
1 1 1   15   -2   17 o   43.618   4.5773   25.982   5.1363   26.333   7.3327   25.643   7.1968   42.854   6.7774   42.298   6.7414 0.5556526 9.559295 
1 1 1   15   -2   18 o   34.983   5.4535   17.237   4.8199   18.613   6.8572   15.894   6.7762   35.233   7.6702   32.305   8.0586 2.927082 11.12536 
1 1 1   15   -2   19 o   31.963   8.0301   15.770   6.6943   0.0000   0.0000   15.770   6.6943  ?   ?    31.963   8.0301 0.000000 8.030060 
1 1 1   15   -2   20 o   20.163   6.6492   5.8457   4.0628   6.4681   5.3384   4.9889   6.2631   21.370   7.6030   20.445   8.0282 0.9252625 11.05698 
1 1 1   15   -2   21 o   67.943   4.0665   63.373   7.1822   61.467   10.021   65.386   10.299   65.135   5.9572   67.222   5.9273 -2.087578 8.403608 
1 1 1   15   -2   22 o   40.174   5.2862   23.214   5.4114   20.702   7.8195   25.523   7.4965   35.374   8.5576   40.529   7.3535 -5.155285 11.28302 
1 1 1   15   -1    0 o   70.312   3.6984   65.065   6.7671   68.842   9.7913   61.611   9.3633   72.051   5.2395   68.128   5.3045 3.922867 7.455865 
1 1 1   15   -1    1 o   51.363   4.1278   34.890   5.4900   38.755   8.1793   31.721   7.4063   53.811   5.9182   48.612   5.9587 5.198368 8.398259 
1 1 1   15   -1    2 o   87.837   3.4028  101.193   7.8056   95.991   11.051  106.373   11.027   85.190   4.9888   89.752   4.7213 -4.561417 6.868655 
1 1 1   15   -1    3 o   35.836   5.0187   17.255   4.5680   19.785   6.5644   14.880   6.3606   38.020   6.8640   32.753   7.5854 5.266476 10.22999 
1 1 1   15   -1    4 o   48.336   4.3173   30.978   5.3924   26.566   7.3733   36.051   7.9066   44.261   6.5789   51.848   5.9469 -7.586246 8.868397 
1 1 1   15   -1    5 o  162.760   3.5771  347.794   15.205  366.244   22.422  332.087   20.688  166.535   5.1556  158.634   4.9937 7.900772 7.177517 
1 1 1   15   -1    6 f  116.898   3.4603  179.397   10.564  188.577   15.571  171.570   14.379  119.506   4.9892  114.030   4.8285 5.476112 6.943100 
1 1 1   15   -1    7 o  203.011   3.8542  541.924   20.434  541.796   29.287  542.046   28.524  202.235   5.5452  202.358   5.3975 -0.1226044 7.738391 
1 1 1   15   -1    8 o  171.532   3.6733  386.783   16.455  387.376   23.344  386.198   23.199  171.079   5.2249  170.829   5.2001 0.2493286 7.371603 
1 1 1   15   -1    9 o   60.159   4.0181   47.884   6.2764   41.474   8.3993   55.989   9.4446   55.539   5.8804   64.683   5.6478 -9.143856 8.153316 
1 1 1   15   -1   10 o   84.738   3.5961   94.496   7.9579   94.132   11.027   94.893   11.496   84.114   5.0434   84.392   5.2419 -0.2779388 7.274127 
1 1 1   15   -1   11 o   57.718   3.9794   44.182   5.9615   43.032   8.4139   45.342   8.4480   56.476   5.7865   58.029   5.6461 -1.553169 8.084620 
1 1 1   15   -1   12 o   37.831   5.1380   19.420   4.9448   17.520   6.7638   21.602   7.2473   35.186   7.5843   39.245   7.3411 -4.059254 10.55528 
1 1 1   15   -1   13 o   43.506   4.6394   25.500   5.1899   23.322   6.8493   28.435   7.9531   40.939   6.6335   45.159   6.9679 -4.220268 9.620490 
1 1 1   15   -1   15 o   83.759   3.6387   93.136   7.9593   96.573   11.260   89.702   11.253   84.471   5.1285   81.286   5.3303 3.185623 7.396874 
1 1 1   15   -1   16 o   16.897   6.3396   3.1289   3.7860   3.1804   5.1201   3.0668   5.6236   18.414   7.2497   18.845   7.5401 -0.4312744 10.45998 
1 1 1   15   -1   17 o   46.513   4.4490   29.448   5.3384   23.942   7.1601   36.340   8.0105   40.707   6.9868   50.825   6.1611 -10.11715 9.315293 
1 1 1   15   -1   18 o   25.311   6.5560   9.4003   4.3682   13.762   6.5176   5.8434   5.8858   30.018   8.1185   21.352   7.9254 8.665510 11.34556 
1 1 1   15   -1   20 o   43.455   4.7110   26.307   5.2606   25.515   7.3571   27.135   7.5249   41.257   7.0836   42.629   7.0024 -1.372868 9.960485 
1 1 1   15   -1   21 o   47.935   4.6806   32.178   5.7846   27.861   8.0399   36.812   8.3292   42.429   7.5317   49.762   6.5700 -7.332611 9.994575 
1 1 1   15   -1   22 o   34.326   5.7200   17.279   4.9471   23.814   7.4040   12.009   6.6493   38.961   7.5495   26.938   8.4744 12.02282 11.34951 
1 1 1   15    0    0 o   95.960   3.4460  120.771   8.6356  127.475   12.362  114.381   12.068   98.382   4.8116   93.033   4.9854 5.348328 6.928563 
1 1 1   15    0    1 o   65.676   3.7401   56.797   6.3883   64.397   9.3718   50.201   8.7310   69.689   5.1866   61.420   5.5016 8.269588 7.560979 
1 1 1   15    0    2 o  141.722   3.4365  263.444   12.719  258.659   17.962  268.255   18.012  140.104   4.9092  142.699   4.8334 -2.595016 6.889248 
1 1 1   15    0    3 o   51.923   4.0751   35.646   5.4813   31.024   7.4818   41.000   8.0532   48.027   6.1030   55.415   5.6436 -7.387383 8.312400 
1 1 1   15    0    4 o  137.280   3.4387  247.260   12.328  281.107   18.643  220.955   16.435  146.020   4.8888  129.465   4.8610 16.55510 6.894127 
1 1 1   15    0    5 o  116.141   3.4047  176.995   10.326  189.705   15.107  165.848   14.148  119.943   4.8228  112.146   4.8308 7.797234 6.826134 
1 1 1   15    0    6 o  173.727   3.6394  396.442   16.512  400.030   23.654  393.032   23.060  173.972   5.2063  172.478   5.1195 1.493927 7.301669 
1 1 1   15    0    7 o  102.289   3.4685  137.395   9.2655  133.991   12.941  140.977   13.273  100.728   4.9194  103.320   4.9190 -2.592415 6.956758 
1 1 1   15    0    8 o  159.290   3.6096  333.480   15.015  343.082   21.643  324.570   20.849  161.027   5.1467  156.642   5.0966 4.384552 7.243179 
1 1 1   15    0    9 o   33.088   5.5123   14.905   4.5956   10.527   6.3741   19.644   6.6319   27.651   8.2221   37.723   6.9893 -10.07215 10.79134 
1 1 1   15    0   10 o   21.903   6.5197   6.5223   4.0063   5.2693   5.1885   8.3725   6.3048   21.078   7.4958   25.198   8.2818 -4.120392 11.17029 
1 1 1   15    0   11 o   35.397   5.2424   17.018   4.6996   12.213   6.3157   22.981   7.0347   29.422   8.0061   40.776   6.8490 -11.35307 10.53595 
1 1 1   15    0   12 o   41.939   4.8302   23.711   5.1936   17.401   6.9471   31.706   7.8198   34.983   7.8027   48.075   6.3865 -13.09166 10.08315 
1 1 1   15    0   15 o   40.171   4.8257   21.980   4.9612   20.891   6.8094   23.213   7.2429   38.284   7.0712   40.377   7.1296 -2.092693 10.04159 
1 1 1   15    0   16 o   60.731   3.9182   49.458   6.1811   43.434   8.3903   56.607   9.1406   56.013   5.8208   64.195   5.5056 -8.181816 8.012089 
1 1 1   15    0   17 o   28.551   6.2065   11.737   4.4956   12.851   6.0276   10.341   6.7488   29.329   7.7523   26.437   8.5619 2.891184 11.55005 
1 1 1   15    0   18 o   53.880   4.2025   39.464   5.8665   39.669   8.3144   39.260   8.2787   52.880   6.1347   52.599   6.1426 0.2809143 8.681320 
1 1 1   15    0   19 o   71.171   3.9263   68.621   7.2694   69.256   10.258   67.981   10.303   70.174   5.6455   69.445   5.7321 0.7286377 8.045393 
1 1 1   15    0   20 o   28.784   6.6364   12.460   4.8865   15.928   7.1546   9.4283   6.6898   31.451   8.5059   24.706   8.5320 6.744543 12.04767 
1 1 1   15    0   21 o   15.351   6.3203   1.8324   4.0852  -0.5947   5.5096   4.7960   6.0883   15.263   6.8077   19.868   7.8791 -4.605009 10.41268 
1 1 1   15    0   22 o   29.792   6.5249   13.532   4.9360   22.968   7.4321   6.0859   6.6026   38.049   7.7428   21.137   8.2592 16.91291 11.32100 
1 1 1   15    1    0 o   42.953   4.3859   24.509   4.8508   30.996   7.0859   18.789   6.6546   48.097   5.7556   36.987   7.1480 11.11027 9.177204 
1 1 1   15    1    1 o   83.884   3.4593   92.291   7.5781   87.624   10.579   97.208   10.860   81.390   5.0016   85.769   4.8687 -4.379128 6.979946 
1 1 1   15    1    2 o  102.973   3.3572  139.049   9.0280  137.092   12.756  141.014   12.779  102.020   4.7877  103.480   4.7289 -1.459915 6.729357 
1 1 1   15    1    3 o  102.957   3.3223  139.012   8.9329  136.994   12.635  141.029   12.631  101.979   4.7444  103.483   4.6737 -1.504341 6.659791 
1 1 1   15    1    4 o   96.739   3.4289  122.783   8.6626  122.538   12.404  123.017   12.103   96.270   4.9505   96.610   4.7971 -0.3399887 6.893418 
1 1 1   15    1    5 o  119.030   3.3868  185.909   10.528  187.094   14.957  184.744   14.820  119.114   4.8084  118.367   4.7944 0.7470779 6.790203 
1 1 1   15    1    6 o  149.240   3.5020  292.443   13.649  288.380   19.207  296.587   19.399  147.785   4.9766  149.880   4.9562 -2.094864 7.023579 
1 1 1   15    1    7 o   70.600   3.7205   65.688   6.8355   64.659   9.5615   66.764   9.7758   69.717   5.2911   70.841   5.3230 -1.124069 7.505349 
1 1 1   15    1    8 o   69.764   3.6995   64.174   6.7160   72.810   10.056   57.222   9.0233   73.975   5.2393   65.517   5.3196 8.457504 7.466516 
1 1 1   15    1    9 o  144.872   3.5336  275.979   13.369  288.056   19.540  265.349   18.331  147.463   5.0739  141.578   4.9580 5.885651 7.094049 
1 1 1   15    1   10 o   64.543   3.9062   55.117   6.5531   51.454   9.2553   58.800   9.2798   61.864   5.7963   66.285   5.4079 -4.421360 7.927357 
1 1 1   15    1   11 o   39.742   6.8134   21.869   6.8170   0.0000   0.0000   21.869   6.8170  ?   ?    39.742   6.8134 0.000000 6.813380 
1 1 1   15    1   12 o   32.139   5.8535   14.291   4.7320   16.642   6.7263   11.986   6.6583   34.189   7.7165   29.019   8.3418 5.170109 11.36352 
1 1 1   15    1   14 o   59.006   4.0767   46.545   6.2436   48.014   8.7467   45.018   8.9153   59.284   5.7206   57.236   6.0564 2.047558 8.330998 
1 1 1   15    1   15 o   28.198   6.1174   11.274   4.3754   7.9058   6.0192   15.048   6.3712   24.008   8.0973   32.122   7.6960 -8.113359 11.17116 
1 1 1   15    1   16 o   64.491   3.9315   55.815   6.5898   64.168   9.5380   48.186   9.1152   68.380   5.3847   58.845   6.0160 9.534512 8.073908 
1 1 1   15    1   17 o  105.061   3.6012  147.513   9.8806  149.650   14.044  145.419   13.903  104.580   5.1423  102.939   5.1885 1.641182 7.305044 
1 1 1   15    1   18 o   57.644   4.1549   45.153   6.2129   45.464   8.7401   44.835   8.8334   56.680   5.9956   56.195   6.1180 0.4844856 8.566047 
1 1 1   15    1   19 o   65.101   4.0759   57.682   6.8947   68.321   9.9906   48.008   9.5270   69.713   5.5331   57.657   6.4370 12.05547 8.488240 
1 1 1   15    1   20 o   22.053   8.2701   6.8215   6.4413   0.0000   0.0000   6.8215   6.4413  ?   ?    22.053   8.2701 0.000000 8.270113 
1 1 1   15    1   21 o   37.077   5.6637   20.011   5.3101   16.342   7.4075   23.889   7.6161   31.286   8.7330   38.938   7.7621 -7.651800 11.68398 
1 1 1   15    2    0 o   67.128   3.5481   59.277   6.1980   56.954   8.7066   61.664   8.8251   65.529   5.1286   68.228   4.9875 -2.698853 7.153818 
1 1 1   15    2    1 o  128.083   3.3716  215.132   11.278  225.307   16.443  206.094   15.497  130.787   4.8142  125.102   4.7434 5.685020 6.758426 
1 1 1   15    2    2 o  103.613   3.3443  140.788   9.0493  152.326   13.363  131.014   12.298  107.539   4.7583   99.739   4.7216 7.799515 6.703341 
1 1 1   15    2    3 o   59.166   3.8678   46.175   5.9434   50.752   8.8072   42.349   8.0537   61.733   5.5213   56.343   5.5453 5.389626 7.825274 
1 1 1   15    2    4 o   92.214   3.4683  111.590   8.3523  116.500   12.080  107.092   11.561   93.854   4.9462   89.975   4.9389 3.878250 6.989820 
1 1 1   15    2    5 o  204.788   3.8079  551.100   20.365  558.455   29.242  544.172   28.379  205.470   5.4495  202.870   5.3565 2.600372 7.641262 
1 1 1   15    2    6 o   80.403   3.5954   84.912   7.5494   82.132   10.476   87.915   10.888   78.676   5.1270   81.404   5.1483 -2.728378 7.265735 
1 1 1   15    2    7 o   81.044   3.5629   86.291   7.5408   86.758   10.634   85.818   10.695   80.860   5.0611   80.404   5.1202 0.4556656 7.199382 
1 1 1   15    2    8 f   16.068   6.4386   1.7298   4.1073   3.6304   5.7648  -0.2298   5.8535   20.028   7.7475   16.989   7.3076 3.038630 10.65009 
1 1 1   15    2    9 o   74.544   3.6809   73.134   7.1657   75.500   10.197   70.826   10.072   75.270   5.2196   72.860   5.3305 2.409821 7.460463 
1 1 1   15    2   10 o   26.873   6.2416   10.047   4.2965   9.3880   5.7747   10.865   6.4304   26.098   7.8409   27.938   8.2462 -1.840050 11.37891 
1 1 1   15    2   11 o   69.666   3.8056   64.284   6.8976   63.123   9.4853   65.587   10.048   68.565   5.3394   69.818   5.5570 -1.253357 7.706445 
1 1 1   15    2   14 o   50.949   4.1369   34.805   5.4569   33.083   7.5051   36.736   7.9483   48.974   5.9932   51.632   6.0070 -2.658691 8.485432 
1 1 1   15    2   15 o   23.752   6.6393   8.0577   4.2782   11.137   5.9921   4.8558   6.1101   27.614   7.9064   20.960   8.0100 6.653400 11.25478 
1 1 1   15    2   16 o   89.401   3.6216  106.619   8.4554   99.326   11.568  114.984   12.389   85.183   5.2255   91.696   5.1950 -6.512909 7.368489 
1 1 1   15    2   17 o   75.715   3.7431   76.843   7.4014   71.675   9.9318   83.299   11.100   72.020   5.3182   77.503   5.5200 -5.483429 7.665094 
1 1 1   15    2   18 o   41.377   4.6982   23.668   4.9868   24.585   6.9929   22.719   7.1134   41.037   6.7605   39.133   7.2267 1.904102 9.895961 
1 1 1   15    2   19 o   26.020   6.7051   10.158   4.5847   6.7119   6.2186   14.262   6.7861   22.056   8.1544   30.024   8.3509 -7.967485 11.67188 
1 1 1   15    2   20 o   18.630   7.3485   3.9663   5.2699   3.9663   5.2699   0.0000   0.0000   18.630   7.3485  ?   ?  0.000000 7.348527 
1 1 1   15    2   21 o   31.434   6.2850   14.829   4.9790   15.582   7.0695   14.089   7.0136   30.658   8.5222   29.080   8.6195 1.578304 12.12128 
1 1 1   15    3    0 o  107.007   3.3402  150.152   9.3342  165.042   13.891  137.892   12.604  111.946   4.7514  102.331   4.7164 9.614853 6.694784 
1 1 1   15    3    1 o  125.700   3.3510  207.214   11.000  204.167   15.585  210.238   15.529  124.491   4.7938  126.349   4.7062 -1.857475 6.717793 
1 1 1   15    3    2 o   67.654   3.5900   60.238   6.3201   54.516   8.8879   66.091   8.9889   64.033   5.3644   70.642   4.9028 -6.609772 7.267365 
1 1 1   15    3    3 o   52.848   3.9123   36.895   5.3611   34.539   7.6505   39.168   7.5147   50.746   5.8820   54.190   5.3812 -3.443802 7.972156 
1 1 1   15    3    4 o  152.340   3.4721  304.611   13.814  306.079   19.650  303.177   19.423  152.304   4.9402  151.591   4.9063 0.7131195 6.962586 
1 1 1   15    3    5 o  101.312   3.4044  134.724   9.0073  123.665   12.330  147.381   13.190   96.675   4.8997  105.697   4.7785 -9.022041 6.844083 
1 1 1   15    3    6 o  173.961   3.6176  397.590   16.435  397.698   23.290  397.483   23.195  173.443   5.1418  173.405   5.1219 0.3857422E-01 7.257581 
1 1 1   15    3    7 o   71.235   3.6959   66.900   6.8521   61.001   9.3279   73.813   10.098   67.661   5.3220   74.491   5.2241 -6.830803 7.457534 
1 1 1   15    3    8 o   46.760   4.3097   29.082   5.2036   31.533   7.5972   26.917   7.1418   48.266   6.1683   44.496   6.3240 3.770702 8.834062 
1 1 1   15    3    9 o   62.069   3.8671   50.966   6.2372   51.405   8.9497   50.552   8.6973   61.902   5.5966   61.416   5.4801 0.4858704 7.832889 
1 1 1   15    3   10 o   25.531   6.2392   9.0895   4.1248   7.3761   5.6637   11.025   6.0191   23.688   7.8526   28.019   7.8903 -4.330975 11.13190 
1 1 1   15    3   11 o   14.015   5.8019   0.8163   3.4682  -0.1063   4.3837   2.3601   5.6705   14.710   6.3256   18.600   7.5257 -3.890253 9.831037 
1 1 1   15    3   13 o   66.191   3.8390   58.341   6.6075   63.868   9.4956   53.153   9.2001   68.659   5.3378   62.437   5.7053 6.221218 7.812984 
1 1 1   15    3   14 o   24.743   6.7371   8.7413   4.4706   16.726   6.4691   1.4424   6.1852   34.010   7.4864   18.263   7.6685 15.74611 10.71693 
1 1 1   15    3   15 o   52.412   4.1493   37.005   5.6329   40.137   7.8861   33.742   8.0486   53.896   5.6888   48.991   6.4474 4.904594 8.598360 
1 1 1   15    3   16 o   61.377   3.9791   50.736   6.3435   49.525   8.7187   52.099   9.2468   59.724   5.6574   61.134   5.8637 -1.410473 8.148009 
1 1 1   15    3   17 o   34.825   5.3682   17.061   4.7253   17.530   6.5981   16.567   6.7703   34.187   7.5883   33.024   7.9466 1.163544 10.98776 
1 1 1   15    3   18 o   29.078   6.0836   12.311   4.4713   12.773   5.9212   11.699   6.8204   28.886   7.7066   27.426   8.5755 1.460535 11.52955 
1 1 1   15    3   19 o   22.166   6.9629   7.3349   4.4906   8.1133   6.0785   6.3995   6.6631   23.294   8.1278   21.861   8.3621 1.432358 11.66135 
1 1 1   15    3   20 o   60.725   4.3251   51.030   6.8140   43.373   9.0739   60.932   10.319   54.042   6.5642   64.537   6.1987 -10.49496 9.028378 
1 1 1   15    3   21 o   39.266   7.0722   23.700   6.9854   12.216   12.592   28.805   8.3956   26.920   11.092   42.688   7.8191 -15.76837 13.57059 
1 1 1   15    4    0 o  126.827   3.3576  210.966   11.121  211.648   15.891  210.311   15.568  126.740   4.8011  126.358   4.7178 0.3816833 6.731147 
1 1 1   15    4    1 o  123.448   3.3232  199.877   10.714  191.685   14.994  208.423   15.314  120.611   4.7603  125.790   4.6616 -5.179146 6.662648 
1 1 1   15    4    2 o   29.077   5.9362   11.596   4.3552   6.7909   5.8621   17.516   6.5065   23.381   7.9904   35.627   7.2399 -12.24628 10.78255 
1 1 1   15    4    3 o   56.728   3.7667   42.460   5.5485   34.473   7.4429   52.453   8.3245   50.716   5.7194   62.824   5.1184 -12.10746 7.675258 
1 1 1   15    4    4 o   85.864   3.4003   96.768   7.6246   96.684   10.763   96.853   10.803   85.467   4.8421   85.539   4.8558 -0.7189941E-01 6.857468 
1 1 1   15    4    5 f  125.342   3.4397  206.275   11.259  212.370   16.118  200.465   15.736  126.832   4.8660  123.219   4.8901 3.613022 6.898627 
1 1 1   15    4    6 o  155.131   3.5381  316.215   14.334  300.991   19.777  333.062   20.804  150.875   5.0194  158.709   5.0194 -7.834412 7.098529 
1 1 1   15    4    7 o   75.003   3.6864   73.999   7.2207   66.971   9.9450   81.834   10.501   70.856   5.4155   78.438   5.1550 -7.581848 7.476704 
1 1 1   15    4    8 o   31.486   5.7398   13.590   4.5458   9.7853   5.9196   19.058   7.0968   26.652   7.9231   36.940   7.6098 -10.28749 10.98566 
1 1 1   15    4    9 o   67.817   3.6825   60.787   6.4974   58.221   9.0710   63.492   9.3111   65.936   5.3130   68.904   5.2130 -2.968338 7.443391 
1 1 1   15    4   10 o  111.360   3.5093  163.541   10.206  151.906   14.047  176.547   14.852  106.769   5.0380  115.148   4.9391 -8.379166 7.055214 
1 1 1   15    4   12 o   31.317   5.5915   13.591   4.4053   10.419   5.8662   17.693   6.6711   27.025   7.8477   35.184   7.4901 -8.158680 10.84841 
1 1 1   15    4   13 o   42.744   4.5413   24.699   4.9917   24.732   6.8772   24.663   7.2568   42.066   6.4672   41.832   6.8820 0.2336426 9.443863 
1 1 1   15    4   14 o   82.430   3.6064   90.313   7.7634   90.318   10.734   90.309   11.242   81.598   5.0622   81.439   5.3149 0.1587753 7.339911 
1 1 1   15    4   15 o  114.800   5.0975  179.373   15.283   0.0000   0.0000  179.373   15.283  ?   ?   114.800   5.0975 0.000000 5.097545 
1 1 1   15    4   16 o   23.253   6.6470   7.8663   4.2387   12.806   6.0603   3.1354   5.9307   29.168   7.8033   18.993   7.6922 10.17545 10.95728 
1 1 1   15    4   17 o   25.131   6.4742   9.3029   4.2752   9.3635   5.8978   9.2358   6.2061   24.991   7.9945   24.877   8.2187 0.1141586 11.46558 
1 1 1   15    4   18 o   38.317   5.1515   20.677   5.0243   23.894   7.0336   17.324   7.1794   40.114   6.9670   33.195   8.3028 6.918339 10.83860 
1 1 1   15    4   19 o   72.000   3.9769   70.852   7.4487   68.147   10.198   73.946   10.906   69.007   5.7102   71.718   5.8742 -2.710480 8.192285 
1 1 1   15    4   20 o   67.640   4.1973   63.164   7.3777   65.378   10.469   60.979   10.399   66.916   6.0563   64.381   6.2642 2.535088 8.713091 
1 1 1   15    5    0 o   98.494   3.3426  127.261   8.5979  120.128   11.819  135.281   12.531   95.470   4.7404  101.313   4.7361 -5.843285 6.700866 
1 1 1   15    5    1 o   91.802   3.3685  110.576   8.0757  107.253   11.369  113.962   11.474   90.052   4.8520   92.858   4.7472 -2.806343 6.788105 
1 1 1   15    5    2 o   23.190   6.4017   7.3688   4.0042   2.2605   5.2088   14.749   6.2609   18.144   7.2578   32.579   7.5124 -14.43446 10.44564 
1 1 1   15    5    3 o   58.931   3.8123   45.833   5.8357   38.748   7.9968   53.905   8.5353   53.772   5.7857   63.663   5.1787 -9.890491 7.764848 
1 1 1   15    5    4 o  157.867   3.4962  327.291   14.414  330.775   20.548  323.917   20.224  158.244   4.9722  156.605   4.9451 1.639359 7.012631 
1 1 1   15    5    5 o   27.339   6.3005   10.340   4.4060   11.318   6.1153   9.2848   6.3537   28.555   7.9222   26.303   8.2855 2.251373 11.46344 
1 1 1   15    5    6 o  106.463   3.4716  148.966   9.6522  153.248   13.919  145.000   13.397  107.621   4.9523  104.700   4.8997 2.921440 6.966481 
1 1 1   15    5    7 o   91.902   3.4738  111.073   8.3373  118.717   12.112  104.191   11.493   94.552   4.9223   88.541   4.9909 6.010307 7.009889 
1 1 1   15    5    8 o  117.106   3.4471  180.495   10.542  185.656   15.154  175.655   14.675  118.291   4.9055  115.069   4.8835 3.222061 6.921915 
1 1 1   15    5    9 o   40.770   4.6023   22.327   4.8144   20.632   6.9212   23.916   6.7011   38.437   7.1584   41.717   6.3514 -3.279823 9.569910 
1 1 1   15    5   11 o   44.081   5.3568   26.463   6.0400   32.607   7.8524   17.560   9.4519   48.627   6.3337   34.447   9.9495 14.17995 11.79446 
1 1 1   15    5   12 f   38.505   4.7902   20.149   4.7127   24.358   6.7459   16.137   6.5864   41.812   6.3801   33.428   7.7030 8.383617 10.00206 
1 1 1   15    5   13 o   42.205   4.7661   24.227   5.1612   37.033   7.8435   14.447   6.8542   51.795   5.9042   31.316   8.2616 20.47849 10.15447 
1 1 1   15    5   14 o   42.982   4.4856   25.110   4.9608   25.705   6.8582   24.458   7.1844   42.692   6.3442   41.359   6.8944 1.333611 9.369170 
1 1 1   15    5   15 o   71.246   3.7940   68.141   7.0337   74.475   10.013   61.972   9.8826   73.597   5.2439   66.786   5.7214 6.810951 7.760969 
1 1 1   15    5   16 o   67.797   3.8283   61.970   6.7504   55.053   9.1201   70.352   10.039   62.757   5.6244   71.133   5.4454 -8.376408 7.828551 
1 1 1   15    5   17 o   47.701   4.5808   31.353   5.6363   34.588   8.0844   28.294   7.8622   48.901   6.4908   43.742   7.1280 5.158901 9.640467 
1 1 1   15    5   18 o   76.519   3.8609   79.613   7.6904   76.787   10.657   82.683   11.109   73.576   5.5880   76.335   5.6118 -2.758636 7.919476 
1 1 1   15    5   20 o   10.948   5.2423  -4.9813   4.2720  -0.2659   5.8996 -10.1796   6.1943   15.877   7.0655   11.915   5.8431 3.961053 9.168578 
1 1 1   15    6    0 o   31.571   5.4723   13.553   4.3484   6.4430   5.8036   22.653   6.5659   22.944   7.9455   40.826   6.3659 -17.88196 10.18114 
1 1 1   15    6    1 o   97.106   3.3189  123.742   8.4165  116.333   11.715  131.644   12.099   93.781   4.7996   99.923   4.6367 -6.141350 6.673433 
1 1 1   15    6    2 o   50.172   3.9764   33.313   5.1674   30.926   6.9424   36.277   7.7378   47.998   5.6464   52.000   5.7966 -4.001427 8.092148 
1 1 1   15    6    3 o   88.047   3.4469  101.806   7.9257  102.717   11.252  100.908   11.166   88.049   4.9129   87.266   4.9196 0.7829590 6.952607 
1 1 1   15    6    4 o   85.780   3.4635   96.675   7.7587   93.195   10.846  100.322   11.104   83.806   4.9778   86.981   4.9083 -3.174820 6.990731 
1 1 1   15    6    5 o   22.359   6.4008   6.8386   3.9276   5.1965   5.3712   8.7256   5.7579   21.191   7.6170   25.406   7.8687 -4.215178 10.95150 
1 1 1   15    6    6 o   17.787   6.5076   3.4694   3.9444   6.0202   5.6537   1.0502   5.5058   22.274   7.8349   17.434   7.2714 4.840036 10.68919 
1 1 1   15    6    7 o   74.431   3.6230   72.976   7.0423   75.494   9.9765   70.475   9.9421   75.217   5.1092   72.609   5.2793 2.607559 7.346772 
1 1 1   15    6    8 o   91.682   3.5841  110.848   8.5814  114.461   12.370  107.496   11.914   92.552   5.1382   89.697   5.1074 2.855858 7.244759 
1 1 1   15    6   11 o   37.087   4.7398   18.689   4.4857   19.715   6.3664   17.678   6.3213   37.407   6.7661   35.251   7.1119 2.156040 9.816291 
1 1 1   15    6   12 o   36.556   4.8764   18.262   4.5393   22.871   6.7049   14.362   6.1679   40.312   6.5971   31.448   7.5956 8.864277 10.06059 
1 1 1   15    6   13 o   35.501   5.1460   17.403   4.6318   14.635   6.3258   20.603   6.8008   31.542   7.7379   37.827   7.1462 -6.285175 10.53297 
1 1 1   15    6   14 o   55.173   4.0926   41.083   5.8549   37.889   7.7793   45.257   8.8920   52.125   5.8138   56.850   6.0838 -4.724316 8.415006 
1 1 1   15    6   15 o   51.286   4.2758   35.778   5.6746   25.509   7.6658   48.227   8.4403   41.659   7.3129   58.824   5.5602 -17.16506 9.186648 
1 1 1   15    6   16 o   27.575   6.2931   11.145   4.4319   5.9461   5.9549   17.601   6.6354   21.365   7.9636   34.077   7.6443 -12.71250 11.03873 
1 1 1   15    6   17 o   90.053   5.4804  114.052   12.827   0.0000   0.0000  114.052   12.827  ?   ?    90.053   5.4804 0.000000 5.480400 
1 1 1   15    6   18 o   34.580   5.7148   17.376   4.9806   13.774   7.1076   20.850   6.9812   28.959   8.6985   36.668   7.5421 -7.708881 11.51293 
1 1 1   15    6   19 o   22.512   7.0808   7.7988   4.6423   6.8145   6.7050   8.7051   6.4338   21.878   8.3837   23.580   8.3512 -1.702181 11.83336 
1 1 1   15    7    0 o   20.318   6.5694   5.3557   3.9744   5.3284   5.3375   5.3895   5.9542   21.352   7.6016   21.955   8.0011 -0.6027679 11.03640 
1 1 1   15    7    1 o  100.125   3.3426  131.615   8.7402  124.210   12.103  139.686   12.635   96.994   4.7781  102.877   4.7029 -5.882904 6.704296 
1 1 1   15    7    2 o   79.791   3.4995   83.653   7.2920   97.002   10.563   71.502   10.079   85.572   4.7455   73.291   5.3015 12.28033 7.115188 
1 1 1   15    7    3 o   78.766   3.5138   81.550   7.2278   94.991   10.629   69.987   9.8581   84.630   4.8291   72.496   5.2423 12.13366 7.127554 
1 1 1   15    7    4 f   35.517   4.7928   16.977   4.3320   14.775   5.8630   19.624   6.4288   32.576   7.0928   37.745   6.7707 -5.168941 9.805588 
1 1 1   15    7    5 o   85.705   3.5124   96.647   7.8614  103.061   11.354   90.742   10.895   88.039   4.9587   82.556   5.0781 5.482712 7.097613 
1 1 1   15    7    6 o   51.431   5.6990   35.716   7.5258   35.716   7.5258   0.0000   0.0000   51.431   5.6990  ?   ?  0.000000 5.698968 
1 1 1   15    7    7 o   33.369   5.1041   15.156   4.3064   9.6171   5.9004   21.469   6.2997   26.306   7.9308   39.485   6.3226 -13.17946 10.14261 
1 1 1   15    7   10 o   62.334   3.8889   51.787   6.2990   49.646   9.0732   53.779   8.7516   60.269   5.8378   62.956   5.3745 -2.686779 7.935124 
1 1 1   15    7   11 o   50.588   4.0386   34.304   5.2910   39.612   7.5463   29.172   7.4204   53.841   5.4416   45.736   6.3869 8.105030 8.390681 
1 1 1   15    7   12 o   27.198   6.1083   10.536   4.2326   9.9520   5.9650   11.128   6.0067   26.201   7.9910   27.568   7.9226 -1.366739 11.25270 
1 1 1   15    7   13 o   45.204   4.5923   27.868   5.3460   37.418   7.6091   18.560   7.5126   51.881   5.7106   35.124   8.3184 16.75713 10.08996 
1 1 1   15    7   14 o   20.366   6.6549   5.7919   4.0733   9.4626   6.1075   2.8511   5.4666   25.301   8.1398   18.270   7.3901 7.031450 10.99408 
1 1 1   15    7   15 f   42.465   4.6816   24.898   5.1055   26.480   6.9664   23.062   7.5041   42.839   6.4251   39.205   7.6037 3.633724 9.954829 
1 1 1   15    7   16 o   50.731   4.5470   35.497   5.9602   35.958   8.4849   35.048   8.3741   49.567   6.7288   48.927   6.7322 0.6397171 9.518364 
1 1 1   15    7   17 o   75.758   5.5972   81.718   10.995   0.0000   0.0000   81.718   10.995  ?   ?    75.758   5.5972 0.000000 5.597208 
1 1 1   15    7   18 o   19.190   7.0000   5.0807   4.5591   7.2170   6.6933   3.2316   6.2270   22.257   8.4125   18.666   7.7547 3.591364 11.44139 
1 1 1   15    7   19 o   51.859   4.5621   37.698   6.1156   34.125   8.4460   41.636   8.8668   47.185   7.0720   52.662   6.5917 -5.476803 9.667634 
1 1 1   15    8    0 o  109.563   3.3407  157.671   9.5588  143.929   13.046  173.602   14.046  104.357   4.7868  114.638   4.6917 -10.28063 6.702673 
1 1 1   15    8    1 o   79.465   3.4943   83.005   7.2515   93.527   10.708   74.093   9.8551   83.943   4.9060   74.636   5.0865 9.307602 7.066931 
1 1 1   15    8    2 o   92.486   3.4011  112.431   8.2147  110.748   11.466  114.205   11.775   91.367   4.8223   92.769   4.8775 -1.401878 6.858911 
1 1 1   15    8    3 o   91.264   3.4259  109.536   8.1651  118.291   11.865  101.661   11.253   94.393   4.8296   87.452   4.9477 6.940239 6.914049 
1 1 1   15    8    4 o   35.387   5.1501   16.965   4.6198   18.954   6.5216   14.962   6.5451   36.942   7.0164   32.579   7.7968 4.363556 10.48907 
1 1 1   15    8    5 o   77.531   3.5686   79.225   7.2254   90.591   10.679   69.629   9.8123   82.402   4.9861   72.120   5.2457 10.28233 7.237334 
1 1 1   15    8    6 o   75.913   3.5343   76.028   7.0067   79.414   9.9122   72.645   9.9056   77.057   4.9519   73.601   5.1867 3.455551 7.170974 
1 1 1   15    8    7 o   29.822   9.0306   12.704   7.6380   12.704   7.6380   0.0000   0.0000   29.822   9.0306  ?   ?  0.000000 9.030606 
1 1 1   15    8    9 o   17.046   6.4979   2.9382   4.0148   9.3254   5.5144  -4.2660   5.8565   25.630   7.6535   14.320   6.6270 11.31028 10.12386 
1 1 1   15    8   10 o   63.063   3.8063   53.064   6.2392   53.518   8.5770   52.555   9.0926   62.720   5.2857   61.958   5.6829 0.7622261 7.761031 
1 1 1   15    8   11 o   12.308   5.4810  -1.1050   3.5565  -1.4858   4.6947  -0.5921   5.4482   14.023   6.2671   15.778   6.9145 -1.754836 9.332028 
1 1 1   15    8   12 o   56.334   4.0134   42.740   5.8658   37.762   7.8824   48.919   8.7813   52.019   5.9071   59.381   5.7339 -7.362431 8.232292 
1 1 1   15    8   13 o   62.974   3.9175   53.456   6.4108   54.399   9.1002   52.528   9.0325   62.505   5.6356   61.370   5.7010 1.134628 8.016325 
1 1 1   15    8   14 o   52.961   4.1392   38.151   5.6793   38.218   7.9028   38.079   8.1673   51.947   5.9317   51.689   6.1725 0.2583885 8.560665 
1 1 1   15    8   15 o   56.295   4.1683   43.262   6.0845   65.252   9.6440   28.721   7.8424   68.185   5.4618   44.049   7.0554 24.13577 8.922459 
1 1 1   15    8   16 o   32.623   6.1185   15.651   5.0212   12.622   7.3935   18.243   6.8408   27.825   8.9563   34.142   7.8379 -6.317924 11.90158 
1 1 1   15    8   17 o   16.077   6.7115   1.8463   4.6965   6.0714   7.0640  -1.5007   6.2873   21.475   8.4963   15.666   7.1046 5.809741 11.07526 
1 1 1   15    8   18 o   59.690   4.4797   49.723   6.9321   54.662   10.082   45.295   9.5471   60.567   6.4743   54.731   6.8281 5.836178 9.409501 
1 1 1   15    9    0 o  117.715   3.4018  182.198   10.458  186.899   15.101  177.867   14.496  118.794   4.8676  115.914   4.7887 2.879883 6.828268 
1 1 1   15    9    1 o  105.619   3.3643  146.705   9.2795  138.138   12.682  156.579   13.615  102.127   4.7548  108.718   4.7952 -6.590279 6.752966 
1 1 1   15    9    2 o   12.192   5.4061  -1.1049   3.4234  -4.1169   4.4583   3.2231   5.3442   12.178   5.6851   19.095   7.4392 -6.917287 9.362805 
1 1 1   15    9    3 o   59.235   3.7997   46.482   5.8469   39.649   7.7778   55.362   8.8662   54.228   5.5712   64.244   5.3328 -10.01518 7.712164 
1 1 1   15    9    4 o   69.123   3.6560   63.229   6.5761   57.110   8.9612   70.370   9.6805   65.198   5.3092   72.472   5.1484 -7.274178 7.395514 
1 1 1   15    9    5 o   60.729   3.8377   48.976   6.0551   54.108   8.6381   44.019   8.4902   63.389   5.2658   56.947   5.7894 6.441479 7.825946 
1 1 1   15    9    8 o   69.870   5.0799   65.983   9.2058   65.983   9.2058   0.0000   0.0000   69.870   5.0799  ?   ?  0.000000 5.079909 
1 1 1   15    9    9 o   95.926   3.5466  122.120   8.8847  117.818   12.135  127.091   13.043   93.365   4.9952   96.859   5.1753 -3.494278 7.192729 
1 1 1   15    9   10 o   52.390   4.0334   36.894   5.4760   36.173   7.5343   37.701   7.9728   51.140   5.7405   52.107   5.9665 -0.9667244 8.279639 
1 1 1   15    9   11 o   16.149   6.2919   2.5097   3.8233   8.0545   5.3534  -3.2625   5.4621   23.715   7.6198   14.074   6.4723 9.641293 9.997668 
1 1 1   15    9   12 o   45.773   4.3936   28.582   5.1874   39.812   7.6956   19.229   7.0228   53.422   5.5992   35.867   7.7257 17.55508 9.541374 
1 1 1   15    9   13 o   28.496   5.7332   11.672   4.1187   18.800   5.5640   3.0302   6.1260   36.161   6.1094   18.959   7.7650 17.20257 9.880297 
1 1 1   15    9   14 o   15.009   6.1688   1.5440   3.8831  -0.0765   5.2833   3.4480   5.7267   15.569   6.8163   18.816   7.5804 -3.247115 10.19435 
1 1 1   15    9   15 o   62.423   4.2671   53.558   6.9145   58.549   10.530   49.774   9.1683   63.316   6.4585   58.707   6.0676 4.609146 8.861584 
1 1 1   15    9   16 f   54.686   4.6509   41.812   6.5791   42.406   9.6168   41.289   9.0203   52.828   7.1547   52.534   6.7295 0.2936211 9.822261 
1 1 1   15    9   17 o   31.233   6.2890   14.691   4.9523   17.575   7.0154   11.827   6.9918   32.776   8.2128   26.622   8.7200 6.153748 11.97867 
1 1 1   15   10    0 o   94.025   4.6394  117.249   11.392  123.996   14.817  107.496   17.815   96.053   5.9361   88.503   7.7870 7.550316 9.791549 
1 1 1   15   10    1 o   44.137   4.3934   26.060   4.9968   33.032   6.9794   18.727   7.1571   49.439   5.4988   36.404   7.7651 13.03509 9.514924 
1 1 1   15   10    2 o   90.034   3.4703  106.906   8.1595  112.854   11.762  101.389   11.328   91.923   4.9175   87.081   5.0024 4.842171 7.014721 
1 1 1   15   10    3 o   36.314   4.7818   17.856   4.4245   15.951   5.9493   20.212   6.6184   33.651   6.9980   38.009   6.9227 -4.358501 9.843517 
1 1 1   15   10    4 f   33.159   5.4694   15.127   4.5710   19.221   6.2573   10.442   6.6935   37.061   6.7123   27.253   8.4911 9.808111 10.82375 
1 1 1   15   10    7 o   25.476   5.9516   9.1735   3.8882   6.7501   5.1305   12.443   5.9596   22.371   7.4760   29.288   7.6926 -6.917065 10.72693 
1 1 1   15   10    8 o   27.696   5.9275   10.852   4.1578   9.5073   5.5683   12.546   6.2506   25.699   7.6946   29.248   7.9672 -3.548834 11.07628 
1 1 1   15   10    9 o   10.258   4.8394  -3.5433   3.3798  -4.7792   4.4189  -1.8014   5.2463   11.586   5.4862   14.647   6.5799 -3.061615 8.567009 
1 1 1   15   10   10 o   32.717   5.3733   14.994   4.4316   20.803   6.3175   9.3661   6.2182   38.085   6.5904   25.341   8.2196 12.74335 10.53543 
1 1 1   15   10   11 o   54.017   4.1074   39.541   5.7507   35.605   7.9285   43.910   8.3537   50.109   6.1904   55.964   5.8000 -5.854954 8.482980 
1 1 1   15   10   12 o   11.208   5.0592  -1.3263   3.1454  -0.4412   4.2733  -2.3729   4.6468   13.904   6.1077   13.179   6.0270 0.7252703 8.580748 
1 1 1   15   10   13 o   53.939   4.2415   39.806   5.9266   46.544   8.7480   34.090   8.0575   57.144   5.9492   48.419   6.5396 8.725464 8.840777 
1 1 1   15   10   14 o   38.090   5.7328   20.937   5.5258   17.070   8.4018   23.885   7.3356   31.878   9.4307   39.582   7.3675 -7.704239 11.96739 
1 1 1   15   10   15 o   20.510   7.1503   6.1357   4.7039   2.1309   6.8707   9.6688   6.4534   18.474   7.9309   24.640   8.3839 -6.166025 11.54078 
1 1 1   15   10   16 o   41.411   5.2950   24.674   5.5952   24.990   7.8137   24.342   8.0158   39.653   7.8233   38.806   8.1681 0.8471794 11.31027 
1 1 1   15   11    0 o  115.746   3.4390  176.820   10.395  186.378   14.806  167.529   14.598  118.240   4.7950  112.006   4.9906 6.233803 6.920837 
1 1 1   15   11    1 o   52.931   4.0549   37.365   5.5625   31.238   7.5651   44.576   8.2073   47.681   6.2239   57.346   5.5497 -9.665264 8.338825 
1 1 1   15   11    2 o   81.748   3.4768   88.318   7.4226   97.142   10.817   80.467   10.204   85.109   4.8873   77.354   5.0793 7.755547 7.048800 
1 1 1   15   11    3 o   57.155   3.8688   43.524   5.7406   49.235   8.1797   37.981   8.0586   60.320   5.2448   52.646   5.9667 7.673908 7.944151 
1 1 1   15   11    5 o   36.813   5.2055   18.597   4.8650   21.312   6.8200   15.785   6.9419   38.770   6.9932   32.867   8.1321 5.902870 10.72552 
1 1 1   15   11    6 o   80.224   5.0487   87.179   10.523   87.179   10.523   0.0000   0.0000   80.224   5.0487  ?   ?  0.000000 5.048656 
1 1 1   15   11    7 o   77.697   5.1746   82.207   10.440   0.0000   0.0000   82.207   10.440  ?   ?    77.697   5.1746 0.000000 5.174619 
1 1 1   15   11    8 o   24.768   6.2122   8.8309   4.0112   13.959   5.6578   3.6487   5.6877   30.878   7.1560   19.329   7.6312 11.54926 10.46150 
1 1 1   15   11    9 o   14.263   5.9630   0.8929   3.7151  -4.5577   4.9101   8.1920   5.6820   12.484   5.8723   23.867   7.8630 -11.38225 9.813764 
1 1 1   15   11   10 o   21.514   6.3888   6.6828   3.8504   8.5421   5.1745   4.3762   5.7636   24.072   7.4601   19.854   7.7281 4.217823 10.74136 
1 1 1   15   11   11 o   13.566   5.9124  -0.1672   3.9349   11.531   5.6609 -11.1034   5.4735   27.515   7.6180   10.790   5.3297 16.72599 9.297298 
1 1 1   15   11   12 o   19.827   6.7583   5.5168   4.1935   15.762   6.2835  -2.7111   5.6310   32.024   7.6232   14.383   6.5985 17.64153 10.08233 
1 1 1   15   11   13 o   39.560   5.7191   22.588   5.7371   22.845   8.4599   22.369   7.8063   37.484   8.7939   37.588   8.1844 -0.1043701 12.01322 
1 1 1   15   11   14 o   48.737   7.1756   36.261   8.8596   0.0000   0.0000   36.261   8.8596  ?   ?    48.737   7.1756 0.000000 7.175578 
1 1 1   15   11   15 o   41.674   5.3669   25.066   5.7053   22.630   8.1113   27.450   8.0263   36.966   8.5692   41.740   7.6450 -4.773502 11.48378 
1 1 1   15   12    0 o   31.370   5.4002   13.594   4.2645   15.020   5.8466   11.974   6.2337   32.473   7.0928   28.826   7.9989 3.647072 10.69066 
1 1 1   15   12    1 o   31.040   6.6827   13.666   5.2568   9.7058   5.9111   28.643   11.495   26.145   7.9505   43.562   10.271 -17.41665 12.98887 
1 1 1   15   12    2 o   81.911   3.5065   88.886   7.5010  100.203   11.017   79.106   10.241   86.249   4.9116   76.482   5.1575 9.767395 7.122052 
1 1 1   15   12    4 o   43.526   4.5075   25.659   5.0493   32.001   7.1878   19.480   7.0948   48.114   5.8402   36.635   7.6619 11.47825 9.633934 
1 1 1   15   12    5 o   39.173   4.8130   20.984   4.8201   25.397   6.7650   16.433   6.8695   42.528   6.2802   33.367   7.9893 9.161045 10.16216 
1 1 1   15   12    6 o   20.513   6.4608   5.8703   3.8635   6.8126   5.3156   4.8150   5.6250   22.302   7.6089   20.386   7.7104 1.915794 10.83264 
1 1 1   15   12    7 o   42.718   4.4828   24.907   4.9264   24.802   6.6129   25.038   7.3850   41.810   6.2480   41.579   7.0532 0.2310410 9.422588 
1 1 1   15   12    8 f   35.246   5.4510   17.474   4.8555   18.692   6.7327   16.154   7.0091   35.432   7.5093   32.515   8.2430 2.916840 11.15067 
1 1 1   15   12    9 o   14.333   5.9542   1.1118   3.6708  -3.3722   4.5965   9.0071   6.0993   12.521   5.8208   24.626   8.1482 -12.10482 10.01375 
1 1 1   15   12   10 o   59.194   4.0091   47.622   6.1609   50.084   8.6873   45.130   8.7387   59.591   5.6498   56.250   6.0436 3.340900 8.273141 
1 1 1   15   12   11 o   24.359   6.8705   8.9553   4.5600   3.4396   6.1534   15.674   6.7913   19.072   7.7936   31.504   8.1816 -12.43159 11.29945 
1 1 1   15   12   12 o   21.525   7.0200   6.9279   4.5332   6.3847   6.5596   7.4243   6.2718   21.624   8.2909   22.478   8.2086 -0.8535366 11.66706 
1 1 1   15   12   13 o   25.067   7.3893   9.9213   5.1663   7.1046   7.4321   12.555   7.1866   22.377   8.7575   27.359   8.8326 -4.981569 12.43818 
1 1 1   15   12   14 o   11.939   5.5962  -3.3764   4.3941  -5.0369   5.9894  -1.4408   6.4665   13.476   6.3828   15.798   7.1802 -2.322515 9.607092 
1 1 1   15   13    0 o   46.883   4.1849   29.563   5.0700   37.656   7.2328   21.745   7.1089   52.503   5.3498   38.998   7.2469 13.50468 9.007658 
1 1 1   15   13    1 o   33.634   5.0923   15.589   4.3330   22.780   6.3031   9.1471   5.9662   40.355   6.1774   25.352   8.0335 15.00375 10.13399 
1 1 1   15   13    3 o   34.429   5.1282   16.398   4.4702   21.586   6.1069   10.409   6.5613   39.151   6.1777   26.703   8.4206 12.44836 10.44369 
1 1 1   15   13    4 o   26.062   6.0000   9.7321   3.9991   7.4652   5.3568   12.586   6.0108   23.041   7.6367   29.103   7.7648 -6.061605 10.89093 
1 1 1   15   13    5 o   86.516   3.5170   99.877   7.9462  105.714   11.261   94.089   11.214   87.991   4.9205   82.776   5.2142 5.214462 7.169280 
1 1 1   15   13    6 o   48.092   4.3336   31.511   5.3843   33.523   7.3374   29.162   7.9256   48.800   5.8754   44.816   7.0007 3.984253 9.139494 
1 1 1   15   13    7 o   23.718   6.4273   8.2476   4.0803   4.6736   5.3069   13.415   6.3812   19.733   7.4831   29.585   8.0463 -9.851343 10.98817 
1 1 1   15   13    8 o   42.659   4.6403   25.157   5.0862   28.558   7.2851   21.923   7.1042   44.392   6.4746   38.246   7.3801 6.146065 9.817640 
1 1 1   15   13    9 o   13.785   5.9203   0.3446   3.8317   5.6436   5.5073  -4.6271   5.3345   20.652   7.6662   12.971   6.1072 7.680460 9.801451 
1 1 1   15   13   10 o   20.569   6.9866   6.1167   4.4815   7.9456   6.4593   4.4191   6.2229   23.155   8.3495   19.832   7.9329 3.322817 11.51713 
1 1 1   15   13   11 o   45.146   5.0573   28.903   5.8601   33.759   8.7375   24.933   7.9004   46.891   7.3789   39.765   7.8863 7.126663 10.80013 
1 1 1   15   13   12 o   48.107   4.9406   32.849   6.1189   35.698   8.6242   29.961   8.6830   48.302   7.0441   43.342   7.9647 4.960377 10.63280 
1 1 1   15   13   13 o   12.346   5.7110  -2.4796   4.3431  -3.4496   6.5013  -1.6978   5.8364   14.801   6.8947   14.883   6.7862 -0.8159351E-01 9.674158 
1 1 1   15   14    2 o   49.376   6.0038   34.233   7.5824   34.233   7.5824   0.0000   0.0000   49.376   6.0038  ?   ?  0.000000 6.003829 
1 1 1   15   14    3 o   20.785   6.3006   6.1524   3.7166   8.6985   4.8384   2.4876   5.8046   24.356   7.1428   18.342   7.5407 6.014442 10.38663 
1 1 1   15   14    4 o   49.113   4.2596   32.841   5.4093   32.039   7.7284   33.611   7.5737   47.322   6.4193   48.690   6.0894 -1.367817 8.848073 
1 1 1   15   14    5 o   59.453   4.0398   47.937   6.2351   46.845   8.6619   49.111   8.9824   57.632   5.8356   58.963   5.9129 -1.331745 8.307638 
1 1 1   15   14    6 o   14.334   6.0378   0.8679   3.8541   5.9644   5.2083  -5.3007   5.7300   20.918   7.5025   13.291   6.2796 7.626502 9.783683 
1 1 1   15   14    7 o   37.285   5.1558   19.595   4.8859   26.737   7.2223   13.567   6.6345   42.661   6.7036   29.360   8.2894 13.30099 10.66084 
1 1 1   15   14    8 o   42.085   4.9355   24.866   5.3214   23.390   7.4315   26.420   7.6232   39.072   7.5563   41.826   7.2413 -2.753609 10.46588 
1 1 1   15   14    9 o   30.284   6.6517   13.902   5.1168   12.183   7.6352   15.303   6.8939   27.119   9.1198   30.659   8.3737 -3.539467 12.38107 
1 1 1   15   14   10 o   21.751   7.2184   7.2199   4.7853   6.9297   6.5997   7.5416   6.9488   21.896   8.3349   22.554   8.5603 -0.6576214 11.94777 
1 1 1   15   14   11 o   48.216   7.1351   35.837   8.7130   0.0000   0.0000   35.837   8.7130  ?   ?    48.216   7.1351 0.000000 7.135098 
1 1 1   15   15    0 o   27.184   5.6690   10.571   3.8943   13.016   5.3657   7.8496   5.6607   29.664   7.0332   23.393   7.8527 6.271202 10.54184 
1 1 1   15   15    1 o   42.197   4.7008   24.536   5.0921   36.883   7.7002   14.940   6.7884   51.142   5.8719   31.199   8.2176 19.94311 10.09985 
1 1 1   15   15    2 o   16.485   6.3494   2.8900   3.8589   4.1118   5.2242   1.4229   5.7245   19.095   7.3785   17.294   7.3255 1.801023 10.39739 
1 1 1   15   15    3 o   16.495   7.1815   0.2723   5.7924   0.0000   0.0000   0.2723   5.7924  ?   ?    16.495   7.1815 0.000000 7.181530 
1 1 1   15   15    4 f   45.566   7.0765   30.713   8.1477   0.0000   0.0000   30.713   8.1477  ?   ?    45.566   7.0765 0.000000 7.076526 
1 1 1   15   15    5 o   22.850   6.7509   7.7848   4.3079   8.4794   6.1667   7.1227   6.0205   23.805   8.1933   22.366   8.0615 1.439089 11.49428 
1 1 1   15   15    6 o   38.128   7.4394   22.233   7.1416   0.0000   0.0000   22.233   7.1416  ?   ?    38.128   7.4394 0.000000 7.439437 
1 1 1   15   15    7 o   81.683   5.7707   95.869   12.231   0.0000   0.0000   95.869   12.231  ?   ?    81.683   5.7707 0.000000 5.770714 
1 1 1   15   15    8 o   68.848   5.9527   69.073   10.598   0.0000   0.0000   69.073   10.598  ?   ?    68.848   5.9527 0.000000 5.952731 
1 1 1   15   15    9 o   47.634   4.9879   32.325   6.1128   34.291   8.6849   30.395   8.6052   46.974   7.3180   43.697   7.8283 3.277626 10.71608 
1 1 1   15   15   10 o   14.839   6.3546   0.9849   4.3914   3.2346   6.1396  -1.3716   6.2838   18.385   7.6741   15.559   7.0740 2.825505 10.43709 
1 1 1   15   16    0 o   22.364   6.6576   7.3731   4.1774   10.444   5.5686   3.4212   6.3176   26.150   7.6611   19.332   7.8978 6.818443 11.00313 
1 1 1   15   16    1 o   12.322   5.5170  -1.0903   3.6560  -2.5972   5.0062   0.6319   5.3518   13.551   6.2189   16.145   6.9659 -2.593699 9.337960 
1 1 1   15   16    2 o   16.438   6.3686   2.9137   3.9001   0.7447   5.3981   5.2825   5.6412   16.244   7.0023   20.345   7.7151 -4.101011 10.41898 
1 1 1   15   16    3 o   18.949   7.6765   3.6100   5.9080   3.6100   5.9080   0.0000   0.0000   18.949   7.6765  ?   ?  0.000000 7.676454 
1 1 1   15   16    4 o   45.470   4.7411   28.939   5.5470   26.322   7.9750   31.391   7.7206   41.227   7.6900   45.999   6.6175 -4.772133 10.14531 
1 1 1   15   16    5 o   17.961   6.8594   3.9969   4.4792  -0.1060   6.4129   7.9052   6.2589   16.617   7.3822   22.830   8.2206 -6.212782 11.04881 
1 1 1   15   16    6 o   58.464   4.3318   47.510   6.5668   55.610   9.9301   41.215   8.7544   61.304   6.2918   52.493   6.5270 8.811420 9.065761 
1 1 1   15   16    7 o   35.976   5.9437   19.215   5.3893   19.087   7.5694   19.346   7.6749   33.708   8.5775   33.880   8.6457 -0.1720123 12.17874 
1 1 1   15   16    8 o   66.799   4.4102   62.392   7.6502   71.355   11.184   54.511   10.488   69.221   6.2542   59.752   6.8446 9.468838 9.271639 
1 1 1   15   17    0 o   53.442   6.2398   41.632   8.5447   0.0000   0.0000   41.632   8.5447  ?   ?    53.442   6.2398 0.000000 6.239826 
1 1 1   15   17    1 o   12.285   5.6174  -1.9215   4.0341   1.2349   5.5787  -5.3811   5.8404   16.635   7.1440   13.237   6.2794 3.397736 9.511434 
1 1 1   15   17    2 o   38.816   5.4378   21.725   5.3610   31.180   8.0807   14.292   7.1648   45.264   7.0669   29.280   8.7196 15.98432 11.22370 
1 1 1   15   17    3 o   36.144   5.7601   19.155   5.2545   26.959   7.9330   13.054   7.0135   41.454   7.6083   27.907   8.6911 13.54675 11.55082 
1 1 1   15   17    4 o   29.314   8.7087   14.620   7.1534   0.0000   0.0000   14.620   7.1534  ?   ?    29.314   8.7087 0.000000 8.708667 
1 1 1   15   17    5 o   42.987   5.3549   26.774   5.8812   26.129   8.2898   27.427   8.3451   39.958   8.2184   41.127   8.0579 -1.169067 11.50964 
1 1 1   15   17    6 o   36.561   5.8520   19.863   5.3989   25.033   7.7961   15.098   7.4840   39.334   7.8645   29.400   8.9472 9.933868 11.91229 
1 1 1   15   18    0 o   28.155   6.5466   12.187   4.7224   19.558   7.2676   6.8005   6.2129   34.531   8.1841   21.521   8.1120 13.00993 11.52321 
1 1 1   15   18    1 o   24.214   7.0079   9.2398   4.6849   1.6639   6.6809   16.569   6.5713   17.769   7.7245   31.829   7.9337 -14.05997 11.07296 
1 1 1   15   18    2 o   13.090   5.8676  -0.8281   4.1476  -0.9027   5.7429  -0.7468   5.9964   15.186   6.8471   15.571   7.0112 -0.3859444 9.799981 
1 1 1   15   18    3 o   26.843   7.1311   11.493   5.0838   21.286   7.5658   3.4317   6.8645   35.793   8.2616   19.015   8.0362 16.77808 11.52538 
1 1 1   15   19    0 o   23.136   7.2666   8.5679   4.8911   13.171   6.7995   3.6324   7.0410   27.656   8.5484   19.205   8.1289 8.451574 11.79638 
1 1 1   16  -18    0 o   23.401   6.9776   9.7471   4.5860   7.1840   6.6489   12.073   6.3337   19.936   8.1187   24.534   8.3060 -4.597918 11.61476 
1 1 1   16  -18    1 o   21.662   7.0590   8.3608   4.5841   6.9933   6.4364   9.7686   6.5304   19.851   8.0227   22.231   8.3291 -2.380014 11.56446 
1 1 1   16  -18    2 o   17.152   6.8496   4.3361   4.6310   0.0202   6.5663   8.6074   6.5323   15.481   7.1109   21.262   8.2409 -5.781461 10.88474 
1 1 1   16  -18    3 o   18.154   6.9026   5.3098   4.5232   1.3883   6.4915   9.0105   6.3061   16.183   7.2898   21.731   8.1764 -5.548758 10.95418 
1 1 1   16  -18    4 o   18.387   6.8812   5.5065   4.4550   13.071   6.4466  -1.4085   6.1634   25.786   8.3696   14.481   6.7348 11.30521 10.74277 
1 1 1   16  -18    5 o   21.932   7.1581   8.5172   4.7130   19.569   7.0713  -0.3166   6.3219   32.109   8.3533   15.186   6.9760 16.92370 10.88312 
1 1 1   16  -18    6 o   10.535   5.0584  -4.1613   4.0379  -2.9501   6.0128  -5.1562   5.4496   13.648   6.4436   12.081   5.8200 1.567136 8.682847 
1 1 1   16  -18    7 o   34.693   5.8066   18.998   5.0749   23.224   7.3531   15.154   7.0130   35.619   8.0893   27.515   8.7088 8.104355 11.88609 
1 1 1   16  -18    8 o   14.351   6.1917   1.4592   4.2282  -2.6992   5.8738   5.9312   6.0914   13.618   6.4107   19.151   7.7817 -5.533200 10.08228 
1 1 1   16  -17    0 o   12.848   5.8160  -0.6949   4.1909  -4.3071   6.0500   2.6375   5.8109   13.299   6.3324   16.830   7.2600 -3.530886 9.633641 
1 1 1   16  -17    1 o   12.040   5.5648  -1.8079   4.1105  -2.5855   5.5149  -0.8360   6.1657   13.480   6.3028   15.076   6.9122 -1.596006 9.354338 
1 1 1   16  -17    2 o   14.125   6.0147   1.3661   3.8945   2.2880   5.5595   0.4778   5.4573   16.473   7.1037   15.157   6.7665 1.316913 9.810602 
1 1 1   16  -17    3 o   11.699   5.4830  -2.7060   4.2153  -5.6360   5.7015   0.8263   6.2602   12.411   5.9725   16.135   7.2220 -3.723141 9.371654 
1 1 1   16  -17    4 o   23.361   7.3064   9.3631   4.9507   12.073   6.5547   5.7633   7.5539   25.472   8.4479   20.018   8.4435 5.454367 11.94401 
1 1 1   16  -17    5 o   27.645   6.3908   12.326   4.5215   14.932   6.4458   9.8011   6.3442   28.671   8.1972   23.225   8.2855 5.446802 11.65524 
1 1 1   16  -17    6 o   49.976   6.9785   40.783   8.8594   0.0000   0.0000   40.783   8.8594  ?   ?    49.976   6.9785 0.000000 6.978493 
1 1 1   16  -17    7 o   22.880   7.1313   8.9306   4.7208   5.4829   6.3023   13.338   7.1258   19.292   7.8857   26.269   8.8105 -6.977062 11.82410 
1 1 1   16  -17    8 o   19.074   7.0607   5.8095   4.6652   12.930   6.4202  -2.1560   6.7905   26.282   8.3341   14.999   7.0067 11.28336 10.88813 
1 1 1   16  -17    9 o   19.530   7.0628   6.2487   4.6268   13.679   6.6777  -0.6116   6.4165   26.798   8.4998   15.358   7.0450 11.43994 11.03988 
1 1 1   16  -17   10 o   22.179   7.2214   8.5030   4.7978   7.0466   6.5086   10.236   7.1002   20.470   8.1373   23.160   8.6833 -2.690374 11.90028 
1 1 1   16  -17   11 o   15.185   6.4148   2.1111   4.3709   11.115   6.1745  -6.9326   6.1882   24.383   8.2012   12.441   6.0431 11.94157 10.18719 
1 1 1   16  -16    0 o   17.310   6.9047   3.6623   4.7008   5.4828   6.1536   1.1113   7.2844   19.787   7.8977   17.546   7.8266 2.241142 11.11890 
1 1 1   16  -16    1 o   22.466   7.0937   8.1654   4.6551   11.485   6.3509   4.3107   6.8433   25.703   8.3037   19.287   8.0805 6.416315 11.58649 
1 1 1   16  -16    2 o   36.477   6.0510   20.213   5.5621   25.488   7.5495   13.950   8.2261   39.549   7.5855   27.345   9.4601 12.20362 12.12571 
1 1 1   16  -16    3 o   57.649   6.9588   52.049   10.265   0.0000   0.0000   52.049   10.265  ?   ?    57.649   6.9588 0.000000 6.958792 
1 1 1   16  -16    4 o   10.092   4.9101  -6.1043   4.1296  -8.4264   5.3771  -2.7657   6.4477   11.175   5.4725   14.829   6.8938 -3.654097 8.801874 
1 1 1   16  -16    5 o   32.271   6.1823   15.993   5.0204   14.925   6.5857   17.476   7.7573   29.401   8.2442   31.082   9.0241 -1.681202 12.22294 
1 1 1   16  -16    6 o   49.122   4.6410   34.495   5.8831   38.867   8.3836   30.253   8.2578   50.128   6.5616   43.048   7.6244 7.079300 10.05917 
1 1 1   16  -16    7 o   23.844   7.0213   9.2710   4.6668   7.1877   6.2485   11.899   7.0179   21.308   8.1103   25.748   8.7430 -4.440142 11.92547 
1 1 1   16  -16    8 o   11.399   5.2827  -2.1161   3.7406  -5.6698   5.0250   2.3004   5.6018   11.621   5.5957   16.812   7.1876 -5.191153 9.109003 
1 1 1   16  -16    9 o   19.232   7.0254   5.6759   4.5946  -0.6410   6.0604   14.214   7.0459   15.301   6.9531   27.792   8.7204 -12.49078 11.15302 
1 1 1   16  -16   10 o   55.679   4.3933   44.291   6.3362   53.612   9.2178   35.941   8.7242   59.097   6.0582   46.713   7.3978 12.38379 9.561902 
1 1 1   16  -16   11 o   29.632   6.3609   14.010   4.7751   12.530   6.5156   15.727   7.0185   26.091   8.4087   29.087   8.6228 -2.995920 12.04407 
1 1 1   16  -16   12 o   17.462   6.8378   4.2331   4.5329   3.8805   6.2171   4.6333   6.6231   18.122   7.6528   18.879   7.9316 -0.7570934 11.02157 
1 1 1   16  -16   13 o   14.610   6.7375  -1.4320   5.9763  -1.4320   5.9763   0.0000   0.0000   14.610   6.7375  ?   ?  0.000000 6.737526 
1 1 1   16  -15    0 o   29.702   6.8348   13.771   5.1914   10.180   6.9414   18.330   7.8206   24.722   8.6822   32.559   8.9295 -7.837145 12.45462 
1 1 1   16  -15    1 o   16.670   6.8821   2.4952   4.8602   5.8136   6.4229  -1.9504   7.4342   20.672   8.1259   16.512   7.5778 4.159615 11.11095 
1 1 1   16  -15    2 o   17.839   6.8919   3.9694   4.5571   0.6023   6.1588   8.0433   6.7745   16.614   7.3145   22.792   8.4943 -6.178131 11.20957 
1 1 1   16  -15    3 o   43.079   5.2933   26.776   5.8298   25.893   7.7992   27.894   8.7763   40.373   7.6777   41.179   8.4444 -0.8062057 11.41293 
1 1 1   16  -15    4 o   39.760   5.2942   22.853   5.3605   17.612   7.0801   29.892   8.2055   32.578   8.2987   43.638   7.4688 -11.05965 11.16472 
1 1 1   16  -15    5 o   17.268   6.8060   3.4588   4.5171   6.3921   6.0734  -0.1723   6.7573   21.042   7.9991   16.750   7.4999 4.292566 10.96508 
1 1 1   16  -15    6 o   35.508   5.7212   18.616   5.1251   19.810   6.5002   16.655   8.3320   35.456   7.2644   30.514   9.4680 4.941389 11.93374 
1 1 1   16  -15    7 o   36.307   6.0139   19.701   5.5025   21.105   7.2594   17.806   8.4360   35.982   7.9384   31.493   9.4804 4.489420 12.36512 
1 1 1   16  -15    8 o   32.101   6.3467   15.724   5.1321   16.341   6.8820   14.950   7.7029   31.156   8.3065   29.088   9.1164 2.068624 12.33314 
1 1 1   16  -15    9 o   19.693   6.9536   5.7937   4.4575   6.4331   6.0379   5.0279   6.6082   20.868   7.9654   19.925   8.1017 0.9428387 11.36154 
1 1 1   16  -15   10 o   30.265   8.5208   15.927   7.0202   0.0000   0.0000   15.927   7.0202  ?   ?    30.265   8.5208 0.000000 8.520766 
1 1 1   16  -15   11 o   17.931   6.7112   4.5158   4.2377   5.6836   5.7450   3.1221   6.2763   19.812   7.7146   18.040   7.6575 1.772469 10.86976 
1 1 1   16  -15   12 o   12.717   5.7537  -0.9731   4.0959  -4.8918   5.4830   3.9745   6.1609   12.583   6.0015   18.478   7.6980 -5.895011 9.760975 
1 1 1   16  -15   13 o   28.263   6.7347   12.943   4.9001   13.784   7.0690   12.165   6.7986   27.263   8.7557   25.768   8.6060 1.495245 12.27701 
1 1 1   16  -15   14 o   13.995   6.3925  -1.1688   5.2073  -2.6124   8.3297  -0.2426   6.6718   16.404   7.6943   16.043   7.2921 0.3616486 10.60079 
1 1 1   16  -15   15 o   17.051   6.7017   3.8650   4.3684  -2.8343   5.5583   14.688   7.0648   13.504   6.3184   28.009   8.7229 -14.50513 10.77083 
1 1 1   16  -14    0 o   22.899   7.3895   8.0055   5.0306  -3.3194   6.5080   24.817   7.9293   15.072   6.9788   39.784   7.9104 -24.71209 10.54880 
1 1 1   16  -14    1 o   53.327   4.6157   39.574   6.3647   39.055   8.6941   40.174   9.3430   51.360   6.6372   51.666   7.1131 -0.3059349 9.728749 
1 1 1   16  -14    2 o   18.042   7.1093   3.6173   4.9276   10.110   7.0017  -2.7547   6.9361   25.290   8.7290   15.889   7.3020 9.400785 11.38044 
1 1 1   16  -14    3 o   22.234   7.2263   7.4354   4.8051   7.6355   6.8277   7.2390   6.7635   22.921   8.5305   22.538   8.4701 0.3828678 12.02129 
1 1 1   16  -14    4 o   57.499   4.6430   45.985   6.9125   54.229   10.142   38.833   9.4461   60.774   6.4909   50.576   7.3682 10.19732 9.819480 
1 1 1   16  -14    5 o   47.903   4.8491   32.197   5.9826   35.465   8.4236   28.871   8.4984   48.760   6.8003   43.073   7.8440 5.686665 10.38131 
1 1 1   16  -14    6 o   23.465   7.0428   8.4435   4.6607   5.2703   6.3810   12.072   6.8238   20.536   8.0907   27.209   8.5882 -6.673534 11.79901 
1 1 1   16  -14    7 o   18.940   6.8314   4.9370   4.3244   0.8437   5.4236   12.081   7.1652   16.147   6.9894   27.052   8.8258 -10.90480 11.25820 
1 1 1   16  -14    8 o   51.438   4.7753   37.200   6.3416   40.998   8.9908   33.440   8.9462   52.268   6.7439   46.314   7.6646 5.954018 10.20913 
1 1 1   16  -14    9 o   14.449   6.2684   0.4263   4.3816   6.7656   6.1547  -6.0885   6.2393   21.562   8.0844   13.396   6.3929 8.165535 10.30665 
1 1 1   16  -14   10 o   30.855   6.5528   14.556   5.1171   14.888   7.0919   14.196   7.3909   29.688   8.6310   28.789   8.9147 0.8981457 12.40827 
1 1 1   16  -14   11 o   37.331   5.5212   20.389   5.2203   26.467   7.5161   14.724   7.2561   41.126   7.2638   29.249   8.7896 11.87656 11.40259 
1 1 1   16  -14   12 o   27.650   6.9567   12.139   5.0190   11.060   6.7119   13.509   7.5595   25.468   8.5507   27.617   9.0681 -2.149137 12.46376 
1 1 1   16  -14   13 o   30.811   6.5777   14.866   5.1316   11.325   6.7491   19.719   7.9006   25.466   8.5743   33.315   8.9083 -7.848988 12.36431 
1 1 1   16  -14   14 o   41.186   7.3755   27.519   7.6417   27.519   7.6417   0.0000   0.0000   41.186   7.3755  ?   ?  0.000000 7.375517 
1 1 1   16  -14   15 o   66.642   6.2677   68.258   10.780   0.0000   0.0000   68.258   10.780  ?   ?    66.642   6.2677 0.000000 6.267746 
1 1 1   16  -14   16 o   25.079   6.9291   10.350   4.6888   7.0249   6.4147   14.165   6.8706   20.971   8.1557   27.868   8.5895 -6.897253 11.84465 
1 1 1   16  -13    0 o   33.195   6.2796   16.055   5.2444   14.661   7.0512   17.781   7.8456   30.529   8.5200   33.440   8.8471 -2.910105 12.28254 
1 1 1   16  -13    1 o   30.101   6.8466   13.483   5.2606   7.4457   7.0690   20.977   7.8755   23.289   8.6774   36.744   8.3913 -13.45487 12.07115 
1 1 1   16  -13    2 o   44.247   5.2923   27.449   5.9941   26.908   8.2706   28.048   8.6995   42.218   7.7884   42.925   8.0565 -0.7066269 11.20561 
1 1 1   16  -13    3 o   28.935   7.0110   12.539   5.2422   14.692   7.4416   10.418   7.3859   30.455   8.8374   26.140   8.9685 4.315966 12.59104 
1 1 1   16  -13    4 o   60.770   4.3114   50.457   6.7978   42.740   9.2162   59.665   10.067   54.300   6.6373   64.795   6.0181 -10.49489 8.959432 
1 1 1   16  -13    5 f   34.567   6.3027   17.423   5.4799   21.083   8.2537   14.538   7.3282   36.465   8.7737   30.227   8.7695 6.238247 12.40494 
1 1 1   16  -13    6 o   40.334   5.7220   23.248   5.8581   15.868   7.8206   32.683   8.8425   31.303   9.0529   46.602   7.5219 -15.29866 11.77001 
1 1 1   16  -13    7 o   33.773   6.4884   16.846   5.5148   16.306   8.2710   17.278   7.3996   31.448   9.3693   32.913   8.5366 -1.464830 12.67504 
1 1 1   16  -13    8 o   40.436   5.5299   23.346   5.6865   29.821   8.5475   18.204   7.6167   44.167   7.6899   33.639   8.6284 10.52739 11.55784 
1 1 1   16  -13    9 o   25.961   6.9181   10.292   4.7751   8.2975   6.7059   12.344   6.8013   23.537   8.5043   27.662   8.5494 -4.124811 12.05885 
1 1 1   16  -13   10 o   42.640   5.0950   25.767   5.5613   24.233   7.7009   27.439   8.0397   39.417   7.7574   42.153   7.5820 -2.736412 10.84725 
1 1 1   16  -13   11 o   61.355   4.3570   52.179   6.9357   49.336   9.4802   55.455   10.174   57.793   6.3881   61.216   6.4615 -3.423340 9.086181 
1 1 1   16  -13   12 o   30.125   6.6097   13.853   5.0571   10.683   6.7469   17.918   7.6398   25.537   8.5730   32.669   8.7704 -7.131735 12.26441 
1 1 1   16  -13   13 o   19.944   7.0172   5.8601   4.5355   4.7024   6.0411   7.3557   6.8661   19.530   7.8146   22.191   8.4884 -2.660784 11.53785 
1 1 1   16  -13   14 o   27.470   6.8686   11.940   4.9145   13.129   6.5675   10.428   7.4086   27.727   8.3689   24.724   8.9379 3.002848 12.24437 
1 1 1   16  -13   15 o   13.884   6.0652   0.3500   4.1625   0.9730   5.8428  -0.2920   5.9316   16.278   7.1463   15.579   6.9976 0.6984854 10.00183 
1 1 1   16  -13   16 o   16.523   6.5750   3.2293   4.2531   7.3519   6.1455  -0.5601   5.8920   21.436   8.0703   15.288   6.9105 6.147917 10.62477 
1 1 1   16  -13   17 o   25.080   6.7259   10.155   4.4959   8.8355   6.3735   11.463   6.3431   22.783   8.2817   25.491   8.3035 -2.708603 11.72754 
1 1 1   16  -12    0 o   65.320   4.4390   57.976   7.5273   68.550   11.042   48.796   10.289   69.871   6.1129   58.332   6.8867 11.53887 9.208355 
1 1 1   16  -12    1 o   26.928   7.3110   10.748   5.2736   16.681   7.6656   5.4161   7.2663   32.902   8.7642   22.013   8.6462 10.88865 12.31130 
1 1 1   16  -12    2 o   26.508   7.2316   10.389   5.1451   13.594   7.4608   7.4834   7.1048   29.747   8.9068   23.687   8.7236 6.060179 12.46725 
1 1 1   16  -12    3 o   33.672   6.4792   16.364   5.4906   9.8297   7.6306   23.380   7.9066   26.025   9.1052   39.580   7.9255 -13.55500 12.07138 
1 1 1   16  -12    4 o   66.178   4.2475   59.322   7.3021   66.890   10.991   53.341   9.7700   68.958   6.1683   61.537   6.1623 7.421021 8.719042 
1 1 1   16  -12    5 o   63.199   4.2566   54.165   6.9844   55.323   10.301   53.180   9.5020   62.450   6.4071   61.523   5.9900 0.9267540 8.771036 
1 1 1   16  -12    6 f   48.831   4.6886   32.730   5.9056   38.252   9.1431   28.778   7.7357   51.387   6.9949   44.559   6.8685 6.827900 9.803282 
1 1 1   16  -12    7 o   33.260   6.3483   16.033   5.3130   21.035   8.0562   12.183   7.0678   36.903   8.5302   28.095   8.7206 8.807446 12.19893 
1 1 1   16  -12    8 o   16.844   6.8456   2.3205   4.7149   9.0768   6.6244  -4.6164   6.7123   24.740   8.4932   14.986   6.9891 9.754075 10.99921 
1 1 1   16  -12    9 f   25.952   7.0675   10.148   4.9194   9.3692   6.9179   10.945   6.9969   24.966   8.6731   26.551   8.7244 -1.585058 12.30199 
1 1 1   16  -12   10 o   26.888   6.9094   10.912   4.8778   10.194   6.8776   11.639   6.9192   25.663   8.6554   27.148   8.6565 -1.484959 12.24140 
1 1 1   16  -12   11 o   53.614   4.5107   39.758   6.2570   34.174   8.3932   46.742   9.3877   47.960   6.8999   56.572   6.4705 -8.612831 9.459213 
1 1 1   16  -12   12 o   9.3035   4.6035  -8.7051   4.1455  -8.5289   5.3248  -8.9763   6.6053   11.284   5.5086   12.939   6.2754 -1.655245 8.350140 
1 1 1   16  -12   13 o   25.007   7.0641   9.6884   4.8168   7.6753   6.4378   12.249   7.2601   22.683   8.3115   27.203   8.8845 -4.519171 12.16620 
1 1 1   16  -12   15 o   28.987   7.9360   13.871   6.1834   21.248   7.7742   1.1687   10.202   35.589   8.4843   20.111   9.0915 15.47880 12.43538 
1 1 1   16  -12   16 o   30.551   6.1821   14.270   4.7630   15.459   6.7154   13.066   6.7568   30.110   8.2815   27.455   8.5274 2.655207 11.88692 
1 1 1   16  -12   17 o   35.519   5.5371   18.766   4.9687   19.070   6.9365   18.445   7.1207   33.636   8.0112   32.748   8.3118 0.8875847 11.54408 
1 1 1   16  -12   18 f   23.273   6.9991   8.8029   4.5997   4.3611   6.2585   14.020   6.7829   18.931   7.8119   28.113   8.5094 -9.182596 11.55149 
1 1 1   16  -11    2 o   51.801   4.7740   36.539   6.3855   40.821   9.4320   32.916   8.6762   53.643   6.8922   47.959   7.1455 5.684788 9.927779 
1 1 1   16  -11    3 o   35.135   6.1610   17.477   5.4470   17.716   7.8892   17.260   7.5298   34.212   8.7847   33.879   8.5193 0.3332596 12.23716 
1 1 1   16  -11    4 f   73.759   4.0028   73.029   7.6816   76.287   11.418   70.336   10.382   74.200   5.9422   71.456   5.6088 2.744125 8.171227 
1 1 1   16  -11    5 o   40.385   5.2513   22.559   5.4074   32.592   7.9107   13.759   7.4083   48.023   6.4725   30.154   8.8372 17.86890 10.95397 
1 1 1   16  -11    6 o   76.038   4.1940   77.903   8.2960   71.537   11.478   84.867   12.005   71.561   6.2030   78.200   5.9223 -6.639473 8.576148 
1 1 1   16  -11    7 o   13.603   6.1050  -1.5255   4.5050  -0.5288   6.0878  -2.7319   6.6978   16.557   7.2811   16.072   7.3058 0.4847546 10.31452 
1 1 1   16  -11    8 o   37.097   5.7321   19.399   5.3742   17.683   7.4004   21.314   7.8172   34.083   8.3743   37.601   8.1924 -3.518612 11.71519 
1 1 1   16  -11    9 o   54.804   4.5757   41.050   6.4888   39.252   8.9108   43.080   9.4677   52.311   6.6749   54.767   6.7632 -2.456459 9.502379 
1 1 1   16  -11   10 o   92.730   3.8530  115.803   9.3307  110.296   12.852  121.941   13.568   88.905   5.5634   93.472   5.5839 -4.567139 7.882342 
1 1 1   16  -11   11 o   21.045   7.3123   6.1999   4.9175   1.9887   6.5289   11.721   7.4756   18.484   7.8260   27.363   9.0193 -8.878395 11.94128 
1 1 1   16  -11   12 o   38.024   5.4620   20.567   5.2680   19.043   6.9372   22.644   8.0966   35.168   7.7613   37.971   8.3887 -2.803108 11.42839 
1 1 1   16  -11   13 o   53.702   6.3660   42.058   8.7542   42.058   8.7542   0.0000   0.0000   53.702   6.3660  ?   ?  0.000000 6.366045 
1 1 1   16  -11   14 o  103.102   5.6253  151.542   15.089   0.0000   0.0000  151.542   15.089  ?   ?   103.102   5.6253 0.000000 5.625329 
1 1 1   16  -11   15 o   21.109   6.9905   6.6887   4.4889   0.1533   5.7270   17.100   7.2284   15.983   7.0442   32.213   8.4773 -16.22992 11.02208 
1 1 1   16  -11   16 o   37.718   5.3606   20.661   5.1317   13.185   6.5285   32.747   8.3014   28.066   8.3154   45.986   7.1443 -17.91991 10.96296 
1 1 1   16  -11   17 o   23.186   6.7085   8.4647   4.2937   11.810   5.8766   4.6335   6.2887   26.615   7.8903   19.431   7.9023 7.184044 11.16710 
1 1 1   16  -11   18 o   21.069   6.5752   6.9385   4.0118   4.8498   5.3288   9.6713   6.0953   18.956   7.4163   23.972   8.1480 -5.015467 11.01781 
1 1 1   16  -10    0 o  101.849   3.7376  137.929   9.9413  144.927   14.539  131.784   13.623  103.266   5.4101   98.528   5.3143 4.737915 7.583591 
1 1 1   16  -10    1 o   31.845   10.314   15.175   9.7928   1.0286   14.104   28.344   13.608   25.265   11.097   42.092   11.868 -16.82657 16.24764 
1 1 1   16  -10    6 f   71.126   4.0987   67.856   7.5810   87.797   11.575   52.876   10.032   80.068   5.5702   61.625   6.3233 18.44267 8.426770 
1 1 1   16  -10    7 o   18.880   7.1926   3.8754   4.9173   0.1060   7.0240   7.4985   6.8863   18.223   7.9210   23.868   8.6189 -5.645761 11.70583 
1 1 1   16  -10    8 o   22.296   7.1535   6.9792   4.7195   13.043   6.5165   0.2895   6.8443   29.584   8.1666   18.091   7.8414 11.49271 11.32167 
1 1 1   16  -10    9 o   33.606   6.3543   16.161   5.3725   14.868   7.3211   17.670   7.9086   31.279   8.6646   34.011   8.8272 -2.731632 12.36910 
1 1 1   16  -10   10 o   74.813   4.0881   75.470   7.9569   73.213   11.159   77.804   11.349   72.420   5.9529   74.741   5.8614 -2.320213 8.354233 
1 1 1   16  -10   11 o   15.007   6.2966   1.0149   4.1653   0.5122   5.6602   1.6086   6.1516   16.611   7.1654   17.980   7.6036 -1.368628 10.44782 
1 1 1   16  -10   12 o   19.374   6.8377   5.0162   4.3095   1.3421   5.9937   8.9484   6.2007   17.515   7.4602   24.543   8.2187 -7.028624 11.09963 
1 1 1   16  -10   13 o   20.378   7.0099   5.8221   4.5136   8.2673   6.2249   3.1113   6.5544   23.681   8.2272   19.275   7.9776 4.405859 11.45989 
1 1 1   16  -10   14 o   49.489   4.5887   33.937   5.8631   22.310   7.6190   50.820   9.1809   37.903   7.9509   59.499   5.9900 -21.59594 9.954731 
1 1 1   16  -10   15 o   26.597   6.8049   10.776   4.7459   12.798   6.4813   8.4373   6.9686   28.241   8.2627   23.704   8.6532 4.536926 11.96452 
1 1 1   16  -10   16 o   26.308   8.7678   11.382   7.0574   0.0000   0.0000   11.382   7.0574  ?   ?    26.308   8.7678 0.000000 8.767774 
1 1 1   16  -10   17 o   24.100   7.0161   9.1382   4.6835  -1.9695   5.8190   29.569   7.8918   14.708   6.7330   43.660   7.1705 -28.95201 9.836131 
1 1 1   16  -10   18 o   37.621   5.3430   20.687   5.1020   21.473   7.0182   19.807   7.4299   36.448   7.6185   34.232   8.3789 2.215881 11.32463 
1 1 1   16  -10   19 o   25.754   6.6176   10.453   4.4747   9.5906   6.3027   11.330   6.3540   23.913   8.2802   25.740   8.3047 -1.827005 11.72727 
1 1 1   16   -9    0 o   86.127   3.9392   98.458   8.8602  111.988   13.343   87.785   11.850   90.924   5.6471   80.448   5.6768 10.47613 8.007252 
1 1 1   16   -9    1 f   67.073   4.2137   60.070   7.3434   56.993   10.517   62.997   10.258   64.442   6.3312   68.021   5.8309 -3.579659 8.607170 
1 1 1   16   -9    2 o   57.987   4.6380   45.183   6.9648   43.951   9.9497   46.367   9.7526   56.237   6.9209   57.952   6.5595 -1.715515 9.535517 
1 1 1   16   -9    3 o   31.756   6.4660   14.214   5.1801   4.4384   7.1664   24.910   7.4963   21.731   8.5702   42.056   7.0767 -20.32461 11.11432 
1 1 1   16   -9    4 o  120.499   3.7756  192.676   11.881  184.301   16.630  201.408   16.981  116.843   5.4499  122.240   5.3193 -5.397163 7.615508 
1 1 1   16   -9    8 o   87.243   3.9263  101.508   8.9456   99.670   12.588  103.383   12.715   85.317   5.6820   86.933   5.6311 -1.616104 7.999653 
1 1 1   16   -9    9 o   15.934   6.6574   1.1384   4.6269  -2.7097   6.3097   5.6145   6.8051   15.677   7.1126   22.128   8.4540 -6.451239 11.04799 
1 1 1   16   -9   10 o   76.358   3.8696   78.118   7.6912   79.438   10.866   76.792   10.888   76.026   5.5103   74.665   5.6251 1.360847 7.874316 
1 1 1   16   -9   11 o   16.907   6.8392   2.2321   4.6821   6.0760   6.4336  -2.0963   6.8270   22.106   8.2701   16.588   7.4737 5.518648 11.14676 
1 1 1   16   -9   12 o   18.574   6.9473   4.0863   4.5398   13.200   6.5409  -4.3845   6.3059   29.444   8.2020   14.649   6.8128 14.79431 10.66238 
1 1 1   16   -9   13 o   27.598   6.3642   11.158   4.4932   11.355   5.9992   10.906   6.7811   27.297   7.9389   26.713   8.5752 0.5845833 11.68585 
1 1 1   16   -9   14 o   22.239   7.0062   7.2709   4.5430   12.070   6.3356   2.1922   6.5179   27.859   8.1746   18.593   7.8428 9.266052 11.32846 
1 1 1   16   -9   15 o   44.053   4.9222   27.162   5.5660   27.434   7.6358   26.854   8.1304   42.840   7.0719   41.888   7.7167 0.9520645 10.46704 
1 1 1   16   -9   16 o   15.350   6.8969  -1.1433   5.7671  -1.1433   5.7671   0.0000   0.0000   15.350   6.8969  ?   ?  0.000000 6.896905 
1 1 1   16   -9   17 o   40.431   4.9934   23.229   5.1604   17.363   6.6121   32.369   8.2537   33.010   7.7948   46.086   7.0845 -13.07666 10.53326 
1 1 1   16   -9   18 o   47.022   4.6399   31.208   5.6235   32.843   7.8760   29.508   8.0321   46.499   6.6774   43.433   7.3432 3.066189 9.925233 
1 1 1   16   -9   19 o   27.009   6.5390   11.363   4.5629   6.7039   6.0582   17.472   6.9364   21.160   8.0020   32.257   8.2126 -11.09707 11.46643 
1 1 1   16   -8    0 f  128.167   3.7058  217.079   12.404  230.603   18.027  204.920   17.093  131.311   5.2568  123.765   5.2885 7.545815 7.456690 
1 1 1   16   -8    1 f   90.767   3.8371  108.964   9.0953  100.084   12.726  118.236   13.004   86.164   5.6875   93.858   5.3273 -7.693291 7.792783 
1 1 1   16   -8    2 o   94.111   3.7883  117.123   9.3106  120.564   13.502  114.003   12.856   94.688   5.4836   92.124   5.3670 2.564621 7.672976 
1 1 1   16   -8    3 o   91.067   3.8803  109.776   9.2282  116.524   13.468  103.804   12.670   93.006   5.5706   87.773   5.5559 5.233093 7.867685 
1 1 1   16   -8    4 o   45.858   4.9881   28.413   5.8774   33.720   8.4263   23.384   8.2020   49.384   6.7072   40.487   8.0409 8.896980 10.47105 
1 1 1   16   -8    5 o   99.524   3.8146  131.225   9.9145  151.726   14.907  114.963   13.276  106.130   5.3963   92.273   5.5351 13.85691 7.730290 
1 1 1   16   -8    6 o   79.284   3.9980   83.689   8.2513   93.464   12.054   75.068   11.319   83.052   5.5900   74.246   5.8860 8.806107 8.117440 
1 1 1   16   -8    9 o   54.677   9.0372   43.983   12.453   0.0000   0.0000   43.983   12.453  ?   ?    54.677   9.0372 0.000000 9.037233 
1 1 1   16   -8   10 o   58.316   4.4311   45.877   6.6978   34.827   9.0500   59.260   9.9595   49.454   7.2201   65.560   5.8795 -16.10603 9.311253 
1 1 1   16   -8   11 o   47.417   4.6447   30.587   5.6777   34.593   8.2904   27.047   7.7917   49.514   6.5740   43.421   7.1180 6.092625 9.689302 
1 1 1   16   -8   12 o   46.202   4.5912   29.110   5.4663   29.663   7.8587   28.593   7.6085   45.536   6.8182   44.749   6.7181 0.7871742 9.571857 
1 1 1   16   -8   13 o   37.005   5.4490   19.217   5.1083   19.550   7.5721   18.940   6.9202   35.851   8.2579   35.603   7.6693 0.2475243 11.26991 
1 1 1   16   -8   14 o   50.564   4.4878   35.028   5.8645   44.433   8.9392   27.922   7.7704   55.842   6.2363   43.635   7.0601 12.20718 9.419992 
1 1 1   16   -8   15 o   14.893   6.3011   0.9052   4.2279  -2.3214   5.5582   5.3355   6.5130   14.531   6.6244   21.055   8.2097 -6.524517 10.54906 
1 1 1   16   -8   16 o   16.504   6.5528   2.6854   4.2159   2.2761   6.3083   3.0157   5.6673   18.315   7.7201   18.277   7.4753 0.3751183E-01 10.74616 
1 1 1   16   -8   17 o   46.576   7.0724   32.703   8.3321   0.0000   0.0000   32.703   8.3321  ?   ?    46.576   7.0724 0.000000 7.072379 
1 1 1   16   -8   18 o   27.336   6.4810   11.413   4.5563   16.469   6.0523   4.7982   6.9223   32.387   7.3270   20.289   8.2756 12.09769 11.05311 
1 1 1   16   -8   19 o   22.643   6.8926   8.0275   4.4410   12.671   6.4070   3.7338   6.1612   27.473   8.2602   18.756   7.7463 8.717146 11.32409 
1 1 1   16   -8   20 o   27.069   6.7306   11.510   4.7378   17.943   6.8827   5.7170   6.5316   32.838   8.0807   20.482   8.1487 12.35622 11.47600 
1 1 1   16   -7    0 o   60.947   4.1460   49.349   6.5598   52.751   9.7420   46.527   8.8727   62.436   6.0506   58.666   5.8701 3.770340 8.430174 
1 1 1   16   -7    1 o   18.197   6.8745   3.3646   4.4682  -2.6749   5.8424   11.874   6.9350   15.305   6.9031   29.051   8.5606 -13.74647 10.99709 
1 1 1   16   -7    2 o  147.762   3.6835  288.046   14.214  303.411   20.755  274.475   19.506  150.847   5.2685  143.509   5.2048 7.337463 7.405853 
1 1 1   16   -7    3 o   88.339   3.7888  103.042   8.7407   97.956   12.122  108.549   12.615   85.461   5.4601   90.009   5.3914 -4.547745 7.673351 
1 1 1   16   -7    4 o   89.662   3.8626  106.245   9.0444  101.775   12.651  110.918   12.935   87.020   5.5965   90.914   5.4738 -3.893692 7.828345 
1 1 1   16   -7    5 o   51.760   4.5622   35.868   6.1038   28.522   8.1331   45.341   9.2357   45.290   7.1106   57.672   6.2312 -12.38134 9.454528 
1 1 1   16   -7    6 o  112.074   3.6606  166.033   10.714  172.206   15.464  160.335   14.858  113.426   5.2206  109.459   5.1977 3.967667 7.366825 
1 1 1   16   -7    7 o   57.759   4.3616   44.631   6.5305   38.171   8.9100   52.129   9.5996   52.557   6.6397   61.807   6.0239 -9.249603 8.965096 
1 1 1   16   -7   10 o   75.115   8.0538   80.477   15.552   0.0000   0.0000   80.477   15.552  ?   ?    75.115   8.0538 0.000000 8.053828 
1 1 1   16   -7   11 o   88.115   3.7624  103.376   8.6577  109.536   12.681   97.997   11.849   89.619   5.4439   84.794   5.3789 4.824905 7.652951 
1 1 1   16   -7   12 o   23.780   7.0422   8.1222   4.6830   5.5082   6.7946   10.488   6.4634   21.979   8.4354   26.763   8.3448 -4.784557 11.86553 
1 1 1   16   -7   13 o   29.147   6.0018   12.142   4.4162   12.521   6.5917   11.833   5.9487   28.849   8.3020   28.182   7.8117 0.6673660 11.39939 
1 1 1   16   -7   14 o   65.881   4.0304   58.652   6.9010   54.798   9.7593   62.507   9.7598   62.365   6.0690   66.969   5.6328 -4.604080 8.280223 
1 1 1   16   -7   15 o   25.319   6.8322   9.5319   4.6222   11.579   6.7614   7.7357   6.3331   27.377   8.5348   23.322   8.2827 4.055283 11.89310 
1 1 1   16   -7   16 o   34.421   5.7049   17.008   4.9486   15.848   6.9125   18.227   7.0876   31.754   8.2580   34.234   8.0610 -2.479849 11.54011 
1 1 1   16   -7   17 o   13.941   6.2696  -1.2945   4.7780  -1.2945   4.7780   0.0000   0.0000   13.941   6.2696  ?   ?  0.000000 6.269616 
1 1 1   16   -7   18 o   53.902   4.4331   40.365   6.1849   32.900   8.3726   49.332   9.1762   46.528   7.1167   58.089   6.1420 -11.56104 9.400615 
1 1 1   16   -7   19 o   18.032   6.6213   4.4035   4.0888   6.8705   5.6995   1.7874   5.8691   21.445   7.8261   17.150   7.3453 4.294792 10.73320 
1 1 1   16   -7   20 o   25.438   6.7502   10.141   4.5585   9.3936   6.6588   10.801   6.2538   23.941   8.4941   25.462   8.2414 -1.520441 11.83514 
1 1 1   16   -6    0 o   76.498   5.7437   78.521   11.391   78.521   11.391   0.0000   0.0000   76.498   5.7437  ?   ?  0.000000 5.743679 
1 1 1   16   -6    1 o   87.934   3.7841  101.941   8.6899   98.505   12.110  105.590   12.477   85.845   5.4297   88.901   5.3998 -3.056099 7.657643 
1 1 1   16   -6    2 o   90.195   3.7493  107.241   8.8313  110.307   12.581  104.262   12.399   90.893   5.3235   88.330   5.4012 2.562904 7.583711 
1 1 1   16   -6    3 o  110.918   3.6574  162.139   10.594  162.355   15.035  161.925   14.931  110.469   5.2114  110.334   5.1818 0.1347198 7.349149 
1 1 1   16   -6    4 o   41.823   5.0868   23.586   5.4415   19.798   7.6389   27.489   7.7534   37.423   8.0548   44.668   6.8665 -7.244816 10.58435 
1 1 1   16   -6    5 o   98.045   3.7594  126.863   9.6257  121.348   13.427  132.693   13.806   95.204   5.4229   99.610   5.3267 -4.406380 7.601465 
1 1 1   16   -6    6 o   59.480   4.1866   47.072   6.4618   48.984   9.5916   45.484   8.7438   60.029   6.2081   57.950   5.8581 2.079269 8.535661 
1 1 1   16   -6    7 o   32.009   6.5603   14.346   5.2997   15.448   7.3269   13.138   7.6750   32.764   8.4930   30.327   9.0232 2.437099 12.39148 
1 1 1   16   -6    8 f   60.698   5.8732   50.144   9.1934   50.144   9.1934   0.0000   0.0000   60.698   5.8732  ?   ?  0.000000 5.873177 
1 1 1   16   -6   11 o   56.123   4.4284   42.410   6.4379   48.326   9.3069   36.981   8.9148   59.158   6.1123   51.335   6.8183 7.822590 9.156950 
1 1 1   16   -6   12 o   74.493   3.8925   74.198   7.5462   82.189   11.359   67.886   10.096   77.427   5.6569   70.407   5.5355 7.020241 7.914642 
1 1 1   16   -6   13 o   28.286   6.4319   11.516   4.6439   11.128   6.8043   11.854   6.3537   27.444   8.5628   28.257   8.1563 -0.8128071 11.82564 
1 1 1   16   -6   14 o   52.341   4.4184   37.266   5.9830   48.384   8.9360   28.232   8.0548   58.814   5.8974   44.033   7.2575 14.78138 9.351532 
1 1 1   16   -6   15 o   61.785   4.2357   51.859   6.7932   51.773   9.4194   51.952   9.8065   60.553   6.0370   60.458   6.3038 0.9549332E-01 8.728289 
1 1 1   16   -6   16 o   24.058   6.7761   8.6047   4.4388   13.860   6.4666   3.9220   6.1039   29.899   8.0867   19.589   7.8492 10.31025 11.26964 
1 1 1   16   -6   17 o   35.280   5.6740   17.870   5.0505   17.943   6.8941   17.785   7.4200   33.991   7.9142   33.456   8.4811 0.5352669 11.60010 
1 1 1   16   -6   18 o   45.124   5.8815   29.469   6.7662   32.817   13.284   28.296   7.8626   41.806   11.704   43.184   7.2272 -1.377953 13.75520 
1 1 1   16   -6   19 o   30.614   5.7071   13.797   4.3949   17.789   6.3632   10.155   6.0772   33.632   7.4418   25.084   8.1248 8.548693 11.01785 
1 1 1   16   -6   20 o   24.660   6.4622   9.3869   4.2120   13.236   6.3970   6.4412   5.5963   28.191   8.1976   20.911   7.7347 7.280298 11.27061 
1 1 1   16   -5    0 o   93.653   3.6254  115.444   8.8668  107.838   12.126  124.185   12.999   90.001   5.1809   96.606   5.1711 -6.604454 7.319953 
1 1 1   16   -5    1 o  100.418   3.6276  132.733   9.5132  138.566   13.539  127.045   13.370  102.210   5.0724   97.678   5.2606 4.532204 7.307689 
1 1 1   16   -5    2 o   32.430   5.8458   14.428   4.7688   14.472   6.5097   14.376   7.0058   32.069   7.8390   31.914   8.3203 0.1541977 11.43138 
1 1 1   16   -5    3 o   86.184   3.7402   97.852   8.4182   91.639   11.560  104.867   12.283   82.850   5.3718   88.666   5.3293 -5.815331 7.566883 
1 1 1   16   -5    4 o   46.312   4.6633   28.679   5.5633   27.835   7.6967   29.603   8.0506   45.051   6.7498   46.458   6.8402 -1.407089 9.609837 
1 1 1   16   -5    5 o  139.143   3.7187  255.205   13.513  278.049   20.476  237.580   17.986  144.473   5.4271  133.676   5.1520 10.79633 7.483067 
1 1 1   16   -5    6 o   76.291   3.8987   77.038   7.7416   67.090   10.595   88.432   11.339   70.597   5.7979   81.275   5.3728 -10.67776 7.904603 
1 1 1   16   -5    7 o   68.374   3.9592   62.005   7.0392   64.376   10.249   59.887   9.6851   69.098   5.7313   66.673   5.6146 2.425461 8.023194 
1 1 1   16   -5    8 o   67.856   4.0340   61.193   7.1163   58.353   9.8474   64.298   10.296   65.646   5.8039   68.944   5.7712 -3.298569 8.184879 
1 1 1   16   -5    9 o   49.892   4.6573   33.474   5.9980   37.213   8.4743   29.720   8.4906   52.003   6.3734   46.024   7.3085 5.979263 9.697096 
1 1 1   16   -5   12 o   61.178   4.0800   50.152   6.4812   46.992   9.0857   53.427   9.2480   58.326   6.0530   62.392   5.7401 -4.065445 8.341933 
1 1 1   16   -5   13 o   75.044   3.8021   75.289   7.4271   81.613   10.959   69.916   10.100   77.198   5.4714   71.437   5.4552 5.761620 7.726306 
1 1 1   16   -5   14 o   20.239   6.9103   5.5100   4.3844   2.4115   5.8628   9.4413   6.6040   18.429   7.5778   25.530   8.4802 -7.101149 11.37258 
1 1 1   16   -5   15 o   71.342   3.9708   68.648   7.3688   78.749   10.905   60.161   9.9963   75.280   5.5867   65.521   5.9056 9.759575 8.129406 
1 1 1   16   -5   16 o   15.173   6.3225   1.2659   4.1571  -0.4140   5.7661   3.0844   5.9991   16.038   7.0684   18.864   7.7002 -2.825312 10.45257 
1 1 1   16   -5   17 o   56.805   4.4035   44.303   6.4814   51.387   9.2929   37.592   9.0442   59.981   6.0135   50.435   7.0602 9.546452 9.274081 
1 1 1   16   -5   18 o   39.240   6.4251   22.691   6.3563   25.373   7.7238   17.063   11.188   40.708   7.5431   30.958   11.008 9.749857 13.34406 
1 1 1   16   -5   19 o   51.161   4.4468   36.447   5.8822   32.974   8.1681   40.190   8.4778   46.700   6.9057   52.129   6.3592 -5.428860 9.387659 
1 1 1   16   -5   20 o   25.665   6.4820   10.136   4.3457   4.9752   6.1142   15.405   6.1777   19.843   7.8873   30.922   7.6839 -11.07918 11.01140 
1 1 1   16   -4    0 o   78.510   3.7114   81.107   7.6096   73.399   10.598   89.310   10.933   74.150   5.5123   81.944   5.1348 -7.793953 7.533373 
1 1 1   16   -4    1 o   48.259   4.7784   31.091   5.9431   29.140   8.3611   33.083   8.4491   46.076   7.1827   49.287   6.7409 -3.211052 9.850401 
1 1 1   16   -4    2 o   44.613   5.0248   26.683   5.7525   28.970   7.9821   24.212   8.2975   46.027   6.8495   41.694   7.9099 4.333038 10.46334 
1 1 1   16   -4    3 o   32.503   5.9290   14.495   4.8473   14.861   7.0698   14.170   6.6588   32.470   8.3044   31.742   8.0277 0.7288303 11.55014 
1 1 1   16   -4    4 o   57.827   4.1152   44.333   6.1741   56.165   9.6203   36.047   8.0509   64.691   5.7546   51.626   6.0886 13.06485 8.377735 
1 1 1   16   -4    5 o   98.184   3.6859  126.968   9.4509  119.153   13.400  134.702   13.331   94.484   5.4539  100.617   5.0900 -6.131981 7.460133 
1 1 1   16   -4    6 o   94.620   3.6764  117.975   9.0844  112.931   12.585  123.463   13.127   91.998   5.2600   96.211   5.2442 -4.212830 7.427639 
1 1 1   16   -4    7 o   73.853   3.9520   72.235   7.5946   69.517   10.772   74.921   10.710   71.871   5.7880   74.723   5.5273 -2.852463 8.003271 
1 1 1   16   -4    8 o   48.155   4.7939   31.133   5.9486   25.202   8.2327   37.613   8.6048   42.338   7.7307   52.447   6.4162 -10.10892 10.04649 
1 1 1   16   -4    9 o   30.782   6.4890   13.295   5.0519   18.100   7.4020   9.1042   6.9121   35.512   8.1536   25.965   8.6775 9.546474 11.90720 
1 1 1   16   -4   12 f   56.116   4.1725   42.242   6.0711   47.662   8.7430   37.195   8.4369   58.947   5.7527   51.725   6.3811 7.222565 8.591393 
1 1 1   16   -4   13 o   61.951   5.8513   52.926   9.3545   0.0000   0.0000   52.926   9.3545  ?   ?    61.951   5.8513 0.000000 5.851318 
1 1 1   16   -4   14 o   45.879   4.6336   28.685   5.4756   25.995   7.2666   32.218   8.3290   42.685   6.7425   47.508   6.9163 -4.822357 9.659061 
1 1 1   16   -4   15 o   56.425   4.3845   43.270   6.4101   50.796   8.9643   35.395   9.1697   60.336   5.7591   49.301   7.3464 11.03513 9.334742 
1 1 1   16   -4   16 o   27.080   6.6628   10.826   4.6797   13.414   6.7285   8.4013   6.5130   29.468   8.3579   24.116   8.4134 5.351887 11.85913 
1 1 1   16   -4   17 o   28.600   6.2937   12.029   4.5732   13.099   6.2977   10.835   6.6519   29.042   8.0330   26.446   8.4934 2.596451 11.69049 
1 1 1   16   -4   18 o   38.162   5.3588   20.721   5.1934   17.924   6.7863   24.674   8.0680   33.944   7.8169   39.826   8.0343 -5.882294 11.20952 
1 1 1   16   -4   19 o   52.698   4.4962   38.650   6.1286   38.869   8.7412   38.437   8.5950   50.999   6.7275   50.793   6.6384 0.2052345 9.451308 
1 1 1   16   -4   20 f   42.175   5.0365   25.399   5.4375   26.096   7.7482   24.724   7.6326   40.725   7.5638   39.518   7.6725 1.206654 10.77392 
1 1 1   16   -4   21 o   30.632   6.2719   14.238   4.8484   19.128   7.3520   10.475   6.4496   33.894   8.3584   25.138   8.3819 8.756189 11.83723 
1 1 1   16   -3    0 o   32.427   6.0951   14.435   4.9722   11.345   6.9493   17.676   7.1171   28.704   8.5964   35.554   7.8729 -6.849972 11.65682 
1 1 1   16   -3    1 o   81.555   3.6478   87.466   7.7691   89.593   11.065   85.397   10.911   82.089   5.1880   80.121   5.2437 1.968307 7.376422 
1 1 1   16   -3    2 o   93.102   3.6339  113.991   8.8354  116.741   12.940  111.590   12.093   93.699   5.3101   91.675   5.0709 2.024223 7.342374 
1 1 1   16   -3    3 f   30.316   6.4697   12.724   4.9661   7.5148   6.7756   18.772   7.3001   24.632   8.5820   36.638   7.8647 -12.00537 11.64066 
1 1 1   16   -3    4 o   44.250   4.8619   26.216   5.5258   23.927   8.0055   28.300   7.6369   41.506   7.6680   45.543   6.6144 -4.037109 10.12661 
1 1 1   16   -3    5 o   63.310   4.0228   53.057   6.6165   49.246   9.0383   57.458   9.7125   60.540   5.7872   65.448   5.7405 -4.907368 8.151394 
1 1 1   16   -3    6 o   84.964   3.7620   95.117   8.3472   95.932   11.749   94.286   11.861   84.785   5.3336   84.017   5.4350 0.7678680 7.614844 
1 1 1   16   -3    7 o   24.375   6.9169   8.2319   4.6072   23.292   7.3194  -1.6510   5.9293   40.997   7.0932   16.081   7.1233 24.91604 10.05256 
1 1 1   16   -3    8 o  127.499   3.6217  214.416   12.059  210.605   16.885  218.383   17.228  125.722   5.1429  128.017   5.1532 -2.295258 7.280403 
1 1 1   16   -3    9 o   64.473   4.0037   55.242   6.7078   54.166   9.2357   56.443   9.7584   63.299   5.6463   64.545   5.8529 -1.245995 8.132447 
1 1 1   16   -3   12 o   77.004   3.7405   78.756   7.5221   85.599   11.002   72.750   10.308   79.431   5.3347   73.149   5.4347 6.282028 7.615450 
1 1 1   16   -3   13 o   40.869   5.0713   22.881   5.2964   29.887   7.5631   16.138   7.4194   46.181   6.4469   32.940   8.5501 13.24109 10.70827 
1 1 1   16   -3   14 o   55.639   4.1847   41.732   6.0359   41.816   8.4229   41.644   8.6537   54.821   5.9803   54.597   6.1781 0.2242050 8.598443 
1 1 1   16   -3   15 o   17.879   6.5744   3.8350   4.0331   5.8050   5.4817   1.5102   5.9550   21.178   7.6833   17.778   7.4976 3.400253 10.73532 
1 1 1   16   -3   16 o   19.720   6.6354   5.3592   4.0419   7.7346   5.5639   2.7048   5.8815   23.170   7.7852   18.506   7.5974 4.664278 10.87791 
1 1 1   16   -3   17 o   52.097   4.4001   37.222   5.9304   34.388   7.9290   40.820   8.9345   48.822   6.3706   53.074   6.5877 -4.251427 9.164216 
1 1 1   16   -3   18 o   44.582   4.8232   27.736   5.5260   26.189   7.6232   29.449   8.0220   41.707   7.2628   44.344   7.1720 -2.636551 10.20717 
1 1 1   16   -3   19 o   56.732   6.4442   47.456   9.3782   0.0000   0.0000   47.456   9.3782  ?   ?    56.732   6.4442 0.000000 6.444175 
1 1 1   16   -3   20 o   31.004   6.3479   14.529   4.9668   18.977   7.4276   10.931   6.6800   33.888   8.4280   25.744   8.5277 8.143414 11.98971 
1 1 1   16   -3   21 o   55.428   6.4475   46.062   9.1585   0.0000   0.0000   46.062   9.1585  ?   ?    55.428   6.4475 0.000000 6.447456 
1 1 1   16   -2    0 o  139.268   3.5264  254.876   12.826  257.833   18.470  252.123   17.823  139.604   5.0662  138.092   4.9422 1.511078 7.077559 
1 1 1   16   -2    1 o  106.555   3.5256  149.206   9.8107  138.786   13.573  160.605   14.196  102.419   5.0747  110.216   4.9322 -7.796921 7.076694 
1 1 1   16   -2    2 o  106.483   5.0031  149.981   13.913  149.981   13.913   0.0000   0.0000  106.483   5.0031  ?   ?  0.000000 5.003143 
1 1 1   16   -2    3 o   40.815   5.1598   22.395   5.3770   23.494   7.7243   21.361   7.4896   41.232   7.4475   39.235   7.5839 1.996780 10.62922 
1 1 1   16   -2    4 f   65.870   3.9467   57.346   6.7578   57.427   9.4929   57.262   9.6223   65.521   5.6018   65.401   5.6905 0.1196442 7.985086 
1 1 1   16   -2    5 o   24.047   6.7209   7.9766   4.3843   7.5835   5.9480   8.4442   6.4877   24.174   8.0489   25.388   8.4038 -1.214167 11.63653 
1 1 1   16   -2    6 o   37.984   5.5433   19.575   5.3367   22.524   7.7457   16.910   7.3633   40.202   7.6572   34.603   8.2622 5.599113 11.26485 
1 1 1   16   -2    7 o   77.772   3.7792   79.735   7.6756   82.231   11.032   77.394   10.686   78.412   5.4208   76.062   5.4149 2.349930 7.662011 
1 1 1   16   -2    8 o  121.948   3.6181  196.081   11.523  174.690   15.550  222.131   17.160  114.516   5.1996  129.188   5.0862 -14.67194 7.273565 
1 1 1   16   -2    9 o   68.474   3.9684   62.241   7.0661   61.167   9.9396   63.339   10.047   67.296   5.7096   68.504   5.6669 -1.208122 8.044401 
1 1 1   16   -2   12 o   63.598   3.9823   54.019   6.5807   58.493   9.3805   49.683   9.2343   65.526   5.5335   60.158   5.9561 5.368435 8.129832 
1 1 1   16   -2   13 o   16.990   6.4095   3.0868   3.8806   3.7263   5.7030   2.5353   5.2957   19.580   7.6690   18.070   7.2862 1.509539 10.57840 
1 1 1   16   -2   14 o   18.870   6.6114   4.5586   4.0239   1.8746   5.4351   7.8142   5.9860   17.580   7.2693   23.747   8.0746 -6.166866 10.86473 
1 1 1   16   -2   15 o   28.491   6.3917   11.750   4.6387   12.762   6.1423   10.407   7.0765   29.176   7.8773   26.532   8.7766 2.643333 11.79326 
1 1 1   16   -2   16 o   49.228   4.4511   33.130   5.6604   29.917   7.6435   37.033   8.4233   45.565   6.6168   50.851   6.4909 -5.285641 9.269016 
1 1 1   16   -2   17 o   45.097   4.7229   28.138   5.4798   26.174   7.5005   30.387   8.0253   42.078   7.0767   45.463   6.9827 -3.384872 9.941767 
1 1 1   16   -2   18 o   49.676   4.5229   34.109   5.8033   32.206   7.8967   36.342   8.5572   46.830   6.6431   49.678   6.7724 -2.847950 9.486658 
1 1 1   16   -2   19 o   26.179   8.4486   11.052   6.5757   11.052   6.5757   0.0000   0.0000   26.179   8.4486  ?   ?  0.000000 8.448556 
1 1 1   16   -2   20 o   20.501   6.8771   6.2725   4.3416   5.7798   6.2343   6.7363   6.0497   20.700   8.0430   21.504   8.0245 -0.8041553 11.36142 
1 1 1   16   -1    0 o   86.715   3.5830   98.814   8.1139   97.885   11.532   99.725   11.419   85.863   5.1669   86.697   5.0654 -0.8338242 7.235645 
1 1 1   16   -1    1 o  104.509   3.4783  143.482   9.4933  144.970   13.659  142.092   13.204  104.715   4.9946  103.700   4.8757 1.014473 6.979878 
1 1 1   16   -1    2 o   32.036   8.1548   14.372   6.8401   14.372   6.8401   0.0000   0.0000   32.036   8.1548  ?   ?  0.000000 8.154802 
1 1 1   16   -1    3 o   80.574   3.6727   85.365   7.7282   93.910   11.263   77.763   10.624   84.077   5.1545   76.426   5.3567 7.650879 7.433877 
1 1 1   16   -1    4 o   69.612   3.7699   63.945   6.8279   61.208   9.7113   66.621   9.6017   67.689   5.5423   70.719   5.2362 -3.030243 7.624657 
1 1 1   16   -1    5 o   28.265   6.4765   11.092   4.6781   10.444   6.5524   11.767   6.6812   27.584   8.3668   29.073   8.3558 -1.489006 11.82465 
1 1 1   16   -1    6 o   91.426   3.6370  110.023   8.6837  101.255   11.794  120.402   12.832   87.197   5.2031   95.116   5.1856 -7.918991 7.345956 
1 1 1   16   -1    7 o  151.793   3.6150  303.456   14.330  291.434   19.958  316.251   20.590  148.100   5.1601  154.303   5.1095 -6.202835 7.261834 
1 1 1   16   -1    8 o   27.789   6.5097   10.796   4.6414   11.443   6.3819   10.068   6.7625   28.525   8.1568   27.089   8.5495 1.436897 11.81642 
1 1 1   16   -1    9 o   31.134   5.8268   13.407   4.5635   14.984   6.2255   11.575   6.7091   32.513   7.4866   28.612   8.4168 3.901033 11.26466 
1 1 1   16   -1   12 o   55.302   4.1127   40.952   5.8972   49.368   8.6370   33.602   8.0714   60.157   5.5606   49.168   6.4408 10.98842 8.509074 
1 1 1   16   -1   13 o   18.029   6.5076   3.9020   3.9252   2.3651   5.2336   5.8780   5.9343   17.847   7.2268   21.840   7.9834 -3.992643 10.76851 
1 1 1   16   -1   14 o   80.628   3.7070   86.674   7.8055   87.196   10.987   86.141   11.091   79.866   5.2979   79.320   5.3861 0.5461502 7.554961 
1 1 1   16   -1   15 o   65.239   3.9400   57.288   6.6812   52.029   9.0426   63.611   9.9148   61.154   5.7288   67.711   5.6589 -6.557278 8.052474 
1 1 1   16   -1   16 o   61.054   4.0821   50.497   6.4712   58.661   9.3477   42.984   8.9674   64.845   5.5742   54.910   6.3719 9.934700 8.465985 
1 1 1   16   -1   17 o   51.202   4.2201   35.808   5.5926   29.227   7.4590   44.259   8.4522   44.863   6.5603   55.857   5.8827 -10.99417 8.811565 
1 1 1   16   -1   18 o   40.674   4.9845   23.223   5.1838   15.754   7.0114   32.229   7.6987   31.468   8.3816   46.987   6.4438 -15.51841 10.57231 
1 1 1   16   -1   19 o   33.917   6.0317   16.942   5.1467   14.509   7.2041   19.478   7.3555   29.629   8.7234   34.827   8.2195 -5.198359 11.98575 
1 1 1   16   -1   20 o   19.275   6.8771   5.2712   4.3708   6.6474   6.6670   4.2339   5.7881   21.664   8.3453   19.081   7.6443 2.582975 11.31722 
1 1 1   16    0    0 o   54.226   4.0462   38.913   5.6887   36.494   8.2572   41.099   7.8484   52.032   6.1987   55.435   5.4936 -3.402721 8.282702 
1 1 1   16    0    1 f  114.369   4.8116  172.750   14.371   0.0000   0.0000  172.750   14.371  ?   ?   114.369   4.8116 0.000000 4.811615 
1 1 1   16    0    2 o   73.995   3.6972   71.983   7.1446   78.377   10.631   66.716   9.6481   76.754   5.3371   70.807   5.2551 5.947098 7.490028 
1 1 1   16    0    3 o   35.736   5.2497   17.255   4.7534   21.582   6.8303   13.191   6.6192   39.657   6.8425   30.719   8.1258 8.938084 10.62299 
1 1 1   16    0    4 f   61.070   4.0077   49.327   6.3563   43.184   8.8261   55.947   9.1615   56.646   6.0604   64.716   5.4721 -8.070034 8.165274 
1 1 1   16    0    5 o  122.270   3.5238  196.595   11.252  205.927   16.345  188.189   15.513  124.688   5.0196  119.209   4.9830 5.478973 7.072933 
1 1 1   16    0    6 o   67.615   3.8389   60.420   6.7507   60.681   9.5263   60.157   9.5677   67.353   5.4630   67.045   5.5133 0.3078461 7.761457 
1 1 1   16    0    7 o   74.953   3.8166   74.251   7.4460   83.907   10.793   65.479   10.286   79.279   5.2424   69.853   5.6881 9.426613 7.735434 
1 1 1   16    0    8 o   67.204   3.7958   59.788   6.6346   52.474   8.9647   68.646   9.8654   62.451   5.5547   71.573   5.3160 -9.122154 7.688554 
1 1 1   16    0    9 o   53.807   4.0601   38.543   5.6632   41.475   8.0930   35.729   7.9274   55.337   5.6807   51.197   6.0458 4.140152 8.295929 
1 1 1   16    0   12 o  104.391   3.5650  144.476   9.7191  145.733   13.639  143.178   13.853  104.077   5.0181  103.083   5.1459 0.9947357 7.187603 
1 1 1   16    0   13 o   20.752   6.5168   5.9492   3.9340   6.3693   5.3772   5.4653   5.7705   21.990   7.6462   21.295   7.8587 0.6943130 10.96465 
1 1 1   16    0   14 o   58.291   3.9365   45.633   5.9573   39.997   7.8866   53.122   9.0909   53.738   5.7071   62.019   5.6758 -8.281116 8.048944 
1 1 1   16    0   15 o   57.648   4.0457   44.863   6.0522   38.538   8.1938   52.456   8.9781   52.324   6.1115   61.430   5.6600 -9.106083 8.329871 
1 1 1   16    0   16 o   77.172   3.7848   80.025   7.6277   83.884   11.032   76.489   10.558   77.666   5.4740   74.134   5.4927 3.531967 7.754618 
1 1 1   16    0   17 o   47.935   4.5804   31.664   5.6641   29.301   7.8328   34.255   8.2004   44.647   6.9434   48.546   6.6425 -3.898785 9.608991 
1 1 1   16    0   18 o   22.377   6.9049   7.4775   4.4384   8.0730   5.9317   6.7200   6.6904   23.254   8.0338   22.193   8.4053 1.060722 11.62721 
1 1 1   16    0   19 o   27.437   6.6320   11.462   4.6994   9.5917   6.7701   13.202   6.5286   24.628   8.5786   28.513   8.2787 -3.884682 11.92178 
1 1 1   16    0   20 o   16.659   7.3228   0.5434   6.1514   0.0000   0.0000   0.5434   6.1514  ?   ?    16.659   7.3228 0.000000 7.322760 
1 1 1   16    1    0 o  126.606   3.4576  210.518   11.432  217.566   16.610  204.176   15.758  128.316   4.9569  124.335   4.8531 3.980835 6.937059 
1 1 1   16    1    1 o  178.488   3.6665  418.734   17.090  441.647   25.160  399.105   23.287  182.667   5.2742  173.708   5.1334 8.958771 7.359949 
1 1 1   16    1    2 o   21.402   6.6406   6.0988   4.0988   6.2392   5.6557   5.9434   5.9484   22.579   7.8422   22.493   8.0231 0.8590126E-01 11.21921 
1 1 1   16    1    3 o   11.591   5.3360  -2.7887   3.7253  -0.4711   5.0357  -5.5902   5.5366   15.590   6.7417   13.346   6.2641 2.244302 9.202693 
1 1 1   16    1    4 o   35.416   5.2997   16.977   4.7511   23.930   6.7154   10.009   6.7227   41.916   6.3321   27.191   8.5158 14.72538 10.61196 
1 1 1   16    1    5 o  122.947   3.4961  198.767   11.225  202.301   15.960  195.307   15.792  123.605   4.9442  121.437   4.9794 2.167404 7.017069 
1 1 1   16    1    6 o   49.001   4.3816   31.967   5.5479   32.265   7.7687   31.657   7.9254   48.759   6.2445   48.229   6.4543 0.5295410 8.980613 
1 1 1   16    1    7 o   67.019   3.7805   59.400   6.5897   69.871   9.7654   50.645   8.9292   72.312   5.2060   61.380   5.6333 10.93233 7.670518 
1 1 1   16    1    8 o   39.976   4.9426   21.560   5.0501   19.201   7.1245   23.943   7.1596   36.914   7.6420   41.600   6.8272 -4.685345 10.24750 
1 1 1   16    1    9 o   55.346   4.1693   40.830   5.9820   33.450   8.2285   49.103   8.7120   49.307   6.5525   60.257   5.6003 -10.94984 8.619654 
1 1 1   16    1   11 o   82.542   3.6520   90.281   7.8723  101.447   11.457   80.295   10.835   86.774   5.0780   76.999   5.4230 9.775452 7.429336 
1 1 1   16    1   12 o   59.370   4.0046   47.131   6.1726   49.203   8.7732   45.100   8.6863   59.978   5.6683   57.299   5.8886 2.678410 8.173449 
1 1 1   16    1   13 o   41.109   4.8800   23.082   5.1367   25.634   7.1173   20.308   7.4208   42.622   6.6082   37.280   7.8693 5.341347 10.27587 
1 1 1   16    1   14 o   14.016   5.8766   0.7429   3.6237   0.6684   4.5803   0.8675   5.9249   15.411   6.5416   17.351   7.4044 -1.939714 9.880154 
1 1 1   16    1   15 o   69.099   3.8829   64.259   6.9784   53.528   9.3082   78.033   10.545   61.898   5.8269   75.143   5.4097 -13.24500 7.950956 
1 1 1   16    1   16 o   42.119   4.8766   24.583   5.2648   31.942   7.7387   18.243   7.1834   47.131   6.4571   34.511   8.1080 12.62036 10.36504 
1 1 1   16    1   17 f   30.665   5.7289   13.542   4.4192   10.063   5.8255   18.257   6.7826   25.659   7.9094   34.571   7.7091 -8.911421 11.04486 
1 1 1   16    1   18 o   41.569   5.2062   24.477   5.5279   28.953   7.9931   20.374   7.6531   43.778   7.2448   35.772   8.3450 8.005486 11.05109 
1 1 1   16    1   19 o   24.167   7.1465   9.0691   4.8256   8.1292   6.7971   10.024   6.8521   23.160   8.5321   24.984   8.6345 -1.823563 12.13885 
1 1 1   16    1   20 o   25.809   8.5794   10.990   6.7591   10.990   6.7591   0.0000   0.0000   25.809   8.5794  ?   ?  0.000000 8.579427 
1 1 1   16    2    0 o   19.558   6.5384   4.8278   3.9243   4.8233   5.2571   4.8334   5.8975   20.725   7.5234   21.341   7.9309 -0.6159592 10.93167 
1 1 1   16    2    1 o  120.066   3.4062  189.315   10.680  198.874   15.610  180.901   14.645  122.695   4.8718  117.042   4.7912 5.653305 6.833009 
1 1 1   16    2    2 o  117.861   3.4517  182.480   10.624  180.492   15.112  184.423   14.939  116.847   4.9525  118.144   4.8418 -1.297569 6.926044 
1 1 1   16    2    3 o   78.139   3.5789   80.268   7.3032   82.179   10.410   78.415   10.249   78.633   5.0966   76.792   5.1402 1.841583 7.238564 
1 1 1   16    2    4 o   59.697   3.9195   47.130   6.0765   48.295   8.6234   45.980   8.5639   60.056   5.5614   58.558   5.6711 1.498592 7.942957 
1 1 1   16    2    5 o   82.495   3.5813   89.536   7.7154   76.843   10.443  104.792   11.449   75.909   5.3012   88.810   4.9560 -12.90015 7.257071 
1 1 1   16    2    6 o   65.426   3.8689   56.621   6.5810   54.185   9.2005   59.173   9.4172   63.551   5.6009   66.471   5.4736 -2.919586 7.831361 
1 1 1   16    2    7 o   45.306   4.4540   27.431   5.2017   22.686   6.8903   33.719   7.9319   40.541   6.7451   49.776   6.2389 -9.235569 9.188053 
1 1 1   16    2    8 o   22.457   6.5345   6.9616   4.0635   10.917   5.8712   3.3249   5.6298   27.815   7.7787   19.436   7.6177 8.378819 10.88752 
1 1 1   16    2   11 o   84.366   3.6604   94.372   8.0648   94.651   11.198   94.071   11.625   83.730   5.1461   83.352   5.3688 0.3779068 7.436862 
1 1 1   16    2   12 o   91.197   3.5712  110.378   8.5052  105.896   11.684  115.429   12.404   88.469   5.0785   92.322   5.1656 -3.852638 7.243963 
1 1 1   16    2   13 o   64.532   3.8600   55.743   6.4753   47.527   8.6479   66.228   9.7691   58.713   5.7124   69.560   5.4206 -10.84720 7.874923 
1 1 1   16    2   14 o   33.687   5.2375   15.815   4.4580   10.785   5.4614   25.857   7.7172   27.025   7.4827   42.209   7.2629 -15.18418 10.42790 
1 1 1   16    2   15 o   57.312   4.0563   44.441   6.0319   49.974   8.5108   38.856   8.5502   59.943   5.4980   52.241   6.4011 7.701977 8.438106 
1 1 1   16    2   16 o   47.715   4.4731   31.247   5.5088   31.029   7.6579   31.480   7.9304   46.349   6.5059   46.546   6.7186 -0.1970863 9.352364 
1 1 1   16    2   17 o   17.422   6.6951   3.4395   4.2836   7.2843   5.9649  -0.6549   6.1554   22.547   8.0351   16.259   7.2273 6.288534 10.80719 
1 1 1   16    2   18 o   42.507   4.8440   25.381   5.2812   25.677   7.4772   25.086   7.4602   41.097   7.2307   40.547   7.3145 0.5506897 10.28519 
1 1 1   16    2   19 o   63.655   4.2123   55.998   6.9629   47.004   9.4156   66.854   10.344   56.185   6.5393   67.839   5.8972 -11.65379 8.805636 
1 1 1   16    2   20 f   31.747   6.4978   15.324   5.2057   17.552   7.5626   13.318   7.1765   32.234   8.7565   28.037   8.8014 4.197655 12.41534 
1 1 1   16    3    0 o   50.266   4.1084   33.485   5.3460   40.544   7.9916   27.767   7.1922   55.015   5.6422   45.276   6.2494 9.739460 8.419613 
1 1 1   16    3    1 o  118.935   3.4208  185.805   10.625  190.989   15.227  180.886   14.833  120.224   4.8500  117.000   4.8544 3.224228 6.862080 
1 1 1   16    3    2 o   64.993   3.7711   55.754   6.3732   56.012   9.0705   55.502   8.9567   64.780   5.4111   64.494   5.3665 0.2857590 7.621032 
1 1 1   16    3    3 o   36.141   5.2004   17.647   4.7669   19.699   6.8399   15.709   6.6472   37.721   7.2063   33.496   7.7523 4.224598 10.58435 
1 1 1   16    3    4 o   63.902   3.8203   53.958   6.3462   52.883   9.0243   55.009   8.9264   62.848   5.5555   64.157   5.3772 -1.308918 7.731635 
1 1 1   16    3    5 o   80.812   3.6171   85.967   7.6336   75.378   10.267   99.057   11.415   75.160   5.2639   86.265   5.0896 -11.10455 7.322063 
1 1 1   16    3    6 o  107.953   3.5076  153.445   9.8887  149.340   13.865  157.696   14.108  106.043   5.0066  108.987   4.9566 -2.944435 7.045121 
1 1 1   16    3    7 o   46.914   4.2721   29.369   5.1767   29.621   7.2396   29.106   7.4052   46.612   6.0932   46.129   6.3127 0.4827309 8.773689 
1 1 1   16    3    8 o   38.240   5.3173   19.910   5.1664   25.863   7.2844   13.884   7.3286   43.229   6.6669   31.103   8.6880 12.12537 10.95119 
1 1 1   16    3   10 o   16.673   6.2937   2.8842   3.7432   1.4340   5.0289   4.6857   5.6052   16.886   6.9882   20.551   7.7132 -3.664688 10.40808 
1 1 1   16    3   11 o   60.052   4.0147   48.200   6.2598   53.627   8.8973   42.881   8.8089   62.749   5.4845   55.763   6.1514 6.986694 8.241315 
1 1 1   16    3   12 o   23.973   6.8625   8.2038   4.5147   13.961   6.3559   2.3412   6.4139   30.857   7.8642   19.157   7.9071 11.69969 11.15209 
1 1 1   16    3   13 o   54.300   4.0445   39.688   5.6943   39.903   8.1233   39.480   7.9844   53.566   5.9051   53.320   5.8290 0.2462692 8.297456 
1 1 1   16    3   14 o   36.632   5.1599   18.653   4.7995   17.426   6.5724   20.054   7.0251   34.286   7.5450   36.837   7.5559 -2.551395 10.67796 
1 1 1   16    3   15 o   48.169   4.4293   31.723   5.5093   37.158   7.9712   26.751   7.6231   51.198   6.0807   42.761   7.0737 8.436756 9.328033 
1 1 1   16    3   16 o   27.834   6.4106   11.413   4.5637   4.4116   5.8531   22.271   7.2887   19.821   7.7677   38.476   7.5234 -18.65470 10.81384 
1 1 1   16    3   17 o   54.569   4.3503   40.967   6.1480   38.700   8.3889   43.597   9.0364   51.590   6.3612   54.713   6.4482 -3.122234 9.057802 
1 1 1   16    3   18 o   60.828   4.2120   50.990   6.6497   45.811   8.9457   57.386   9.9412   55.953   6.2277   62.759   6.1444 -6.805809 8.748553 
1 1 1   16    3   19 f   22.558   7.1919   7.8558   4.7761   10.628   6.9838   5.4200   6.5464   25.465   8.7214   20.592   8.1687 4.872978 11.94951 
1 1 1   16    4    0 o   26.736   6.2656   9.8966   4.2984   6.5627   6.0755   13.238   6.0823   23.213   8.1244   30.785   7.6089 -7.572067 11.13107 
1 1 1   16    4    1 o  128.040   3.4399  215.432   11.502  220.079   16.609  211.148   15.945  128.985   4.9307  126.373   4.8315 2.611786 6.903273 
1 1 1   16    4    2 o  179.035   3.6615  421.665   17.119  416.966   24.221  426.357   24.200  177.353   5.2295  179.372   5.1662 -2.018585 7.350998 
1 1 1   16    4    3 o   81.617   3.5566   87.620   7.5807   83.900   10.660   91.426   10.783   79.384   5.1701   82.932   5.0020 -3.547432 7.193732 
1 1 1   16    4    4 o   79.787   3.5700   83.777   7.4387   75.077   10.193   93.690   10.880   75.021   5.2355   83.924   4.9868 -8.902191 7.230379 
1 1 1   16    4    5 o  165.525   3.6655  360.978   15.845  360.829   22.620  361.121   22.202  164.715   5.2587  164.839   5.1574 -0.1239166 7.365611 
1 1 1   16    4    6 o   99.593   3.5562  130.735   9.2494  128.503   13.166  132.910   12.997   98.109   5.1567   99.972   4.9782 -1.862923 7.167562 
1 1 1   16    4    7 o   57.692   5.6160   44.999   8.3540   0.0000   0.0000   44.999   8.3540  ?   ?    57.692   5.6160 0.000000 5.615999 
1 1 1   16    4    9 o   85.523   5.7265   99.167   12.716   92.339   19.913  103.868   16.523   79.808   9.7575   86.499   7.3855 -6.690475 12.23741 
1 1 1   16    4   10 o   53.930   4.1274   38.939   5.7689   38.022   8.1413   39.865   8.1758   52.562   6.0409   53.893   5.9057 -1.331924 8.448012 
1 1 1   16    4   11 o  108.542   3.5337  156.315   10.017  156.915   14.098  155.703   14.234  107.895   5.0034  107.429   5.0736 0.4651337 7.125729 
1 1 1   16    4   12 o   25.315   6.4364   9.2002   4.2646   6.0987   5.6887   13.180   6.4438   21.821   7.8394   29.849   8.0722 -8.027740 11.25237 
1 1 1   16    4   13 o   37.312   4.9495   19.212   4.7038   20.007   6.4162   18.287   6.9162   37.234   6.8508   35.123   7.7480 2.110924 10.34243 
1 1 1   16    4   14 f   76.365   3.7455   78.180   7.4697   69.119   10.194   88.688   10.977   70.515   5.5812   80.175   5.2721 -9.660477 7.677522 
1 1 1   16    4   15 o   18.577   6.4883   4.5947   3.8740   9.2603   5.2674  -0.9028   5.7177   24.865   7.4926   15.664   6.9641 9.201215 10.22927 
1 1 1   16    4   16 o   52.721   4.5186   38.286   6.1611   33.336   8.3128   44.318   9.1775   47.595   6.8883   55.308   6.4766 -7.712566 9.454867 
1 1 1   16    4   17 o   14.295   6.1258   0.5832   4.0859  -3.0734   5.3985   5.4864   6.2514   13.764   6.3670   20.748   8.0562 -6.984221 10.26844 
1 1 1   16    4   18 o   56.016   6.6093   46.788   9.4823   0.0000   0.0000   46.788   9.4823  ?   ?    56.016   6.6093 0.000000 6.609284 
1 1 1   16    4   19 o   51.307   4.7228   37.067   6.2570   33.163   8.5837   41.494   9.1400   46.264   7.3505   52.328   6.8531 -6.064133 10.04956 
1 1 1   16    5    0 o   19.213   6.3846   4.6975   3.7433   1.1743   5.1715   8.5750   5.4253   17.088   7.0803   25.105   7.6129 -8.017765 10.39648 
1 1 1   16    5    1 o   89.252   3.4503  104.724   8.0422  122.625   12.055   90.366   10.796   96.278   4.7944   82.447   5.0382 13.83076 6.954839 
1 1 1   16    5    2 f  126.508   3.5167  210.515   11.619  201.708   16.343  219.516   16.521  123.348   5.0734  128.738   4.9140 -5.389816 7.063058 
1 1 1   16    5    3 o  146.075   3.5320  280.809   13.474  266.591   18.561  296.648   19.590  141.770   5.0131  149.548   5.0162 -7.777145 7.091792 
1 1 1   16    5    4 o   14.710   6.0967   0.8444   3.8357   1.7399   5.2170  -0.2091   5.6588   17.582   7.1793   16.658   7.1752 0.9232082 10.15012 
1 1 1   16    5    5 o   25.119   6.1526   8.7981   4.0040   10.425   5.4544   6.8974   5.8966   27.247   7.4510   23.283   8.0120 3.964062 10.94115 
1 1 1   16    5    6 o   57.249   3.8396   43.510   5.7072   39.997   7.9689   47.209   8.1775   54.340   5.7004   59.202   5.3470 -4.861904 7.815642 
1 1 1   16    5    9 o   33.255   5.2902   15.226   4.4404   15.017   6.2289   15.443   6.3317   32.304   7.5237   32.756   7.5558 -0.4523201 10.66283 
1 1 1   16    5   10 o   72.179   3.6860   69.352   6.9249   67.691   9.6069   71.149   9.9911   70.622   5.2464   72.372   5.3236 -1.749718 7.474310 
1 1 1   16    5   11 f   49.105   4.4139   32.581   5.6000   25.913   7.6562   40.252   8.2120   42.601   7.1340   53.937   5.9278 -11.33607 9.275339 
1 1 1   16    5   12 o   66.613   3.8445   59.509   6.6596   63.067   9.3217   55.800   9.5175   67.789   5.3079   63.439   5.8092 4.350006 7.868983 
1 1 1   16    5   13 o   13.151   5.5733   0.4307   3.3162  -1.6706   4.2122   3.8567   5.3784   12.992   5.8606   19.134   7.4605 -6.141871 9.487197 
1 1 1   16    5   14 o   22.441   6.6545   7.3409   4.1795   2.2952   5.5514   13.943   6.3503   17.813   7.3546   30.229   7.9412 -12.41632 10.82370 
1 1 1   16    5   15 o   27.381   6.3170   11.026   4.4251   11.093   6.1909   10.957   6.3273   26.839   8.1310   26.666   8.2469 0.1721935 11.58123 
1 1 1   16    5   16 o   42.700   4.8451   25.498   5.3072   35.555   7.7777   16.736   7.2600   49.575   6.1388   32.332   8.4897 17.24263 10.47659 
1 1 1   16    5   17 o   21.146   6.9869   6.6567   4.4852   6.7241   6.0923   6.5769   6.6274   21.696   8.0612   21.783   8.3379 -0.8748817E-01 11.59761 
1 1 1   16    5   18 o   54.999   4.5455   42.274   6.4702   47.398   9.3716   37.607   8.9440   56.440   6.4754   49.630   7.1032 6.809471 9.611827 
1 1 1   16    6    0 o   65.164   3.6798   56.073   6.2366   61.246   8.9325   51.153   8.7114   67.780   5.0834   61.812   5.4525 5.968296 7.454554 
1 1 1   16    6    1 o   43.998   4.4542   25.842   5.0474   28.485   7.2525   23.360   7.0290   45.765   6.2300   41.218   6.7647 4.547070 9.196391 
1 1 1   16    6    2 o   12.329   5.4975  -1.3504   3.5903   1.3886   5.0005  -4.2647   5.1580   16.987   6.9931   13.339   6.1892 3.647892 9.338639 
1 1 1   16    6    3 o   13.911   5.7742   0.7119   3.4484  -1.8166   4.4448   4.5351   5.4656   13.571   6.0792   20.496   7.6315 -6.925228 9.756834 
1 1 1   16    6    4 o   13.320   5.8449  -0.8263   3.9040   2.0945   5.5102  -3.7703   5.5320   18.223   7.4025   14.193   6.5220 4.029742 9.865786 
1 1 1   16    6    5 o  117.946   3.4541  183.498   10.639  189.623   15.394  177.897   14.721  119.270   4.9422  115.554   4.8782 3.716240 6.944266 
1 1 1   16    6    6 o   55.800   4.1546   41.534   6.0108   45.271   8.4368   37.682   8.5657   57.763   5.6658   52.379   6.3948 5.384548 8.543705 
1 1 1   16    6    8 o   43.814   4.4527   25.869   5.0241   23.090   6.9293   28.949   7.2950   40.552   6.7826   45.717   6.2757 -5.165012 9.240526 
1 1 1   16    6    9 o   20.428   6.2486   5.7618   3.6439   10.063   5.1195   1.3457   5.1876   26.474   7.2100   16.964   7.0653 9.509903 10.09466 
1 1 1   16    6   10 o   33.113   5.3259   15.200   4.4494   15.888   6.0743   14.403   6.5358   33.159   7.2193   31.295   7.9742 1.864014 10.75662 
1 1 1   16    6   11 o   13.362   5.6930   0.2762   3.4927   7.8748   4.6063 -10.0013   5.3571   23.426   6.9950   11.062   5.4266 12.36335 8.853084 
1 1 1   16    6   12 o   90.634   5.3286  112.957   12.557   0.0000   0.0000  112.957   12.557  ?   ?    90.634   5.3286 0.000000 5.328557 
1 1 1   16    6   13 o   81.594   3.6971   89.285   7.8780   88.970   10.905   89.629   11.393   80.256   5.2318   80.358   5.4612 -0.1023788 7.562850 
1 1 1   16    6   14 o   30.951   5.7646   13.761   4.4881   11.208   6.0443   16.899   6.7005   27.039   7.9988   33.242   7.8448 -6.202433 11.20365 
1 1 1   16    6   15 o   15.996   6.2505   2.6337   3.7815   1.2707   5.0235   4.4161   5.7446   16.195   6.8613   19.610   7.6923 -3.414410 10.30772 
1 1 1   16    6   16 o   21.270   7.0209   6.7107   4.5293   6.5072   6.3548   6.9208   6.4571   21.669   8.1955   22.095   8.2814 -0.4253330 11.65103 
1 1 1   16    6   17 o   66.336   6.1113   64.411   10.468   0.0000   0.0000   64.411   10.468  ?   ?    66.336   6.1113 0.000000 6.111289 
1 1 1   16    6   18 o   38.697   5.8542   22.031   5.7313   23.408   8.4151   20.840   7.8273   37.417   8.7655   35.422   8.5573 1.994953 12.24995 
1 1 1   16    7    0 o   23.175   6.3294   7.4367   3.9389   6.1544   5.2625   9.0702   5.9395   22.089   7.5706   25.772   7.9935 -3.682837 11.00955 
1 1 1   16    7    1 o   74.741   3.5631   73.602   6.9548   70.446   9.7321   76.897   9.9424   72.591   5.1675   75.897   5.0449 -3.306183 7.221762 
1 1 1   16    7    2 o   48.504   4.0998   31.323   5.1446   35.875   7.5880   27.451   6.9987   51.484   5.7415   44.838   6.1382 6.646477 8.404840 
1 1 1   16    7    3 f   45.773   4.3167   28.009   5.0991   30.897   7.2515   25.185   7.1716   47.618   5.9619   42.702   6.6472 4.916084 8.929162 
1 1 1   16    7    4 o   37.419   5.0664   19.017   4.8236   19.136   6.6832   18.887   6.9690   36.874   7.1985   36.510   7.5580 0.3633614 10.43753 
1 1 1   16    7    5 o   49.683   4.1810   32.996   5.3744   41.425   7.8069   25.403   7.4097   55.278   5.4801   42.673   6.8831 12.60554 8.798226 
1 1 1   16    7    7 o   57.626   3.9321   44.317   5.8822   42.619   8.2394   46.083   8.4004   55.837   5.7317   58.139   5.6021 -2.301052 8.014680 
1 1 1   16    7    8 o   76.384   3.6554   77.447   7.2918   76.610   10.174   78.331   10.456   75.179   5.2145   75.975   5.3030 -0.7959976 7.437236 
1 1 1   16    7    9 o   29.491   5.7860   12.238   4.2971   10.225   5.7599   14.765   6.4529   26.558   7.7948   31.732   7.8339 -5.174433 11.05121 
1 1 1   16    7   10 o   19.641   6.4427   5.2457   3.8162   7.7304   5.2669   2.4992   5.5373   23.384   7.5626   18.209   7.4114 5.175802 10.58877 
1 1 1   16    7   11 o   61.197   3.9518   50.422   6.2818   50.140   8.6791   50.731   9.1038   60.135   5.5906   60.325   5.8523 -0.1905403 8.093459 
1 1 1   16    7   12 f   82.834   3.6506   91.922   7.8971   95.578   11.392   88.539   10.957   83.192   5.2709   80.061   5.2699 3.131401 7.453463 
1 1 1   16    7   13 o   14.956   6.2101   1.2895   3.9905   0.6131   5.7434   1.9207   5.5484   16.698   7.2104   17.449   7.2905 -0.7512264 10.25379 
1 1 1   16    7   14 o   43.581   4.8354   26.447   5.4105   32.686   7.8284   20.740   7.4863   47.394   6.4958   36.593   8.0524 10.80175 10.34587 
1 1 1   16    7   15 o   15.030   6.2598   1.4237   4.0722   1.3802   5.3764   1.4821   6.2368   16.587   7.0654   17.586   7.5531 -0.9987946 10.34257 
1 1 1   16    7   16 o   9.9225   4.8387  -6.5980   4.0759  -6.8837   6.1042  -6.3681   5.4754   12.949   6.2180   12.267   5.8899 0.6824808 8.564684 
1 1 1   16    7   17 o   35.658   6.0206   18.847   5.4068   25.176   8.0228   13.581   7.3184   39.621   8.0286   28.296   8.8889 11.32548 11.97791 
1 1 1   16    8    0 f   16.289   6.9187   0.3934   5.1289   0.0000   0.0000   0.3934   5.1289  ?   ?    16.289   6.9187 0.000000 6.918665 
1 1 1   16    8    1 f   39.054   4.6200   20.537   4.6206   18.528   6.2378   22.981   6.8781   36.439   6.8051   40.717   6.7016 -4.278099 9.550973 
1 1 1   16    8    2 o   75.850   3.6336   76.011   7.1975   80.589   10.372   71.759   9.9955   77.485   5.1553   73.052   5.2749 4.433670 7.375695 
1 1 1   16    8    3 o   49.259   4.2216   32.445   5.3783   26.301   7.1002   40.718   8.2381   43.620   6.4254   54.672   5.8613 -11.05197 8.697159 
1 1 1   16    8    4 o   24.707   6.3156   8.6005   4.0906   11.253   5.6947   5.7730   5.8796   28.065   7.5880   21.915   7.9563 6.149078 10.99455 
1 1 1   16    8    6 o  110.198   3.4798  160.816   10.014  154.342   14.011  167.576   14.318  107.158   5.0068  111.720   4.9075 -4.562454 7.010859 
1 1 1   16    8    7 o   47.788   4.2288   30.719   5.2230   30.780   7.4022   30.657   7.3707   47.084   6.1683   46.995   6.1535 0.8889008E-01 8.712825 
1 1 1   16    8    8 o   77.346   3.6359   79.557   7.3442   71.983   9.9399   88.663   10.899   72.682   5.2726   80.746   5.1960 -8.064377 7.402610 
1 1 1   16    8    9 o   42.842   4.4393   24.950   4.8948   27.835   6.9125   22.049   6.9322   44.539   6.1034   39.116   7.0453 5.423355 9.321361 
1 1 1   16    8   10 o   48.141   4.3959   31.516   5.4656   29.891   7.6317   33.227   7.8313   45.788   6.5706   48.445   6.3423 -2.656521 9.132214 
1 1 1   16    8   11 o   26.474   6.1901   10.182   4.2032   16.106   6.0537   4.6671   5.8405   32.954   7.2327   20.213   7.8041 12.74099 10.64029 
1 1 1   16    8   12 o   32.262   5.6035   14.842   4.5498   15.177   6.3379   14.486   6.5355   31.547   7.7491   30.657   8.0573 0.8892136 11.17899 
1 1 1   16    8   13 o   55.968   4.2500   42.859   6.1655   42.316   8.9004   43.360   8.5490   54.081   6.4278   55.052   6.0459 -0.9713554 8.824350 
1 1 1   16    8   14 o   73.604   4.1024   74.133   7.8542   81.990   11.688   67.664   10.606   75.535   5.9741   68.581   5.9815 6.954277 8.453824 
1 1 1   16    8   15 o   10.367   4.9947  -5.3258   4.0164  -6.1219   5.7410  -4.5626   5.6211   12.758   6.1006   13.266   6.2530 -0.5080433 8.736010 
1 1 1   16    8   16 o   15.241   6.4043   1.4595   4.3193   3.4902   6.5489  -0.1040   5.7463   19.052   7.9370   15.796   7.0041 3.256311 10.58556 
1 1 1   16    9    0 o  103.137   4.8781  142.015   13.139  142.015   13.139   0.0000   0.0000  103.137   4.8781  ?   ?  0.000000 4.878064 
1 1 1   16    9    1 o   34.063   5.1694   15.869   4.4541   23.594   6.6524   9.5921   5.9965   41.268   6.3784   26.147   8.0189 15.12077 10.24629 
1 1 1   16    9    2 o   66.716   3.7152   59.114   6.4474   59.610   9.2088   58.638   9.0298   66.403   5.3559   65.882   5.2929 0.5207367 7.529964 
1 1 1   16    9    3 o   30.372   5.3527   12.751   4.0904   12.496   5.7276   13.016   5.8437   29.508   7.4355   30.109   7.4681 -0.6005898 10.53851 
1 1 1   16    9    5 o   60.561   3.8626   48.950   6.0770   44.481   8.3579   53.964   8.8518   56.997   5.6911   62.949   5.4380 -5.951534 7.871445 
1 1 1   16    9    6 o  112.846   3.4932  168.981   10.294  177.348   14.672  160.869   14.447  114.725   4.8972  109.144   5.0686 5.580193 7.047946 
1 1 1   16    9    7 o   37.035   4.9881   18.850   4.7017   15.930   6.1707   22.892   7.2595   33.096   7.3324   39.888   7.2354 -6.792244 10.30124 
1 1 1   16    9    8 o   56.881   3.9873   43.541   5.8856   46.587   8.4625   40.687   8.1911   57.998   5.6593   54.037   5.9002 3.960701 8.175553 
1 1 1   16    9    9 o   10.405   4.8519  -2.7587   3.2327  -4.9451   4.0813   0.9224   5.2958   10.844   5.1738   16.527   7.0252 -5.682873 8.724807 
1 1 1   16    9   10 o   11.793   5.3401  -1.5969   3.5366  -1.6694   4.6102  -1.4933   5.5130   13.612   6.1364   15.076   6.7608 -1.464761 9.130356 
1 1 1   16    9   11 o   45.449   4.6356   28.482   5.4251   27.460   7.3097   29.736   8.0948   43.455   6.6529   44.918   7.1396 -1.462482 9.758825 
1 1 1   16    9   12 o   15.563   6.3566   1.8432   4.0910   3.5480   5.8307   0.1901   5.7415   18.965   7.6459   16.311   7.1245 2.653038 10.45073 
1 1 1   16    9   13 o   24.380   6.9145   9.0449   4.6054   14.065   7.1929   5.5572   5.9953   29.383   8.7336   20.685   7.9274 8.697199 11.79487 
1 1 1   16    9   14 o   33.557   6.1497   16.706   5.1907   20.380   7.9425   13.967   6.8579   35.157   8.6984   29.139   8.4919 6.017450 12.15624 
1 1 1   16    9   15 o   16.808   6.7327   2.9383   4.4892   7.6592   6.7403  -0.8253   6.0182   22.582   8.4616   15.669   7.0424 6.913263 11.00881 
1 1 1   16   10    0 o  106.117   3.4387  148.922   9.5296  146.214   13.440  151.660   13.514  104.454   4.9269  106.417   4.8628 -1.962776 6.922509 
1 1 1   16   10    1 o   67.749   5.4109   62.259   9.4935   0.0000   0.0000   62.259   9.4935  ?   ?    67.749   5.4109 0.000000 5.410890 
1 1 1   16   10    2 o   39.987   4.6410   21.670   4.7564   22.450   6.6547   20.856   6.8009   40.005   6.5999   38.350   7.0504 1.655663 9.657439 
1 1 1   16   10    4 o   75.284   3.6319   75.292   7.1404   64.390   9.4405   89.868   10.916   68.781   5.2965   81.397   5.1617 -12.61594 7.395685 
1 1 1   16   10    5 o   14.971   6.0995   1.4344   3.7549   5.2773   5.1656  -2.8715   5.4678   20.617   7.4617   14.385   6.5627 6.232837 9.937091 
1 1 1   16   10    6 o   80.075   3.6556   85.469   7.6446   86.248   10.631   84.635   11.000   79.501   5.1483   78.587   5.3925 0.9134979 7.455464 
1 1 1   16   10    7 o   34.462   5.3152   16.575   4.6298   18.778   6.4734   14.269   6.6244   35.873   7.1606   30.797   8.1206 5.076546 10.82678 
1 1 1   16   10    8 o   19.670   6.6663   5.2578   4.0799   6.7579   5.5559   3.5020   6.0107   22.186   7.7689   19.378   7.7804 2.808701 10.99505 
1 1 1   16   10    9 o   14.027   5.9073   0.7528   3.6880  -3.2106   4.8101   6.4061   5.7448   12.980   6.0063   21.794   7.8718 -8.814695 9.901576 
1 1 1   16   10   10 o   28.820   5.8594   12.014   4.2598   14.721   5.8046   8.8555   6.2708   31.274   7.2487   24.404   8.2647 6.869698 10.99311 
1 1 1   16   10   11 o   15.655   6.3043   2.1149   3.9590   7.9400   5.7751  -3.0497   5.4379   23.171   7.9308   13.921   6.4222 9.250221 10.20505 
1 1 1   16   10   12 o   41.221   5.4342   24.275   5.7073   27.650   8.4156   21.400   7.7662   42.137   7.9388   36.657   8.3049 5.480358 11.48896 
1 1 1   16   10   13 o   62.571   5.9232   56.849   9.5637   0.0000   0.0000   56.849   9.5637  ?   ?    62.571   5.9232 0.000000 5.923195 
1 1 1   16   10   14 o   16.590   6.7015   2.7220   4.4887   4.2382   6.7059   1.4912   6.0417   19.708   8.1040   17.162   7.4029 2.545979 10.97625 
1 1 1   16   11    0 o   60.588   3.8255   48.986   6.0220   46.009   8.1676   52.531   8.9139   58.073   5.4492   62.028   5.5619 -3.955254 7.786440 
1 1 1   16   11    1 o   13.772   6.2388  -2.2708   4.8326  -2.2708   4.8326   0.0000   0.0000   13.772   6.2388  ?   ?  0.000000 6.238754 
1 1 1   16   11    3 o   29.221   5.7704   12.039   4.2472   15.784   5.8102   7.7422   6.2241   33.107   6.9419   23.837   8.2298 9.270796 10.76657 
1 1 1   16   11    4 o   29.322   5.6044   12.116   4.1352   7.7607   5.3414   18.631   6.5331   23.440   7.6189   35.814   7.2341 -12.37423 10.50617 
1 1 1   16   11    5 o   52.962   5.8261   39.105   7.9250   0.0000   0.0000   39.105   7.9250  ?   ?    52.962   5.8261 0.000000 5.826111 
1 1 1   16   11    6 o   22.334   6.5204   7.1947   4.0400   6.9425   5.4470   7.5030   6.0232   22.374   7.7004   23.218   8.0914 -0.8435955 11.16991 
1 1 1   16   11    7 o   62.505   3.9801   52.800   6.4630   57.842   9.1981   47.884   9.0832   64.454   5.5178   58.236   6.0612 6.217457 8.196591 
1 1 1   16   11    8 o   17.005   6.3208   3.4375   3.7463   8.8156   5.3405  -1.7732   5.2567   24.315   7.5859   14.481   6.5382 9.834357 10.01471 
1 1 1   16   11    9 o   19.365   6.4402   5.2520   3.8085   11.658   5.8028   0.4046   5.0478   27.559   7.7425   15.618   6.7518 11.94085 10.27293 
1 1 1   16   11   10 o   58.229   5.9602   48.589   8.9357   0.0000   0.0000   48.589   8.9357  ?   ?    58.229   5.9602 0.000000 5.960195 
1 1 1   16   11   11 o   15.302   6.4324   1.3420   4.3601  -0.6301   6.4843   2.9695   5.8907   16.476   7.3642   18.306   7.5685 -1.830048 10.56005 
1 1 1   16   11   12 o   14.856   6.2834   1.1618   4.2016  -0.4351   5.7904   2.9376   6.1060   15.676   6.9862   18.330   7.6523 -2.653845 10.36169 
1 1 1   16   11   13 o   41.714   5.1927   24.968   5.5342   30.744   8.3599   20.462   7.3839   44.373   7.4802   35.468   8.1436 8.904736 11.05765 
1 1 1   16   12    0 o   31.584   5.5791   13.966   4.4336   12.642   6.1346   15.413   6.4148   29.294   7.8569   32.397   7.6960 -3.103704 10.99819 
1 1 1   16   12    2 o   47.758   6.3636   32.192   7.7391   0.0000   0.0000   32.192   7.7391  ?   ?    47.758   6.3636 0.000000 6.363566 
1 1 1   16   12    3 o   26.731   5.9146   10.235   4.0195   12.914   5.6909   7.5693   5.6781   29.535   7.3949   23.217   7.8644 6.317205 10.79503 
1 1 1   16   12    4 o   22.360   6.5919   7.2170   4.1112   8.7203   5.6597   5.5378   5.9819   24.442   7.8328   21.207   7.9664 3.234783 11.17216 
1 1 1   16   12    5 o   25.352   6.3647   9.3897   4.2077   10.317   5.6367   8.2221   6.3234   26.229   7.7146   23.956   8.2938 2.272861 11.32705 
1 1 1   16   12    6 o   15.291   6.2805   1.5754   4.0219   5.1780   5.6633  -2.0901   5.7126   20.468   7.7378   14.949   6.7766 5.519020 10.28569 
1 1 1   16   12    7 o   19.972   6.6876   5.6031   4.1055   12.079   6.2281   0.6264   5.4597   27.946   8.0778   16.321   7.0387 11.62593 10.71419 
1 1 1   16   12    8 o   22.973   6.8250   7.8668   4.3935   14.149   6.2840   1.8594   6.1450   30.167   7.8875   17.916   7.5894 12.25015 10.94590 
1 1 1   16   12    9 o   25.325   6.7759   9.7283   4.5694   14.299   7.1345   6.5497   5.9498   29.681   8.6648   21.625   7.9799 8.055662 11.77960 
1 1 1   16   12   10 f   19.108   6.9695   4.9775   4.5192   10.433   7.0762   1.2199   5.8729   25.447   8.7757   16.923   7.2994 8.523977 11.41466 
1 1 1   16   12   11 o   32.842   6.0994   16.082   5.0387   11.108   7.0828   21.178   7.1696   25.884   8.7833   36.490   7.7622 -10.60662 11.72172 
1 1 1   16   12   12 o   33.266   6.3236   16.697   5.2928   13.441   7.0026   21.036   8.0836   28.193   8.6687   35.308   8.7986 -7.114193 12.35157 
1 1 1   16   13    1 o   23.641   6.2493   8.0986   3.9168   3.4510   4.9984   15.493   6.3049   18.369   7.1838   32.208   7.6156 -13.83882 10.46928 
1 1 1   16   13    2 o   20.201   7.6608   4.8698   5.5622   4.8698   5.5622   0.0000   0.0000   20.201   7.6608  ?   ?  0.000000 7.660784 
1 1 1   16   13    3 o   46.726   4.3544   29.830   5.2523   31.607   7.3730   28.000   7.4839   47.127   6.1362   43.962   6.7331 3.165485 9.109763 
1 1 1   16   13    4 o   33.792   5.3171   16.125   4.5373   24.775   6.8988   9.5304   6.0233   41.277   6.6238   25.160   8.0823 16.11686 10.44984 
1 1 1   16   13    5 o   42.140   4.5972   24.542   4.9771   25.499   7.1426   23.638   6.9392   41.684   6.7955   40.052   6.8823 1.632343 9.671891 
1 1 1   16   13    6 o   45.205   6.6383   29.917   7.6033   29.917   7.6033   0.0000   0.0000   45.205   6.6383  ?   ?  0.000000 6.638336 
1 1 1   16   13    7 o   41.177   5.0125   23.859   5.2790   19.617   7.2179   28.736   7.7408   35.400   7.9963   43.861   6.9927 -8.461208 10.62256 
1 1 1   16   13    8 o   35.380   5.8367   18.262   5.2047   30.731   8.1019   9.5001   6.7915   45.037   7.1257   24.594   8.5907 20.44262 11.16136 
1 1 1   16   13    9 o   25.156   6.9083   9.8108   4.6773   12.542   6.7532   7.2929   6.4843   27.540   8.5204   22.240   8.3060 5.300243 11.89905 
1 1 1   16   13   10 o   22.107   7.4842   7.5454   5.1424   8.9190   7.2827   6.1796   7.2623   23.753   8.8160   21.468   8.5760 2.284250 12.29921 
1 1 1   16   13   11 o   10.582   5.1317  -6.2752   4.4129  -1.1039   6.1098 -11.9151   6.3806   15.531   7.0271   11.612   5.7393 3.918996 9.073044 
1 1 1   16   14    0 o   22.057   6.4300   7.0827   3.9313   5.5586   5.3305   8.9004   5.8213   20.651   7.5636   24.489   7.9535 -3.837826 10.97577 
1 1 1   16   14    1 o   44.743   4.6548   27.619   5.3594   28.776   7.5049   26.414   7.6560   44.501   6.6627   42.261   7.1946 2.239517 9.805833 
1 1 1   16   14    2 o   56.044   4.1455   42.811   6.0244   48.849   8.6400   37.099   8.4043   58.828   5.6952   50.639   6.5055 8.189194 8.646209 
1 1 1   16   14    3 o   41.858   7.0352   25.972   7.4177   0.0000   0.0000   25.972   7.4177  ?   ?    41.858   7.0352 0.000000 7.035213 
1 1 1   16   14    4 o   11.380   5.3177  -3.1678   3.9153   1.8802   5.7504  -7.5304   5.3458   17.492   7.3718   11.741   5.6824 5.751067 9.307734 
1 1 1   16   14    5 o   34.286   5.8534   17.074   5.0529   16.782   7.0567   17.381   7.2386   32.435   8.2974   32.957   8.3888 -0.5222740 11.79910 
1 1 1   16   14    6 o   15.108   6.3938   1.1473   4.3549  -1.2916   6.0894   3.7004   6.2305   15.611   7.0437   19.146   7.8350 -3.534823 10.53572 
1 1 1   16   14    7 o   18.249   7.0349   4.1101   4.7402   6.6106   7.0512   2.0483   6.4030   21.876   8.5387   17.962   7.6820 3.913906 11.48579 
1 1 1   16   14    8 o   13.550   6.0263  -0.5500   4.2854  -2.2779   5.9913   1.2600   6.1320   14.800   6.7960   17.065   7.4094 -2.265431 10.05411 
1 1 1   16   14    9 o   13.401   5.9646  -0.5572   4.2055   3.3692   6.3044  -3.7052   5.6450   18.666   7.7827   13.600   6.3645 5.066284 10.05370 
1 1 1   16   15    0 o   28.232   6.0167   11.659   4.3003   11.388   6.0684   11.932   6.0948   27.069   8.0164   27.692   7.9870 -0.6228466 11.31617 
1 1 1   16   15    1 o   35.794   5.5371   18.331   5.0089   17.835   7.3367   18.765   6.8551   33.518   8.3987   34.869   7.7308 -1.351482 11.41506 
1 1 1   16   15    2 o   45.614   4.8723   29.123   5.7142   25.476   7.9796   32.962   8.1866   40.613   7.8071   47.107   6.8557 -6.494080 10.38992 
1 1 1   16   15    3 o   35.136   7.0246   18.771   6.2203   21.283   7.6807   13.983   10.604   36.528   8.2468   28.506   10.626 8.021988 13.45111 
1 1 1   16   15    4 o   26.445   6.9495   10.806   4.8622   12.306   7.0496   9.4453   6.7151   27.305   8.7410   24.442   8.5420 2.862617 12.22173 
1 1 1   16   15    5 o   23.972   7.0902   8.9553   4.7494   11.455   7.0374   6.8642   6.4362   26.279   8.7552   21.795   8.2466 4.484426 12.02742 
1 1 1   16   15    6 o   55.130   6.7850   46.050   9.5624   0.0000   0.0000   46.050   9.5624  ?   ?    55.130   6.7850 0.000000 6.784989 
1 1 1   16   15    7 o   28.215   7.1296   12.585   5.2556   11.990   7.3324   13.214   7.5369   26.505   8.9371   27.642   9.0535 -1.137650 12.72149 
1 1 1   16   16    0 o   21.894   6.9423   7.2428   4.4550   6.1927   6.0866   8.4545   6.5382   21.180   8.0182   23.494   8.4081 -2.314396 11.61841 
1 1 1   16   16    1 o   18.131   6.9195   4.1122   4.5559   6.8445   6.9000   2.0004   6.0662   22.036   8.4896   17.628   7.5067 4.407221 11.33241 
1 1 1   16   16    2 o   54.059   4.4907   40.793   6.2824   37.682   8.7588   44.089   9.0162   49.853   6.9136   54.412   6.4719 -4.558918 9.470170 
1 1 1   16   16    3 o   41.387   5.3112   24.712   5.6081   23.704   7.8633   25.755   8.0005   38.232   8.1260   40.095   7.9216 -1.862965 11.34827 
1 1 1   16   16    4 o   18.997   8.0533   3.1790   6.9275   0.0000   0.0000   3.1790   6.9275  ?   ?    18.997   8.0533 0.000000 8.053268 
1 1 1   16   16    5 o   44.065   5.3327   28.108   6.0117   31.438   8.4407   24.680   8.5643   44.645   7.5059   38.222   8.7665 6.422596 11.54076 
1 1 1   16   17    0 o   13.110   5.9160  -1.1607   4.2969  -4.2746   5.7505   2.7757   6.4655   13.468   6.3410   18.352   7.7799 -4.883854 10.03669 
1 1 1   16   17    1 o   32.380   6.0847   15.750   4.9565   19.811   7.0678   11.820   6.9527   34.897   7.9348   26.397   8.6979 8.499731 11.77347 
1 1 1   16   17    2 o   20.075   6.9274   6.0320   4.4096   3.9594   6.1130   8.2806   6.3672   18.910   7.7523   22.861   8.2826 -3.950527 11.34458 
1 1 1   17  -17    0 o   20.560   6.9588   7.5027   4.4458   8.8328   6.4329   6.2866   6.1511   21.272   8.1966   19.134   7.8024 2.137274 11.31643 
1 1 1   17  -17    1 o   19.659   7.0106   6.7470   4.5416   1.5183   6.2714   12.513   6.5856   15.981   7.1852   24.793   8.4692 -8.811841 11.10654 
1 1 1   17  -17    2 o   24.339   6.7128   10.252   4.4052   7.0438   5.8078   14.598   6.7598   19.882   7.7524   26.875   8.5548 -6.993750 11.54487 
1 1 1   17  -17    3 o   15.820   6.5701   3.0161   4.4677   5.4747   6.1925   0.3472   6.4520   18.666   7.7422   15.550   7.1079 3.115669 10.51016 
1 1 1   17  -17    4 o   16.366   6.6674   3.5699   4.4864   0.4392   6.5571   6.3254   6.1518   15.709   7.1747   19.372   7.8383 -3.662384 10.62616 
1 1 1   17  -17    5 o   14.982   6.4477   1.8979   4.5620  -4.3973   6.3626   8.5581   6.5445   13.381   6.4047   21.291   8.2496 -7.910007 10.44394 
1 1 1   17  -17    6 o   22.535   6.9333   8.8964   4.4788   8.0955   6.3053   9.7119   6.3629   20.919   8.0997   22.391   8.2542 -1.472614 11.56444 
1 1 1   17  -16    0 o   23.348   7.0427   9.4399   4.6520   8.1589   6.4568   10.823   6.7084   21.267   8.2070   23.655   8.5114 -2.388632 11.82366 
1 1 1   17  -16    1 o   35.933   5.7500   20.096   5.2139   18.439   7.3729   21.753   7.3743   30.934   8.7402   34.455   8.2949 -3.521004 12.04980 
1 1 1   17  -16    2 o   19.046   6.7709   5.8757   4.2331   1.8080   6.0292   9.8303   5.9448   16.374   7.2216   23.136   8.0399 -6.761431 10.80702 
1 1 1   17  -16    3 o   25.633   6.7364   11.000   4.5685   17.769   7.0489   6.0976   5.9989   30.783   8.4921   19.576   7.8026 11.20747 11.53242 
1 1 1   17  -16    4 o   17.908   6.8411   4.8265   4.4560   0.6864   6.2407   9.1326   6.3645   15.899   7.1562   22.342   8.2517 -6.443076 10.92251 
1 1 1   17  -16    5 o   30.881   6.3234   15.375   4.9280   10.714   6.8309   20.433   7.1163   23.669   8.5784   33.558   8.1917 -9.888990 11.86142 
1 1 1   17  -16    6 o   26.438   7.2686   12.148   5.1744   12.339   7.1629   11.939   7.4830   25.000   8.8161   24.466   8.9615 0.5333004 12.57109 
1 1 1   17  -16    7 o   18.918   7.1575   5.7203   4.8482   13.069   6.7873  -1.9358   6.9276   25.959   8.5958   15.146   7.0761 10.81298 11.13367 
1 1 1   17  -16    8 o   45.723   5.1516   31.404   6.0443   29.368   8.2001   33.826   8.9440   40.760   7.9891   43.567   8.1609 -2.807377 11.42047 
1 1 1   17  -16    9 o   38.357   5.8512   22.970   5.6756   14.931   7.6577   32.767   8.4543   27.087   9.1332   43.462   7.7318 -16.37585 11.96644 
1 1 1   17  -16   10 o   16.186   6.6035   3.2192   4.4089  -0.2209   5.8513   7.7376   6.7059   14.967   6.8132   20.950   8.2814 -5.983070 10.72388 
1 1 1   17  -15    0 o   37.597   5.6074   21.323   5.3373   25.257   7.6031   17.500   7.4942   38.707   7.7913   30.798   8.8490 7.908834 11.79023 
1 1 1   17  -15    1 o   21.727   7.0812   7.7258   4.6129   6.5600   6.0049   9.4042   7.2052   20.508   7.9145   23.144   8.7330 -2.636024 11.78575 
1 1 1   17  -15    2 o   45.143   7.9125   34.162   8.9882   0.0000   0.0000   34.162   8.9882  ?   ?    45.143   7.9125 0.000000 7.912479 
1 1 1   17  -15    3 o   54.725   4.2759   42.407   6.0624   33.305   8.0059   54.641   9.2820   45.764   6.9143   59.990   6.0054 -14.22555 9.158152 
1 1 1   17  -15    4 o   45.256   4.9935   29.880   5.8034   27.968   8.0202   31.982   8.4079   40.922   7.7892   44.070   7.5788 -3.147118 10.86784 
1 1 1   17  -15    5 o   18.340   6.7443   4.9776   4.2443   7.8852   5.9102   1.8814   6.0989   21.761   7.9652   16.887   7.3601 4.874556 10.84507 
1 1 1   17  -15    6 o   19.714   7.0376   6.1128   4.5777   5.0975   6.6776   7.0130   6.2877   19.482   8.0568   20.916   8.0912 -1.434027 11.41838 
1 1 1   17  -15    7 f   21.240   7.1019   7.4221   4.6299   5.6923   6.2637   9.5055   6.8740   19.712   7.9326   23.098   8.5667 -3.386892 11.67537 
1 1 1   17  -15    8 o   19.521   7.0615   6.0227   4.6255   2.8607   6.1861   10.032   6.9661   17.474   7.5141   23.482   8.6395 -6.008030 11.45002 
1 1 1   17  -15    9 o   22.958   8.7090   9.6261   7.1900   0.0000   0.0000   9.6261   7.1900  ?   ?    22.958   8.7090 0.000000 8.709010 
1 1 1   17  -15   10 o   42.685   4.9660   26.918   5.4322   23.649   7.5055   30.514   7.8723   36.717   8.0494   42.828   7.3002 -6.111633 10.86671 
1 1 1   17  -15   11 o   16.110   6.5453   3.0610   4.3087   2.2963   5.9640   3.8958   6.2316   16.793   7.2993   18.092   7.6521 -1.298817 10.57516 
1 1 1   17  -15   12 o   24.999   7.0616   10.623   4.8134   6.9072   6.5203   15.074   7.1357   20.490   8.1449   28.012   8.7735 -7.521700 11.97139 
1 1 1   17  -14    0 o   12.508   5.7663  -2.1300   4.3727   0.3568   5.6805  -5.7466   6.8504   15.769   6.9794   14.091   6.7173 1.678635 9.686772 
1 1 1   17  -14    1 o   33.763   6.0867   17.254   5.1694   13.754   6.5805   22.895   8.3540   28.355   8.3342   36.311   8.8829 -7.955402 12.18052 
1 1 1   17  -14    2 f   29.266   6.6590   13.382   4.9747   7.0688   6.3450   23.454   8.0146   21.553   8.1801   37.321   8.4230 -15.76746 11.74143 
1 1 1   17  -14    3 o   20.387   7.2406   6.2915   4.8398   5.6401   6.3297   7.2083   7.5095   20.303   8.0393   22.033   8.7463 -1.729263 11.87977 
1 1 1   17  -14    4 o   22.938   7.2920   8.4172   4.9126   7.3728   6.7160   9.6190   7.2048   21.942   8.3947   24.008   8.7934 -2.066177 12.15708 
1 1 1   17  -14    5 o   19.491   7.0995   5.5471   4.6870   4.7415   6.4095   6.4731   6.8715   19.603   7.9757   21.222   8.3848 -1.619133 11.57226 
1 1 1   17  -14    6 o   20.874   7.0919   6.7620   4.6176   4.6207   5.9707   9.9488   7.2838   19.204   7.7391   24.232   8.8466 -5.027475 11.75398 
1 1 1   17  -14    7 o   21.639   7.0519   7.4195   4.5748   4.6316   6.0580   11.119   6.9788   19.200   7.7750   25.279   8.7153 -6.079126 11.67929 
1 1 1   17  -14    8 o   16.711   6.6603   3.2488   4.3706   0.2640   5.6889   7.5484   6.8278   15.644   6.9513   21.882   8.4409 -6.237897 10.93474 
1 1 1   17  -14    9 o   14.496   6.2312   1.0456   4.2515   0.4625   5.7720   1.7372   6.2861   15.776   7.0062   17.073   7.4560 -1.297613 10.23124 
1 1 1   17  -14   10 o   14.925   6.2944   1.6790   4.1971  -2.4760   5.5741   7.1189   6.3780   13.815   6.4183   21.135   8.1566 -7.319971 10.37908 
1 1 1   17  -14   11 o   33.239   5.9346   17.010   4.9626   16.151   6.7349   18.030   7.3404   30.113   8.2981   31.480   8.6583 -1.366806 11.99267 
1 1 1   17  -14   12 f   22.312   7.2226   8.3445   4.8030   10.205   6.4671   6.0566   7.1724   23.818   8.3794   20.281   8.3653 3.536972 11.84036 
1 1 1   17  -14   13 o   35.290   8.9657   23.104   8.2793   0.0000   0.0000   23.104   8.2793  ?   ?    35.290   8.9657 0.000000 8.965693 
1 1 1   17  -13    0 o   12.573   5.7965  -2.3617   4.4180  -4.3726   6.1095  -0.1577   6.3963   13.953   6.5591   16.482   7.3443 -2.528563 9.846851 
1 1 1   17  -13    1 o   40.987   5.3390   24.178   5.5792   17.860   7.3645   32.689   8.5473   32.832   8.5167   45.979   7.3671 -13.14693 11.26089 
1 1 1   17  -13    2 o   59.515   4.4202   49.281   6.8211   43.753   9.1020   56.364   10.302   54.121   6.5749   61.558   6.5070 -7.436790 9.250437 
1 1 1   17  -13    3 o   43.507   5.1635   27.038   5.7522   33.320   8.0080   20.341   8.2679   47.055   6.7064   34.660   9.0401 12.39546 11.25603 
1 1 1   17  -13    4 o   54.114   4.5520   40.945   6.3732   35.010   8.5449   48.387   9.5678   47.923   7.0372   56.940   6.5539 -9.016850 9.616467 
1 1 1   17  -13    5 o   28.207   6.9138   12.359   5.0534   17.505   7.3992   7.8613   6.9182   32.381   8.6035   22.808   8.5674 9.573225 12.14167 
1 1 1   17  -13    6 o   49.282   4.8031   34.339   6.1031   39.215   8.8172   29.853   8.4563   50.849   6.8109   43.448   7.7364 7.401531 10.30728 
1 1 1   17  -13    7 o   13.888   6.1599  -0.3853   4.4479   2.8512   6.1484  -3.9387   6.4424   18.168   7.6380   14.521   6.7967 3.647914 10.22419 
1 1 1   17  -13    8 o   14.003   6.1885  -0.2084   4.4501  -2.3897   6.2772   1.9953   6.3095   15.039   6.9245   17.666   7.5924 -2.626278 10.27588 
1 1 1   17  -13    9 o   26.646   6.9442   11.224   4.8812   12.902   6.5110   9.0699   7.3757   27.640   8.3306   23.653   8.8537 3.986828 12.15683 
1 1 1   17  -13   10 o   19.650   6.8393   5.7931   4.3028   9.2112   5.9830   2.1316   6.1924   23.639   8.0724   17.489   7.5192 6.150290 11.03188 
1 1 1   17  -13   11 o   12.227   5.9119  -6.9138   5.7503   0.0000   0.0000  -6.9138   5.7503  ?   ?    12.227   5.9119 0.000000 5.911941 
1 1 1   17  -13   12 o   60.240   4.3910   51.392   6.8603   56.216   9.6327   46.426   9.7726   60.832   6.1479   54.053   7.0944 6.778976 9.387627 
1 1 1   17  -13   13 o   48.024   4.9599   33.603   6.1310   26.186   8.2162   42.923   9.2095   38.879   8.3419   51.880   6.9741 -13.00057 10.87316 
1 1 1   17  -13   14 o   12.186   5.6626  -2.3488   4.3422  -4.6277   5.9585   0.2320   6.3408   13.262   6.3059   16.071   7.2253 -2.809110 9.590065 
1 1 1   17  -12    0 o   14.210   6.2887  -0.5233   4.6109  -1.1279   6.5035   0.0878   6.5384   16.281   7.3188   17.033   7.5159 -0.7527351 10.49064 
1 1 1   17  -12    1 f   11.411   5.4487  -5.1733   4.5452  -9.8260   6.3140  -0.1693   6.5480   12.312   6.0078   16.906   7.4874 -4.594171 9.599747 
1 1 1   17  -12    2 o   45.172   5.2647   28.869   6.0941   27.557   8.6745   30.147   8.5634   41.954   8.2114   44.391   7.6638 -2.437542 11.23210 
1 1 1   17  -12    3 o   23.401   7.4956   8.3124   5.1833   7.4697   7.8204   8.9727   6.9221   23.271   9.0177   24.303   8.6564 -1.032393 12.50004 
1 1 1   17  -12    4 o   19.997   7.1824   5.5195   4.7749   3.0082   6.5838   8.3061   6.9355   19.042   7.9476   23.661   8.6333 -4.618261 11.73451 
1 1 1   17  -12    5 o   22.448   7.0430   7.5862   4.5962   8.0831   6.1954   6.9780   6.8544   23.218   8.1979   22.389   8.5009 0.8296871 11.80978 
1 1 1   17  -12    6 o   47.835   4.9294   32.158   6.0696   33.098   8.6786   31.257   8.4920   46.627   7.3722   45.228   7.4491 1.399910 10.48037 
1 1 1   17  -12    7 o   18.989   6.7891   4.9719   4.2618   4.9976   5.7287   4.9401   6.3774   19.896   7.7157   20.261   8.0548 -0.3656006 11.15401 
1 1 1   17  -12    8 o   20.760   7.1005   6.3543   4.6290   6.7955   6.1242   5.7664   7.0701   21.723   8.0802   21.265   8.4723 0.4584618 11.70768 
1 1 1   17  -12    9 o   44.020   5.3423   27.830   6.0156   27.364   8.2195   28.368   8.8278   41.597   7.8544   41.888   8.3629 -0.2908478 11.47294 
1 1 1   17  -12   10 o   30.823   6.5152   14.461   5.0804   12.264   6.7963   17.242   7.6484   27.117   8.5721   31.884   8.8647 -4.766993 12.33143 
1 1 1   17  -12   11 o   12.951   5.8541  -1.2279   4.2281  -0.7986   5.5636  -1.8148   6.5051   15.055   6.7684   15.589   7.1299 -0.5335913 9.830933 
1 1 1   17  -12   12 o   50.900   4.5236   36.575   5.9505   30.748   8.1251   43.314   8.7389   44.150   7.3022   53.548   6.3744 -9.398022 9.693058 
1 1 1   17  -12   13 o   38.087   5.2786   21.262   5.1092   16.998   6.9765   26.195   7.5031   31.424   8.3564   40.388   7.3858 -8.964327 11.15258 
1 1 1   17  -12   14 o   18.444   6.8559   4.9125   4.4076   12.389   6.5614  -1.2355   5.9500   26.485   8.4280   14.978   6.8382 11.50742 10.85326 
1 1 1   17  -12   15 o   36.604   6.9791   21.462   6.4280   21.355   7.6606   21.718   11.817   34.912   8.4852   31.098   11.281 3.813538 14.11592 
1 1 1   17  -11    0 o   40.929   8.1849   25.628   8.4430   0.0000   0.0000   25.628   8.4430  ?   ?    40.929   8.1849 0.000000 8.184893 
1 1 1   17  -11    1 o   27.337   6.8043   11.111   4.8385   9.0502   6.3624   13.938   7.4512   24.678   8.3249   29.732   8.9008 -5.053646 12.18721 
1 1 1   17  -11    2 o   21.071   7.4656   6.0788   5.1423   13.410   7.8993   0.6874   6.7742   29.109   9.2459   17.931   7.7865 11.17768 12.08786 
1 1 1   17  -11    3 o   28.019   6.9906   11.742   5.0985   14.382   7.2541   9.1645   7.1674   30.232   8.7118   24.940   8.8164 5.292358 12.39452 
1 1 1   17  -11    4 o   63.980   4.2881   55.861   7.1234   52.191   9.9149   59.777   10.241   60.283   6.3957   64.784   6.1258 -4.500843 8.856066 
1 1 1   17  -11    5 o   16.150   6.6752   1.7944   4.5800   1.1382   6.2893   2.5352   6.6828   17.617   7.5761   18.994   7.9729 -1.376795 10.99840 
1 1 1   17  -11    6 f   33.712   6.3581   16.659   5.3924   23.383   7.5494   9.6544   7.7050   39.219   7.6456   25.313   9.1203 13.90647 11.90108 
1 1 1   17  -11    7 o   24.772   6.9553   9.2653   4.6843   9.6429   6.3634   8.8185   6.9209   25.049   8.3244   24.295   8.6554 0.7538853 12.00881 
1 1 1   17  -11    8 o   18.430   6.9457   4.2168   4.5543   3.0687   6.1441   5.6169   6.7851   18.735   7.7364   21.273   8.3552 -2.538414 11.38688 
1 1 1   17  -11    9 o   13.647   6.0563  -0.6497   4.3051  -0.4379   5.7535  -0.9191   6.4894   15.775   7.0009   16.360   7.3359 -0.5852766 10.14044 
1 1 1   17  -11   10 f   19.845   7.1098   5.5245   4.6762   3.3050   6.2449   8.3575   7.0553   18.843   7.7918   23.543   8.6893 -4.700365 11.67120 
1 1 1   17  -11   11 o   19.192   6.8356   5.1656   4.3164   3.3495   5.2539   8.9368   7.5710   17.965   7.2525   24.051   8.9765 -6.086554 11.54025 
1 1 1   17  -11   12 o   20.573   7.0396   6.3002   4.5500   5.4979   6.3162   7.1656   6.5601   20.491   8.0570   22.072   8.3318 -1.581354 11.59025 
1 1 1   17  -11   13 o   44.704   4.9721   28.567   5.7064   32.150   8.0452   24.939   8.0950   45.685   6.9634   39.001   8.2077 6.684845 10.76361 
1 1 1   17  -11   14 o   17.882   6.7439   4.3158   4.2954   10.332   6.1136  -1.5497   6.0365   24.800   8.1555   15.061   6.8808 9.738977 10.67037 
1 1 1   17  -11   15 o   38.873   7.7635   24.870   7.6054   24.870   7.6054   0.0000   0.0000   38.873   7.7635  ?   ?  0.000000 7.763462 
1 1 1   17  -11   16 o   15.414   6.9218  -0.2174   5.8002   0.0000   0.0000  -0.2174   5.8002  ?   ?    15.414   6.9218 0.000000 6.921793 
1 1 1   17  -10    0 o   71.488   4.1302   69.034   7.6780   82.183   11.480   58.393   10.328   76.841   5.7628   64.382   6.2200 12.45908 8.479256 
1 1 1   17  -10    1 f   31.812   6.6788   14.726   5.3719   23.792   8.3967   8.4435   6.9894   39.662   8.3696   24.521   8.7021 15.14107 12.07384 
1 1 1   17  -10    2 o   29.613   6.7472   12.825   5.1016   23.948   7.4784   3.1424   6.9771   40.404   7.3585   20.017   8.2529 20.38691 11.05702 
1 1 1   17  -10    3 o   61.951   4.3612   52.105   7.0109   45.159   9.5854   60.095   10.281   56.257   6.6532   65.410   6.0885 -9.152477 9.018547 
1 1 1   17  -10    4 o   51.898   4.6520   36.858   6.2381   50.125   9.3265   26.118   8.3915   59.677   6.0689   41.794   7.9793 17.88268 10.02500 
1 1 1   17  -10    5 o   45.548   5.0145   28.692   5.8659   25.867   8.1941   31.661   8.4011   41.638   7.8229   46.631   7.1247 -4.993633 10.58108 
1 1 1   17  -10    6 o   40.063   5.7048   22.679   5.8001   25.853   8.3769   19.756   8.0387   41.395   8.0387   35.652   8.7086 5.742878 11.85156 
1 1 1   17  -10    7 o   19.000   7.1424   4.3703   4.8099   7.0473   6.6310   1.3976   6.9875   22.796   8.4219   18.624   7.9967 4.171671 11.61363 
1 1 1   17  -10    8 o   16.247   6.6888   1.8871   4.5748   6.6326   6.3390  -3.2710   6.6089   22.170   8.2258   15.454   7.1116 6.716528 10.87373 
1 1 1   17  -10    9 o   29.478   6.4954   12.873   4.8654   9.7210   6.6357   16.538   7.1551   25.222   8.5019   32.382   8.3921 -7.160763 11.94613 
1 1 1   17  -10   10 o   18.509   7.0112   4.1964   4.6557   11.430   6.4850  -3.4967   6.6879   26.911   8.3534   15.330   7.0898 11.58128 10.95647 
1 1 1   17  -10   11 o   21.444   6.9922   6.8126   4.4974   7.7917   6.1439   5.6823   6.6013   22.910   8.1558   21.138   8.2588 1.772425 11.60707 
1 1 1   17  -10   12 o   37.151   5.6162   19.959   5.2788   19.391   7.5119   20.512   7.4198   34.635   8.3929   35.888   8.1080 -1.252945 11.66965 
1 1 1   17  -10   13 o   17.439   6.7087   3.6665   4.3039   2.1610   5.7432   5.5951   6.5001   17.419   7.3556   20.760   8.1701 -3.341114 10.99342 
1 1 1   17  -10   14 o   12.572   5.7071  -1.4388   4.0702  -2.0333   5.4715  -0.7022   6.0905   14.239   6.5222   15.754   7.0823 -1.515496 9.627969 
1 1 1   17  -10   15 o   16.336   6.6112   2.7394   4.3774   8.6165   6.2311  -2.9874   6.1509   23.061   8.2130   14.499   6.7382 8.561638 10.62337 
1 1 1   17  -10   16 o   46.232   7.0217   33.575   8.2111   33.575   8.2111   0.0000   0.0000   46.232   7.0217  ?   ?  0.000000 7.021655 
1 1 1   17  -10   17 o   32.975   6.1792   16.681   5.1256   17.695   7.1469   15.606   7.3550   31.914   8.4442   29.495   8.8462 2.419315 12.22947 
1 1 1   17   -9    0 o   33.790   10.323   17.941   9.9492   0.0000   0.0000   17.941   9.9492  ?   ?    33.790   10.323 0.000000 10.32334 
1 1 1   17   -9    1 o   18.088   6.9637   3.4193   4.6400  -4.9586   6.1764   14.273   7.0300   14.306   6.6829   30.807   8.4732 -16.50125 10.79149 
1 1 1   17   -9    2 o   30.738   6.1666   13.476   4.7780   16.833   7.1264   10.734   6.4399   33.551   8.2022   26.983   8.3158 6.567848 11.68030 
1 1 1   17   -9    3 o   89.689   3.8015  107.475   8.9039  110.755   12.804  104.403   12.390   89.809   5.4856   87.201   5.4685 2.608139 7.745703 
1 1 1   17   -9    4 o   59.780   4.3192   48.304   6.6976   53.731   9.9200   43.759   9.0793   61.979   6.2124   55.804   6.3427 6.174629 8.878285 
1 1 1   17   -9    5 o   14.353   6.3768  -1.1078   4.7860   6.7348   6.8565  -8.5601   6.6836   22.993   8.5501   13.516   6.4945 9.476524 10.73700 
1 1 1   17   -9    6 o   66.203   4.2809   59.284   7.3615   43.877   9.8522   78.759   11.077   55.340   6.9718   75.396   5.6670 -20.05576 8.984462 
1 1 1   17   -9    7 o   73.396   5.8871   75.182   11.189   75.182   11.189   0.0000   0.0000   73.396   5.8871  ?   ?  0.000000 5.887135 
1 1 1   17   -9    8 o   20.105   6.8232   5.5458   4.2742   6.7487   5.8571   4.1755   6.2515   22.263   7.9591   20.110   7.9811 2.152885 11.27144 
1 1 1   17   -9    9 o   44.801   4.7048   27.689   5.4224   29.140   7.9942   26.453   7.3796   44.538   7.1122   42.550   6.8755 1.988071 9.892220 
1 1 1   17   -9   10 o   13.032   5.8342  -1.1715   4.0872   0.2801   5.5345  -2.9127   6.0616   16.169   7.0298   14.925   6.8468 1.244482 9.813100 
1 1 1   17   -9   11 o   24.642   6.7430   9.1038   4.4653   11.509   6.1782   6.4736   6.4611   27.165   8.0987   21.961   8.2735 5.204317 11.57754 
1 1 1   17   -9   12 o   64.247   4.1658   56.537   6.9518   61.574   9.7470   51.322   9.9178   65.722   5.7364   59.262   6.5160 6.460693 8.681245 
1 1 1   17   -9   13 o   20.104   6.9467   5.7882   4.4351   6.8672   5.9641   4.4533   6.6335   21.870   8.0020   20.097   8.1368 1.773106 11.41224 
1 1 1   17   -9   14 o   18.374   6.7954   4.4735   4.3192   13.666   5.9209  -5.9825   6.3147   29.330   7.6502   13.591   6.4708 15.73894 10.01986 
1 1 1   17   -9   15 o   21.079   6.9981   6.7666   4.4976   1.9101   5.7779   14.234   7.1648   17.139   7.3130   28.913   8.7444 -11.77321 11.39936 
1 1 1   17   -9   16 o   59.319   4.1975   49.064   6.4606   47.529   8.7043   50.946   9.6404   56.594   5.9800   58.031   6.4715 -1.436569 8.811344 
1 1 1   17   -9   17 o   32.273   8.4723   17.912   7.2313   0.0000   0.0000   17.912   7.2313  ?   ?    32.273   8.4723 0.000000 8.472287 
1 1 1   17   -8    3 o   42.018   9.6423   26.887   10.356   0.0000   0.0000   26.887   10.356  ?   ?    42.018   9.6423 0.000000 9.642286 
1 1 1   17   -8    4 o   79.623   3.9511   84.657   8.2159   80.004   11.383   89.716   11.870   76.279   5.7567   80.866   5.6565 -4.587280 8.070637 
1 1 1   17   -8    5 o   24.544   6.8827   8.6820   4.5900   6.9296   6.4779   10.449   6.5046   23.107   8.3570   26.759   8.3759 -3.652597 11.83192 
1 1 1   17   -8    6 o   42.848   5.0205   25.200   5.5115   18.782   7.5386   32.569   8.0781   35.482   8.2858   47.990   6.6221 -12.50804 10.60692 
1 1 1   17   -8    7 o   43.750   5.0457   26.323   5.6593   31.614   8.2098   21.533   7.8118   47.046   6.8860   38.052   8.1090 8.993565 10.63833 
1 1 1   17   -8    8 o   17.413   6.8417   2.9111   4.5514   9.5462   6.6522  -2.9284   6.2407   25.617   8.5112   15.362   7.0096 10.25545 11.02607 
1 1 1   17   -8    9 o   45.507   4.9185   28.531   5.7523   24.662   8.0299   32.609   8.2444   40.710   7.8374   47.607   6.8266 -6.897163 10.39360 
1 1 1   17   -8   10 o   35.291   6.1367   17.893   5.4505   16.941   7.3622   19.046   8.1079   33.077   8.4823   34.868   8.8800 -1.790646 12.28026 
1 1 1   17   -8   11 o   26.876   6.4160   10.638   4.4408   10.950   6.2457   10.319   6.3155   26.720   8.1820   26.014   8.2676 0.7054272 11.63176 
1 1 1   17   -8   12 o   13.284   5.8400  -0.4237   3.9139   1.1461   5.4645  -2.0772   5.6085   16.662   7.1106   14.722   6.6895 1.939734 9.762712 
1 1 1   17   -8   13 o   21.338   6.9479   6.6896   4.4413   12.215   6.3882   1.5201   6.1788   27.773   8.2250   17.629   7.5432 10.14397 11.16020 
1 1 1   17   -8   14 o   28.482   6.4932   12.188   4.7225   13.253   6.5251   11.017   6.8435   28.740   8.2569   26.232   8.6287 2.507822 11.94279 
1 1 1   17   -8   15 o   33.146   6.0651   16.276   5.0565   19.697   6.9413   12.408   7.3810   35.302   7.7422   27.269   8.9607 8.033039 11.84218 
1 1 1   17   -8   16 o   29.044   6.5474   12.967   4.8474   18.167   6.4730   6.3265   7.3143   33.758   7.5335   21.526   8.6040 12.23167 11.43605 
1 1 1   17   -8   17 o   45.114   6.9055   31.522   7.8769   31.522   7.8769   0.0000   0.0000   45.114   6.9055  ?   ?  0.000000 6.905512 
1 1 1   17   -8   18 o   25.975   6.7745   10.692   4.6433   8.5251   6.6175   12.793   6.5168   22.890   8.4208   27.299   8.3574 -4.409445 11.86406 
1 1 1   17   -7    0 o   62.951   4.1765   53.060   6.8271   54.171   9.7848   52.006   9.5303   62.778   6.0430   61.517   6.0089 1.260567 8.522013 
1 1 1   17   -7    1 o   20.717   7.0124   5.6555   4.5145   9.5693   6.2922   1.5033   6.4810   25.994   8.2514   18.691   7.8489 7.303654 11.38819 
1 1 1   17   -7    5 f   13.992   6.2483  -1.4799   4.6567  -7.8065   6.3813   5.7268   6.8107   13.472   6.4391   22.335   8.4754 -8.862935 10.64393 
1 1 1   17   -7    6 o   59.277   4.3545   47.329   6.6937   51.371   9.5730   43.461   9.3633   60.903   6.1009   55.729   6.5592 5.173790 8.957887 
1 1 1   17   -7    7 o   39.359   5.3450   21.403   5.3519   43.356   8.4950   6.9558   6.8915   55.951   5.9028   23.394   8.5953 32.55717 10.42700 
1 1 1   17   -7    8 o   35.109   5.5282   17.203   4.9011   18.992   7.0685   15.546   6.8015   35.923   7.7612   32.311   8.0812 3.611706 11.20455 
1 1 1   17   -7    9 o   25.767   6.5599   9.6281   4.4257   9.9017   6.3427   9.3685   6.1784   25.996   8.2879   25.387   8.1890 0.6092319 11.65110 
1 1 1   17   -7   10 o   55.916   4.3295   42.440   6.2730   41.196   8.8141   43.717   8.9297   53.919   6.3834   55.646   6.2531 -1.726963 8.935850 
1 1 1   17   -7   11 o   53.586   4.3540   39.141   6.0403   44.807   8.8822   34.267   8.2385   56.231   6.1487   48.795   6.6374 7.436440 9.047771 
1 1 1   17   -7   12 o   51.753   4.4917   36.743   6.0106   41.894   8.9238   32.466   8.1319   53.968   6.4600   47.217   6.7901 6.751083 9.372152 
1 1 1   17   -7   13 o   30.391   6.2740   13.562   4.8144   13.795   6.7913   13.326   6.8260   29.571   8.4000   29.044   8.4744 0.5272961 11.93214 
1 1 1   17   -7   14 o   57.965   4.3580   46.239   6.5487   44.397   9.0587   48.255   9.4780   55.214   6.4011   57.573   6.4128 -2.358395 9.060783 
1 1 1   17   -7   15 o   29.406   6.1794   12.853   4.5947   14.301   6.2135   11.105   6.8253   30.052   7.8361   26.266   8.6161 3.786785 11.64654 
1 1 1   17   -7   16 o   24.305   6.5825   9.0668   4.2812   8.8740   5.5078   9.3612   6.8050   23.722   7.7379   24.223   8.5876 -0.5008621 11.55954 
1 1 1   17   -7   17 o   24.961   6.7020   9.7230   4.4608   10.438   6.1280   8.9172   6.5061   25.148   8.1600   23.522   8.3907 1.625969 11.70426 
1 1 1   17   -7   18 o   29.287   6.5237   13.284   4.8617   15.639   7.1789   11.289   6.6076   30.082   8.6660   25.771   8.4788 4.311169 12.12387 
1 1 1   17   -6    0 o   44.308   5.0474   26.633   5.7361   24.208   8.0469   29.139   8.1790   41.201   7.7634   45.589   7.1011 -4.387287 10.52125 
1 1 1   17   -6    1 o   66.632   4.1073   59.225   7.1123   60.815   10.019   57.611   10.098   66.835   5.7979   64.935   6.0231 1.900009 8.360218 
1 1 1   17   -6    2 o   83.666   3.8403   92.870   8.3908   82.781   11.476  104.458   12.299   78.086   5.6663   87.917   5.3828 -9.831154 7.815472 
1 1 1   17   -6    3 o   35.734   5.9914   17.755   5.3934   14.113   7.4888   21.680   7.7740   31.061   8.8200   38.799   7.9399 -7.737392 11.86740 
1 1 1   17   -6    6 o   87.261   7.4396  106.999   16.792   0.0000   0.0000  106.999   16.792  ?   ?    87.261   7.4396 0.000000 7.439642 
1 1 1   17   -6    7 o   51.206   4.5645   35.449   6.0399   38.782   8.6814   32.321   8.4087   52.726   6.4385   47.834   6.9333 4.891632 9.461785 
1 1 1   17   -6    8 o   35.738   5.6330   17.788   5.0832   28.222   8.2356   11.367   6.4608   44.354   7.3686   27.835   8.2780 16.51899 11.08249 
1 1 1   17   -6    9 o   48.282   4.4109   31.579   5.5003   30.029   8.1028   32.903   7.4904   45.873   6.9842   48.555   6.0374 -2.682838 9.231993 
1 1 1   17   -6   10 o   81.079   3.8807   87.974   8.2170   97.645   12.373   80.343   10.991   84.113   5.6658   76.351   5.5500 7.762520 7.931197 
1 1 1   17   -6   11 o   26.064   6.7375   9.9563   4.6195   8.8478   6.6757   10.975   6.3991   24.804   8.5254   27.029   8.2827 -2.224943 11.88642 
1 1 1   17   -6   12 o   21.429   6.8861   6.5650   4.3720  -0.2981   5.8563   15.206   6.5711   16.281   7.1511   31.583   7.9674 -15.30195 10.70599 
1 1 1   17   -6   13 o   61.280   4.1784   51.144   6.6470   51.197   9.3760   51.090   9.4246   59.978   6.0695   59.881   6.1124 0.9717178E-01 8.613919 
1 1 1   17   -6   14 o   47.436   4.7771   31.273   5.8374   30.154   8.1967   32.424   8.3153   44.919   7.2330   46.764   7.0261 -1.845169 10.08374 
1 1 1   17   -6   15 o   27.657   6.6357   11.515   4.7314   15.510   6.5368   7.1196   6.8572   31.389   7.9621   22.576   8.5192 8.813782 11.66070 
1 1 1   17   -6   16 o   19.488   6.5314   5.4983   3.9160   8.8312   5.3332   1.5989   5.7686   23.821   7.6003   17.084   7.2988 6.736328 10.53742 
1 1 1   17   -6   17 o   35.303   5.5379   18.190   4.9377   21.035   6.8649   15.140   7.1073   36.562   7.4428   29.978   8.6188 6.583689 11.38763 
1 1 1   17   -6   18 o   21.100   8.0525   6.4994   6.1700   0.0000   0.0000   6.4994   6.1700  ?   ?    21.100   8.0525 0.000000 8.052538 
1 1 1   17   -5    0 o   42.025   5.0854   23.929   5.4676   19.353   7.4781   29.185   8.0144   36.786   8.0112   45.832   6.9106 -9.046410 10.57999 
1 1 1   17   -5    1 o   56.561   4.3975   42.771   6.4445   35.997   9.1091   49.559   9.1188   50.926   7.0372   60.389   5.8557 -9.462547 9.154814 
1 1 1   17   -5    2 o  121.006   3.6863  193.698   11.649  195.410   16.646  192.055   16.308  120.722   5.2799  119.719   5.2161 1.003036 7.421906 
1 1 1   17   -5    3 o   41.640   5.0178   23.517   5.3466   22.632   7.3179   24.531   7.8307   40.058   7.2627   41.660   7.4720 -1.602215 10.42010 
1 1 1   17   -5    4 f   70.518   4.0144   66.238   7.3624   70.137   10.711   62.746   10.136   71.838   5.7579   67.919   5.7693 3.918213 8.150962 
1 1 1   17   -5    7 o   40.727   5.1994   22.707   5.4039   21.987   7.8832   23.344   7.4221   38.916   8.0235   40.458   7.2929 -1.542809 10.84263 
1 1 1   17   -5    8 o   28.738   6.4378   11.778   4.7117   14.675   6.8297   9.1471   6.5086   31.561   8.2088   25.507   8.4161 6.054110 11.75647 
1 1 1   17   -5    9 o   42.311   4.8110   24.418   5.2215   21.115   7.1123   28.279   7.6899   38.236   7.3901   44.689   6.8039 -6.453079 10.04521 
1 1 1   17   -5   10 o   55.839   4.3144   42.111   6.2427   39.978   8.9236   44.155   8.7364   53.275   6.5520   56.321   6.0336 -3.046223 8.906904 
1 1 1   17   -5   11 o   52.330   4.4084   37.174   5.9684   36.798   8.5020   37.539   8.3805   50.938   6.5424   51.565   6.3579 -0.6268883 9.122864 
1 1 1   17   -5   12 o   48.296   4.4860   31.863   5.5934   28.268   7.8920   35.491   7.9287   44.060   7.1001   50.037   6.2004 -5.977554 9.426386 
1 1 1   17   -5   13 o   43.627   4.7807   26.306   5.3576   25.067   7.2739   27.775   7.9210   41.345   6.9856   43.392   7.2454 -2.047226 10.06455 
1 1 1   17   -5   14 o   48.322   4.6490   32.259   5.7944   33.151   8.0615   31.306   8.3345   47.690   6.6541   45.948   7.1807 1.741440 9.789797 
1 1 1   17   -5   15 o   26.164   6.4028   10.201   4.3393   10.529   6.0209   9.8462   6.2594   26.014   8.0447   25.234   8.2499 0.7798576 11.52296 
1 1 1   17   -5   16 o   23.351   6.6080   8.2453   4.2110   4.3960   5.4946   13.724   6.5552   19.221   7.5279   29.212   8.2370 -9.990925 11.15870 
1 1 1   17   -5   17 o   28.449   6.3494   12.258   4.5977   20.486   7.0982   6.3110   6.0348   35.872   7.7994   21.118   7.9866 14.75363 11.16317 
1 1 1   17   -5   18 o   21.564   8.1819   6.8657   6.3467   6.8657   6.3467   0.0000   0.0000   21.564   8.1819  ?   ?  0.000000 8.181912 
1 1 1   17   -5   19 o   14.711   6.2635   1.1282   4.2220   9.3029   6.4195  -5.1032   5.6047   23.814   8.3502   12.849   6.1117 10.96429 10.34791 
1 1 1   17   -4    0 o   93.283   3.7540  114.962   9.1451  114.044   13.001  115.861   12.867   92.181   5.4243   92.962   5.3220 -0.7809296 7.599102 
1 1 1   17   -4    1 o   45.507   4.9218   27.896   5.7560   21.196   7.9885   35.130   8.3010   38.562   8.1857   50.631   6.4224 -12.06974 10.40446 
1 1 1   17   -4    2 o  142.572   3.6873  268.561   13.729  257.622   19.237  279.918   19.600  138.770   5.3081  144.730   5.1857 -5.959381 7.420721 
1 1 1   17   -4    3 o   26.526   6.9494   9.9355   4.8718   10.832   6.7443   8.9568   7.0451   27.745   8.5034   25.893   8.7600 1.852299 12.20843 
1 1 1   17   -4    4 o   47.999   4.7789   31.025   5.9107   36.891   8.2542   24.851   8.4680   51.871   6.2173   41.745   8.0594 10.12583 10.17880 
1 1 1   17   -4    5 o   55.965   4.3572   41.932   6.3181   37.694   8.6742   46.722   9.2212   52.259   6.4960   58.414   6.1365 -6.154430 8.936128 
1 1 1   17   -4    8 o   25.148   6.9119   9.0380   4.6798   11.401   6.7729   6.8794   6.4738   28.036   8.5070   23.241   8.3614 4.794390 11.92819 
1 1 1   17   -4    9 o   47.483   4.6403   30.551   5.6805   33.577   8.2281   27.795   7.8520   48.934   6.6076   44.257   7.0286 4.677189 9.646865 
1 1 1   17   -4   10 o   41.538   4.9410   23.622   5.2546   14.085   7.0670   35.413   7.8581   30.721   8.5139   50.423   6.0909 -19.70194 10.46834 
1 1 1   17   -4   11 o   17.306   6.6401   3.1252   4.2094   0.4110   5.7196   6.3324   6.2173   16.772   7.2190   22.287   8.1677 -5.514330 10.90070 
1 1 1   17   -4   12 o   61.505   4.0715   51.086   6.5026   51.882   9.1320   50.267   9.2615   60.966   5.8058   59.871   6.0044 1.095493 8.352234 
1 1 1   17   -4   13 o   21.796   6.7355   6.8563   4.2215   11.568   5.8637   1.7868   6.0826   27.653   7.7880   18.016   7.5867 9.637136 10.87249 
1 1 1   17   -4   14 o   39.103   5.1438   21.428   5.1254   18.992   7.0000   24.242   7.5252   35.296   7.8017   40.255   7.4320 -4.958775 10.77505 
1 1 1   17   -4   15 o   11.675   5.4212  -2.8472   3.9683  -3.9038   5.3340  -1.5375   5.9385   13.323   6.2192   15.455   6.9662 -2.131518 9.338431 
1 1 1   17   -4   16 o   35.222   5.4769   17.808   4.8741   14.706   6.5728   21.597   7.2650   30.397   8.1242   37.337   7.7063 -6.940638 11.19772 
1 1 1   17   -4   17 f   46.180   4.8822   30.115   5.7988   44.505   8.6312   18.276   7.8287   55.129   6.0971   33.013   8.8847 22.11592 10.77555 
1 1 1   17   -4   18 o   15.888   6.5781   2.0599   4.4588   1.9985   6.4554   2.1160   6.1660   17.826   7.6708   17.647   7.5428 0.1784668 10.75798 
1 1 1   17   -4   19 o   41.302   7.6254   27.167   7.9219   0.0000   0.0000   27.167   7.9219  ?   ?    41.302   7.6254 0.000000 7.625410 
1 1 1   17   -3    0 o   47.812   4.7308   30.644   5.8296   25.988   8.1045   35.636   8.3915   43.156   7.4609   51.070   6.4347 -7.914127 9.852475 
1 1 1   17   -3    1 o   55.023   4.3211   40.346   6.1593   52.162   9.3007   31.116   8.2200   62.143   5.7979   47.530   6.8175 14.61308 8.949542 
1 1 1   17   -3    2 o   73.529   3.9182   71.664   7.4967   63.095   10.446   80.763   10.765   68.323   5.9129   77.586   5.3455 -9.262695 7.970964 
1 1 1   17   -3    3 o  119.755   3.6330  189.346   11.362  184.664   15.910  194.219   16.231  117.598   5.1806  120.617   5.1527 -3.018372 7.306774 
1 1 1   17   -3    4 o   63.144   4.1563   53.085   6.8156   49.108   9.5062   57.291   9.7769   60.038   6.1498   65.026   5.8188 -4.988003 8.466292 
1 1 1   17   -3    5 o   44.995   4.8954   27.340   5.6596   20.197   7.5348   36.586   8.5730   37.589   7.9254   51.534   6.5157 -13.94530 10.25987 
1 1 1   17   -3    8 o   66.058   3.9759   58.255   6.8269   61.971   10.050   55.072   9.3025   67.342   5.7704   63.508   5.6685 3.833740 8.088840 
1 1 1   17   -3    9 o   57.712   4.1047   44.647   6.1461   44.803   8.6286   44.487   8.7566   57.055   5.8750   56.793   5.9946 0.2624092 8.393478 
1 1 1   17   -3   10 o   37.071   5.3258   18.989   5.0079   19.563   6.8929   18.347   7.2882   36.757   7.4362   35.290   8.0820 1.466610 10.98249 
1 1 1   17   -3   11 o   60.499   4.1903   49.304   6.5797   52.160   9.2733   46.407   9.3373   61.362   5.8580   57.590   6.3118 3.772537 8.611356 
1 1 1   17   -3   12 o   55.038   4.1408   40.954   5.9082   34.452   7.7176   50.160   9.1829   49.473   6.1027   59.904   5.9485 -10.43052 8.522220 
1 1 1   17   -3   13 o   64.626   3.9650   56.391   6.6595   62.896   9.4254   49.907   9.4106   67.338   5.4053   59.429   6.1526 7.909454 8.189726 
1 1 1   17   -3   14 o   25.346   6.6465   9.5139   4.4536   9.0917   6.1958   9.9654   6.4062   24.694   8.2144   25.653   8.3441 -0.9588165 11.70905 
1 1 1   17   -3   15 o   18.589   6.7372   4.4949   4.2133   7.4276   5.8593   1.3549   6.0629   22.684   7.9763   17.492   7.4781 5.191511 10.93355 
1 1 1   17   -3   16 o   29.195   6.2278   12.623   4.6035   13.795   6.3755   11.346   6.6542   29.530   8.0474   26.708   8.4862 2.822063 11.69514 
1 1 1   17   -3   17 o   45.899   4.7968   29.636   5.6648   32.246   8.0401   27.063   7.9828   46.270   6.8616   41.714   7.6081 4.555992 10.24529 
1 1 1   17   -3   18 o   37.924   5.5003   20.928   5.2885   24.331   7.5519   17.653   7.4083   39.191   7.6533   32.421   8.6063 6.770042 11.51698 
1 1 1   17   -3   19 o   43.427   7.4517   29.672   8.1468   29.672   8.1468   0.0000   0.0000   43.427   7.4517  ?   ?  0.000000 7.451716 
1 1 1   17   -2    0 o   53.188   4.4014   37.705   6.0588   39.832   8.7774   35.769   8.3736   54.112   6.3309   51.220   6.3998 2.892612 9.002054 
1 1 1   17   -2    1 o   83.439   3.7939   91.878   8.2671   93.341   11.942   90.531   11.456   83.444   5.5113   82.229   5.3639 1.214241 7.690651 
1 1 1   17   -2    2 o   68.245   3.9242   61.726   6.9644   67.696   10.132   56.379   9.5888   70.986   5.5086   64.666   5.7376 6.319679 7.953856 
1 1 1   17   -2    3 o  127.501   3.6289  214.511   12.083  214.703   17.191  214.324   16.988  126.868   5.1887  126.785   5.1307 0.8232117E-01 7.296979 
1 1 1   17   -2    4 o   23.358   6.9482   7.5415   4.5513   2.7868   6.1760   13.193   6.7330   19.557   7.8745   30.396   8.2644 -10.83966 11.41526 
1 1 1   17   -2    5 o   67.735   3.8516   60.914   6.7851   62.894   9.5304   58.878   9.6620   68.301   5.3867   65.962   5.6638 2.338989 7.816406 
1 1 1   17   -2    6 o   44.990   6.1870   27.889   7.0769   25.406   8.3965   33.977   13.150   42.235   7.9031   47.510   10.838 -5.275127 13.41361 
1 1 1   17   -2    8 o   42.023   4.8269   23.965   5.2010   25.034   7.4014   22.923   7.3102   42.148   6.9676   40.183   7.2321 1.965244 10.04248 
1 1 1   17   -2    9 o  115.892   3.6249  178.279   10.971  180.560   15.552  176.019   15.479  115.677   5.1479  114.182   5.1910 1.494720 7.310789 
1 1 1   17   -2   10 o   14.912   6.1485   1.1879   3.8730   1.6946   5.3612   0.6348   5.6011   17.413   7.2115   16.888   7.2029 0.5242176 10.19252 
1 1 1   17   -2   11 o   31.795   5.6676   14.194   4.5334   15.119   6.1905   13.124   6.6572   32.112   7.5149   29.696   8.2753 2.416142 11.17832 
1 1 1   17   -2   12 o   68.012   3.9704   62.233   7.0214   66.566   9.8060   57.674   10.058   69.464   5.4493   64.222   6.0692 5.242096 8.156545 
1 1 1   17   -2   13 o   50.571   4.4216   34.871   5.7808   30.168   7.5407   41.575   9.0028   45.930   6.4656   53.987   6.5174 -8.056934 9.180438 
1 1 1   17   -2   14 o   35.277   5.0926   17.432   4.5558   18.694   6.4265   16.157   6.4595   35.456   7.1865   32.623   7.7049 2.833241 10.53620 
1 1 1   17   -2   15 o   19.484   6.7322   5.2320   4.1653   8.9092   5.6575   0.8794   6.1552   24.305   7.8357   17.280   7.4630 7.025005 10.82106 
1 1 1   17   -2   16 o   65.487   4.1197   58.663   7.0096   64.365   9.9974   53.149   9.8307   67.198   5.7523   60.519   6.3131 6.679855 8.540753 
1 1 1   17   -2   17 o   17.918   6.7033   4.1083   4.2269   1.1574   5.4577   8.5316   6.6820   16.419   7.0591   23.567   8.4931 -7.148132 11.04372 
1 1 1   17   -2   18 o   11.240   5.3126  -3.8025   4.1090   2.8431   5.5135 -12.1042   6.1624   17.652   7.3121   11.301   5.5958 6.350337 9.207588 
1 1 1   17   -2   19 o   49.804   4.8137   35.169   6.1829   46.666   9.4138   26.447   8.1993   55.590   6.6143   40.417   8.0510 15.17246 10.41958 
1 1 1   17   -1    0 o   70.533   3.9580   65.873   7.2610   73.688   10.538   58.809   10.019   74.155   5.4803   66.076   5.8673 8.079247 8.028586 
1 1 1   17   -1    1 o   50.283   4.4189   33.722   5.7438   31.513   7.7128   36.473   8.6064   48.076   6.2943   51.701   6.5192 -3.624821 9.061872 
1 1 1   17   -1    2 o   65.532   3.9798   56.933   6.7788   46.482   9.2718   68.935   9.9359   58.554   6.1555   71.720   5.3432 -13.16558 8.151085 
1 1 1   17   -1    3 o   50.003   4.4641   33.404   5.7681   35.448   8.1642   31.367   8.1504   50.985   6.2634   47.764   6.7199 3.220814 9.186238 
1 1 1   17   -1    4 o   93.623   3.6672  115.729   8.9662  116.112   12.564  115.331   12.799   93.132   5.1865   92.765   5.3053 0.3668671 7.419308 
1 1 1   17   -1    5 o   62.711   3.9306   52.259   6.4047   46.331   8.6036   59.627   9.5920   58.464   5.7078   66.438   5.5801 -7.973892 7.982277 
1 1 1   17   -1    6 o   58.917   4.2270   46.345   6.4606   46.395   9.0865   46.294   9.1877   58.287   6.0579   58.189   6.1387 0.9806442E-01 8.624507 
1 1 1   17   -1    8 o   33.638   5.4189   15.615   4.5986   18.138   6.4503   13.006   6.5578   35.682   7.1708   29.921   8.1649 5.761570 10.86674 
1 1 1   17   -1    9 o   47.610   4.5046   30.593   5.5343   37.574   8.1097   24.509   7.5714   52.159   6.0669   41.495   7.2508 10.66404 9.454191 
1 1 1   17   -1   10 o   14.997   6.1689   1.2474   3.8873   6.4462   5.8056  -2.9773   5.2336   22.324   7.9301   13.976   6.3933 8.348341 10.18633 
1 1 1   17   -1   11 o   41.188   4.8426   23.208   5.1094   22.076   6.9084   24.574   7.5914   39.230   6.9998   41.281   7.3092 -2.050392 10.12038 
1 1 1   17   -1   12 o   77.660   3.7905   80.692   7.6875   75.151   10.260   87.784   11.608   73.904   5.3523   79.701   5.6127 -5.796913 7.755619 
1 1 1   17   -1   13 o   31.655   5.8700   14.301   4.6739   12.433   6.5303   16.263   6.6926   28.586   8.2740   32.820   7.9029 -4.234449 11.44180 
1 1 1   17   -1   14 o   51.046   4.4682   35.695   5.8966   41.788   8.5178   30.088   8.1710   54.198   6.1255   45.239   7.1541 8.958656 9.418161 
1 1 1   17   -1   15 o   74.807   3.8354   75.748   7.4677   68.128   10.210   84.513   10.950   69.495   5.6754   77.677   5.4323 -8.181625 7.856236 
1 1 1   17   -1   16 o   50.614   4.6464   35.564   6.0731   37.879   8.6247   33.287   8.5530   50.731   6.6717   47.119   7.1774 3.612217 9.799320 
1 1 1   17   -1   17 o   40.074   5.0984   22.841   5.2148   14.624   6.6042   36.449   8.4988   30.047   8.1914   49.334   6.7754 -19.28723 10.63038 
1 1 1   17   -1   18 o   84.460   3.9484   97.819   8.7090  105.879   12.781   90.833   11.899   85.468   5.7599   79.087   5.8016 6.381027 8.175246 
1 1 1   17   -1   19 o   38.084   5.7134   21.315   5.5071   16.577   7.6775   26.335   7.9040   30.983   8.9724   40.662   7.7257 -9.679054 11.84019 
1 1 1   17    0    0 o  100.132   3.5193  132.038   9.2029  124.447   12.671  140.513   13.389   96.659   5.0370  102.858   4.9843 -6.199440 7.086261 
1 1 1   17    0    1 o   53.400   4.2023   37.922   5.8129   35.253   8.1209   40.728   8.3243   50.917   6.2377   54.886   5.9002 -3.968933 8.586106 
1 1 1   17    0    2 o  134.571   3.5638  238.661   12.524  253.355   18.345  225.834   17.141  137.992   5.0906  130.308   5.0369 7.684845 7.161328 
1 1 1   17    0    3 o   72.654   3.7784   69.868   7.1443   57.398   9.5273   85.888   10.799   65.277   5.6443   80.116   5.1893 -14.83978 7.667262 
1 1 1   17    0    4 o   16.373   6.4699   2.1373   4.0918   4.2106   5.5485  -0.3346   6.0585   20.185   7.6521   17.070   7.3880 3.115009 10.63664 
1 1 1   17    0    5 f  137.002   5.1147  250.844   18.300   0.0000   0.0000  250.844   18.300  ?   ?   137.002   5.1147 0.000000 5.114733 
1 1 1   17    0    6 o   51.693   5.2140   36.153   6.9426   34.986   8.2388   39.013   12.894   50.405   6.4034   51.554   9.9376 -1.148731 11.82193 
1 1 1   17    0    8 o  105.131   3.6350  146.509   9.9799  148.094   14.106  144.919   14.122  104.912   5.1485  103.611   5.2360 1.301529 7.343171 
1 1 1   17    0    9 o   49.828   4.3954   33.436   5.6609   40.497   8.2283   27.089   7.8003   54.249   5.9032   43.757   7.0669 10.49247 9.208083 
1 1 1   17    0   10 o   48.449   4.4344   31.713   5.5485   30.741   7.5458   32.857   8.1868   46.908   6.3207   48.352   6.6601 -1.444546 9.181994 
1 1 1   17    0   11 o   23.446   7.0019   7.8662   4.6153   11.469   6.4509   4.0881   6.6059   27.866   8.2682   20.636   8.1997 7.229136 11.64466 
1 1 1   17    0   12 o   53.399   4.2096   38.587   5.8227   34.190   7.9480   43.680   8.5546   49.174   6.3366   55.894   5.9521 -6.720119 8.693664 
1 1 1   17    0   13 o   38.560   5.0448   20.652   4.9583   22.717   6.9005   18.449   7.1294   39.488   6.9450   34.936   7.9882 4.552311 10.58504 
1 1 1   17    0   14 o   82.868   3.7567   92.375   8.1299   85.943   10.992  100.142   12.079   78.573   5.3896   84.744   5.4875 -6.170746 7.691586 
1 1 1   17    0   15 o   49.360   4.5466   33.584   5.7950   26.254   7.6980   43.170   8.8034   41.914   7.2979   54.789   6.2654 -12.87488 9.618443 
1 1 1   17    0   16 o   68.153   3.9802   63.358   7.0532   66.771   9.9362   59.891   10.014   68.572   5.5974   64.533   6.0111 4.039200 8.213626 
1 1 1   17    0   17 f   44.161   4.8197   27.466   5.4682   29.273   7.7853   25.706   7.6822   43.933   7.0222   40.735   7.4977 3.197647 10.27262 
1 1 1   17    0   18 o   61.619   6.3285   56.302   10.039   0.0000   0.0000   56.302   10.039  ?   ?    61.619   6.3285 0.000000 6.328528 
1 1 1   17    1    0 o  131.063   3.5251  226.222   12.066  225.103   17.063  227.341   17.064  130.171   5.0193  130.828   4.9944 -0.6565704 7.080812 
1 1 1   17    1    1 o   91.915   3.5636  111.310   8.5540  105.615   11.914  117.368   12.289   88.963   5.1500   93.841   5.0330 -4.878716 7.200930 
1 1 1   17    1    2 o   79.301   3.7024   82.946   7.6675   87.215   11.231   79.219   10.494   80.708   5.3588   76.941   5.2539 3.767395 7.504734 
1 1 1   17    1    3 o   51.143   4.2736   34.872   5.6556   35.935   8.0262   33.825   7.9705   51.389   6.0997   49.782   6.2699 1.607239 8.747480 
1 1 1   17    1    4 f  103.879   3.5593  142.406   9.6559  155.042   14.269  131.733   13.114  107.807   5.0684   99.249   5.0768 8.557663 7.173692 
1 1 1   17    1    5 o   23.698   6.6520   7.8538   4.2853   4.2432   5.7579   12.337   6.4159   20.367   7.7775   29.381   8.1004 -9.014624 11.22964 
1 1 1   17    1    8 o   77.232   3.6989   79.128   7.4604   82.793   10.718   75.683   10.391   78.207   5.2785   74.718   5.3610 3.489113 7.523476 
1 1 1   17    1    9 f   71.400   3.8383   67.985   7.1307   63.148   9.8295   73.358   10.360   68.020   5.5828   73.419   5.4420 -5.399643 7.796307 
1 1 1   17    1   10 o   14.806   6.0609   1.3033   3.7300   1.9629   4.9880   0.4666   5.6179   17.168   7.0163   16.777   7.1860 0.3909378 10.04324 
1 1 1   17    1   11 o   14.577   5.9842   1.2452   3.6491   4.4050   5.1827  -1.8612   5.1388   19.631   7.4068   14.437   6.4965 5.193871 9.852128 
1 1 1   17    1   12 o   31.322   6.0334   14.010   4.7561   16.598   6.8913   11.657   6.5724   33.224   8.0313   27.842   8.3650 5.381540 11.59630 
1 1 1   17    1   13 o   28.765   6.3140   12.030   4.6130   8.7895   6.2426   15.929   6.8468   24.532   8.2463   32.309   8.1233 -7.776726 11.57538 
1 1 1   17    1   14 o   19.682   6.8911   5.2498   4.3712   7.0197   6.3751   3.6795   6.0050   22.612   8.2732   19.338   7.7723 3.274065 11.35140 
1 1 1   17    1   15 o   15.018   6.1716   1.5676   3.8860  -0.2093   5.0258   4.2092   6.1277   15.106   6.6301   19.768   7.8839 -4.662013 10.30116 
1 1 1   17    1   16 o   25.013   6.7771   9.5086   4.5370   11.223   6.1939   7.5236   6.6645   26.593   8.1488   22.794   8.4388 3.799204 11.73099 
1 1 1   17    1   17 o   38.906   5.5498   21.907   5.4791   27.372   7.8855   16.805   7.6185   42.036   7.4562   31.651   8.8643 10.38537 11.58318 
1 1 1   17    1   18 o   30.032   6.6032   13.805   5.0379   12.364   7.2384   15.159   7.0161   27.059   8.8729   30.101   8.5335 -3.041723 12.31055 
1 1 1   17    2    0 o  136.872   3.5291  246.770   12.614  233.970   17.474  260.700   18.229  132.674   5.0434  140.077   4.9830 -7.403214 7.089846 
1 1 1   17    2    1 o   32.568   5.6394   14.547   4.6227   16.239   6.5443   12.863   6.5306   33.943   7.5750   30.148   8.1151 3.794359 11.10116 
1 1 1   17    2    2 o   31.815   5.7431   13.935   4.5962   14.117   6.3553   13.735   6.6551   31.561   7.7641   31.090   8.1113 0.4702110 11.22825 
1 1 1   17    2    3 o   42.116   4.7267   23.858   5.1090   24.827   7.2672   22.912   7.1839   42.346   6.8017   40.567   7.0361 1.779293 9.786243 
1 1 1   17    2    4 o   26.029   6.3248   9.5068   4.2570   15.828   6.1628   3.7378   5.8874   33.462   7.2610   20.052   7.8091 13.40948 10.66326 
1 1 1   17    2    5 o   55.745   4.2102   41.484   6.0840   37.272   8.4212   46.084   8.7995   52.109   6.3174   58.193   5.8703 -6.084713 8.623852 
1 1 1   17    2    8 o   24.069   6.8504   8.2134   4.5121   7.9435   6.2204   8.5131   6.5549   24.233   8.2312   24.971   8.4498 -0.7381573 11.79628 
1 1 1   17    2    9 o   64.344   3.9702   55.370   6.6388   48.975   9.0383   62.863   9.7833   59.663   5.8771   67.822   5.5729 -8.159309 8.099242 
1 1 1   17    2   10 o   43.947   4.7054   26.287   5.3165   25.254   7.1686   27.549   7.9254   42.204   6.7302   43.899   7.1599 -1.695152 9.826508 
1 1 1   17    2   11 o   45.966   4.5025   28.748   5.3354   25.816   7.2949   32.120   7.8237   42.470   6.8072   47.655   6.4524 -5.185482 9.379301 
1 1 1   17    2   12 o   41.365   4.8135   23.552   5.1025   19.318   6.8429   28.855   7.6577   36.135   7.4971   44.813   6.7530 -8.678761 10.09009 
1 1 1   17    2   13 o   56.186   4.1904   42.897   6.1044   45.802   8.6662   40.036   8.6000   57.004   5.9071   52.972   6.3428 4.032131 8.667500 
1 1 1   17    2   14 o   58.604   4.1401   46.768   6.2955   41.660   8.5221   52.904   9.3403   53.983   6.1550   61.074   5.9310 -7.090641 8.547560 
1 1 1   17    2   15 o   38.337   5.2682   20.804   5.1350   15.399   6.8473   27.752   7.7627   31.213   8.2684   43.088   7.1493 -11.87482 10.93066 
1 1 1   17    2   16 o   14.895   6.3914   0.7123   4.4587  -4.3519   6.1271   6.4125   6.5005   14.106   6.6110   21.641   8.2638 -7.534613 10.58282 
1 1 1   17    2   17 o   49.068   4.7359   33.874   5.9933   32.628   8.3566   35.194   8.6002   46.143   7.1673   48.040   7.0662 -1.897167 10.06485 
1 1 1   17    2   18 o   13.758   6.0399  -0.0551   4.1735   2.6146   6.1604  -2.3199   5.6740   18.039   7.6178   14.374   6.6054 3.664809 10.08274 
1 1 1   17    3    0 o   53.566   4.1407   38.158   5.7475   36.635   7.9077   39.864   8.3680   51.987   5.9307   54.230   6.0097 -2.242702 8.443312 
1 1 1   17    3    1 o   80.123   3.5877   84.652   7.5070   88.977   10.826   80.647   10.419   81.586   5.1066   77.637   5.1684 3.949448 7.265642 
1 1 1   17    3    2 o   46.570   4.4483   29.018   5.3442   25.172   7.1982   33.743   7.9772   42.692   6.6749   49.693   6.2877 -7.001225 9.169996 
1 1 1   17    3    3 o   52.209   4.2121   36.359   5.6941   38.443   7.9717   34.189   8.1362   53.195   5.8341   49.938   6.3849 3.256397 8.648901 
1 1 1   17    3    4 o   89.108   3.5741  104.914   8.3172  103.506   11.620  106.393   11.910   87.844   5.0871   89.038   5.1438 -1.193840 7.234460 
1 1 1   17    3    5 o  123.273   3.5577  200.938   11.453  194.531   15.856  207.928   16.561  120.537   5.0372  124.586   5.0902 -4.048744 7.161246 
1 1 1   17    3    7 o  105.619   3.5486  147.783   9.7880  132.519   13.243  166.161   14.531   99.122   5.1335  111.209   5.0034 -12.08681 7.168466 
1 1 1   17    3    8 o  101.364   3.5247  136.231   9.3303  135.009   13.056  137.507   13.339  100.146   4.9921  100.901   5.0783 -0.7554626 7.121050 
1 1 1   17    3    9 o   45.062   4.5165   27.502   5.2436   29.262   7.2141   25.531   7.6349   45.806   6.1890   42.289   7.1693 3.517197 9.471156 
1 1 1   17    3   10 o   30.787   5.9193   13.411   4.5863   11.327   6.0354   16.260   7.0555   27.721   7.9342   33.026   8.2145 -5.304617 11.42056 
1 1 1   17    3   11 o   72.279   3.7741   70.064   7.0992   62.996   9.4594   79.178   10.742   67.596   5.4037   75.780   5.4646 -8.183159 7.685216 
1 1 1   17    3   12 o   38.114   5.2726   20.286   5.1075   21.548   7.1536   18.975   7.2947   38.157   7.4461   35.403   8.0695 2.754375 10.97999 
1 1 1   17    3   13 o   56.191   4.0252   42.841   5.8675   40.077   8.1302   45.846   8.4765   53.176   5.9568   57.042   5.7696 -3.865349 8.292869 
1 1 1   17    3   14 o   45.478   4.8270   28.717   5.6452   20.001   7.4327   40.600   8.6784   35.963   8.1076   53.047   6.3933 -17.08384 10.32507 
1 1 1   17    3   15 o   29.597   6.5853   13.118   4.9587   9.0549   6.6024   18.376   7.5106   24.350   8.4723   33.865   8.5042 -9.515720 12.00417 
1 1 1   17    3   16 o   29.899   8.8708   14.901   7.4258   0.0000   0.0000   14.901   7.4258  ?   ?    29.899   8.8708 0.000000 8.870777 
1 1 1   17    3   17 o   48.481   4.8563   33.225   6.0659   29.022   8.2637   38.136   8.9321   43.017   7.6356   50.016   7.0327 -6.998566 10.38081 
1 1 1   17    4    0 o   50.496   4.2420   33.996   5.5422   29.159   7.4613   39.950   8.2777   46.133   6.3625   54.266   5.9380 -8.132900 8.702912 
1 1 1   17    4    1 o  143.280   3.5239  270.813   13.186  272.214   18.654  269.415   18.641  142.917   4.9979  142.167   5.0207 0.7497406 7.084263 
1 1 1   17    4    2 o   67.741   3.7236   60.822   6.5621   50.360   8.8968   73.305   9.7179   61.020   5.6470   73.941   5.0631 -12.92126 7.584448 
1 1 1   17    4    3 o   94.825   3.5170  118.767   8.7096  114.373   11.977  123.699   12.689   92.401   4.9816   96.059   5.0760 -3.657280 7.112154 
1 1 1   17    4    4 o   56.593   4.0675   42.715   5.9714   40.418   8.1072   45.438   8.8285   54.462   5.7888   57.715   5.9424 -3.252808 8.295931 
1 1 1   17    4    6 o   47.838   9.6140   33.877   11.594   0.0000   0.0000   33.877   11.594  ?   ?    47.838   9.6140 0.000000 9.614023 
1 1 1   17    4    7 o   83.599   3.6606   92.742   7.9917  101.719   11.484   84.312   11.128   86.771   5.0902   78.783   5.4422 7.988274 7.451682 
1 1 1   17    4    8 o  103.299   3.5730  141.692   9.6389  136.927   13.282  146.995   14.010  100.587   5.0724  104.288   5.1443 -3.700562 7.224464 
1 1 1   17    4    9 o   77.012   3.7629   79.041   7.5679   77.239   10.476   81.008   10.945   75.179   5.3710   76.928   5.4840 -1.748390 7.676078 
1 1 1   17    4   10 o  101.832   3.6020  138.308   9.5791  139.090   13.460  137.505   13.636  100.929   5.1233  100.263   5.2258 0.6663055 7.318268 
1 1 1   17    4   11 o   54.944   4.1269   40.848   5.8783   40.072   7.9701   41.772   8.7048   53.531   5.7937   54.385   6.2421 -0.8539772 8.516465 
1 1 1   17    4   12 o   32.943   5.4669   15.347   4.5383   11.736   6.0772   19.900   6.8238   27.787   7.9642   36.571   7.3990 -8.783968 10.87074 
1 1 1   17    4   13 o   28.643   6.2984   12.028   4.5830   13.125   6.3988   10.873   6.5673   29.115   8.1130   26.574   8.4292 2.541639 11.69929 
1 1 1   17    4   14 o   17.977   6.6581   4.0467   4.1494   5.5773   6.0919   2.7219   5.6674   20.912   7.9965   18.081   7.4443 2.831671 10.92532 
1 1 1   17    4   15 o   32.108   6.4687   15.407   5.2365   19.379   7.4070   11.438   7.4041   34.806   8.2708   26.558   8.9805 8.248735 12.20886 
1 1 1   17    4   16 o   53.335   4.5200   39.701   6.2366   47.467   9.2910   33.332   8.4139   56.614   6.3963   46.727   7.1200 9.886391 9.571177 
1 1 1   17    4   17 o   23.492   7.2560   8.6510   4.8999   8.5166   7.1239   8.7717   6.7501   23.405   8.7130   23.581   8.5304 -0.1756096 12.19362 
1 1 1   17    5    0 o   17.945   6.4983   3.7009   3.9186   1.6502   5.1258   6.5852   6.0790   17.296   7.0955   22.984   8.1200 -5.688173 10.78333 
1 1 1   17    5    1 o   67.432   3.7908   60.333   6.6485   61.228   9.3673   59.425   9.4379   67.401   5.3662   66.345   5.4967 1.056122 7.681749 
1 1 1   17    5    2 o   96.047   3.5260  121.888   8.8441  123.505   12.544  120.291   12.471   95.982   5.0218   94.702   5.0610 1.279289 7.129651 
1 1 1   17    5    3 f  128.075   3.5177  216.858   11.766  202.109   15.931  234.555   17.451  122.896   4.9639  132.337   5.0495 -9.442032 7.080792 
1 1 1   17    5    4 o   68.418   7.0229   64.872   12.370   64.872   12.370   0.0000   0.0000   68.418   7.0229  ?   ?  0.000000 7.022935 
1 1 1   17    5    6 o   60.592   3.9254   49.024   6.1781   48.638   8.7212   49.412   8.7530   59.649   5.6666   60.138   5.6391 -0.4890022 7.994413 
1 1 1   17    5    7 f   52.942   4.1953   37.657   5.7529   38.774   7.9432   36.425   8.3431   53.051   5.8294   51.140   6.3862 1.911423 8.646730 
1 1 1   17    5    8 o   67.120   3.7919   60.210   6.6195   64.519   9.3751   55.926   9.3477   68.773   5.2598   63.782   5.6710 4.990524 7.734738 
1 1 1   17    5    9 o   14.123   5.8961   0.8421   3.6251  -2.5803   4.9512   4.7967   5.3223   13.689   6.2452   20.128   7.5236 -6.439317 9.777870 
1 1 1   17    5   10 o   74.464   3.8259   74.454   7.4148   74.840   10.481   74.067   10.492   73.599   5.4923   73.188   5.5300 0.4104309 7.794041 
1 1 1   17    5   11 o   37.346   5.1201   19.439   4.8621   15.302   6.5315   24.580   7.2816   31.772   7.9041   41.016   7.0522 -9.243917 10.59289 
1 1 1   17    5   12 o   47.197   4.3442   30.494   5.2944   27.752   7.3951   33.376   7.5831   43.677   6.6970   48.333   6.1468 -4.656105 9.090259 
1 1 1   17    5   13 o   42.617   4.8446   25.282   5.2959   23.018   7.2251   27.910   7.7854   39.154   7.3356   43.353   7.1240 -4.198856 10.22558 
1 1 1   17    5   14 o   20.276   6.8909   5.8997   4.3596  -0.2838   5.6479   15.015   6.8575   15.770   6.9706   30.616   8.3472 -14.84557 10.87500 
1 1 1   17    5   15 o   45.627   5.0245   29.468   5.8878   30.820   8.3068   28.102   8.3465   44.830   7.3501   42.356   7.8343 2.474449 10.74241 
1 1 1   17    5   16 o   30.099   6.8609   13.986   5.2731   23.873   7.7641   5.5213   7.1841   38.651   7.9571   21.002   8.4801 17.64895 11.62872 
1 1 1   17    6    0 o   39.935   4.5424   21.495   4.6531   24.338   6.5571   18.612   6.6040   42.015   6.1589   36.286   7.2229 5.728603 9.492288 
1 1 1   17    6    1 o  102.093   3.5158  137.781   9.3737  130.702   12.942  145.591   13.595   98.684   5.0387  104.302   4.9909 -5.617798 7.092072 
1 1 1   17    6    2 o   30.551   5.4882   12.914   4.2178   9.0216   5.7741   17.367   6.1759   25.396   7.8821   35.047   6.9929 -9.651051 10.53696 
1 1 1   17    6    3 o   47.592   4.4118   30.443   5.4210   25.211   7.4373   36.374   7.9182   42.367   6.9640   51.471   6.0035 -9.104813 9.194569 
1 1 1   17    6    5 o   71.329   3.7146   67.725   6.8956   66.573   9.6010   68.952   9.9101   70.041   5.2879   71.249   5.3655 -1.207535 7.533276 
1 1 1   17    6    6 o   74.037   3.7258   73.055   7.1808   67.646   9.9412   78.957   10.384   70.429   5.4473   76.232   5.2477 -5.802917 7.563848 
1 1 1   17    6    7 f   91.798   3.6131  112.080   8.6618  109.024   12.092  115.300   12.414   89.539   5.1934   92.095   5.1826 -2.555626 7.336920 
1 1 1   17    6    8 o   51.817   4.1893   36.249   5.6205   33.288   7.6343   39.754   8.3053   48.745   6.1329   53.358   6.0681 -4.613327 8.627552 
1 1 1   17    6    9 o   40.498   4.7338   22.516   4.9121   23.485   6.9216   21.533   6.9721   40.383   6.8051   38.418   7.2142 1.965424 9.917341 
1 1 1   17    6   10 o   57.520   4.0302   44.748   6.0157   43.661   8.2355   45.992   8.8082   55.852   5.7272   57.160   5.9897 -1.308434 8.287181 
1 1 1   17    6   11 o   24.513   6.6203   8.8713   4.3377   11.091   6.2722   6.8367   6.0054   26.929   8.1900   22.308   8.0497 4.621443 11.48362 
1 1 1   17    6   12 o   61.560   4.0932   51.573   6.5430   53.553   9.1354   49.488   9.3756   61.554   5.7496   58.799   6.1991 2.755123 8.454956 
1 1 1   17    6   13 o   17.722   6.8642   3.5563   4.5296   1.6325   5.8364   6.4700   7.1827   17.363   7.3777   22.237   8.6351 -4.873594 11.35765 
1 1 1   17    6   14 o   29.058   6.6843   12.823   4.9667   11.920   6.9594   13.760   7.0905   27.027   8.6883   28.918   8.6884 -1.890984 12.28718 
1 1 1   17    6   15 o   71.647   6.0533   75.024   11.220   0.0000   0.0000   75.024   11.220  ?   ?    71.647   6.0533 0.000000 6.053302 
1 1 1   17    6   16 o   19.855   7.1857   5.6554   4.7905   9.1223   7.0502   2.6818   6.5293   23.907   8.7073   18.401   7.8105 5.506533 11.69704 
1 1 1   17    7    0 o   88.002   4.1305  102.945   9.4927   94.625   14.597  109.042   12.496   82.889   6.8034   89.891   5.3471 -7.002861 8.653184 
1 1 1   17    7    1 o   54.379   4.1257   39.544   5.8152   48.810   8.3970   31.003   8.0613   59.961   5.4210   47.168   6.7356 12.79321 8.646091 
1 1 1   17    7    2 o   46.659   4.4080   29.296   5.3076   25.712   7.3301   33.247   7.6953   42.825   6.7800   49.086   6.1372 -6.261177 9.145162 
1 1 1   17    7    4 o   50.464   4.2882   34.247   5.5978   32.836   7.8744   35.689   7.9593   48.581   6.3593   50.784   6.1250 -2.203262 8.829329 
1 1 1   17    7    5 o   9.4272   4.5380  -4.7851   3.2980  -6.6777   4.4118  -2.3878   4.9652   10.730   5.1856   13.901   6.3077 -3.170979 8.165671 
1 1 1   17    7    6 o   36.857   4.8397   18.618   4.5457   22.148   6.4893   15.218   6.3696   39.562   6.5073   32.204   7.6814 7.358208 10.06724 
1 1 1   17    7    7 o  101.967   3.5312  138.493   9.4033  162.172   14.151  119.768   12.584  109.300   4.9575   93.656   5.1648 15.64478 7.159048 
1 1 1   17    7    8 o   19.103   6.4471   4.9089   3.8158   7.0111   5.2521   2.5587   5.5531   22.413   7.5637   18.178   7.4130 4.235167 10.59070 
1 1 1   17    7    9 o   21.639   6.5486   6.7365   4.0173   13.325   5.7015   0.2402   5.6614   29.885   7.3551   16.440   7.1287 13.44500 10.24283 
1 1 1   17    7   10 o   18.222   6.5855   4.2223   4.0216   9.0586   5.4240  -1.6826   5.9933   24.637   7.6382   15.569   7.0099 9.067237 10.36732 
1 1 1   17    7   11 o   21.459   6.6708   6.7051   4.1339   5.7875   5.3445   8.0718   6.5224   20.800   7.5803   23.634   8.4043 -2.834301 11.31783 
1 1 1   17    7   12 o   17.364   6.5788   3.5701   4.0995   3.3868   5.5504   3.7902   6.0811   18.507   7.4604   19.309   7.8001 -0.8019142 10.79344 
1 1 1   17    7   13 f   10.896   5.1832  -4.3421   4.0331   3.8098   5.8375 -11.7873   5.5787   18.950   7.6468   10.647   5.2811 8.303238 9.293206 
1 1 1   17    7   14 f   54.859   4.5256   42.005   6.4258   45.756   9.3242   38.612   8.8679   55.385   6.5750   50.534   6.8999 4.850742 9.530964 
1 1 1   17    7   15 o   29.352   6.8313   13.330   5.1382   6.8955   6.8515   21.600   7.7676   21.913   8.4548   36.286   8.3679 -14.37282 11.89561 
1 1 1   17    8    0 o   55.129   4.5024   40.877   6.4255   42.134   7.9839   38.566   10.826   55.552   5.5787   51.813   8.2794 3.738544 9.983505 
1 1 1   17    8    1 o   71.702   3.6876   68.405   6.8817   69.648   9.7792   67.186   9.6858   71.671   5.2615   70.362   5.3102 1.308418 7.475435 
1 1 1   17    8    4 o   24.693   6.1781   8.6999   3.9742   0.7048   4.8581   24.874   6.9099   15.917   6.7456   42.010   6.5088 -26.09338 9.373760 
1 1 1   17    8    5 o   46.360   4.3385   29.093   5.1916   37.218   7.3605   21.050   7.3236   51.955   5.5089   37.955   7.6528 13.99966 9.429349 
1 1 1   17    8    6 o   26.282   6.0849   9.9181   4.0941   11.690   5.6496   7.9592   5.9411   28.113   7.5399   23.786   8.0445 4.326704 11.02559 
1 1 1   17    8    7 o   61.908   3.9558   51.638   6.3621   48.951   8.8057   54.573   9.2020   59.260   5.7629   62.645   5.6866 -3.385586 8.096209 
1 1 1   17    8    8 o   45.147   4.6244   27.973   5.3753   26.899   7.3794   29.188   7.8456   43.115   6.7774   44.854   6.9205 -1.738754 9.686395 
1 1 1   17    8    9 o   78.403   3.6791   82.577   7.5331   86.437   10.706   78.792   10.601   78.960   5.2214   75.194   5.4353 3.766953 7.536939 
1 1 1   17    8   10 o   31.907   5.9050   14.697   4.7391   6.8941   6.2138   25.546   7.3272   22.354   8.1695   41.594   6.9936 -19.23986 10.75414 
1 1 1   17    8   11 o   26.830   6.6754   10.812   4.6582   15.497   6.5694   6.0743   6.6062   31.464   7.9824   21.621   8.3130 9.842672 11.52498 
1 1 1   17    8   12 o   14.983   6.1765   1.6252   3.9072  -0.2924   5.8435   3.1756   5.2545   15.942   7.0662   17.907   7.2446 -1.964583 10.12006 
1 1 1   17    8   13 o   47.511   7.2108   34.551   8.6659   0.0000   0.0000   34.551   8.6659  ?   ?    47.511   7.2108 0.000000 7.210835 
1 1 1   17    8   14 o   36.200   5.9043   19.337   5.3893   16.197   7.5275   22.639   7.7194   30.879   8.8676   37.407   8.1337 -6.528400 12.03295 
1 1 1   17    9    0 o   23.924   6.0306   8.1219   3.7667   7.0968   5.2082   9.2459   5.4540   22.767   7.5294   25.407   7.6171 -2.640358 10.71031 
1 1 1   17    9    3 f   58.818   3.9107   46.400   5.9728   40.548   7.9895   53.816   8.9928   54.143   5.7379   62.546   5.5636 -8.402809 7.992328 
1 1 1   17    9    4 o   36.096   5.0494   18.014   4.6296   25.514   6.7170   11.226   6.3897   42.517   6.2348   27.496   8.2449 15.02051 10.33691 
1 1 1   17    9    5 o   58.264   3.9650   45.730   5.9972   48.901   8.4020   42.435   8.5629   59.456   5.4727   55.009   6.0612 4.446384 8.166296 
1 1 1   17    9    6 o   32.920   5.3532   15.223   4.4441   18.050   6.1999   12.235   6.3735   35.117   7.0060   28.426   8.1586 6.690414 10.75389 
1 1 1   17    9    7 o   35.757   4.9849   17.808   4.5283   26.824   6.7790   10.543   6.0851   43.372   6.1579   26.420   8.0738 16.95225 10.15414 
1 1 1   17    9    8 o   32.242   5.5366   14.801   4.4940   16.110   6.2828   13.430   6.4308   32.634   7.5258   29.492   8.1010 3.141220 11.05733 
1 1 1   17    9    9 o   43.503   4.6466   26.187   5.1973   27.822   7.5715   24.730   7.1471   43.474   6.8995   40.920   6.9357 2.553780 9.783018 
1 1 1   17    9   10 o   60.239   4.2026   49.712   6.5699   63.345   9.8728   38.876   8.8017   66.750   5.7189   51.418   6.7152 15.33188 8.820375 
1 1 1   17    9   11 o   13.790   6.0539  -0.1961   4.1927   7.2524   5.7860  -8.4311   6.0838   22.173   7.9124   12.411   6.0202 9.761922 9.942318 
1 1 1   17    9   12 o   16.776   6.7317   2.8591   4.4967   2.5168   6.0467   3.2827   6.7258   17.962   7.5641   19.094   8.0059 -1.132360 11.01411 
1 1 1   17    9   13 o   12.217   5.6798  -2.8502   4.3776   3.3910   6.4301  -8.2415   5.9763   18.860   7.8615   12.235   5.9422 6.624691 9.854526 
1 1 1   17   10    2 o   16.385   6.2733   2.7860   3.7523   0.8189   4.9064   5.5577   5.8239   15.980   6.7761   21.232   7.8831 -5.251719 10.39516 
1 1 1   17   10    3 o   45.936   4.3842   28.708   5.1956   25.443   7.0834   32.512   7.6440   42.146   6.6567   47.970   6.2502 -5.824001 9.131050 
1 1 1   17   10    4 o   47.228   4.3984   30.394   5.3625   33.489   7.6266   27.369   7.5415   48.678   6.1356   43.539   6.8595 5.138668 9.203214 
1 1 1   17   10    5 o   28.860   6.0391   12.019   4.4054   10.985   5.9664   13.258   6.5323   26.973   7.9381   29.447   8.1943 -2.474171 11.40875 
1 1 1   17   10    6 o   73.679   5.4835   75.704   10.476   0.0000   0.0000   75.704   10.476  ?   ?    73.679   5.4835 0.000000 5.483543 
1 1 1   17   10    7 o   26.498   6.3597   10.349   4.3449   7.1080   5.6351   15.102   6.8232   22.355   7.8244   31.130   8.2574 -8.774981 11.37565 
1 1 1   17   10    8 o   16.820   6.4398   3.1813   3.9539   0.2434   5.3433   6.7369   5.8782   15.842   6.8975   21.963   7.9581 -6.120697 10.53121 
1 1 1   17   10    9 o   18.611   6.9065   4.4496   4.4692   14.916   7.0828  -2.4749   5.7609   30.413   8.5573   14.620   6.6953 15.79233 10.86528 
1 1 1   17   10   10 o   38.050   5.2513   20.690   5.0791   23.069   7.4963   18.671   6.9059   38.410   7.7406   34.357   7.8663 4.053394 11.03615 
1 1 1   17   10   11 o   48.423   4.7577   33.025   5.9389   40.387   8.9824   27.307   7.9159   51.737   6.8139   41.836   7.5218 9.900780 10.14921 
1 1 1   17   10   12 o   54.219   4.6899   41.354   6.5752   38.390   9.1067   44.582   9.5036   49.948   7.1886   54.205   6.8675 -4.257618 9.941763 
1 1 1   17   11    1 o   62.177   3.9435   52.094   6.3702   58.994   9.1883   45.709   8.8394   65.297   5.4377   57.064   6.0225 8.233273 8.114140 
1 1 1   17   11    2 o   18.247   6.9172   3.7918   4.5339   13.869   7.4120  -2.2331   5.7311   29.951   8.8570   14.970   6.7866 14.98149 11.15814 
1 1 1   17   11    3 o   16.980   6.3289   3.3649   3.7610   0.8000   5.1320   6.3405   5.5277   16.140   6.8895   21.644   7.7327 -5.504337 10.35660 
1 1 1   17   11    4 o   44.404   4.4544   27.053   5.0958   27.755   7.1474   26.326   7.2672   43.895   6.4252   42.520   6.7716 1.375175 9.334813 
1 1 1   17   11    5 o   48.280   4.3465   31.941   5.4216   41.273   7.9803   23.943   7.3884   54.029   5.7439   40.052   7.3341 13.97784 9.315632 
1 1 1   17   11    6 o   25.047   6.5686   9.3358   4.3496   12.873   6.2706   6.0557   6.0385   28.777   8.0358   21.412   8.0117 7.365873 11.34734 
1 1 1   17   11    7 o   35.038   5.3529   17.489   4.7426   20.159   7.0141   15.241   6.4370   36.213   7.6561   31.234   7.8893 4.979885 10.99351 
1 1 1   17   11    8 o   19.588   6.7723   5.4370   4.2154  -3.1774   6.0692   13.466   5.8594   14.614   6.7570   29.326   7.5915 -14.71217 10.16307 
1 1 1   17   11    9 o   11.644   5.4594  -3.3860   4.1860   0.4969   6.5255  -6.1011   5.4567   17.113   7.5316   12.362   5.9208 4.750845 9.580229 
1 1 1   17   11   10 o   36.507   6.1601   19.841   5.6640   15.697   7.8782   24.275   8.1489   30.167   9.1797   38.613   8.3261 -8.446285 12.39318 
1 1 1   17   11   11 o   26.471   6.9724   10.986   4.8870   5.9171   6.6623   16.890   7.1904   20.948   8.2627   31.766   8.5004 -10.81742 11.85451 
1 1 1   17   12    0 o   41.573   4.5748   23.765   4.8847   25.454   6.9496   22.116   6.8672   42.000   6.5497   38.822   7.0324 3.177914 9.610041 
1 1 1   17   12    1 o   18.541   6.4585   4.5715   3.8373   1.8644   5.3123   7.5252   5.5491   17.172   7.1506   22.887   7.7744 -5.715229 10.56277 
1 1 1   17   12    2 o   49.972   5.0046   34.672   6.4434   39.180   8.0778   26.787   10.684   52.491   6.0005   40.277   10.159 12.21449 11.79846 
1 1 1   17   12    3 o   17.296   6.4836   3.5497   3.9581  -0.5900   5.2689   8.9117   5.9965   15.217   6.7290   24.388   8.0798 -9.170914 10.51488 
1 1 1   17   12    4 o   12.868   5.6997  -0.7045   3.7955   1.4386   5.2951  -2.9693   5.4434   16.695   7.0571   13.995   6.4454 2.699981 9.557473 
1 1 1   17   12    5 o   16.326   6.3766   2.7964   3.9344   2.0343   5.8118   3.4411   5.3454   17.652   7.4238   18.362   7.3497 -0.7096691 10.44653 
1 1 1   17   12    6 o   40.061   5.3995   22.912   5.5052   23.805   7.8257   22.036   7.7459   39.033   7.9472   37.337   8.1708 1.695618 11.39828 
1 1 1   17   12    7 o   55.608   4.5767   43.082   6.5874   60.406   10.582   32.122   8.4169   64.067   6.4109   45.871   7.2685 18.19582 9.691788 
1 1 1   17   12    8 o   31.794   6.5124   15.320   5.2254   8.8083   7.3421   22.005   7.4385   23.784   8.8471   37.129   7.9134 -13.34548 11.86978 
1 1 1   17   12    9 o   16.273   6.6578   2.4015   4.4975  -1.6253   6.1748   6.9515   6.5638   15.371   6.9977   21.829   8.3115 -6.457862 10.86502 
1 1 1   17   12   10 o   16.925   6.8634   2.9048   4.7278   8.4012   6.7725  -2.3200   6.6031   23.108   8.5161   15.457   7.1114 7.650681 11.09490 
1 1 1   17   13    0 o   24.938   6.4557   9.2171   4.2371   8.2770   5.8758   10.236   6.1158   23.649   8.0002   25.832   8.1276 -2.182476 11.40440 
1 1 1   17   13    1 o   14.716   6.2251   0.8830   4.1249   3.5023   5.5121  -2.4506   6.2186   18.649   7.4638   15.335   6.9974 3.313315 10.23094 
1 1 1   17   13    2 o   55.739   4.3270   42.654   6.2493   43.787   9.1190   41.651   8.5811   54.873   6.4891   53.713   6.2333 1.160549 8.997949 
1 1 1   17   13    3 o   27.224   8.5384   11.818   6.7557   20.691   9.0417   0.6037   10.165   35.137   9.5870   20.635   9.2218 14.50188 13.30235 
1 1 1   17   13    4 o   43.813   4.9162   27.002   5.5281   28.963   8.1965   25.365   7.4873   43.489   7.4871   40.796   7.2955 2.693050 10.45375 
1 1 1   17   13    5 o   52.642   4.6524   38.725   6.3301   50.547   9.6872   29.916   8.3624   58.521   6.4455   43.982   7.5526 14.53910 9.929004 
1 1 1   17   13    6 o   16.899   6.7758   2.9461   4.5518   9.9188   7.3612  -1.3704   5.7918   24.791   8.9164   15.103   6.8370 9.687807 11.23597 
1 1 1   17   13    7 o   23.742   7.1782   8.8502   4.8286   8.4278   6.6962   9.3077   6.9693   23.219   8.4814   24.074   8.6740 -0.8554497 12.13145 
1 1 1   17   13    8 o   21.425   7.2050   7.0371   4.7656   6.2273   6.4673   7.9992   7.0493   21.088   8.1924   22.824   8.6318 -1.736902 11.90056 
1 1 1   17   14    0 o   40.452   5.0294   23.071   5.1984   27.480   7.5454   19.088   7.1721   42.837   6.9855   34.823   8.0480 8.014915 10.65686 
1 1 1   17   14    1 o   26.003   6.6194   10.251   4.5067   13.181   7.0497   8.2256   5.8607   28.407   8.6917   23.250   7.9883 5.156969 11.80504 
1 1 1   17   14    2 o   12.904   5.7860  -1.0246   4.0366   1.8731   6.2626  -3.0841   5.2796   17.789   7.6024   13.534   6.2734 4.254434 9.856545 
1 1 1   17   14    3 o   37.222   5.8343   20.276   5.4849   27.289   8.2700   14.768   7.3286   41.568   7.9070   29.690   8.8134 11.87798 11.84051 
1 1 1   17   14    4 o   27.679   8.0251   12.495   6.1387   2.3590   11.090   16.972   7.3708   21.462   9.6091   31.829   8.6441 -10.36713 12.92496 
1 1 1   17   14    5 o   22.816   7.3109   8.1481   4.9307   7.6718   6.6141   8.7439   7.3975   22.470   8.3894   23.588   8.8594 -1.117790 12.20127 
1 1 1   17   14    6 o   21.627   7.2182   7.2106   4.7827   2.5743   6.4434   12.899   7.1373   18.196   7.7422   27.494   8.7945 -9.298088 11.71690 
1 1 1   17   15    0 o   54.220   6.4389   43.694   8.9391   0.0000   0.0000   43.694   8.9391  ?   ?    54.220   6.4389 0.000000 6.438941 
1 1 1   17   15    1 o   41.422   5.3697   24.765   5.6720   30.702   8.2340   19.404   7.8244   44.478   7.3452   33.960   8.7636 10.51835 11.43475 
1 1 1   17   15    2 o   21.571   7.1350   7.1431   4.6769   5.0865   6.4311   9.4516   6.8137   20.130   8.0600   24.163   8.5902 -4.033237 11.77946 
1 1 1   17   15    3 o   19.295   7.1637   5.1874   4.8094   6.1251   6.8245   4.2622   6.7788   21.147   8.3558   19.665   8.1238 1.482498 11.65400 
1 1 1   17   15    4 o   51.043   7.2939   40.589   9.4464   40.589   9.4464   0.0000   0.0000   51.043   7.2939  ?   ?  0.000000 7.293941 
1 1 1   17   16    0 o   53.770   4.6146   40.728   6.4172   44.144   8.9451   37.107   9.2113   54.200   6.4460   48.586   7.5012 5.614407 9.890348 
1 1 1   17   16    1 o   36.483   5.8935   19.789   5.4236   22.334   7.8665   17.483   7.4879   36.603   8.4066   31.935   8.7290 4.668095 12.11882 
1 1 1   18  -16    0 o   15.263   6.3898   2.7193   4.2745   0.5560   6.0012   4.9472   6.0900   15.125   6.8908   17.990   7.5844 -2.864823 10.24722 
1 1 1   18  -16    1 o   11.467   5.4038  -2.5800   4.1941  -6.3947   5.8577   1.4330   6.0080   11.983   5.8340   15.669   7.0399 -3.685842 9.143020 
1 1 1   18  -16    2 o   8.7384   4.3693  -9.4157   4.1518  -8.3984   5.7753 -10.5037   5.9727   11.264   5.5470   10.910   5.4202 0.3545647 7.755512 
1 1 1   18  -15    0 o   15.952   6.4027   3.3720   4.0689  -0.3200   5.3624   8.3827   6.2471   14.272   6.5066   21.221   8.1017 -6.949323 10.39106 
1 1 1   18  -15    1 o   21.688   7.1332   8.2813   4.6769   16.563   7.1366   2.0472   6.1918   28.837   8.7285   16.435   7.2797 12.40217 11.36576 
1 1 1   18  -15    2 o   18.798   7.0446   5.7843   4.6721   11.728   6.4792  -0.6538   6.7433   24.502   8.4004   15.431   7.1305 9.071234 11.01860 
1 1 1   18  -15    3 f   16.653   6.5346   3.9240   4.1468   0.3591   5.7760   7.7161   5.9572   15.144   6.8441   20.794   7.9179 -5.649408 10.46595 
1 1 1   18  -15    4 o   19.149   7.0398   6.0612   4.6239   10.012   6.6000   2.2525   6.4800   22.839   8.4085   16.843   7.4546 5.995352 11.23716 
1 1 1   18  -15    5 f   38.941   5.5308   23.389   5.4665   19.240   7.3996   28.375   8.1109   31.552   8.6994   39.713   8.0951 -8.161922 11.88319 
1 1 1   18  -15    6 o   10.101   4.8719  -4.5056   3.8456  -8.1227   5.3155  -0.5335   5.5703   10.908   5.3620   14.475   6.6117 -3.566838 8.512659 
1 1 1   18  -15    7 o   21.780   6.9628   8.1726   4.4743   1.1758   5.9985   16.947   6.7175   15.858   7.0859   30.040   8.2912 -14.18241 10.90659 
1 1 1   18  -14    0 o   14.964   6.3270   1.8862   4.2583  -1.4604   5.8592   5.6327   6.1993   14.443   6.6642   19.378   7.8589 -4.935727 10.30410 
1 1 1   18  -14    1 o   16.128   6.6076   2.9629   4.4375  -5.1014   5.8950   13.507   6.7408   12.853   6.1557   26.819   8.5434 -13.96522 10.53006 
1 1 1   18  -14    2 o   18.794   6.9668   5.4772   4.5450   1.9538   6.2802   9.3519   6.5859   16.846   7.4020   22.760   8.3963 -5.914267 11.19320 
1 1 1   18  -14    3 o   23.534   7.1893   9.4258   4.8253   5.6978   6.4328   14.222   7.2967   19.599   7.9841   27.176   8.9084 -7.576637 11.96267 
1 1 1   18  -14    4 o   27.123   6.8030   12.162   4.8103   7.7304   6.2707   18.499   7.4983   21.292   8.1198   31.377   8.7964 -10.08482 11.97110 
1 1 1   18  -14    5 f   20.916   6.9747   7.2564   4.4657   15.864   6.3805  -1.0094   6.2524   29.835   8.0174   15.123   6.9438 14.71149 10.60637 
1 1 1   18  -14    6 o   27.312   6.9923   12.526   5.0087   4.9208   6.6482   22.508   7.6169   19.025   7.9674   35.299   8.3868 -16.27340 11.56792 
1 1 1   18  -14    7 f   15.509   6.3607   2.6338   4.1175  -7.9785   5.4245   17.060   6.3247   11.182   5.4802   31.140   7.7952 -19.95868 9.528777 
1 1 1   18  -14    8 o   19.946   7.0047   6.5427   4.5182   7.2330   6.3707   5.8440   6.4088   20.727   8.1091   19.584   7.9725 1.142981 11.37182 
1 1 1   18  -14    9 o   10.146   4.9259  -5.4821   4.0986  -4.3182   5.4894  -6.9481   6.1610   12.641   6.0226   12.456   6.0457 0.1849575 8.533588 
1 1 1   18  -14   10 o   17.222   6.8136   4.0974   4.5431   1.8105   6.2139   6.7238   6.6590   16.586   7.3222   20.298   8.1754 -3.712700 10.97507 
1 1 1   18  -13    0 o   15.523   6.4336   2.1949   4.2715   4.4877   5.5911  -1.0193   6.6201   18.618   7.4938   15.782   7.2084 2.836001 10.39801 
1 1 1   18  -13    1 o   55.372   4.3543   43.378   6.2458   41.494   8.5811   45.500   9.1082   51.850   6.4786   54.198   6.5693 -2.347622 9.226502 
1 1 1   18  -13    2 o   15.259   6.4577   1.6626   4.4426   2.3197   6.0077   0.8696   6.5994   17.262   7.4135   16.844   7.4855 0.4182434 10.53531 
1 1 1   18  -13    3 o   40.287   8.3340   27.647   8.4791   0.0000   0.0000   27.647   8.4791  ?   ?    40.287   8.3340 0.000000 8.334032 
1 1 1   18  -13    4 o   19.441   6.9735   5.7409   4.4998   8.9794   6.2368   2.2248   6.4987   23.052   8.2161   17.586   7.6316 5.466162 11.21364 
1 1 1   18  -13    5 o   19.717   6.8916   6.0213   4.3710   5.7691   6.1134   6.2852   6.2520   19.971   7.9031   20.466   8.0259 -0.4944477 11.26381 
1 1 1   18  -13    6 o   18.000   6.6897   4.6655   4.1960   6.0846   5.3855   2.4733   6.6938   19.952   7.5449   17.794   7.7337 2.157755 10.80441 
1 1 1   18  -13    7 o   15.036   6.4076   1.5451   4.4256   16.205   6.3856 -12.0043   6.1391   30.660   7.9193   11.067   5.4979 19.59332 9.640646 
1 1 1   18  -13    8 o   42.392   5.3679   26.779   5.8096   25.953   7.8565   27.776   8.6298   38.989   7.9846   39.618   8.5885 -0.6290665 11.72672 
1 1 1   18  -13    9 o   18.952   7.1631   5.4505   4.8527   8.2944   6.8218   2.5373   6.9045   21.963   8.4468   17.777   7.7874 4.186266 11.48878 
1 1 1   18  -13   10 o   37.525   6.2269   22.052   5.8883   19.664   7.7929   25.228   8.9891   32.383   8.9271   36.285   9.4078 -3.902077 12.96919 
1 1 1   18  -13   11 o   13.341   6.0393  -0.7475   4.5193   2.1946   6.2210  -4.0353   6.5763   17.008   7.4227   14.111   6.6849 2.897432 9.989232 
1 1 1   18  -12    0 o   19.838   7.2006   5.7908   4.8154   8.6897   6.5032   2.2721   7.1648   23.158   8.3737   18.436   8.0068 4.722765 11.58562 
1 1 1   18  -12    1 o   17.382   6.8246   3.6356   4.5253   0.1036   5.8516   8.8912   7.1379   15.881   7.0537   23.433   8.7219 -7.551686 11.21718 
1 1 1   18  -12    2 o   16.119   6.6400   2.3328   4.5116  -0.9318   6.0207   6.5138   6.8135   15.463   6.9880   21.327   8.3739 -5.864142 10.90661 
1 1 1   18  -12    3 o   22.965   7.0669   8.3319   4.6527   10.690   6.3981   5.6848   6.7782   25.275   8.3446   20.644   8.2717 4.630180 11.74961 
1 1 1   18  -12    4 o   39.477   5.3274   22.660   5.3520   21.360   7.2228   24.244   7.9701   36.247   7.8569   38.346   8.2067 -2.098892 11.36135 
1 1 1   18  -12    5 o   14.186   6.1029   0.7344   4.0838   4.2878   5.6526  -3.1450   5.9063   18.809   7.5476   14.142   6.5824 4.667286 10.01468 
1 1 1   18  -12    6 o   31.646   6.3112   15.326   5.0328   19.339   7.0319   11.111   7.2063   34.165   8.0189   25.387   8.8503 8.778088 11.94280 
1 1 1   18  -12    7 o   31.747   6.5171   15.625   5.2222   13.175   7.0845   18.539   7.7279   27.377   8.7624   32.473   8.8644 -5.095078 12.46424 
1 1 1   18  -12    8 o   16.352   6.5753   2.9449   4.2999   1.1793   5.5387   5.6232   6.8217   16.100   7.0157   20.318   8.2425 -4.217808 10.82398 
1 1 1   18  -12    9 o   43.429   5.3162   27.762   5.9036   30.762   8.1762   24.495   8.5331   43.543   7.4584   37.120   8.9146 6.423409 11.62316 
1 1 1   18  -12   10 o   13.517   6.0018  -0.1305   4.2331   1.8786   5.7671  -2.4774   6.2332   16.661   7.2096   14.606   6.7863 2.054413 9.901095 
1 1 1   18  -12   11 o   23.237   6.8610   8.8515   4.4507   11.182   6.3602   6.6154   6.2304   25.019   8.3227   20.573   8.0275 4.445696 11.56323 
1 1 1   18  -12   12 o   22.392   7.0331   8.2861   4.5818   8.4083   6.6144   8.1733   6.3529   22.178   8.3676   21.962   8.2177 0.2162189 11.72799 
1 1 1   18  -12   13 o   18.960   6.8680   5.5464   4.3777   9.2290   6.2166   1.9238   6.1657   22.929   8.1995   16.871   7.3756 6.057522 11.02859 
1 1 1   18  -11    0 o   32.240   6.5031   15.729   5.2864   14.635   7.6155   16.747   7.3442   29.320   9.0442   31.690   8.6377 -2.369833 12.50627 
1 1 1   18  -11    1 o   24.708   6.8509   9.4391   4.5746   2.9717   5.9421   18.850   7.1679   18.213   7.5716   34.125   8.1545 -15.91114 11.12767 
1 1 1   18  -11    2 f   15.844   6.6015   1.8163   4.5314   0.7075   6.5353   2.8431   6.2886   17.207   7.5561   18.420   7.7333 -1.213280 10.81193 
1 1 1   18  -11    3 o   18.833   7.1053   4.6579   4.7692   11.867   7.1145  -1.2252   6.4270   26.725   8.7982   15.953   7.2137 10.77222 11.37741 
1 1 1   18  -11    4 o   22.974   7.0762   8.1685   4.6638   10.797   6.6312   5.5959   6.5606   25.690   8.4959   20.750   8.1947 4.940605 11.80393 
1 1 1   18  -11    5 o   15.617   6.4681   1.8883   4.3130   2.7583   6.0985   1.0178   6.1005   18.132   7.6139   16.906   7.3651 1.225492 10.59326 
1 1 1   18  -11    6 o   38.880   5.7771   22.177   5.6876   22.111   7.7638   22.254   8.3559   36.784   8.2816   36.330   8.8816 0.4538460 12.14363 
1 1 1   18  -11    7 o   36.073   5.3754   18.885   4.9092   20.819   7.0213   17.036   6.8667   36.143   7.6757   32.198   8.1569 3.945038 11.20051 
1 1 1   18  -11    8 o   43.328   5.0221   26.880   5.5771   26.388   7.6083   27.452   8.1994   40.972   7.3820   41.325   7.8853 -0.3522949 10.80150 
1 1 1   18  -11    9 f   36.226   5.7550   19.464   5.2625   23.714   7.1503   14.442   7.7733   38.693   7.3449   28.508   9.1842 10.18411 11.75999 
1 1 1   18  -11   10 o   22.699   6.9333   8.2050   4.4880   12.097   6.2352   4.0207   6.4651   26.645   8.1778   18.996   7.8975 7.648235 11.36873 
1 1 1   18  -11   11 o   20.502   6.8118   6.5795   4.2610   11.508   5.9334   1.3308   6.1230   25.976   7.9782   16.739   7.3331 9.237204 10.83636 
1 1 1   18  -11   12 o   23.564   6.9537   9.0505   4.5730   17.673   6.6229   1.1937   6.3221   32.236   7.9233   16.732   7.3863 15.50397 10.83214 
1 1 1   18  -11   13 o   40.059   7.9788   27.087   8.0538   0.0000   0.0000   27.087   8.0538  ?   ?    40.059   7.9788 0.000000 7.978845 
1 1 1   18  -11   14 o   22.881   7.1138   8.6591   4.7010   9.2581   6.8298   8.1198   6.4803   23.031   8.5396   21.995   8.2859 1.036200 11.89878 
1 1 1   18  -10    0 o   22.889   7.4195   7.9158   5.0671  -2.2469   7.0554   18.741   7.2819   16.318   7.4487   34.349   8.2263 -18.03101 11.09755 
1 1 1   18  -10    1 o   24.110   7.0973   8.8572   4.7689   7.1405   6.3453   11.086   7.2295   22.368   8.2432   26.353   8.8742 -3.985241 12.11205 
1 1 1   18  -10    2 o   21.206   7.2937   6.5263   4.8864   5.0592   6.6721   8.2234   7.1762   20.696   8.2352   23.649   8.7565 -2.952948 12.02064 
1 1 1   18  -10    3 o   51.630   4.7117   37.118   6.2829   37.375   8.8588   36.858   8.9123   50.062   6.9646   49.612   7.0794 0.4496689 9.930985 
1 1 1   18  -10    4 o   10.875   5.2201  -5.3728   4.2939 -10.5364   5.9313   0.3136   6.2244   11.535   5.6689   16.800   7.3758 -5.264883 9.302660 
1 1 1   18  -10    5 o   60.823   4.2882   50.987   6.7678   50.645   9.5726   51.329   9.5695   58.860   6.3268   59.311   6.2734 -0.4507942 8.909808 
1 1 1   18  -10    6 o   22.003   7.2354   7.2920   4.8119   5.0453   6.5591   9.9105   7.0811   20.470   8.1589   25.010   8.7700 -4.540409 11.97831 
1 1 1   18  -10    7 o   11.431   5.4422  -4.7157   4.4654   4.2462   6.3030 -13.7457   6.3270   19.574   7.9293   11.148   5.5452 8.426659 9.675868 
1 1 1   18  -10    8 o   18.432   6.8717   4.4780   4.4344   5.4159   6.2428   3.5229   6.2999   20.457   8.0206   18.945   7.8293 1.512079 11.20841 
1 1 1   18  -10    9 o   30.726   5.9835   14.050   4.6286   7.5338   6.1839   22.351   6.9798   22.332   8.1516   37.908   7.3154 -15.57694 10.95274 
1 1 1   18  -10   10 o   34.467   5.8502   17.603   5.0776   22.442   6.7709   11.383   7.6755   38.028   7.0783   25.881   9.1262 12.14718 11.54945 
1 1 1   18  -10   11 o   41.008   5.0785   24.248   5.3224   27.782   7.3499   20.351   7.7176   42.381   6.8764   34.593   8.5836 7.788345 10.99833 
1 1 1   18  -10   12 o   36.889   5.5147   20.111   5.1496   18.500   6.8373   22.222   7.8279   33.301   7.9686   36.115   8.4498 -2.814049 11.61459 
1 1 1   18  -10   13 o   30.775   8.6433   16.772   7.2327   0.0000   0.0000   16.772   7.2327  ?   ?    30.775   8.6433 0.000000 8.643258 
1 1 1   18  -10   14 o   60.445   6.2444   55.753   9.7151   0.0000   0.0000   55.753   9.7151  ?   ?    60.445   6.2444 0.000000 6.244421 
1 1 1   18   -9    0 o   19.204   6.9775   4.8136   4.5233   7.1586   6.7069   2.8571   6.1262   22.800   8.4607   18.711   7.7257 4.088902 11.45735 
1 1 1   18   -9    1 f   22.430   7.3830   7.3606   5.0099   8.9690   7.0728   5.7409   7.0975   24.623   8.7522   21.783   8.5486 2.840000 12.23437 
1 1 1   18   -9    2 f   50.650   4.6689   35.439   6.1063   40.080   8.8894   31.293   8.4023   52.505   6.6308   45.876   7.2544 6.629009 9.828226 
1 1 1   18   -9    3 o   50.572   4.9002   35.545   6.3905   44.792   9.3028   27.282   8.7937   55.585   6.5332   41.963   8.3184 13.62243 10.57723 
1 1 1   18   -9    4 o   22.683   7.1355   7.6364   4.7142   7.5293   6.3843   7.7648   6.9906   22.957   8.2974   23.402   8.6470 -0.4447937 11.98402 
1 1 1   18   -9    5 o   37.062   5.9056   19.811   5.5241   17.578   7.6062   22.303   8.0360   33.148   8.6829   37.688   8.3815 -4.539967 12.06822 
1 1 1   18   -9    6 o   17.918   6.7841   3.8726   4.3576   5.4696   5.6527   1.5336   6.8410   20.496   7.7348   18.329   7.8920 2.166119 11.05038 
1 1 1   18   -9    7 o   13.648   6.0319  -0.5177   4.2283   6.7251   5.7738  -8.8948   6.2094   21.748   7.8861   12.473   6.0576 9.274909 9.944054 
1 1 1   18   -9    8 o   34.684   5.9669   17.587   5.2099   11.793   6.8658   25.451   7.9992   27.024   8.6237   40.428   7.8595 -13.40397 11.66789 
1 1 1   18   -9    9 o   33.990   5.8361   16.896   4.9939   20.389   7.0893   13.456   7.0359   36.027   7.7639   28.591   8.6695 7.436022 11.63785 
1 1 1   18   -9   10 o   18.803   6.9908   4.6997   4.5832   7.9474   6.3067   1.0649   6.6719   22.883   8.2505   17.604   7.6849 5.279078 11.27509 
1 1 1   18   -9   11 o   31.695   6.2217   15.090   4.9659   19.266   7.1385   11.174   6.9127   34.464   8.0729   25.948   8.6779 8.516464 11.85234 
1 1 1   18   -9   12 o   10.867   5.1706  -4.1465   4.0190   0.9489   5.5364  -9.8226   5.8434   16.137   7.0235   11.479   5.6382 4.658607 9.006594 
1 1 1   18   -9   13 o   45.343   5.0369   29.624   5.8636   25.592   7.7509   35.018   8.9659   39.723   7.7499   46.768   7.6019 -7.045208 10.85585 
1 1 1   18   -9   14 o   33.654   6.0691   17.244   5.1377   12.049   6.9383   23.552   7.6446   26.130   8.6928   37.556   8.0373 -11.42577 11.83899 
1 1 1   18   -9   15 o   23.320   7.1213   8.8418   4.7352   14.310   6.7895   3.6630   6.6073   28.525   8.4867   18.697   7.8921 9.827793 11.58914 
1 1 1   18   -8    0 o   21.614   7.1454   6.6160   4.6908   3.5175   6.5648   9.8482   6.7049   19.833   8.0709   25.716   8.5448 -5.883194 11.75385 
1 1 1   18   -8    1 o   54.069   4.5165   39.945   6.3189   48.130   9.3117   32.959   8.6030   58.283   6.2135   47.537   7.1513 10.74581 9.473572 
1 1 1   18   -8    2 o   33.189   8.7621   17.156   7.7062   17.156   7.7062   0.0000   0.0000   33.189   8.7621  ?   ?  0.000000 8.762074 
1 1 1   18   -8    3 o   25.703   7.0453   9.8145   4.8699   4.5867   6.5221   16.402   7.3211   20.632   8.1634   32.532   8.5172 -11.90003 11.79768 
1 1 1   18   -8    4 o   15.796   6.4814   1.7396   4.2778   2.9937   5.8707   0.3200   6.2462   18.694   7.6227   17.131   7.4581 1.563139 10.66437 
1 1 1   18   -8    5 o   30.406   7.0479   13.817   5.4872   7.9199   7.3075   21.442   8.3088   23.845   8.8348   36.958   8.7450 -13.11284 12.43096 
1 1 1   18   -8    6 o   38.445   5.7652   21.092   5.6099   30.590   8.0323   12.048   7.8384   45.616   6.9634   27.672   9.2407 17.94377 11.57062 
1 1 1   18   -8    7 o   33.613   5.7151   16.222   4.8372   9.5096   6.2125   26.555   7.7086   24.990   8.2213   42.161   7.2634 -17.17117 10.97028 
1 1 1   18   -8    8 o   41.315   5.3912   24.202   5.6781   24.053   7.8947   24.362   8.1728   39.480   7.9323   39.546   8.1833 -0.6586456E-01 11.39682 
1 1 1   18   -8    9 o   37.407   5.5114   20.034   5.2228   13.713   6.7789   29.266   8.1926   29.249   8.4196   43.935   7.4036 -14.68599 11.21174 
1 1 1   18   -8   10 o   23.952   7.0229   8.7757   4.6778   9.2583   6.2715   8.1705   7.0228   24.387   8.2651   23.447   8.6662 0.9403782 11.97560 
1 1 1   18   -8   11 o   53.942   4.4844   40.432   6.2599   41.476   8.8025   39.364   8.9042   52.960   6.5010   51.296   6.8156 1.664333 9.418871 
1 1 1   18   -8   12 o   15.517   6.4883   1.6492   4.3995   1.3178   5.9604   2.0458   6.5210   16.990   7.3407   18.027   7.7324 -1.037584 10.66190 
1 1 1   18   -8   13 o   54.141   4.4462   41.078   6.2310   37.895   8.3228   45.136   9.3988   50.122   6.5123   54.478   6.7508 -4.356846 9.379969 
1 1 1   18   -8   14 o   26.194   6.8385   10.864   4.7283   11.904   6.3214   9.5425   7.1240   26.502   8.2508   23.926   8.7469 2.576426 12.02431 
1 1 1   18   -8   15 o   26.305   6.6885   10.955   4.6051   10.775   6.3616   11.153   6.6748   25.100   8.3224   25.393   8.5270 -0.2926826 11.91521 
1 1 1   18   -8   16 o   37.258   5.6431   20.696   5.3188   21.682   7.5021   19.700   7.5419   35.777   8.2043   33.653   8.5611 2.124126 11.85766 
1 1 1   18   -7    0 o   42.849   5.1038   25.366   5.5989   27.020   7.8650   23.667   7.9721   43.122   7.2407   39.910   7.9283 3.211491 10.73712 
1 1 1   18   -7    1 o   23.819   7.0168   8.2439   4.6599   7.7128   6.9146   8.6858   6.3073   23.867   8.6337   24.610   8.2889 -0.7434711 11.96859 
1 1 1   18   -7    2 o   29.853   6.8820   13.039   5.2554   2.2419   6.7269   29.952   8.4192   19.164   8.0189   45.358   7.3598 -26.19470 10.88435 
1 1 1   18   -7    3 o   54.137   4.4323   39.853   6.2115   39.236   8.9144   40.435   8.6598   52.454   6.6575   53.471   6.3240 -1.017269 9.182366 
1 1 1   18   -7    4 o   20.840   6.7337   6.1009   4.1763   9.2052   6.2157   3.5461   5.6387   25.075   8.2222   19.081   7.5776 5.993822 11.18144 
1 1 1   18   -7    5 o   37.894   5.1846   20.016   4.9962   9.8265   6.5132   34.584   7.7880   25.722   8.4158   49.398   6.1716 -23.67627 10.43622 
1 1 1   18   -7    6 o   60.528   4.3733   49.915   6.8663   59.713   9.9906   41.145   9.4526   65.126   5.9395   53.266   6.9619 11.85986 9.151237 
1 1 1   18   -7    7 o   56.254   4.3438   43.213   6.3321   37.393   8.4443   50.689   9.5710   50.967   6.4916   59.627   6.2388 -8.659882 9.003533 
1 1 1   18   -7    8 o   40.160   5.1826   22.627   5.3087   24.472   7.4479   20.722   7.5689   40.498   7.3112   36.667   8.1186 3.831276 10.92544 
1 1 1   18   -7    9 o   22.967   6.7161   7.8473   4.2831   7.6086   5.8704   8.1189   6.2629   22.860   7.9869   23.497   8.2473 -0.6368866 11.48077 
1 1 1   18   -7   10 o   12.163   5.6134  -2.5624   4.1605  -5.9178   5.4157   2.2699   6.4992   12.478   5.9553   18.489   7.8170 -6.010736 9.827063 
1 1 1   18   -7   11 o   67.240   4.1456   61.990   7.2442   67.908   10.242   56.065   10.247   68.920   5.7430   61.920   6.4307 6.999527 8.621814 
1 1 1   18   -7   12 o   42.490   5.1558   25.654   5.6038   35.069   8.2946   17.748   7.6007   48.474   6.7341   32.821   8.7196 15.65372 11.01729 
1 1 1   18   -7   13 o   37.718   5.3006   20.494   5.0771   16.977   6.8406   24.808   7.5756   32.302   8.1185   39.778   7.5690 -7.475708 11.09954 
1 1 1   18   -7   14 o   29.949   6.4933   13.773   4.9322   11.906   6.8179   15.823   7.1438   26.504   8.6074   30.493   8.5991 -3.988388 12.16687 
1 1 1   18   -7   15 o   24.202   7.1219   9.3988   4.8028   20.193   7.0145  -0.1275   6.5897   35.073   7.8536   16.457   7.3848 18.61660 10.78029 
1 1 1   18   -7   16 o   31.048   6.3909   14.881   5.0092   16.527   7.0190   13.172   7.1510   30.987   8.4436   27.325   8.8095 3.661896 12.20251 
1 1 1   18   -6    0 o   29.766   10.292   13.240   9.7350   0.0000   0.0000   13.240   9.7350  ?   ?    29.766   10.292 0.000000 10.29158 
1 1 1   18   -6    1 o   76.164   4.0361   77.885   7.9994   80.265   11.356   75.541   11.270   76.269   5.7438   73.877   5.8902 2.391060 8.227149 
1 1 1   18   -6    2 o   20.868   6.9864   5.9327   4.4806  -1.8580   6.2572   14.132   6.4190   16.036   7.1961   30.829   7.9282 -14.79310 10.70698 
1 1 1   18   -6    3 o   66.580   4.0752   59.645   7.0517   64.797   10.296   55.092   9.6780   68.384   5.8205   62.936   5.9594 5.448532 8.330205 
1 1 1   18   -6    4 o   46.067   5.0282   29.173   5.9509   23.945   8.0781   35.376   8.7997   40.209   7.9745   49.712   6.9698 -9.502480 10.59109 
1 1 1   18   -6    5 o   59.302   4.2452   47.570   6.5310   52.979   9.5966   42.903   8.9137   61.538   6.0496   55.174   6.2992 6.363625 8.733712 
1 1 1   18   -6    6 o   99.076   3.7056  131.370   9.5879  137.367   14.158  126.290   13.030   99.783   5.4540   95.877   5.2238 3.905739 7.552095 
1 1 1   18   -6    7 o   32.402   5.6378   14.896   4.5974   18.243   6.9035   12.229   6.1628   34.826   7.7861   28.399   7.9792 6.426523 11.14861 
1 1 1   18   -6    8 o   19.511   6.8176   5.1162   4.2774   5.1324   6.0095   5.0995   6.0897   20.688   7.9348   20.714   7.9769 -0.2627754E-01 11.25128 
1 1 1   18   -6    9 o   47.445   4.6762   31.064   5.7187   28.154   7.8685   34.321   8.3258   43.650   7.1503   48.562   6.7474 -4.911530 9.831221 
1 1 1   18   -6   10 o   58.532   4.2278   46.840   6.4191   40.069   8.6999   54.931   9.5100   52.568   6.4740   62.103   5.9360 -9.535683 8.783449 
1 1 1   18   -6   11 o   37.778   5.2959   20.264   5.0813   14.035   6.6007   29.325   7.9610   29.752   8.2217   44.257   7.1303 -14.50447 10.88296 
1 1 1   18   -6   12 o   12.986   5.8058  -0.9706   4.0327  -3.7690   5.4358   2.4549   6.0141   13.467   6.2836   18.083   7.5756 -4.616381 9.842454 
1 1 1   18   -6   13 o   41.469   4.9499   24.328   5.2547   25.928   7.1978   22.502   7.6891   41.430   6.8950   37.605   8.0710 3.825027 10.61515 
1 1 1   18   -6   14 o   64.623   4.0615   57.628   6.8195   56.046   9.1435   59.611   10.237   62.152   5.6966   63.472   6.2574 -1.319866 8.462075 
1 1 1   18   -6   15 o   15.816   6.3037   2.6384   3.9152  -0.4606   5.0775   7.1836   6.1491   14.626   6.5284   21.732   8.0940 -7.106441 10.39871 
1 1 1   18   -6   16 o   60.881   4.1750   51.690   6.5978   42.752   9.0802   61.687   9.6033   52.765   6.7438   64.762   5.7376 -11.99650 8.854259 
1 1 1   18   -5    2 o   50.883   4.6590   35.142   6.1223   30.119   8.6054   40.290   8.7120   45.751   7.4595   53.689   6.3356 -7.937740 9.786941 
1 1 1   18   -5    3 o   39.578   5.2986   21.632   5.3392   20.241   7.6803   22.933   7.4275   36.977   8.1710   39.805   7.4180 -2.827759 11.03594 
1 1 1   18   -5    4 o   31.869   5.9931   14.375   4.8047   13.874   6.9505   14.833   6.6492   30.447   8.4455   31.595   8.0390 -1.148161 11.65983 
1 1 1   18   -5    5 o   23.339   6.8235   7.8310   4.4215   7.0749   6.3200   8.5558   6.1881   23.082   8.2660   24.558   8.2105 -1.475521 11.65068 
1 1 1   18   -5    6 o   29.987   6.2193   12.892   4.7107   22.033   7.4781   6.8788   6.0653   38.691   7.6720   22.696   8.1009 15.99440 11.15728 
1 1 1   18   -5    7 o   18.000   6.6735   3.8278   4.1707   5.2319   6.1180   2.6088   5.7006   21.055   8.0225   18.366   7.5027 2.688705 10.98417 
1 1 1   18   -5    8 o   32.966   5.9619   15.538   4.9438   16.150   7.0745   14.954   6.9114   32.468   8.3089   31.231   8.3232 1.236923 11.76067 
1 1 1   18   -5    9 o   82.921   3.8658   92.561   8.3714   90.661   11.930   94.403   11.750   80.488   5.7126   82.342   5.4958 -1.853996 7.927001 
1 1 1   18   -5   10 o   40.849   5.2083   23.403   5.4297   22.186   7.5936   24.676   7.7669   38.160   7.8808   40.474   7.6278 -2.314339 10.96772 
1 1 1   18   -5   11 f   35.127   7.5491   18.809   6.7189   18.809   6.7189   0.0000   0.0000   35.127   7.5491  ?   ?  0.000000 7.549088 
1 1 1   18   -5   12 f   24.693   7.0337   9.2668   4.7549   11.198   6.4655   6.9923   7.0172   26.626   8.3533   22.573   8.5940 4.053122 11.98481 
1 1 1   18   -5   13 o   31.700   5.9774   14.763   4.7669   17.573   6.4879   11.466   7.0272   33.605   7.5739   26.634   8.7429 6.971069 11.56733 
1 1 1   18   -5   14 o   28.618   6.5220   12.461   4.7658   6.6989   6.0084   22.238   7.8262   21.521   8.0037   37.044   8.2961 -15.52243 11.52755 
1 1 1   18   -5   15 o   35.318   5.5973   18.286   4.9904   12.290   6.6361   26.090   7.5711   27.074   8.4577   40.806   7.3760 -13.73213 11.22224 
1 1 1   18   -5   16 o   67.553   6.0468   67.676   10.555   0.0000   0.0000   67.676   10.555  ?   ?    67.553   6.0468 0.000000 6.046824 
1 1 1   18   -5   17 o   32.860   5.9080   16.220   4.8835   21.207   7.1278   11.809   6.7041   36.029   7.8015   26.215   8.5364 9.813837 11.56433 
1 1 1   18   -4    0 o   33.822   6.0025   16.051   5.1076   10.362   6.7057   23.912   7.8827   26.839   8.5181   40.680   7.7019 -13.84146 11.48380 
1 1 1   18   -4    3 o   20.497   7.1220   5.4676   4.6648   1.5921   6.5121   9.5519   6.6853   18.690   7.8591   25.923   8.5284 -7.233126 11.59737 
1 1 1   18   -4    4 o   23.755   6.9015   8.0708   4.5359   13.706   6.6675   3.2161   6.1887   30.418   8.2048   19.572   7.8819 10.84588 11.37733 
1 1 1   18   -4    5 o   30.490   6.1084   13.204   4.6943   13.883   6.9358   12.629   6.3770   30.500   8.4277   29.207   8.0852 1.292608 11.67892 
1 1 1   18   -4    6 o   54.804   4.4548   40.682   6.3206   47.115   9.2818   35.119   8.6310   58.059   6.2183   49.711   6.8287 8.347862 9.235756 
1 1 1   18   -4    7 o   71.145   3.9110   67.965   7.2387   70.976   10.618   65.350   9.8944   71.606   5.7259   68.809   5.5534 2.796204 7.976650 
1 1 1   18   -4    8 o   63.247   4.0969   54.021   6.7305   52.914   9.5566   55.112   9.4805   61.429   6.0350   62.833   5.8447 -1.403618 8.401270 
1 1 1   18   -4    9 o   13.688   5.9459  -0.1258   3.9525   3.6741   5.4029  -4.5007   5.7972   18.908   7.4463   13.848   6.4708 5.059927 9.865028 
1 1 1   18   -4   10 o   63.714   4.1147   55.107   6.8100   69.475   10.189   43.506   9.1552   70.481   5.5813   55.043   6.4940 15.43760 8.562935 
1 1 1   18   -4   11 o   48.941   4.5763   33.015   5.7811   29.609   8.0789   36.589   8.2762   44.700   7.1625   50.305   6.4482 -5.604542 9.637453 
1 1 1   18   -4   12 o   23.396   6.6959   8.1886   4.2987   3.9370   5.8266   13.267   6.3679   19.233   7.6823   29.057   8.0922 -9.823359 11.15802 
1 1 1   18   -4   13 o   19.138   6.7786   5.0297   4.2391   4.3742   5.5752   5.9281   6.5265   19.332   7.5797   21.343   8.2471 -2.011005 11.20114 
1 1 1   18   -4   14 o   14.176   6.0028   0.9081   3.8422  -0.7158   5.1759   2.9014   5.7344   14.777   6.5939   18.045   7.4647 -3.268828 9.959935 
1 1 1   18   -4   15 o   56.654   6.4384   47.875   9.3565   0.0000   0.0000   47.875   9.3565  ?   ?    56.654   6.4384 0.000000 6.438381 
1 1 1   18   -4   17 o   53.998   4.4538   41.011   6.2246   39.347   8.7934   42.682   8.8125   50.571   6.8332   53.061   6.4952 -2.489769 9.427619 
1 1 1   18   -3    0 o   74.677   3.9640   74.437   7.7031   74.943   10.888   73.929   10.899   74.102   5.6695   73.569   5.7179 0.5328522 8.052155 
1 1 1   18   -3    1 o   68.454   5.2126   63.603   9.2486   61.132   10.974   69.660   17.182   66.474   6.4006   68.507   9.8904 -2.033150 11.78080 
1 1 1   18   -3    4 o   62.690   4.1475   52.733   6.7518   52.713   9.7482   52.751   9.3604   61.718   6.1292   61.888   5.8614 -0.1702156 8.480733 
1 1 1   18   -3    5 o   20.802   6.8776   5.8685   4.3457  -0.3799   5.7877   13.944   6.5798   16.400   7.1584   30.727   8.0889 -14.32641 10.80157 
1 1 1   18   -3    6 o   66.727   3.9166   59.663   6.7952   58.438   9.5276   60.931   9.6942   65.146   5.6563   66.545   5.6311 -1.398849 7.981417 
1 1 1   18   -3    7 o   36.885   5.7004   19.044   5.3140   19.536   7.4831   18.543   7.5475   36.239   8.1095   35.174   8.3427 1.064991 11.63459 
1 1 1   18   -3    8 o   35.447   5.5634   17.622   4.9805   15.218   6.7766   20.446   7.3445   31.793   8.1299   37.112   7.8245 -5.319176 11.28349 
1 1 1   18   -3    9 o   45.301   4.6257   28.130   5.3956   26.048   7.1892   30.815   8.1646   42.515   6.6967   46.117   6.9990 -3.602409 9.686682 
1 1 1   18   -3   10 o   75.028   3.9559   76.033   7.7238   93.099   11.681   62.774   10.296   81.807   5.4995   66.750   5.9694 15.05765 8.116489 
1 1 1   18   -3   11 o   43.650   4.6965   26.344   5.2695   24.036   6.9969   29.370   8.0097   40.450   6.8693   44.625   7.1117 -4.175297 9.887510 
1 1 1   18   -3   12 o   46.820   4.6160   30.333   5.5707   28.189   7.7925   32.574   7.9665   43.533   7.0990   47.186   6.6493 -3.652821 9.726690 
1 1 1   18   -3   13 o   51.118   4.5662   36.183   6.0315   36.877   8.2061   35.368   8.8951   50.294   6.3922   48.562   7.2347 1.731335 9.654076 
1 1 1   18   -3   14 f   14.939   6.1873   1.5392   3.9468   2.3611   5.4240   0.6141   5.7540   17.357   7.2264   16.411   7.1511 0.9458790 10.16653 
1 1 1   18   -3   15 o   60.647   4.1598   50.848   6.5486   51.108   9.3441   50.598   9.1802   58.918   6.1642   58.714   6.0750 0.2041664 8.654601 
1 1 1   18   -3   16 o   28.201   6.8143   12.411   4.9626   9.4607   6.9138   15.547   7.1276   24.084   8.6434   30.245   8.6104 -6.161663 12.20025 
1 1 1   18   -3   17 o   29.747   6.7194   13.778   5.0967   10.673   7.1779   16.935   7.2381   25.100   8.8281   31.510   8.5695 -6.410162 12.30334 
1 1 1   18   -2    0 o   54.806   4.3544   40.337   6.1809   34.524   8.5729   46.631   8.9197   49.699   6.7822   58.286   5.9431 -8.586304 9.017703 
1 1 1   18   -2    1 o   35.314   5.7126   17.295   5.0884   13.884   6.8320   21.545   7.6254   30.812   8.3030   38.645   7.8241 -7.832832 11.40859 
1 1 1   18   -2    4 o   12.994   5.7513  -0.9754   3.8577  -1.8720   5.0994   0.2243   5.8988   14.448   6.4891   17.009   7.3258 -2.560168 9.786523 
1 1 1   18   -2    5 f   15.610   6.3387   1.6430   4.0386   3.5963   5.5948  -0.4821   5.8356   19.341   7.5899   16.417   7.1763 2.923559 10.44542 
1 1 1   18   -2    6 o   10.867   5.1001  -3.5311   3.6696  -8.7172   5.1199   1.9473   5.2621   11.141   5.4308   17.469   7.1806 -6.328116 9.003057 
1 1 1   18   -2    7 o   36.366   5.4298   18.387   4.9988   23.327   7.2883   14.000   6.8691   40.213   7.2046   30.593   8.3598 9.620056 11.03595 
1 1 1   18   -2    8 o   12.975   5.8630  -1.8108   4.2372   4.6152   5.9243  -8.5406   6.0627   20.406   7.8651   12.633   6.0991 7.773075 9.952869 
1 1 1   18   -2    9 o   45.474   4.7220   28.369   5.5260   27.465   7.5307   29.423   8.1340   43.640   6.8319   44.995   7.1623 -1.354706 9.898142 
1 1 1   18   -2   10 o   88.494   3.7459  105.106   8.6569  114.581   12.232   95.598   12.253   91.175   5.1584   82.774   5.7032 8.400490 7.690004 
1 1 1   18   -2   11 o   16.841   6.5342   2.9833   4.1100   2.7423   5.7145   3.2416   5.9155   18.293   7.4969   18.900   7.6727 -0.6070271 10.72726 
1 1 1   18   -2   12 o   16.656   6.6178   2.6764   4.3027   7.7658   5.9177  -3.0318   6.2671   23.070   8.0213   15.094   6.9383 7.975975 10.60574 
1 1 1   18   -2   13 o   58.166   6.4953   49.276   9.6981   0.0000   0.0000   49.276   9.6981  ?   ?    58.166   6.4953 0.000000 6.495343 
1 1 1   18   -2   14 o   59.050   4.2250   48.012   6.4724   46.308   8.9123   49.913   9.4150   56.411   6.1492   58.474   6.2629 -2.062321 8.777086 
1 1 1   18   -2   15 o   27.059   6.4369   11.145   4.4825   11.962   6.3303   10.323   6.3480   27.045   8.2284   25.243   8.3108 1.801977 11.69512 
1 1 1   18   -2   16 o   44.367   5.1173   28.223   5.8204   33.040   8.4716   23.917   8.0104   46.096   7.2791   38.196   8.2701 7.899971 11.01725 
1 1 1   18   -2   17 o   28.117   6.6093   12.263   4.7713   7.1200   6.6906   17.585   6.8062   21.843   8.3735   32.664   8.0343 -10.82141 11.60460 
1 1 1   18   -1    0 o   38.650   5.3233   20.477   5.2306   27.694   7.7134   14.334   7.1169   44.429   6.8696   31.308   8.4902 13.12080 10.92130 
1 1 1   18   -1    1 o   78.960   3.8285   82.798   7.8946   77.238   11.036   88.624   11.298   75.336   5.6504   80.873   5.3801 -5.537445 7.802089 
1 1 1   18   -1    2 o   31.113   8.0284   14.100   6.5670   8.1206   8.0409   26.075   11.380   25.343   9.2885   41.295   10.522 -15.95214 14.03531 
1 1 1   18   -1    4 o   63.336   4.0496   53.684   6.6632   57.727   9.6890   50.056   9.1780   64.892   5.7778   60.334   5.9005 4.558197 8.258198 
1 1 1   18   -1    5 o   14.966   6.1869   1.1352   3.9357   5.7278   5.8957  -2.5565   5.2859   21.664   7.9515   14.312   6.4996 7.352279 10.26993 
1 1 1   18   -1    6 o   14.340   6.1706   0.0456   4.1772   2.3452   5.8427  -2.3587   5.9744   18.496   7.5802   15.426   6.9670 3.070209 10.29557 
1 1 1   18   -1    7 o   58.573   6.0556   47.694   9.1292   0.0000   0.0000   47.694   9.1292  ?   ?    58.573   6.0556 0.000000 6.055557 
1 1 1   18   -1    8 o   20.553   6.9721   5.7100   4.4628   3.4133   5.8314   8.9569   6.9336   19.258   7.6877   25.168   8.6864 -5.909756 11.59973 
1 1 1   18   -1    9 o   30.199   6.3575   13.180   4.8553   18.459   6.6307   7.0764   7.1291   35.346   7.4197   23.340   8.7107 12.00651 11.44237 
1 1 1   18   -1   10 o   72.829   3.8913   71.500   7.3742   73.232   10.175   69.584   10.702   72.671   5.4002   70.462   5.8692 2.209381 7.975633 
1 1 1   18   -1   11 o   87.669   3.7615  103.401   8.6120  116.444   12.740   92.426   11.687   91.537   5.3526   81.354   5.5336 10.18300 7.698788 
1 1 1   18   -1   12 o   79.395   3.8732   85.196   8.0306   95.918   11.710   75.676   11.034   82.739   5.4499   73.103   5.8282 9.636658 7.979328 
1 1 1   18   -1   13 o   67.434   3.9735   61.918   6.9666   53.214   9.1737   73.775   10.708   61.086   5.8210   72.075   5.7362 -10.98951 8.172386 
1 1 1   18   -1   14 o   64.308   4.1856   56.849   6.9910   58.687   9.7405   54.897   10.040   63.796   5.9138   61.234   6.3715 2.561497 8.693019 
1 1 1   18   -1   15 o   28.106   6.6344   12.091   4.7914   12.402   6.3466   11.680   7.3064   27.550   8.2071   26.491   8.9212 1.059610 12.12208 
1 1 1   18   -1   16 o   25.593   6.7537   10.196   4.5797   12.475   6.3539   7.7306   6.6068   27.426   8.2212   22.495   8.3875 4.930792 11.74477 
1 1 1   18   -1   17 o   54.096   4.5644   41.187   6.3880   42.681   9.1665   39.777   8.9071   52.878   6.7951   50.957   6.8682 1.921238 9.661575 
1 1 1   18    0    0 o   73.769   3.8780   72.452   7.4447   61.197   10.164   85.480   10.935   66.941   5.8734   79.500   5.2971 -12.55896 7.909292 
1 1 1   18    0    1 o   45.642   4.5473   28.098   5.3480   31.118   7.8726   25.511   7.2876   47.290   6.5505   42.657   6.7679 4.633808 9.418729 
1 1 1   18    0    2 o   14.652   6.1704   0.6050   4.0238   4.1203   5.6196  -3.0934   5.7642   19.964   7.6693   14.792   6.7447 5.171581 10.21313 
1 1 1   18    0    4 o   62.656   4.3316   52.712   7.0442   35.221   9.4225   74.874   10.606   49.767   7.4814   74.124   5.5187 -24.35656 9.296610 
1 1 1   18    0    5 o   70.774   3.9111   66.920   7.2008   60.403   9.8791   74.307   10.518   66.356   5.7580   73.795   5.4970 -7.438751 7.960649 
1 1 1   18    0    6 o   16.240   6.4314   2.2496   4.0513   7.7151   5.8627  -2.7458   5.6049   23.675   7.9913   14.666   6.6730 9.009172 10.41100 
1 1 1   18    0    7 o   44.915   4.7721   27.517   5.5118   24.029   7.4538   31.727   8.1875   40.831   7.2561   47.277   6.8294 -6.445858 9.964576 
1 1 1   18    0    8 o   37.443   5.1310   19.403   4.8853   18.023   6.6160   21.058   7.2445   35.033   7.4601   37.872   7.5893 -2.838612 10.64190 
1 1 1   18    0    9 o   59.518   4.1891   47.938   6.4698   45.360   8.8156   50.948   9.5248   56.840   6.0311   60.189   6.1459 -3.349224 8.610766 
1 1 1   18    0   10 o   54.914   4.2953   41.024   6.1107   43.843   8.6354   38.197   8.6484   55.731   6.0293   51.637   6.5614 4.093811 8.910947 
1 1 1   18    0   11 o   79.463   5.6732   88.496   11.696   0.0000   0.0000   88.496   11.696  ?   ?    79.463   5.6732 0.000000 5.673242 
1 1 1   18    0   12 o   44.985   4.7801   28.090   5.5296   26.348   7.7248   29.922   7.9188   41.976   7.3126   45.044   6.9558 -3.067688 10.09246 
1 1 1   18    0   13 o   34.551   5.6411   17.165   4.9143   24.762   7.1793   10.467   6.7412   40.715   7.0045   25.860   8.5667 14.85529 11.06581 
1 1 1   18    0   14 o   70.611   4.0945   68.390   7.5179   60.980   10.224   77.111   11.092   64.794   6.1147   73.211   5.8506 -8.417099 8.462749 
1 1 1   18    0   15 o   71.749   4.0309   70.803   7.5223   78.020   10.797   63.995   10.486   73.560   5.6637   66.041   6.1510 7.519501 8.361329 
1 1 1   18    0   16 o   34.590   6.4623   18.136   5.6228   23.427   8.3466   13.739   7.6084   37.409   8.7068   28.204   9.0863 9.205620 12.58443 
1 1 1   18    1    0 o   31.656   5.6867   13.928   4.5285   5.3770   5.7343   28.098   7.3819   21.329   7.8399   44.948   6.4755 -23.61917 10.16839 
1 1 1   18    1    1 o   30.421   5.8413   12.931   4.4719   16.168   6.3719   9.7881   6.2777   33.550   7.4649   26.299   8.2279 7.251047 11.10961 
1 1 1   18    1    2 o   22.352   7.1622   6.8556   4.7322   4.1947   6.3552   10.167   7.0896   20.725   8.1018   26.866   8.7798 -6.141014 11.94672 
1 1 1   18    1    4 o   60.163   4.1614   48.520   6.4980   48.690   9.2031   48.352   9.1762   59.449   6.0104   59.238   6.0149 0.2108650 8.503171 
1 1 1   18    1    5 o   49.502   4.3069   33.015   5.5122   24.281   7.1675   45.659   8.6239   41.390   6.8719   57.598   5.8128 -16.20727 9.000683 
1 1 1   18    1    6 o   70.487   3.8468   66.427   7.0544   72.534   10.369   61.165   9.6252   72.801   5.4944   66.780   5.5699 6.021141 7.823838 
1 1 1   18    1    7 o   51.706   4.2837   36.111   5.7322   35.418   7.9305   36.869   8.2949   50.334   6.1618   51.278   6.3285 -0.9435158 8.832750 
1 1 1   18    1    8 o   67.622   3.9294   61.450   6.9093   70.177   9.8043   52.839   9.7384   71.479   5.2899   61.439   6.1522 10.04000 8.113667 
1 1 1   18    1    9 o   62.610   3.9456   52.839   6.4184   49.399   8.7479   56.849   9.4462   59.536   5.6959   63.879   5.7232 -4.342976 8.074555 
1 1 1   18    1   10 o   30.494   5.5468   13.217   4.2545   11.828   5.6797   14.993   6.4221   28.019   7.5790   31.432   7.8477 -3.413095 10.90995 
1 1 1   18    1   11 o   51.208   4.3728   35.892   5.7917   37.923   8.0021   33.657   8.3932   51.602   6.0530   48.009   6.8920 3.593204 9.172762 
1 1 1   18    1   12 o   22.394   6.6060   7.4084   4.1277   1.5368   5.3612   15.956   6.4685   16.850   7.1106   32.185   7.7816 -15.33426 10.54105 
1 1 1   18    1   13 o   21.531   6.7036   6.8611   4.1728   2.4927   5.1746   14.984   7.0564   17.329   7.1216   30.539   8.5232 -13.20987 11.10685 
1 1 1   18    1   14 o   48.687   4.7406   33.205   5.9511   31.673   8.3943   34.752   8.4382   45.552   7.3031   48.087   6.9186 -2.534363 10.05994 
1 1 1   18    1   15 o   29.017   6.8086   12.998   5.0707   5.2682   6.8647   22.280   7.5223   20.622   8.3025   37.284   7.9674 -16.66218 11.50697 
1 1 1   18    1   16 o   27.941   6.9729   12.224   5.0718   12.104   7.4472   12.328   6.9263   26.658   9.0066   27.040   8.6650 -0.3822384 12.49809 
1 1 1   18    2    0 o   17.730   6.3914   3.7134   3.7845   3.7109   5.0529   3.7165   5.7116   19.023   7.2806   19.701   7.6863 -0.6786194 10.58711 
1 1 1   18    2    1 o   22.574   6.5018   7.1577   4.0414   2.1441   5.2562   14.408   6.3208   17.762   7.2243   31.551   7.7316 -13.78928 10.58148 
1 1 1   18    2    4 o   27.614   6.5495   10.895   4.6517   12.795   6.5200   8.9258   6.6386   29.553   8.1733   25.348   8.5039 4.205009 11.79488 
1 1 1   18    2    5 o   33.818   5.2826   15.827   4.5129   15.247   6.0685   16.545   6.7501   32.427   7.3374   33.613   7.8346 -1.185703 10.73397 
1 1 1   18    2    6 o   68.048   3.7856   61.906   6.7007   59.534   9.2465   64.528   9.7239   65.931   5.4181   68.625   5.4713 -2.694008 7.700060 
1 1 1   18    2    7 o   82.383   3.6625   90.501   7.8797   83.104   10.624   99.547   11.748   77.944   5.2496   85.298   5.3002 -7.353378 7.459919 
1 1 1   18    2    8 f   81.955   3.6786   89.773   7.8733   77.552   10.531  105.259   11.855   75.008   5.4126   87.605   5.2052 -12.59609 7.509295 
1 1 1   18    2    9 o   15.803   6.2843   2.1865   3.8830   4.9386   5.2536  -1.1270   5.7645   20.066   7.4799   15.686   6.9822 4.380218 10.23235 
1 1 1   18    2   10 o   20.714   6.7755   6.0668   4.2218   5.3526   5.7335   6.9128   6.2397   20.721   7.7963   22.542   8.1943 -1.820539 11.31059 
1 1 1   18    2   11 o   27.076   5.9621   10.673   4.1018   11.523   5.7373   9.7848   5.8665   27.453   7.6938   25.382   7.9560 2.070065 11.06762 
1 1 1   18    2   12 o   12.075   5.5624  -2.4650   4.0575  -5.5836   5.5021   1.2527   6.0074   12.791   6.0756   17.346   7.4304 -4.554942 9.598116 
1 1 1   18    2   13 o   27.072   6.8404   11.135   4.8380   7.0486   6.5535   16.029   7.1722   22.358   8.3502   31.525   8.5124 -9.166391 11.92421 
1 1 1   18    2   14 f   63.768   4.2156   56.100   6.9807   62.523   10.276   50.596   9.5122   65.510   6.0759   58.661   6.3084 6.849655 8.758529 
1 1 1   18    2   15 o   12.110   5.6834  -3.5655   4.5557   0.8118   6.3508  -8.2058   6.5387   17.015   7.4608   12.996   6.2886 4.019493 9.757526 
1 1 1   18    2   16 o   29.141   6.7928   13.186   5.0741   15.318   7.3919   11.286   6.9776   29.891   8.8465   25.920   8.7183 3.971302 12.42047 
1 1 1   18    3    0 o   93.888   3.5931  116.841   8.8099  112.910   12.339  120.928   12.582   91.426   5.1894   94.674   5.1079 -3.248100 7.281524 
1 1 1   18    3    1 o   40.061   4.7466   21.794   4.8694   25.967   6.9100   17.678   6.8629   43.189   6.3129   34.969   7.7214 8.219856 9.973604 
1 1 1   18    3    4 o   56.030   4.0185   42.079   5.8409   41.065   8.1847   43.132   8.3382   54.582   5.8322   55.973   5.7878 -1.391273 8.216627 
1 1 1   18    3    5 f   94.278   3.5838  118.182   8.8237  113.629   12.006  123.528   13.011   91.520   5.0429   95.287   5.2490 -3.766342 7.278914 
1 1 1   18    3    6 o   91.738   3.6109  112.071   8.6509  107.849   11.853  116.883   12.654   88.994   5.1218   92.556   5.2570 -3.562210 7.339569 
1 1 1   18    3    7 o   63.553   3.8689   54.241   6.3906   44.403   8.4510   67.380   9.7665   56.496   5.8107   69.983   5.3852 -13.48640 7.922386 
1 1 1   18    3    8 o  104.749   3.6289  146.687   9.9270  145.007   13.741  148.521   14.357  102.976   5.1096  103.919   5.3080 -0.9422455 7.367685 
1 1 1   18    3    9 o   68.633   3.9661   63.601   7.0784   67.388   10.266   60.169   9.7733   69.456   5.7101   65.568   5.7663 3.888153 8.115129 
1 1 1   18    3   10 o   46.572   4.8050   29.979   5.7600   26.276   8.1390   33.695   8.1528   41.819   7.7375   48.254   6.6459 -6.434986 10.19984 
1 1 1   18    3   11 o   72.229   5.7281   73.613   10.716   0.0000   0.0000   73.613   10.716  ?   ?    72.229   5.7281 0.000000 5.728141 
1 1 1   18    3   12 o   17.029   6.7549   2.9180   4.4759   3.5489   6.2444   2.2513   6.4191   19.247   7.8563   18.424   7.7779 0.8226929 11.05519 
1 1 1   18    3   13 o   31.573   6.4350   14.903   5.1258   16.787   7.1991   12.967   7.3000   32.174   8.4569   28.079   8.8849 4.094433 12.26625 
1 1 1   18    3   14 f   44.272   4.8024   27.651   5.4634   27.495   7.6848   27.810   7.7687   42.301   7.2153   42.509   7.2586 -0.2083893 10.23463 
1 1 1   18    3   15 o   19.539   7.1199   5.3968   4.7147   2.7210   6.5253   8.3193   6.8196   18.434   7.8154   23.146   8.5429 -4.711645 11.57854 
1 1 1   18    4    0 o   45.011   4.5247   27.364   5.2467   30.020   7.3552   24.613   7.4863   46.518   6.2096   41.661   7.1376 4.856876 9.460672 
1 1 1   18    4    1 o   63.172   3.8882   53.281   6.3834   46.795   8.6444   61.058   9.4666   58.430   5.7391   66.949   5.4620 -8.519222 7.922823 
1 1 1   18    4    3 o   41.252   4.6750   23.135   4.9475   25.954   6.7055   19.767   7.3298   43.151   6.1220   36.826   7.8608 6.325497 9.963482 
1 1 1   18    4    4 o   79.240   3.6785   83.554   7.6122   94.330   10.878   73.214   10.656   83.391   5.0183   73.077   5.6270 10.31380 7.539679 
1 1 1   18    4    5 o   66.794   5.5744   61.322   9.6348   0.0000   0.0000   61.322   9.6348  ?   ?    66.794   5.5744 0.000000 5.574360 
1 1 1   18    4    6 o   63.833   3.9657   54.759   6.5781   49.582   9.0172   60.648   9.6176   59.740   5.8551   66.276   5.6093 -6.535789 8.108431 
1 1 1   18    4    7 o   63.701   4.0163   54.690   6.6472   50.687   8.8805   59.790   10.024   60.374   5.6998   65.448   5.9292 -5.074078 8.224602 
1 1 1   18    4    8 o   87.033   3.7251  101.522   8.4669   97.991   11.766  105.314   12.193   84.197   5.3793   87.301   5.3742 -3.103882 7.603845 
1 1 1   18    4    9 o   18.447   6.7094   4.2900   4.1839   1.6360   5.6651   7.4746   6.2057   17.407   7.3256   23.081   8.1988 -5.673798 10.99477 
1 1 1   18    4   10 o   62.263   4.1188   52.745   6.6594   48.883   9.1842   57.027   9.6703   58.560   6.0948   63.444   5.9043 -4.883888 8.485658 
1 1 1   18    4   11 f   42.294   5.1534   25.130   5.5743   21.215   7.5753   29.753   8.2321   37.006   8.0662   44.587   7.3242 -7.581390 10.89524 
1 1 1   18    4   12 o   46.388   4.7639   30.038   5.6892   29.159   8.0134   30.932   8.0785   43.958   7.2321   45.456   7.0323 -1.498505 10.08742 
1 1 1   18    4   13 o   59.971   4.3982   49.850   6.8403   49.332   9.4563   50.419   9.9068   57.895   6.3591   58.257   6.6297 -0.3621025 9.186431 
1 1 1   18    4   14 o   54.580   4.5450   41.676   6.4194   40.337   8.8035   43.196   9.3809   51.803   6.6618   53.390   6.8887 -1.587158 9.582988 
1 1 1   18    4   15 o   44.815   5.2419   28.877   6.0190   25.265   8.3219   32.840   8.7161   39.243   8.3752   45.728   7.5632 -6.484577 11.28476 
1 1 1   18    5    0 o   43.588   6.8555   26.805   7.5461   0.0000   0.0000   26.805   7.5461  ?   ?    43.588   6.8555 0.000000 6.855520 
1 1 1   18    5    3 o   14.850   6.0763   1.3303   3.7468   1.5994   4.9434   0.9669   5.7437   16.777   6.9345   17.294   7.3322 -0.5172081 10.09204 
1 1 1   18    5    4 o   55.287   4.2252   41.203   6.0543   37.989   8.1459   45.168   9.0493   52.208   6.0889   56.921   6.1873 -4.712345 8.680840 
1 1 1   18    5    5 o   63.050   3.9722   53.431   6.5070   56.587   9.1555   50.211   9.2499   64.057   5.5270   60.047   5.9781 4.010193 8.141583 
1 1 1   18    5    6 o   44.342   4.5522   26.852   5.1967   29.828   7.2367   23.683   7.4670   45.951   6.1878   40.237   7.3779 5.713425 9.629246 
1 1 1   18    5    7 o   30.530   5.9434   13.342   4.5682   10.052   6.1174   17.488   6.8683   25.970   8.1217   34.096   7.8726 -8.126005 11.31108 
1 1 1   18    5    8 o   12.947   5.7380  -0.8198   3.8523   0.0341   5.1819  -1.8749   5.7598   15.620   6.7965   15.173   6.8479 0.4468899 9.648120 
1 1 1   18    5    9 o   40.047   4.9579   22.345   5.0744   35.170   7.4350   11.162   6.9429   49.815   5.8252   26.885   8.6817 22.93004 10.45489 
1 1 1   18    5   10 o   61.689   4.1829   51.923   6.6989   48.270   9.2800   55.898   9.6801   57.997   6.2244   62.647   5.9897 -4.650463 8.638298 
1 1 1   18    5   11 o   30.765   6.2739   13.975   4.8699   14.980   6.8843   12.968   6.8898   30.651   8.3663   28.454   8.5681 2.197451 11.97530 
1 1 1   18    5   12 o   21.363   7.2402   6.7616   4.8126   9.3710   6.9155   4.3111   6.7017   24.489   8.6597   19.989   8.1467 4.500113 11.88946 
1 1 1   18    5   13 o   51.620   4.7543   37.473   6.3370   46.061   9.1109   29.424   8.8200   55.763   6.3707   42.872   8.1761 12.89093 10.36508 
1 1 1   18    5   14 o   22.933   7.1804   8.2015   4.7800   10.516   6.5559   5.5741   6.9844   25.308   8.4510   20.876   8.3852 4.431999 11.90508 
1 1 1   18    6    0 o   24.701   7.8674   8.6476   5.7165   8.6476   5.7165   0.0000   0.0000   24.701   7.8674  ?   ?  0.000000 7.867423 
1 1 1   18    6    2 o   33.330   5.6875   15.554   4.7729   18.028   6.5933   12.831   6.9181   35.215   7.4044   29.379   8.5198 5.836008 11.28770 
1 1 1   18    6    3 o   21.462   6.3656   6.5224   3.8242   4.7056   4.8492   9.5108   6.2194   19.680   7.2132   25.644   8.2103 -5.964691 10.92878 
1 1 1   18    6    4 o   10.863   5.0298  -2.5550   3.3805  -4.0748   4.3302  -0.1833   5.4095   11.769   5.5289   15.915   6.9343 -4.146143 8.868649 
1 1 1   18    6    5 o  104.276   3.5946  145.228   9.7887  145.600   13.951  144.867   13.738  103.047   5.2008  102.979   5.1084 0.6709290E-01 7.290064 
1 1 1   18    6    6 o   10.791   5.0324  -2.9255   3.4794  -5.5133   4.4355   1.2147   5.6103   11.198   5.3566   17.104   7.2488 -5.906011 9.013227 
1 1 1   18    6    7 o   45.756   4.5934   28.749   5.4148   26.830   7.6084   30.718   7.7078   42.832   7.0471   46.187   6.5760 -3.355316 9.638755 
1 1 1   18    6    8 o   35.728   5.1812   17.937   4.6932   13.702   6.2738   23.317   7.0721   29.863   7.9164   39.724   7.0766 -9.860647 10.61828 
1 1 1   18    6    9 o   34.869   5.2750   17.193   4.6533   23.270   6.8298   11.928   6.3572   39.738   6.8272   27.693   8.2058 12.04544 10.67453 
1 1 1   18    6   10 o   29.649   6.0984   12.909   4.5643   15.328   6.5687   10.649   6.3469   31.260   8.0100   26.092   8.2877 5.167271 11.52586 
1 1 1   18    6   11 o   82.531   3.9646   92.834   8.5450   88.049   11.645   98.417   12.578   78.464   5.7222   82.805   5.8545 -4.341087 8.186476 
1 1 1   18    6   12 o   14.882   6.2708   1.2355   4.1599   2.9880   5.6843  -0.7853   6.1041   18.023   7.4418   15.853   7.1111 2.170079 10.29312 
1 1 1   18    6   13 o   35.478   6.3370   18.900   5.6559   18.378   7.6695   19.521   8.3742   33.044   8.7495   33.622   9.2481 -0.5776978 12.73111 
1 1 1   18    7    1 o   72.061   5.5373   71.384   10.341   0.0000   0.0000   71.384   10.341  ?   ?    72.061   5.5373 0.000000 5.537315 
1 1 1   18    7    2 o   51.087   4.2108   35.280   5.5678   33.134   7.6296   37.725   8.1437   48.583   6.1512   51.892   6.1276 -3.308308 8.682481 
1 1 1   18    7    3 o   48.202   4.2725   31.514   5.3225   35.438   7.4925   27.516   7.5623   50.380   5.8007   43.777   6.8383 6.602543 8.967168 
1 1 1   18    7    4 o   40.776   4.7078   22.841   4.9211   24.075   6.8557   21.530   7.0683   40.935   6.6405   38.296   7.3346 2.639595 9.894077 
1 1 1   18    7    5 o   21.704   6.8387   6.7465   4.3283   7.1691   5.9560   6.2735   6.3009   22.763   8.0379   22.051   8.1971 0.7119846 11.48044 
1 1 1   18    7    6 o  100.062   3.6202  134.250   9.4601  142.693   13.688  126.530   13.089  101.676   5.1720   95.642   5.2607 6.034081 7.377299 
1 1 1   18    7    7 o   32.368   5.6074   14.953   4.5682   12.512   6.0868   18.102   6.9124   28.542   7.8984   34.420   7.8623 -5.877970 11.14450 
1 1 1   18    7    8 o   36.199   4.9801   18.363   4.5833   16.749   6.1147   20.434   6.9239   33.354   7.2286   36.782   7.4633 -3.428181 10.39006 
1 1 1   18    7    9 o   22.039   6.9496   7.2022   4.4692   8.2961   6.2041   6.0222   6.4435   23.581   8.2123   21.480   8.2215 2.101206 11.62047 
1 1 1   18    7   10 o   59.932   4.2878   49.494   6.6666   47.570   9.0147   51.816   9.9040   57.237   6.1260   59.401   6.4901 -2.163395 8.924587 
1 1 1   18    7   11 o   19.773   7.0045   5.5687   4.5265   8.0708   6.0025   2.2699   6.8921   22.952   8.0730   18.586   7.9601 4.366089 11.33745 
1 1 1   18    7   12 o   22.026   7.2027   7.4590   4.7710   12.085   6.9646   3.3681   6.5491   26.882   8.6968   18.948   7.9189 7.934414 11.76196 
1 1 1   18    7   13 o   43.806   5.2760   27.640   5.9144   22.238   8.0604   33.941   8.7051   36.515   8.5954   46.662   7.3899 -10.14683 11.33538 
1 1 1   18    8    1 o   39.103   7.0831   22.208   6.9668   22.208   6.9668   0.0000   0.0000   39.103   7.0831  ?   ?  0.000000 7.083066 
1 1 1   18    8    2 o   49.101   4.4378   32.837   5.6290   30.141   7.5854   36.142   8.3977   45.973   6.4992   50.378   6.5371 -4.405163 9.218101 
1 1 1   18    8    3 o   36.770   5.2646   18.889   4.9112   19.040   6.6975   18.713   7.2231   35.861   7.3971   35.192   8.0358 0.6686821 10.92210 
1 1 1   18    8    4 o   38.287   5.0660   20.410   4.9410   23.408   6.7823   17.020   7.2128   40.178   6.6999   33.277   8.3214 6.900436 10.68341 
1 1 1   18    8    5 o   66.262   3.9515   59.409   6.8069   77.742   10.423   45.777   8.9881   74.756   5.3749   56.724   6.1668 18.03231 8.180411 
1 1 1   18    8    6 o   58.815   4.1190   47.089   6.2867   41.167   8.4210   54.546   9.4491   53.684   6.1158   62.037   5.9035 -8.353775 8.500247 
1 1 1   18    8    7 o   68.039   3.9207   62.812   6.9370   62.701   9.6871   62.928   9.9384   66.688   5.6145   66.679   5.7640 0.9216309E-02 8.046483 
1 1 1   18    8    8 o   45.396   4.7225   28.684   5.5167   20.126   7.2469   40.479   8.5074   35.976   7.9273   52.822   6.2909 -16.84697 10.12013 
1 1 1   18    8    9 o   30.948   6.1210   14.163   4.7718   11.822   6.2621   17.405   7.3689   27.191   8.1641   32.731   8.5332 -5.540310 11.80969 
1 1 1   18    8   10 o   50.672   4.6285   35.918   6.0573   37.189   8.4962   34.605   8.6383   49.853   6.6952   47.651   7.1632 2.201305 9.804957 
1 1 1   18    8   11 o   42.223   5.2331   25.586   5.6467   22.027   7.7861   29.535   8.2012   36.727   8.3117   43.507   7.4883 -6.779537 11.18744 
1 1 1   18    8   12 o   34.465   6.2677   17.867   5.4335   20.273   7.6325   15.395   7.7367   34.936   8.4564   29.797   9.1034 5.139292 12.42511 
1 1 1   18    9    0 o   34.160   5.3044   16.350   4.5786   18.832   6.1889   13.350   6.8050   35.971   6.8383   29.567   8.4119 6.403496 10.84072 
1 1 1   18    9    1 o   21.653   6.7303   6.7291   4.2081   22.851   6.5719  -4.4741   5.4785   39.818   6.5475   13.394   6.2690 26.42395 9.064781 
1 1 1   18    9    2 o   13.244   6.2253  -4.8182   5.5027   0.0000   0.0000  -4.8182   5.5027  ?   ?    13.244   6.2253 0.000000 6.225267 
1 1 1   18    9    3 o   67.977   3.8470   62.390   6.8014   63.601   9.6308   61.186   9.6066   67.490   5.5123   66.108   5.6177 1.382248 7.870447 
1 1 1   18    9    4 o   21.686   6.7145   6.8478   4.1930   12.841   6.2436   1.9246   5.6589   28.857   8.0045   17.552   7.3506 11.30449 10.86754 
1 1 1   18    9    5 o   39.767   4.9024   22.058   4.9834   19.375   6.4858   25.924   7.7864   35.997   7.1513   41.568   7.4462 -5.570080 10.32411 
1 1 1   18    9    6 o   11.575   5.3465  -2.4788   3.7864  -0.6364   4.9873  -4.9858   5.8177   14.739   6.5307   13.510   6.3660 1.228854 9.120133 
1 1 1   18    9    7 f   97.217   3.7126  127.856   9.4257  135.877   13.582  120.405   13.091   98.340   5.3084   92.382   5.4504 5.957794 7.608277 
1 1 1   18    9    8 o   32.026   6.3493   15.300   5.1227   11.748   7.1787   18.987   7.3124   26.819   8.8382   34.389   8.2483 -7.570490 12.08924 
1 1 1   18    9    9 o   61.042   4.3678   51.704   6.9169   60.218   10.221   44.510   9.3952   64.072   6.1851   54.475   6.7486 9.596706 9.154196 
1 1 1   18    9   10 o   31.585   6.5440   15.191   5.2204   15.782   7.4306   14.615   7.3357   30.493   8.8259   29.329   8.8431 1.163591 12.49392 
1 1 1   18    9   11 o   46.685   5.1232   31.208   6.1436   28.460   8.5963   34.076   8.7833   41.931   8.1437   46.675   7.4568 -4.743481 11.04187 
1 1 1   18   10    0 o   47.027   4.4506   30.305   5.4009   31.393   7.3184   29.005   8.0036   46.930   6.1167   44.439   7.1382 2.491489 9.400414 
1 1 1   18   10    1 o   44.883   4.4890   27.682   5.1911   24.424   7.1212   31.376   7.5832   40.784   6.9343   46.691   6.3865 -5.907021 9.427225 
1 1 1   18   10    2 o   15.840   6.9118   0.0654   5.3919   0.0654   5.3919   0.0000   0.0000   15.840   6.9118  ?   ?  0.000000 6.911817 
1 1 1   18   10    3 f   39.609   5.1879   22.051   5.2374   17.761   7.1018   27.166   7.7549   33.811   8.1406   42.735   7.2048 -8.924259 10.87101 
1 1 1   18   10    4 o   29.896   5.8485   12.971   4.4026   14.255   6.1064   11.581   6.3533   30.397   7.6873   27.217   8.2349 3.179829 11.26541 
1 1 1   18   10    5 o   50.715   4.4397   35.506   5.8209   41.415   8.4882   30.260   7.9976   53.502   6.1894   45.036   7.0296 8.465504 9.366062 
1 1 1   18   10    6 o   48.521   4.6308   32.798   5.7966   30.251   8.1470   35.410   8.2493   44.686   7.2280   48.912   6.6289 -4.226471 9.807478 
1 1 1   18   10    7 o   43.492   5.2228   26.966   5.8134   29.877   8.6296   24.547   7.8661   43.670   7.8557   39.447   7.9110 4.222660 11.14886 
1 1 1   18   10    8 o   57.466   4.4852   46.067   6.6777   56.765   10.064   37.653   8.9255   61.972   6.3065   49.663   7.0824 12.30864 9.483251 
1 1 1   18   10    9 o   52.518   6.8541   41.875   9.1763   0.0000   0.0000   41.875   9.1763  ?   ?    52.518   6.8541 0.000000 6.854056 
1 1 1   18   10   10 o   23.712   7.1332   8.8631   4.7771   8.8778   6.8430   8.8491   6.6719   23.569   8.5793   23.525   8.4853 0.4410744E-01 12.06670 
1 1 1   18   11    0 o   26.227   6.4872   10.208   4.4186   9.7287   5.9966   10.777   6.5358   25.253   8.0594   26.382   8.4133 -1.128986 11.65064 
1 1 1   18   11    1 o   32.127   5.8734   14.926   4.7462   21.624   6.9781   9.1590   6.4743   37.916   7.3123   24.631   8.3974 13.28537 11.13493 
1 1 1   18   11    2 f   25.866   6.6649   10.037   4.5301   16.103   7.0308   5.7317   5.9237   31.890   8.3455   20.946   7.9148 10.94345 11.50180 
1 1 1   18   11    3 o   57.273   6.1235   47.356   9.0170   0.0000   0.0000   47.356   9.0170  ?   ?    57.273   6.1235 0.000000 6.123499 
1 1 1   18   11    4 o   12.442   5.6254  -1.4153   3.9067  -1.5246   5.5300  -1.3064   5.5199   14.806   6.6936   14.924   6.7225 -0.1173544 9.486629 
1 1 1   18   11    5 o   30.605   6.2223   13.969   4.8037   10.940   6.9141   16.795   6.6790   25.974   8.6788   32.448   7.9455 -6.473942 11.76655 
1 1 1   18   11    6 o   29.137   6.9000   13.113   5.1693   20.668   7.5120   6.3170   7.1244   35.723   8.2225   21.651   8.5430 14.07275 11.85719 
1 1 1   18   11    7 o   17.820   6.9214   3.8552   4.6154   2.1647   6.5275   5.5453   6.5267   18.061   7.7412   20.614   8.1632 -2.553404 11.25005 
1 1 1   18   11    8 o   46.999   4.8691   31.349   5.8896   31.561   8.4906   31.151   8.1766   44.865   7.5122   44.839   7.2285 0.2618027E-01 10.42515 
1 1 1   18   12    0 o   41.419   5.0222   24.150   5.3213   19.949   7.6424   28.103   7.4138   35.397   8.3947   43.549   6.7363 -8.151939 10.76324 
1 1 1   18   12    1 o   45.830   4.8156   29.407   5.6775   35.106   8.6329   25.063   7.5367   48.399   7.0362   40.515   7.3957 7.884232 10.20805 
1 1 1   18   12    2 o   51.723   6.2938   39.230   8.3261   0.0000   0.0000   39.230   8.3261  ?   ?    51.723   6.2938 0.000000 6.293779 
1 1 1   18   12    3 o   32.288   8.7318   17.304   7.5400   17.304   7.5400   0.0000   0.0000   32.288   8.7318  ?   ?  0.000000 8.731809 
1 1 1   18   12    4 o   30.374   6.3710   13.927   4.8923   19.306   7.4342   9.8185   6.4976   34.340   8.3667   24.701   8.4125 9.639071 11.86473 
1 1 1   18   12    5 o   35.311   5.8445   18.394   5.2010   20.619   7.7907   16.606   6.9856   35.223   8.5546   31.678   8.3324 3.544441 11.94198 
1 1 1   18   12    6 o   20.621   7.0162   6.3931   4.5196   5.3350   6.1672   7.6207   6.6426   20.188   7.9540   22.416   8.3999 -2.227530 11.56821 
1 1 1   18   12    7 o   47.182   4.8197   31.608   5.8554   34.594   8.4793   28.887   8.0955   47.334   7.0767   42.786   7.5196 4.547558 10.32584 
1 1 1   18   13    0 o   12.899   5.8336  -1.3823   4.2054  -2.4760   6.5237  -0.6046   5.5009   15.433   7.0884   15.238   6.7989 0.1945887 9.821909 
1 1 1   18   13    1 o   23.349   6.9910   8.4362   4.5965   8.2740   7.0945   8.5535   6.0343   23.284   8.6896   23.387   8.1017 -0.1026783 11.88055 
1 1 1   18   13    2 o   28.267   6.7188   12.326   4.8869   21.156   7.4386   5.6208   6.4819   36.157   8.0811   20.664   8.1502 15.49307 11.47736 
1 1 1   18   13    3 o   32.780   6.2566   16.180   5.1605   10.447   6.9906   23.046   7.6502   25.136   8.7194   37.789   8.0011 -12.65322 11.83404 
1 1 1   18   13    4 o   26.486   8.9197   11.933   7.3039   0.0000   0.0000   11.933   7.3039  ?   ?    26.486   8.9197 0.000000 8.919694 
1 1 1   18   13    5 o   16.029   6.6806   2.0314   4.6426   0.0741   6.0898   4.7475   7.1739   16.181   7.1910   20.221   8.3556 -4.039112 11.02386 
1 1 1   18   14    0 o   19.462   7.0980   5.3801   4.6873   10.200   6.8566   1.1514   6.4223   24.862   8.6347   17.239   7.5321 7.623148 11.45824 
1 1 1   18   14    1 o   29.166   6.7319   13.185   5.0236   6.6333   6.5592   22.482   7.8131   21.458   8.2744   36.951   8.2995 -15.49258 11.71947 
1 1 1   18   14    2 o   36.910   5.6805   20.049   5.2999   20.221   7.4123   19.870   7.5808   34.969   8.2501   34.430   8.4856 0.5386467 11.83510 
1 1 1   19  -14    0 o   12.249   5.6314  -1.1701   4.1305 -11.8011   5.6621   10.923   6.0388   10.233   5.1147   23.648   8.1097 -13.41474 9.587902 
1 1 1   19  -14    1 o   13.971   6.0979   1.1094   4.1996   0.1718   5.3973   2.5480   6.6856   14.544   6.5905   16.935   7.5297 -2.390683 10.00658 
1 1 1   19  -14    2 o   13.944   6.1957   0.5895   4.5188   12.214   6.4007 -10.9618   6.3805   24.864   8.3501   11.331   5.6251 13.53293 10.06808 
1 1 1   19  -14    3 o   11.340   5.3647  -3.0244   4.2067  -7.2027   5.5026   2.8521   6.5258   11.386   5.5675   17.090   7.5265 -5.703746 9.361917 
1 1 1   19  -13    0 o   19.558   7.0986   6.4152   4.6799   13.301   6.3938  -1.5305   6.8682   26.351   8.3128   15.183   7.0773 11.16771 10.91747 
1 1 1   19  -13    1 o   16.335   6.7038   3.2863   4.5775   3.5635   6.5494   3.0217   6.4003   17.760   7.6841   17.319   7.5445 0.4408779 10.76872 
1 1 1   19  -13    2 o   53.080   4.3302   40.734   5.9502   40.754   8.4955   40.714   8.3365   49.992   6.6738   50.195   6.5131 -0.2031288 9.325240 
1 1 1   19  -13    3 o   19.943   6.8429   6.6305   4.2998   7.8382   5.8901   5.2527   6.2913   21.078   7.9076   18.903   7.8190 2.174686 11.12057 
1 1 1   19  -13    4 o   14.955   6.3593   1.8942   4.3421   2.4004   6.2090   1.4096   6.0745   16.867   7.3869   16.143   7.1774 0.7246723 10.29962 
1 1 1   19  -13    5 o   12.318   5.7063  -1.8514   4.3593  -1.7008   5.9980  -2.0200   6.3467   14.369   6.6695   14.570   6.7956 -0.2017412 9.521701 
1 1 1   19  -13    6 o   13.243   5.9620  -0.3448   4.3348   5.0785   5.8555  -6.9208   6.4478   18.646   7.6090   12.742   6.1845 5.903675 9.805304 
1 1 1   19  -13    7 o   20.162   7.0612   6.8279   4.5899   13.567   6.1798  -1.4638   6.8547   27.067   8.1065   15.299   7.1110 11.76785 10.78343 
1 1 1   19  -12    0 o   23.495   7.0285   9.2956   4.6474   9.7728   6.3375   8.7405   6.8356   23.259   8.2829   22.210   8.4758 1.049017 11.85104 
1 1 1   19  -12    1 o   36.763   5.5262   20.487   5.1414   17.998   6.9367   23.522   7.6590   31.639   8.2941   36.505   8.2304 -4.865990 11.68464 
1 1 1   19  -12    2 o   17.584   6.7540   4.3937   4.3580   4.3871   5.7362   4.4027   6.7022   18.302   7.5069   18.819   7.9464 -0.5177765 10.93159 
1 1 1   19  -12    3 o   36.241   5.7323   20.094   5.2449   16.961   6.8623   24.495   8.1335   30.633   8.3495   36.834   8.6100 -6.200502 11.99353 
1 1 1   19  -12    4 o   31.245   6.3506   15.519   5.0053   18.881   7.1358   12.263   7.0227   32.369   8.3769   25.507   8.7455 6.861763 12.11023 
1 1 1   19  -12    5 o   17.547   6.9343   4.2133   4.7005   6.6538   6.3727   1.3011   6.9613   20.386   8.0684   17.006   7.6137 3.379910 11.09359 
1 1 1   19  -12    6 o   22.484   7.1879   8.5848   4.7683   3.4799   6.3690   15.096   7.1928   17.913   7.6614   28.128   8.8084 -10.21467 11.67411 
1 1 1   19  -12    7 o   30.992   6.8712   15.816   5.4154   9.5463   7.3068   23.457   8.0664   22.811   8.7493   35.685   8.7279 -12.87383 12.35825 
1 1 1   19  -12    8 o   36.594   6.0683   20.924   5.5961   23.737   7.8536   18.023   7.9758   36.285   8.4461   30.284   9.2411 6.001507 12.51939 
1 1 1   19  -12    9 o   16.808   6.8881   3.4067   4.8241   0.3066   6.3021   7.7938   7.4969   15.846   7.1562   21.374   8.6513 -5.528018 11.22748 
1 1 1   19  -11    0 o   24.008   7.1727   9.4693   4.8424   11.831   6.8125   7.0572   6.8844   25.767   8.6147   21.339   8.4050 4.428022 12.03566 
1 1 1   19  -11    1 o   21.031   7.2442   7.0505   4.8212   3.5230   6.5131   11.326   7.1705   18.486   7.8211   25.176   8.8253 -6.690128 11.79220 
1 1 1   19  -11    2 o   13.849   6.0377   0.4576   4.1067  -2.4070   5.3638   4.5155   6.3840   13.662   6.3294   19.145   7.8938 -5.482229 10.11802 
1 1 1   19  -11    3 o   51.031   4.7086   37.354   6.2043   41.270   8.6742   33.252   8.8779   51.566   6.5921   44.802   7.8752 6.764130 10.27011 
1 1 1   19  -11    4 o   18.630   6.9705   5.0393   4.5708   3.6148   6.0725   6.9015   6.9427   18.202   7.6179   21.190   8.4104 -2.987597 11.34752 
1 1 1   19  -11    5 o   24.278   6.9182   9.6169   4.5991   10.037   6.1805   9.0959   6.8845   24.037   8.2046   23.003   8.5649 1.033789 11.86056 
1 1 1   19  -11    6 o   18.674   7.1312   5.0450   4.8407   6.7839   6.5100   2.8945   7.2396   20.857   8.1865   18.403   8.0202 2.454098 11.46047 
1 1 1   19  -11    7 o   26.942   6.8966   11.877   4.8730   6.5906   6.2488   20.081   7.7842   20.563   8.0349   33.186   8.8279 -12.62285 11.93700 
1 1 1   19  -11    8 o   21.788   7.1020   7.8573   4.6399   12.353   6.2329   2.2692   6.9491   26.268   8.1953   17.694   7.7802 8.574530 11.30019 
1 1 1   19  -11    9 o   11.680   5.3840  -1.7624   3.8103  -0.8342   5.0802  -2.9561   5.7611   14.034   6.3730   13.715   6.4220 0.3194742 9.047491 
1 1 1   19  -11   10 o   32.192   6.2137   16.277   5.0347   21.477   7.4840   11.978   6.8046   34.782   8.3459   25.438   8.6093 9.343908 11.99053 
1 1 1   19  -10    0 o   20.559   7.0082   6.4596   4.5094   7.6976   6.1529   5.0230   6.6282   22.165   8.1250   19.992   8.1198 2.173275 11.48676 
1 1 1   19  -10    1 o   14.510   6.2960   0.5787   4.4221   1.9576   6.0024  -1.0582   6.5397   17.265   7.4124   15.952   7.2388 1.313206 10.36073 
1 1 1   19  -10    2 o   17.551   6.8063   3.8458   4.4578   4.1005   5.8214   3.4848   6.9315   18.767   7.6139   19.081   8.0704 -0.3143482 11.09520 
1 1 1   19  -10    3 o   62.676   4.3445   54.981   7.0672   51.671   9.6555   58.800   10.372   58.515   6.4242   62.400   6.4582 -3.885090 9.109272 
1 1 1   19  -10    4 o   36.955   5.4166   20.013   5.0723   24.227   6.9325   15.158   7.4411   39.384   6.9965   29.352   8.9191 10.03245 11.33582 
1 1 1   19  -10    5 o   15.276   6.4533   1.5626   4.4235   4.1150   6.0314  -1.4084   6.5073   18.835   7.7085   15.666   7.1519 3.169432 10.51526 
1 1 1   19  -10    6 o   34.344   5.6498   17.572   4.8910   17.909   6.5148   17.138   7.4040   32.982   7.7030   31.239   8.7350 1.743647 11.64632 
1 1 1   19  -10    7 o   37.977   5.5624   21.428   5.3532   18.106   7.1711   25.610   8.0451   32.344   8.4109   39.042   8.1536 -6.697609 11.71433 
1 1 1   19  -10    8 o   25.296   6.8398   10.332   4.6268   15.202   6.5892   5.5956   6.4984   29.581   8.2294   20.031   8.0732 9.549984 11.52820 
1 1 1   19  -10    9 o   13.655   6.0338   0.0643   4.2284   3.2201   6.0223  -3.0042   5.9384   17.827   7.5303   14.012   6.5481 3.814539 9.979111 
1 1 1   19  -10   10 o   45.909   5.2085   31.059   6.1341   40.875   9.0575   22.742   8.3372   50.490   7.0626   35.267   9.0171 15.22264 11.45373 
1 1 1   19  -10   11 o   18.738   6.7526   5.3271   4.2239   3.2221   5.8034   7.6984   6.1596   17.594   7.4099   21.570   8.0876 -3.975637 10.96882 
1 1 1   19   -9    0 o   40.571   5.5311   23.919   5.7077   23.262   7.7773   24.686   8.4026   37.920   8.0996   38.666   8.5485 -0.7452660 11.77627 
1 1 1   19   -9    1 o   14.899   6.3998   0.8418   4.4788  -3.2579   6.1731   5.3985   6.5081   14.541   6.7551   20.483   8.1388 -5.942767 10.57692 
1 1 1   19   -9    2 o   14.601   6.2867   0.6981   4.3408  -2.9418   5.8469   5.1681   6.4794   14.285   6.6144   20.277   8.1004 -5.991979 10.45780 
1 1 1   19   -9    3 o   39.367   5.6046   22.586   5.5993   21.933   7.3435   23.493   8.6543   37.035   7.8371   37.257   8.9964 -0.2216873 11.93129 
1 1 1   19   -9    4 f   42.343   5.1145   25.667   5.5410   24.971   7.3405   26.589   8.4481   40.062   7.2845   40.440   8.2781 -0.3781853 11.02688 
1 1 1   19   -9    5 o   35.173   5.6862   18.172   5.0448   14.208   6.7906   23.054   7.5364   29.135   8.4385   37.916   7.8689 -8.780710 11.53815 
1 1 1   19   -9    6 o   41.875   5.2784   25.337   5.6440   24.035   7.5573   26.979   8.4872   38.754   7.7381   40.571   8.2905 -1.816803 11.34065 
1 1 1   19   -9    7 o   15.354   6.3361   1.9696   4.1171   2.2234   5.4954   1.6447   6.2158   17.008   7.1892   17.269   7.4789 -0.2618294 10.37394 
1 1 1   19   -9    8 f   38.166   5.5693   21.493   5.3875   17.787   7.3833   25.713   7.8790   32.086   8.6253   39.676   7.8819 -7.590122 11.68419 
1 1 1   19   -9    9 f   14.072   6.0286   0.8985   3.9556  -4.1234   5.1356   8.2233   6.2023   12.549   5.9339   22.473   8.1697 -9.923971 10.09728 
1 1 1   19   -9   10 o   31.682   6.1802   15.460   4.9298   22.060   7.1724   9.5493   6.7871   36.478   7.7672   23.602   8.5513 12.87611 11.55225 
1 1 1   19   -9   11 o   31.335   6.4341   15.390   5.0888   11.895   7.0956   19.091   7.3021   25.656   8.7909   33.012   8.4379 -7.355879 12.18517 
1 1 1   19   -9   12 o   20.558   6.9839   6.7220   4.4780   10.216   6.2642   3.0707   6.4039   24.203   8.2600   18.005   7.6910 6.198324 11.28624 
1 1 1   19   -8    0 o   62.149   4.2092   53.211   6.7915   61.133   9.7965   45.881   9.4235   65.134   5.8206   55.631   6.6161 9.503464 8.812057 
1 1 1   19   -8    1 o   24.814   7.1595   9.5223   4.8965   10.848   6.7078   8.0103   7.1641   25.956   8.5429   23.269   8.7227 2.686932 12.20929 
1 1 1   19   -8    2 o   16.787   6.7828   2.6842   4.5996  -0.0153   5.9925   6.5551   7.1758   16.259   7.1838   22.032   8.6100 -5.772800 11.21331 
1 1 1   19   -8    3 o   39.260   5.3407   22.082   5.3337   22.833   7.2479   21.194   7.8773   38.386   7.4989   36.136   8.4911 2.250595 11.32843 
1 1 1   19   -8    4 o   42.183   5.2366   25.403   5.6446   26.839   7.8321   23.852   8.1424   41.658   7.4739   38.477   8.3436 3.181202 11.20153 
1 1 1   19   -8    5 o   66.024   4.1398   60.070   7.1018   52.683   9.5504   69.207   10.622   59.926   6.1919   69.018   5.9512 -9.092670 8.588131 
1 1 1   19   -8    6 o   21.325   6.8725   6.8737   4.3523   5.9831   5.8641   7.9660   6.4942   20.768   7.8683   22.880   8.3533 -2.111938 11.47552 
1 1 1   19   -8    7 o   46.946   4.8470   31.172   5.8569   26.259   8.0404   36.726   8.5487   40.661   7.8563   49.251   6.8303 -8.590862 10.41035 
1 1 1   19   -8    8 o   19.146   6.8641   5.2318   4.3592   10.977   6.2313  -0.2748   6.1006   25.796   8.2138   16.022   7.1536 9.773561 10.89220 
1 1 1   19   -8    9 o   45.294   7.5112   32.485   8.5735   0.0000   0.0000   32.485   8.5735  ?   ?    45.294   7.5112 0.000000 7.511236 
1 1 1   19   -8   10 o   34.616   5.9173   17.998   5.1571   18.255   6.9339   17.679   7.7149   33.016   8.1024   31.640   8.9410 1.375818 12.06605 
1 1 1   19   -8   11 o   20.832   7.0909   6.8126   4.6163   7.1258   6.2920   6.4475   6.7937   21.409   8.1410   20.970   8.3208 0.4389038 11.64094 
1 1 1   19   -8   12 o   17.413   6.8246   3.8714   4.5184   2.3864   6.2296   5.5197   6.5634   17.505   7.5340   20.039   8.1005 -2.534693 11.06252 
1 1 1   19   -8   13 o   21.269   7.0989   7.2599   4.6259   7.1068   6.4618   7.4209   6.6253   21.273   8.2100   21.582   8.3177 -0.3085098 11.68710 
1 1 1   19   -7    0 o   52.410   4.7057   38.157   6.3720   35.935   8.7120   40.713   9.3438   49.164   6.9815   52.339   7.0123 -3.174854 9.895185 
1 1 1   19   -7    1 o   14.007   6.1868  -0.4921   4.4409   1.4561   6.2300  -2.5045   6.3319   17.641   7.5620   15.366   7.0302 2.274901 10.32512 
1 1 1   19   -7    2 o   39.460   5.7066   22.374   5.7100   34.480   8.6854   13.160   7.5777   47.990   7.1484   28.424   9.0586 19.56531 11.53936 
1 1 1   19   -7    3 o   19.722   7.1828   5.2577   4.7975   2.4721   6.0609   9.9315   7.8506   18.174   7.6087   25.334   9.1942 -7.159887 11.93418 
1 1 1   19   -7    4 o   31.014   6.4401   14.337   5.0455   12.502   6.6782   16.777   7.7017   27.901   8.4431   31.974   8.8976 -4.072426 12.26595 
1 1 1   19   -7    5 o   37.138   5.5769   19.860   5.2417   28.836   7.6848   12.051   7.1678   43.846   6.9426   27.226   8.8243 16.62025 11.22801 
1 1 1   19   -7    6 o   63.057   4.2524   54.804   6.9618   52.534   9.4985   57.439   10.234   60.067   6.1415   62.613   6.3461 -2.545982 8.831259 
1 1 1   19   -7    7 o   59.696   4.3754   49.359   6.7736   43.070   9.1287   57.064   10.104   53.815   6.6361   62.382   6.2878 -8.567192 9.141889 
1 1 1   19   -7    8 o   24.099   6.8417   8.9508   4.5066   6.3694   5.9674   12.377   6.8750   21.211   7.9590   27.364   8.6185 -6.152515 11.73135 
1 1 1   19   -7    9 o   51.429   4.5765   37.091   6.0824   38.601   8.7013   35.648   8.5055   50.529   6.7638   48.381   6.9298 2.147957 9.683527 
1 1 1   19   -7   10 o   48.139   4.6934   32.791   5.8253   28.363   7.8619   38.181   8.6745   42.512   7.3472   49.966   6.8264 -7.453842 10.02904 
1 1 1   19   -7   11 o   19.819   6.9961   5.8757   4.5118   2.4650   5.8556   10.859   7.0782   17.453   7.4017   25.176   8.7716 -7.722853 11.47719 
1 1 1   19   -7   12 o   16.182   6.5598   2.7305   4.3172  -7.5566   5.3929   21.089   7.2042   11.513   5.6036   35.619   7.9467 -24.10588 9.723704 
1 1 1   19   -7   13 o   15.141   6.2735   1.9540   4.0600   5.6161   5.8884  -1.3647   5.6055   19.888   7.7919   14.574   6.6474 5.314373 10.24215 
1 1 1   19   -6    0 o   26.553   7.0236   10.628   4.9455   21.259   7.2773   1.5045   6.7413   37.349   7.7162   18.327   7.8614 19.02275 11.01552 
1 1 1   19   -6    1 o   17.574   6.8512   3.3270   4.5351   10.755   6.3725  -4.2957   6.4556   26.360   8.2968   14.735   6.8660 11.62591 10.76933 
1 1 1   19   -6    2 o   19.142   6.8592   4.8733   4.3525   2.4462   5.9067   7.7571   6.4384   18.151   7.5477   23.225   8.3403 -5.074030 11.24852 
1 1 1   19   -6    3 o   48.868   4.7141   33.090   5.9415   36.675   8.6148   29.837   8.2052   50.027   6.7677   44.688   7.2815 5.338482 9.940915 
1 1 1   19   -6    4 o   43.273   4.8923   26.152   5.4316   29.258   7.7619   23.171   7.6034   44.459   6.9095   38.889   7.7586 5.570309 10.38925 
1 1 1   19   -6    5 o   46.107   4.9342   29.737   5.8491   23.918   7.8176   37.137   8.8159   39.359   7.8806   50.074   6.9270 -10.71576 10.49225 
1 1 1   19   -6    6 o   49.969   4.5243   34.584   5.8399   36.528   8.3262   32.702   8.1932   49.878   6.5505   46.893   6.8963 2.984547 9.511444 
1 1 1   19   -6    7 o   41.898   4.9864   24.750   5.3488   22.569   7.2302   27.387   7.9496   38.301   7.4968   42.306   7.4684 -4.004669 10.58201 
1 1 1   19   -6    8 o   27.337   6.8764   11.447   4.9046   15.188   7.1013   8.0354   6.7820   30.472   8.5666   23.208   8.5268 7.264017 12.08686 
1 1 1   19   -6    9 o   22.100   6.9803   7.4268   4.5073   8.9672   6.1269   5.6098   6.6543   23.920   8.1689   20.912   8.2548 3.007374 11.61350 
1 1 1   19   -6   10 o   29.055   6.4742   12.854   4.7869   18.874   6.6497   6.3780   6.8964   34.536   7.5808   21.526   8.4328 13.00944 11.33932 
1 1 1   19   -6   11 f   14.440   6.2053   0.7815   4.2139   2.7008   5.4404  -2.0964   6.6620   17.377   7.2362   15.608   7.1668 1.769270 10.18458 
1 1 1   19   -6   12 o   67.599   4.0534   63.437   7.1227   61.131   9.8017   66.018   10.368   64.274   5.9054   66.654   6.0214 -2.379631 8.433965 
1 1 1   19   -6   13 o   17.054   6.5811   3.6872   4.1518   7.0682   5.9155   0.4049   5.8286   21.354   7.9416   15.942   7.0621 5.412502 10.62742 
1 1 1   19   -6   14 o   16.085   6.5494   2.6385   4.3262  -0.7085   6.3053   5.6156   5.9467   15.740   7.1286   19.939   7.8249 -4.199225 10.58518 
1 1 1   19   -5    0 o   31.220   6.2764   14.180   4.9398   8.8716   6.4580   21.667   7.6690   24.532   8.3867   37.699   8.0352 -13.16647 11.61474 
1 1 1   19   -5    1 o   73.936   3.9200   73.918   7.5419   77.367   10.784   70.617   10.551   74.348   5.5953   70.884   5.7494 3.464127 8.022639 
1 1 1   19   -5    2 o   26.299   6.7485   10.278   4.6580   12.365   6.5384   8.1266   6.6375   28.260   8.3078   23.799   8.4766 4.461075 11.86895 
1 1 1   19   -5    3 o   42.549   4.9288   25.182   5.3755   22.848   7.6228   27.492   7.5815   38.820   7.7899   43.262   6.9454 -4.441982 10.43649 
1 1 1   19   -5    4 o   31.947   5.8787   14.720   4.7239   15.582   6.9081   13.962   6.4743   31.595   8.2742   29.997   8.0825 1.598516 11.56676 
1 1 1   19   -5    5 o   15.288   6.2892   1.6200   4.0409   5.7656   5.6659  -2.6717   5.7648   20.907   7.7729   14.613   6.6940 6.294092 10.25800 
1 1 1   19   -5    6 o   25.480   7.1462   9.8557   4.9478   18.097   7.4061   3.2121   6.6493   33.819   8.4186   19.372   8.0279 14.44609 11.63268 
1 1 1   19   -5    7 o   39.367   5.3120   21.993   5.3218   20.234   7.3965   23.881   7.6628   35.952   8.0752   39.424   7.7190 -3.471710 11.17104 
1 1 1   19   -5    8 o   73.227   4.1200   73.416   7.8468   72.593   11.078   74.245   11.117   70.981   6.0332   71.848   5.9790 -0.8669128 8.493974 
1 1 1   19   -5    9 o   19.999   6.7080   5.7906   4.1307   9.4071   5.6991   1.7880   5.9956   24.556   7.8591   17.522   7.4623 7.033854 10.83748 
1 1 1   19   -5   10 o   46.439   4.8272   30.372   5.7688   26.139   7.7408   35.659   8.6515   41.059   7.4954   48.510   7.0343 -7.451729 10.27924 
1 1 1   19   -5   11 o   23.478   6.8809   8.5666   4.4914   2.4751   5.6565   18.960   7.3885   17.487   7.3374   33.865   8.3960 -16.37862 11.15031 
1 1 1   19   -5   12 o   25.941   6.7151   10.513   4.5846   9.3236   5.9951   12.189   7.1150   23.936   8.0810   26.671   8.7994 -2.735062 11.94705 
1 1 1   19   -5   13 o   17.619   6.5957   4.1783   4.0935   4.9059   5.8509   3.4806   5.7292   19.405   7.7149   18.122   7.4758 1.283381 10.74281 
1 1 1   19   -5   14 o   32.917   6.0848   16.441   5.0381   20.612   7.4682   12.958   6.8250   34.924   8.3090   27.290   8.5858 7.633633 11.94803 
1 1 1   19   -4    0 o   63.037   4.1448   53.823   6.7853   53.937   9.6290   53.711   9.5630   61.888   6.0345   61.780   6.0030 0.1076660 8.511868 
1 1 1   19   -4    1 o   82.842   3.8104   92.169   8.2435   88.295   11.549   96.193   11.770   79.663   5.5867   83.293   5.4409 -3.630440 7.798354 
1 1 1   19   -4    2 o   14.212   6.1279   0.1642   4.1364  -3.1240   5.7881   3.5963   5.9134   14.520   6.6720   19.287   7.7266 -4.766584 10.20860 
1 1 1   19   -4    3 o   14.390   6.1144   0.6194   4.0086   0.1356   5.6401   1.1131   5.6984   16.276   7.0865   17.048   7.2680 -0.7719383 10.15095 
1 1 1   19   -4    4 o   14.746   6.1937   0.9839   4.0371   0.6340   5.6803   1.3410   5.7387   16.652   7.1804   17.235   7.3193 -0.5831089 10.25333 
1 1 1   19   -4    5 o   12.776   5.7846  -1.6989   4.1487  -3.7860   5.5679   0.9063   6.2206   13.793   6.4104   17.439   7.5171 -3.645480 9.879264 
1 1 1   19   -4    6 o   30.630   6.4954   13.840   5.0346   15.820   7.1557   11.899   7.0847   31.679   8.4809   27.526   8.7575 4.153074 12.19100 
1 1 1   19   -4    7 o   18.458   7.0338   4.0631   4.7034   13.745   7.0387  -3.7473   6.3220   29.377   8.6153   14.786   6.8577 14.59026 11.01136 
1 1 1   19   -4    8 o   25.404   7.1708   9.8552   4.9653   1.8810   6.5789   20.409   7.5687   18.289   7.8034   35.993   8.2311 -17.70436 11.34214 
1 1 1   19   -4    9 o   54.002   4.4425   40.313   6.2096   38.496   8.6213   42.272   8.9514   51.115   6.6136   53.668   6.5208 -2.553051 9.287604 
1 1 1   19   -4   10 o   66.040   3.9765   59.692   6.8261   54.368   9.1249   66.458   10.286   61.509   5.7472   67.927   5.8557 -6.418079 8.204849 
1 1 1   19   -4   11 o   30.431   6.0345   13.781   4.6263   5.1283   5.9131   27.437   7.4282   20.003   7.8161   42.487   6.9340 -22.48386 10.44852 
1 1 1   19   -4   12 o   15.271   6.3516   1.7318   4.1847   3.4233   5.5570  -0.4838   6.3599   18.121   7.4056   16.181   7.2585 1.939503 10.36962 
1 1 1   19   -4   13 o   47.335   4.5149   31.605   5.5135   32.147   7.8691   31.082   7.7274   45.732   6.7955   44.962   6.7928 0.7696037 9.608362 
1 1 1   19   -4   14 o   74.320   5.7226   81.114   11.022   0.0000   0.0000   81.114   11.022  ?   ?    74.320   5.7226 0.000000 5.722649 
1 1 1   19   -3    0 o   29.435   6.4994   12.580   4.8625   17.750   7.0028   7.7663   6.7570   34.372   7.9582   23.796   8.5443 10.57666 11.67641 
1 1 1   19   -3    1 o   15.298   6.3382   1.3168   4.1438   1.3861   5.9728   1.2525   5.7538   17.685   7.4863   17.328   7.3423 0.3564911 10.48585 
1 1 1   19   -3    2 o   31.522   5.8989   14.186   4.6775   13.313   6.7449   14.995   6.4923   29.534   8.3650   31.514   7.9029 -1.980274 11.50775 
1 1 1   19   -3    3 o   42.480   4.9689   24.977   5.4083   32.407   8.0520   18.869   7.3002   47.458   6.6818   35.254   8.0996 12.20402 10.49999 
1 1 1   19   -3    4 o   42.211   5.1097   24.787   5.5179   26.310   8.0061   23.409   7.6157   42.074   7.5644   39.585   7.6436 2.488815 10.75384 
1 1 1   19   -3    5 o   65.718   4.1488   58.638   7.0838   67.206   10.595   51.712   9.5258   69.034   5.9347   60.358   6.1283 8.675961 8.530936 
1 1 1   19   -3    6 o   13.296   5.9595  -1.2597   4.2779  -0.8878   6.1346  -1.6118   5.9686   16.183   7.2031   15.540   6.9962 0.6426115 10.04153 
1 1 1   19   -3    7 o   29.258   6.2785   12.572   4.6537   22.573   7.3653   5.9265   6.0041   38.626   7.5722   21.276   7.9834 17.35034 11.00328 
1 1 1   19   -3    8 o   23.498   7.0745   8.2961   4.6975   10.233   6.8629   6.5885   6.4434   25.690   8.6463   22.036   8.2699 3.653618 11.96454 
1 1 1   19   -3    9 o   43.001   4.7857   25.828   5.2831   32.314   7.5559   19.624   7.3896   47.100   6.3008   35.289   8.1782 11.81102 10.32392 
1 1 1   19   -3   10 o   49.849   4.3266   34.321   5.5766   38.437   8.2223   30.815   7.5888   51.315   6.2658   45.676   6.5495 5.639065 9.063953 
1 1 1   19   -3   11 o   16.585   6.5989   2.8386   4.2837   2.4391   5.8196   3.3110   6.3284   17.750   7.4450   18.868   7.8263 -1.117268 10.80178 
1 1 1   19   -3   12 o   26.308   6.9969   10.837   4.8907   9.4500   6.8525   12.277   6.9823   24.221   8.6142   27.032   8.7039 -2.810780 12.24597 
1 1 1   19   -3   13 o   29.276   6.4346   13.157   4.7854   11.797   6.5875   14.676   6.9634   26.446   8.4479   29.352   8.5579 -2.906406 12.02514 
1 1 1   19   -3   14 o   44.245   4.9423   28.052   5.6130   33.879   8.3180   23.181   7.6057   46.694   7.0399   37.626   7.9872 9.067928 10.64687 
1 1 1   19   -2    0 o   48.647   4.5003   32.218   5.6525   28.879   7.9808   35.578   8.0070   44.743   7.0647   50.241   6.2368 -5.497856 9.423749 
1 1 1   19   -2    1 o   47.079   4.7639   30.352   5.7766   30.964   8.3509   29.790   7.9990   46.291   7.1372   45.499   6.9527 0.7924728 9.963970 
1 1 1   19   -2    2 o   50.922   4.5531   35.358   5.9910   38.982   8.5275   31.826   8.4185   52.482   6.3510   46.924   7.0911 5.558601 9.519404 
1 1 1   19   -2    3 o   61.111   4.2291   50.598   6.7078   56.807   9.7205   44.954   9.2683   63.704   5.9102   56.280   6.4208 7.423328 8.726861 
1 1 1   19   -2    4 o   43.903   4.9078   26.625   5.5307   29.485   7.8517   23.807   7.7919   45.112   6.8827   39.936   7.7507 5.176159 10.36559 
1 1 1   19   -2    5 o   95.293   3.7882  122.026   9.4274  119.807   13.254  124.299   13.412   92.857   5.4900   94.627   5.4504 -1.770584 7.736107 
1 1 1   19   -2    6 o   13.041   5.7483  -0.5907   3.8151   1.0309   5.0341  -2.7787   5.8475   16.143   6.8554   14.747   6.7505 1.395451 9.621093 
1 1 1   19   -2    7 o   32.296   5.7938   14.991   4.7070   13.743   6.5470   16.327   6.7722   29.730   8.1770   32.509   8.0252 -2.778818 11.45718 
1 1 1   19   -2    8 o   58.751   4.1902   47.164   6.3870   47.170   9.2874   47.158   8.7975   57.190   6.3243   57.493   5.9453 -0.3029327 8.680067 
1 1 1   19   -2    9 o   12.742   5.6512  -0.7042   3.7430   0.0235   4.9387  -1.6864   5.7376   15.107   6.6029   15.069   6.8146 0.3882027E-01 9.488741 
1 1 1   19   -2   10 f   48.249   4.5283   32.291   5.6391   31.855   7.7107   32.791   8.2683   46.524   6.5258   46.857   6.9690 -0.3328934 9.547421 
1 1 1   19   -2   11 o   21.667   6.8811   7.0624   4.3754   7.4967   5.9159   6.5378   6.5011   22.418   8.0006   21.702   8.2696 0.7159672 11.50634 
1 1 1   19   -2   12 o   33.697   6.0641   16.887   5.1402   12.180   6.8087   23.124   7.8381   27.052   8.5829   37.811   8.1758 -10.75854 11.85375 
1 1 1   19   -2   13 o   53.098   6.7419   42.862   9.1381   0.0000   0.0000   42.862   9.1381  ?   ?    53.098   6.7419 0.000000 6.741941 
1 1 1   19   -2   14 o   23.095   7.0219   8.4230   4.6112   10.723   6.9862   6.6474   6.1383   25.182   8.7177   21.208   8.0465 3.973719 11.86359 
1 1 1   19   -1    0 o   35.842   5.5589   17.979   5.0346   17.206   7.3169   18.674   6.9383   33.788   8.3422   35.546   7.6971 -1.758377 11.35066 
1 1 1   19   -1    1 o   42.308   5.0909   24.693   5.5120   33.864   8.2482   17.292   7.4094   48.796   6.6455   33.812   8.4224 14.98394 10.72849 
1 1 1   19   -1    2 o   58.849   4.1831   46.804   6.3870   41.209   8.6757   53.425   9.4374   54.087   6.2576   61.888   5.9111 -7.800797 8.608061 
1 1 1   19   -1    3 f   13.458   5.8305  -0.1062   3.7806  -2.0471   4.8235   2.9857   6.0878   13.754   6.2317   19.061   7.7661 -5.306193 9.957255 
1 1 1   19   -1    4 o   45.509   4.7953   28.490   5.6133   22.571   7.3025   37.039   8.7758   39.101   7.4229   50.753   6.7913 -11.65257 10.06087 
1 1 1   19   -1    5 o   49.658   4.6977   33.864   6.0198   40.855   8.2742   26.003   8.7743   53.793   5.9917   41.290   8.4226 12.50324 10.33635 
1 1 1   19   -1    6 o   44.119   4.7304   26.857   5.3652   22.353   7.1301   32.735   8.1460   38.819   7.3013   47.528   6.7529 -8.709225 9.945422 
1 1 1   19   -1    7 o   14.155   6.1007   0.2373   4.0959   2.1588   6.2399  -1.2174   5.4293   18.346   7.7027   15.050   6.7318 3.296041 10.22981 
1 1 1   19   -1    8 o   45.974   4.7650   29.325   5.6379   24.099   7.5285   35.998   8.5073   39.978   7.4861   49.623   6.7391 -9.644981 10.07262 
1 1 1   19   -1    9 o   49.749   4.5765   34.236   5.8792   29.658   8.0966   39.343   8.5509   44.513   7.2117   52.011   6.4324 -7.498234 9.663553 
1 1 1   19   -1   10 o   21.798   6.7058   7.0729   4.1898   6.4571   5.4864   7.9345   6.4897   21.354   7.6958   23.193   8.3683 -1.839901 11.36893 
1 1 1   19   -1   11 o   48.703   4.6902   33.163   5.8916   34.051   8.4202   32.312   8.2465   47.554   6.9886   46.257   7.0492 1.296963 9.926342 
1 1 1   19   -1   12 o   40.528   5.2959   23.612   5.4711   25.961   7.8526   21.397   7.6269   40.613   7.6852   36.304   8.2339 4.309906 11.26319 
1 1 1   19   -1   13 o   25.494   7.1040   10.285   4.9060   14.287   7.3643   7.0914   6.5784   28.799   8.8955   21.867   8.3220 6.931858 12.18137 
1 1 1   19   -1   14 o   25.177   6.9665   10.020   4.7354   10.603   6.9560   9.5170   6.4648   25.113   8.6985   24.082   8.3833 1.030132 12.08071 
1 1 1   19    0    0 o   59.953   4.1842   48.487   6.5100   57.299   9.4593   40.557   8.9730   64.356   5.6868   53.576   6.5495 10.77964 8.673845 
1 1 1   19    0    1 o   64.427   4.0665   55.889   6.8069   49.381   9.2614   63.533   10.038   59.468   6.0476   67.731   5.7288 -8.263332 8.330262 
1 1 1   19    0    2 o   42.132   4.8801   24.400   5.2702   28.075   7.5337   20.878   7.3751   44.307   6.7219   37.549   7.7768 6.757610 10.27927 
1 1 1   19    0    3 o   31.070   5.9789   13.781   4.6751   3.4586   5.8469   32.080   7.7848   19.232   7.6906   47.504   6.4412 -28.27249 10.03171 
1 1 1   19    0    4 o   45.602   4.7612   28.575   5.5866   24.220   7.5053   33.985   8.3660   40.599   7.3494   48.620   6.7727 -8.021065 9.994123 
1 1 1   19    0    5 o   24.427   6.9397   8.7897   4.6349   14.356   6.1531   1.4896   7.0468   30.863   7.6681   18.850   8.0604 12.01289 11.12523 
1 1 1   19    0    6 o   19.804   6.8208   5.3487   4.2740   8.7865   6.2761   2.3756   5.8365   24.453   8.2682   18.170   7.5247 6.283339 11.17964 
1 1 1   19    0    7 o   13.453   5.9312  -0.5724   4.0633  -1.8009   5.4677   0.9429   6.0725   14.749   6.6629   17.299   7.4420 -2.549712 9.988899 
1 1 1   19    0    8 o   60.864   4.1520   50.527   6.5601   49.474   9.1724   51.630   9.3861   58.849   6.0547   60.122   6.0607 -1.273197 8.566860 
1 1 1   19    0    9 o   99.289   5.4936  138.634   14.189   0.0000   0.0000  138.634   14.189  ?   ?    99.289   5.4936 0.000000 5.493628 
1 1 1   19    0   10 o   29.298   6.3681   12.779   4.7333   13.708   6.5451   11.760   6.8535   29.333   8.2164   27.098   8.6126 2.235350 11.90321 
1 1 1   19    0   11 o   40.738   5.2344   23.663   5.4399   21.503   7.3123   26.341   8.1407   36.992   7.8141   40.984   7.8923 -3.991951 11.10622 
1 1 1   19    0   12 o   30.391   6.4286   13.989   4.9429   15.644   6.7035   12.017   7.3174   30.936   8.1745   26.771   8.9281 4.165447 12.10506 
1 1 1   19    0   13 f   16.863   6.8119   2.9245   4.6379   11.351   6.5064  -5.7802   6.6129   26.092   8.4022   13.935   6.6311 12.15672 10.70368 
1 1 1   19    0   14 o   13.919   6.1869  -0.4096   4.5107  -6.0790   6.4072   5.1612   6.3514   13.531   6.4632   20.042   8.0152 -6.510585 10.29639 
1 1 1   19    1    0 o   70.453   4.0210   66.712   7.3675   59.506   10.078   74.982   10.797   65.420   5.9645   73.708   5.6524 -8.288132 8.217334 
1 1 1   19    1    1 o   53.249   4.3310   38.402   5.9706   34.142   8.2729   43.033   8.6256   49.034   6.6306   55.480   6.0514 -6.446186 8.976885 
1 1 1   19    1    2 o   35.587   5.3916   17.688   4.8539   13.328   6.5868   22.869   7.1804   29.744   8.2104   39.653   7.1990 -9.908373 10.91957 
1 1 1   19    1    3 o   41.623   4.8908   23.871   5.2149   20.869   6.8494   28.012   8.0436   37.768   7.2073   43.850   7.2793 -6.082298 10.24371 
1 1 1   19    1    4 o   62.975   4.0891   53.618   6.6887   53.049   9.1171   54.281   9.8429   61.646   5.7287   62.060   6.1544 -0.4139557 8.408017 
1 1 1   19    1    5 o   42.221   4.8307   24.614   5.2306   18.211   6.7547   34.204   8.2664   34.858   7.6316   48.762   6.6660 -13.90401 10.13299 
1 1 1   19    1    6 o   26.066   6.8163   10.078   4.6926   7.8357   6.6453   12.308   6.6273   23.588   8.4730   28.253   8.3798 -4.665770 11.91691 
1 1 1   19    1    7 o   24.281   6.7523   8.7527   4.4370   10.658   6.3435   6.9276   6.2084   26.364   8.2746   22.429   8.1707 3.934713 11.62879 
1 1 1   19    1    8 o   17.425   6.6888   3.4324   4.2726   0.0759   5.4938   8.5699   6.7968   15.933   6.9640   24.121   8.5791 -8.187862 11.04983 
1 1 1   19    1    9 o   66.034   4.0368   59.421   6.9281   61.521   9.5587   57.098   10.056   65.947   5.6032   62.993   6.1927 2.954533 8.351351 
1 1 1   19    1   10 o   22.304   7.0834   7.4640   4.6365   4.1780   6.2701   11.429   6.8874   19.676   7.9301   26.710   8.6493 -7.033966 11.73441 
1 1 1   19    1   11 o   20.909   6.8365   6.5059   4.2983   8.8492   5.6884   3.3873   6.5623   23.822   7.8684   19.131   7.9554 4.690748 11.18926 
1 1 1   19    1   12 o   13.992   6.0536   0.4012   4.0641   4.5246   5.5564  -4.3430   5.9599   19.180   7.5520   13.777   6.4769 5.402855 9.949076 
1 1 1   19    1   13 o   26.598   7.0098   11.138   4.9377   16.975   7.6830   7.0301   6.4450   31.397   8.9401   21.784   8.2499 9.612570 12.16494 
1 1 1   19    1   14 o   12.172   5.6766  -2.9730   4.4272  -3.8832   6.3491  -2.1118   6.1764   14.379   6.7357   15.029   6.9009 -0.6506901 9.643270 
1 1 1   19    2    0 o   23.829   6.7650   8.2077   4.4060   10.756   6.2635   5.7118   6.1992   26.956   8.1812   21.654   8.1146 5.301870 11.52297 
1 1 1   19    2    1 o   34.137   5.7391   16.422   4.9348   14.499   6.8188   18.537   7.1508   31.011   8.2685   35.258   7.9551 -4.247345 11.47401 
1 1 1   19    2    2 o   30.951   5.7486   13.586   4.4755   14.776   6.1539   12.250   6.5205   31.527   7.5699   28.515   8.2719 3.011538 11.21286 
1 1 1   19    2    3 o   28.665   6.3101   11.896   4.5958   9.6947   6.0836   14.822   7.0142   25.598   8.1122   31.151   8.4209 -5.552446 11.69270 
1 1 1   19    2    4 o   18.408   6.7347   4.1788   4.2245   8.4366   5.8496  -0.4627   6.1075   24.102   7.9799   16.540   7.2829 7.561975 10.80372 
1 1 1   19    2    5 o   21.438   6.6622   6.6068   4.1237   12.357   5.8216   0.8168   5.8419   28.607   7.6459   17.033   7.3126 11.57377 10.57993 
1 1 1   19    2    6 o   27.568   6.4457   11.170   4.5574   14.880   6.4097   7.3773   6.4813   31.201   7.8680   23.049   8.3556 8.151443 11.47700 
1 1 1   19    2    7 o   9.7225   4.7323  -6.3010   3.8472  -9.7816   5.0604  -1.5340   5.9222   10.547   5.1935   15.504   6.9753 -4.956714 8.696440 
1 1 1   19    2    8 o   27.250   6.2809   10.962   4.3781   10.419   6.1329   11.528   6.2518   25.970   8.1337   27.201   8.1552 -1.230909 11.51800 
1 1 1   19    2    9 o   56.151   4.1777   43.185   6.0823   41.270   8.2313   45.487   9.0270   53.611   5.9812   56.060   6.2735 -2.449150 8.667844 
1 1 1   19    2   10 o   35.383   5.4996   18.002   4.9168   27.028   7.2406   10.278   6.6978   42.605   6.7312   25.486   8.5418 17.11918 10.87533 
1 1 1   19    2   11 f   40.291   5.3703   23.319   5.5100   27.942   8.0395   19.225   7.5665   42.439   7.5296   34.257   8.4986 8.182358 11.35438 
1 1 1   19    2   12 o   37.459   5.7242   20.567   5.4220   15.456   7.4190   26.425   7.9436   30.139   8.8466   40.853   7.7287 -10.71385 11.74717 
1 1 1   19    2   13 o   22.634   7.2562   8.0275   4.8568   2.8032   6.8762   13.229   6.8608   18.707   7.9797   27.965   8.5775 -9.257893 11.71537 
1 1 1   19    3    0 o   35.907   5.4926   18.036   4.9867   22.929   7.0758   13.208   7.0289   39.789   7.0685   29.532   8.5945 10.25691 11.12785 
1 1 1   19    3    1 o   12.000   5.4504  -1.8440   3.7189  -6.4236   4.9315   4.1941   5.6626   11.669   5.5993   19.741   7.6668 -8.072406 9.493774 
1 1 1   19    3    2 f   21.054   6.6811   6.2656   4.1254   9.0312   5.5529   2.8590   6.1631   24.804   7.7348   19.026   7.7900 5.777990 10.97780 
1 1 1   19    3    3 o   36.062   5.2381   18.165   4.7887   18.191   6.2782   18.130   7.4050   35.205   7.0741   34.479   8.3195 0.7265739 10.92044 
1 1 1   19    3    4 o   43.022   4.5904   25.414   5.0777   23.187   6.6934   28.433   7.7935   40.047   6.6322   44.208   6.9824 -4.161297 9.630157 
1 1 1   19    3    5 o   35.459   5.4972   17.771   4.9258   17.164   6.6402   18.513   7.3452   33.685   7.7143   34.711   8.2282 -1.026165 11.27894 
1 1 1   19    3    6 o   42.222   4.8683   24.750   5.2696   32.923   7.5740   17.083   7.3363   47.948   6.1934   33.072   8.4600 14.87567 10.48477 
1 1 1   19    3    7 o   18.778   7.6913   3.0881   6.0108   0.0000   0.0000   3.0881   6.0108  ?   ?    18.778   7.6913 0.000000 7.691288 
1 1 1   19    3    8 o   45.757   4.6553   29.021   5.4854   27.470   7.6049   30.702   7.9196   43.009   7.0125   45.623   6.8593 -2.613525 9.809387 
1 1 1   19    3    9 o   51.153   4.4881   36.198   5.9350   24.842   7.7638   52.165   9.2058   40.204   7.6745   60.282   5.9241 -20.07851 9.695039 
1 1 1   19    3   10 o   19.392   6.9268   5.2317   4.4354   5.2315   6.2784   5.2319   6.2667   20.449   8.0353   20.442   8.0293 0.6963730E-02 11.35939 
1 1 1   19    3   11 f   18.950   6.9548   4.9040   4.5101  -1.9852   5.8991   14.596   6.9969   14.904   6.8061   29.640   8.5603 -14.73659 10.93627 
1 1 1   19    3   12 o   18.342   7.0347   4.3089   4.7234   3.0455   6.9802   5.3760   6.4153   18.994   8.0696   20.373   8.0851 -1.378254 11.42307 
1 1 1   19    3   13 o   38.392   5.7253   21.684   5.5647   20.615   8.2490   22.577   7.5383   34.583   9.0344   37.316   7.9773 -2.732437 12.05229 
1 1 1   19    4    0 o   29.595   8.0461   13.208   6.3822   9.4757   7.3964   24.087   12.628   25.664   8.9651   37.807   11.644 -12.14318 14.69526 
1 1 1   19    4    1 o   59.851   4.0871   48.411   6.3500   51.877   8.6644   44.388   9.3334   61.161   5.4828   55.877   6.5185 5.283623 8.517783 
1 1 1   19    4    2 o   16.250   6.4210   2.4342   4.0299   7.4044   5.5209  -3.2340   5.8959   22.874   7.7547   14.656   6.7342 8.217728 10.27059 
1 1 1   19    4    3 o   82.985   3.7322   92.377   8.0884   97.079   11.336   87.502   11.544   83.893   5.1998   79.287   5.6116 4.606102 7.650334 
1 1 1   19    4    4 o   29.409   6.3532   12.617   4.7369   5.5583   6.3100   21.731   7.1702   21.301   8.1400   38.190   7.4569 -16.88868 11.03922 
1 1 1   19    4    5 o   17.885   6.5530   3.9754   4.0017   0.4120   5.6353   7.5999   5.6834   16.428   7.1178   22.963   7.8676 -6.535212 10.60952 
1 1 1   19    4    6 o   67.622   3.9874   62.066   7.0104   55.695   9.6092   69.315   10.250   62.616   5.9478   70.176   5.6407 -7.560520 8.197198 
1 1 1   19    4    7 o   21.192   6.6242   6.5564   4.0700   7.5580   5.3678   5.2018   6.2426   22.686   7.6466   20.715   8.0485 1.971107 11.10175 
1 1 1   19    4    8 o   30.720   5.9353   13.770   4.5893   13.975   6.1645   13.515   6.8737   29.925   7.8063   29.067   8.5106 0.8579502 11.54848 
1 1 1   19    4    9 o   15.071   6.2461   1.5413   4.0259   3.1749   5.3839  -0.5305   6.0634   18.045   7.3218   16.074   7.1573 1.971121 10.23892 
1 1 1   19    4   10 o   28.712   6.6201   12.555   4.8624   8.3107   6.6864   17.318   7.0837   23.316   8.4816   32.630   8.2948 -9.313614 11.86343 
1 1 1   19    4   11 o   70.011   6.1126   72.023   11.064   0.0000   0.0000   72.023   11.064  ?   ?    70.011   6.1126 0.000000 6.112576 
1 1 1   19    4   12 o   46.552   5.1159   31.021   6.1170   48.665   9.3307   17.722   8.1006   57.115   6.3638   31.887   9.2111 25.22782 11.19568 
1 1 1   19    5    0 o   20.646   7.1484   5.7819   4.6975   13.588   6.3529  -3.6346   6.9774   29.962   7.9773   15.907   7.3154 14.05520 10.82367 
1 1 1   19    5    1 o   49.376   4.5029   33.315   5.7425   39.135   8.1289   27.517   8.1134   52.671   6.0177   43.220   7.4578 9.451473 9.582849 
1 1 1   19    5    2 o   18.223   6.7726   3.9923   4.3006   7.6373   6.0181   0.1882   6.1480   23.231   8.0884   16.976   7.3948 6.255129 10.95921 
1 1 1   19    5    3 o   76.855   3.7034   79.319   7.4331   82.435   10.572   76.274   10.453   77.108   5.2821   74.025   5.4452 3.082977 7.586197 
1 1 1   19    5    4 o   40.137   5.0015   22.451   5.1288   24.559   7.2510   20.342   7.2555   40.819   7.0573   36.598   7.8281 4.221191 10.53966 
1 1 1   19    5    5 o   36.278   5.5797   18.728   5.1169   21.224   7.0651   15.973   7.4209   37.534   7.4705   31.748   8.6948 5.785057 11.46330 
1 1 1   19    5    6 o   10.344   4.9399  -4.4890   3.7391   0.9555   5.0762 -10.9469   5.5285   16.045   6.8505   10.890   5.3752 5.154377 8.707595 
1 1 1   19    5    7 o   33.802   5.4485   16.334   4.6461   16.198   6.4589   16.480   6.6883   32.327   7.7509   32.488   7.9483 -0.1605530 11.10192 
1 1 1   19    5    8 o   16.831   6.7194   2.8117   4.4554   13.376   6.6145  -5.9622   6.0280   28.881   8.3179   13.306   6.3317 15.57474 10.45359 
1 1 1   19    5    9 o   42.828   5.1866   26.116   5.6827   26.869   7.9947   25.347   8.0791   41.568   7.6465   40.038   8.0066 1.529751 11.07129 
1 1 1   19    5   10 o   14.243   6.1902   0.3127   4.2885  -2.0247   5.7113   3.3343   6.4935   14.622   6.6850   18.910   7.8927 -4.288396 10.34334 
1 1 1   19    5   11 o   29.169   6.4663   12.998   4.7965   16.159   6.7583   9.7892   6.8084   31.325   8.1747   24.506   8.5991 6.819014 11.86465 
1 1 1   19    5   12 o   42.951   5.1421   26.512   5.6531   26.309   7.7378   26.745   8.2790   40.783   7.5429   40.597   8.0929 0.1862221 11.06297 
1 1 1   19    6    0 o   71.510   3.8940   68.981   7.2447   64.414   9.9488   74.137   10.570   67.901   5.6621   72.928   5.5928 -5.026833 7.958581 
1 1 1   19    6    1 o   35.060   7.9241   18.669   7.0846   0.0000   0.0000   18.669   7.0846  ?   ?    35.060   7.9241 0.000000 7.924092 
1 1 1   19    6    2 o   33.164   5.6472   15.667   4.7157   24.813   6.9670   7.9333   6.4063   41.300   6.6882   23.574   8.3349 17.72669 10.68655 
1 1 1   19    6    3 o   15.459   6.3094   1.7659   4.0269   6.2459   5.5681  -3.1467   5.8307   21.437   7.7487   14.502   6.6757 6.935414 10.22780 
1 1 1   19    6    4 o   61.968   4.0679   52.245   6.5466   56.767   9.4424   48.059   9.0845   63.352   5.7705   58.010   6.0872 5.341759 8.387718 
1 1 1   19    6    5 o   50.774   4.5147   35.527   5.9239   33.440   8.0384   38.008   8.7637   47.876   6.6051   50.963   6.7509 -3.087399 9.444645 
1 1 1   19    6    6 o   20.421   6.9819   5.9323   4.4757   8.8096   6.2402   2.8840   6.4229   24.122   8.2440   18.890   7.8641 5.232220 11.39335 
1 1 1   19    6    7 o   46.613   4.7770   30.356   5.7329   37.779   8.4238   23.951   7.8244   50.714   6.5108   39.216   7.9128 11.49789 10.24708 
1 1 1   19    6    8 o   81.860   3.9415   91.456   8.4262  100.853   12.427   83.458   11.464   83.858   5.7085   76.138   5.8094 7.720444 8.144684 
1 1 1   19    6    9 o   28.196   6.8615   12.286   5.0046   9.3622   6.8709   15.590   7.3039   24.255   8.6259   30.498   8.7281 -6.242683 12.27131 
1 1 1   19    6   10 o   57.504   4.5351   46.298   6.7552   35.118   8.8360   62.022   10.479   47.567   7.3499   64.691   6.2821 -17.12410 9.668860 
1 1 1   19    6   11 o   12.832   5.8432  -1.6088   4.3085  -1.9304   5.8724  -1.2339   6.3406   14.799   6.7707   15.730   7.1339 -0.9305334 9.835432 
1 1 1   19    7    0 o   16.282   6.2763   2.8091   3.7729   7.6268   5.6766  -1.0032   5.0496   22.999   7.8630   14.673   6.5327 8.326402 10.22266 
1 1 1   19    7    1 o   52.177   5.0073   37.791   6.7392   36.526   8.2723   40.288   11.621   50.347   6.4390   50.700   9.1120 -0.3523636 11.15746 
1 1 1   19    7    2 o   47.460   4.5624   31.044   5.5851   25.631   7.4323   38.067   8.4653   41.590   7.0976   51.325   6.4587 -9.734917 9.596361 
1 1 1   19    7    3 o   55.053   4.4547   41.645   6.3497   45.904   9.1308   37.656   8.8360   56.473   6.2984   50.681   6.8517 5.792282 9.306761 
1 1 1   19    7    4 o   40.701   5.2160   23.343   5.4167   20.358   7.3659   26.857   7.9932   36.265   7.9930   42.150   7.5383 -5.884861 10.98701 
1 1 1   19    7    5 o   16.812   6.5600   3.0377   4.1607   3.0305   5.7172   3.0458   6.0667   18.330   7.5037   18.662   7.6950 -0.3320541 10.74796 
1 1 1   19    7    6 o   60.891   6.2164   53.879   9.7466   0.0000   0.0000   53.879   9.7466  ?   ?    60.891   6.2164 0.000000 6.216399 
1 1 1   19    7    7 o   34.121   5.6334   16.923   4.8447   11.109   6.1672   26.293   7.8294   26.299   8.1433   41.190   7.5570 -14.89086 11.10956 
1 1 1   19    7    8 o   29.715   6.0881   13.195   4.5656   10.267   6.0257   17.142   6.9959   25.246   8.0812   32.392   8.2481 -7.146320 11.54720 
1 1 1   19    7    9 o   25.449   7.0061   10.154   4.8037   3.9119   6.4387   17.991   7.2141   19.231   7.9283   32.970   8.3651 -13.73865 11.52536 
1 1 1   19    7   10 o   45.073   5.3008   29.295   6.1203   26.565   8.4688   32.280   8.8549   40.274   8.3271   45.038   7.8117 -4.764404 11.41764 
1 1 1   19    8    0 o   51.807   4.3585   36.812   5.8421   39.194   8.3034   34.476   8.2212   52.234   6.2086   48.644   6.6454 3.590229 9.094423 
1 1 1   19    8    1 o   14.265   6.0679   0.6558   3.9558  -0.5080   5.3789   2.0267   5.8380   15.387   6.8017   17.751   7.4516 -2.364670 10.08911 
1 1 1   19    8    2 o   61.548   5.9730   54.082   9.4799   0.0000   0.0000   54.082   9.4799  ?   ?    61.548   5.9730 0.000000 5.973031 
1 1 1   19    8    3 o   30.226   6.0408   13.376   4.6016   21.083   7.0040   7.5232   6.1037   37.200   7.4691   22.761   8.1263 14.43857 11.03735 
1 1 1   19    8    4 o   46.006   4.7195   29.510   5.5900   36.876   8.0039   22.495   7.8106   50.371   6.2163   37.827   8.1472 12.54416 10.24791 
1 1 1   19    8    5 o   72.603   3.9290   72.004   7.4219   74.309   10.353   69.567   10.645   72.230   5.5306   69.456   5.9256 2.774315 8.105558 
1 1 1   19    8    6 o   25.231   6.7091   9.7615   4.4973   6.9788   6.0040   13.319   6.7882   21.852   8.0237   28.459   8.4901 -6.606195 11.68165 
1 1 1   19    8    7 o   15.704   6.4841   1.9707   4.3155   4.4497   6.1168  -0.4860   6.0892   19.498   7.8418   15.961   7.1349 3.537881 10.60190 
1 1 1   19    8    8 o   52.671   6.8206   42.094   9.1615   0.0000   0.0000   42.094   9.1615  ?   ?    52.671   6.8206 0.000000 6.820593 
1 1 1   19    8    9 o   15.819   6.6655   1.6850   4.6997  -2.6557   6.4421   6.6231   6.8712   15.111   6.9778   21.579   8.4273 -6.468079 10.94122 
1 1 1   19    9    0 o   33.983   5.6905   16.619   4.8715   15.681   6.8696   17.567   6.9093   31.507   8.2511   33.555   7.9979 -2.047338 11.49117 
1 1 1   19    9    1 o   30.401   6.4125   13.721   4.9308   15.540   6.8414   11.754   7.1131   31.289   8.2536   27.121   8.7906 4.168110 12.05803 
1 1 1   19    9    2 o   62.694   4.7698   54.676   7.7509   51.665   9.3314   61.377   13.920   59.840   6.0545   62.197   8.8166 -2.357010 10.69531 
1 1 1   19    9    3 o   11.219   5.2315  -2.8673   3.7580  -2.2664   4.7289  -3.8971   6.1906   13.209   6.0552   14.410   6.7176 -1.200881 9.043832 
1 1 1   19    9    4 o   27.249   6.5007   11.258   4.5613   11.388   6.1785   11.102   6.7622   26.601   8.1366   26.148   8.5761 0.4528370 11.82174 
1 1 1   19    9    5 o   67.221   4.0909   62.222   7.1474   59.591   9.6723   65.386   10.608   64.100   5.8422   66.809   6.1491 -2.709320 8.481915 
1 1 1   19    9    6 o   13.124   5.9584  -1.5121   4.4380  -1.7420   6.0021  -1.2349   6.5918   15.110   6.8867   16.065   7.2812 -0.9553204 10.02205 
1 1 1   19    9    7 o   26.908   7.2634   11.496   5.2229   15.618   7.5913   7.7905   7.1971   30.119   8.9766   22.716   8.6903 7.403463 12.49408 
1 1 1   19    9    8 o   23.029   7.1508   8.3420   4.7517   10.221   6.7920   6.5407   6.6500   24.836   8.5958   21.396   8.3087 3.440575 11.95499 
1 1 1   19   10    0 o   47.051   6.3866   32.540   7.6448   32.540   7.6448   0.0000   0.0000   47.051   6.3866  ?   ?  0.000000 6.386583 
1 1 1   19   10    1 o   39.129   5.2799   21.875   5.2576   20.423   6.9656   23.798   8.0153   36.197   7.6102   38.666   8.1924 -2.468800 11.18176 
1 1 1   19   10    2 o   19.595   6.6954   5.5438   4.1159   8.7121   5.8223   2.3788   5.8192   23.638   7.9638   17.696   7.4346 5.941893 10.89478 
1 1 1   19   10    3 o   20.402   8.4244   4.5491   7.2849   0.0000   0.0000   4.5491   7.2849  ?   ?    20.402   8.4244 0.000000 8.424356 
1 1 1   19   10    4 o   47.710   4.7711   32.136   5.8649   33.492   8.2833   30.772   8.3052   46.833   6.9864   44.479   7.4107 2.353836 10.18470 
1 1 1   19   10    5 o   18.541   6.8501   4.6876   4.3869   2.2665   5.9966   7.4752   6.4346   17.617   7.4819   22.239   8.2803 -4.621059 11.15985 
1 1 1   19   10    6 o   21.459   7.0958   7.0743   4.6257   9.4189   6.7658   5.0165   6.3385   24.091   8.5605   19.988   8.0023 4.102880 11.71833 
1 1 1   19   11    0 o   51.796   4.4139   37.353   5.9135   39.714   8.2506   34.858   8.4800   51.911   6.2091   47.913   6.9824 3.998375 9.343848 
1 1 1   19   11    1 o   28.029   6.7790   12.136   4.9079   13.416   6.9890   10.890   6.8936   28.288   8.6541   25.695   8.6655 2.592493 12.24678 
1 1 1   19   11    2 o   41.458   5.3265   24.801   5.6336   26.937   8.0395   22.740   7.8967   41.195   7.7575   37.248   8.3272 3.947605 11.38074 
1 1 1   19   11    3 o   18.505   7.1894   4.3088   4.9808   6.7056   6.4952   0.8874   7.7601   21.536   8.2517   18.304   8.1266 3.232105 11.58161 
1 1 1   19   11    4 o   26.050   7.0719   10.718   4.9347   19.268   7.6018   4.4903   6.4873   33.856   8.5853   19.649   8.0127 14.20689 11.74351 
1 1 1   19   11    5 o   34.814   6.2563   18.293   5.4790   24.064   8.0993   13.423   7.4397   38.134   8.3630   27.813   8.9876 10.32188 12.27665 
1 1 1   19   12    0 o   24.424   7.1016   9.4123   4.8010   7.4197   6.8372   11.350   6.7429   22.258   8.4809   26.036   8.5651 -3.778387 12.05351 
1 1 1   19   12    1 o   14.858   6.2239   1.4663   4.0587  -0.3360   5.9962   2.9903   5.5139   15.853   7.0839   17.705   7.3215 -1.852782 10.18753 
1 1 1   19   12    2 o   17.591   6.8239   3.8106   4.4819   7.9373   6.2977  -0.4245   6.3799   22.555   8.2273   16.200   7.2682 6.355488 10.97789 
1 1 1   20  -11    0 o   12.363   5.7126  -1.6647   4.3281   1.0210   5.8102  -5.0131   6.4874   15.654   6.9858   13.430   6.4386 2.224080 9.500369 
1 1 1   20  -11    1 o   30.573   6.3117   15.102   4.8723   12.314   6.4079   18.923   7.5017   25.459   8.3484   31.298   8.8069 -5.839136 12.13491 
1 1 1   20  -11    2 o   25.392   6.5572   10.690   4.3785   7.2319   5.5383   16.453   7.1501   20.553   7.6762   29.198   8.7141 -8.645521 11.61290 
1 1 1   20  -11    3 o   18.758   6.9534   5.5850   4.5276   8.6359   6.0066   1.5708   6.8899   21.930   8.0295   16.901   7.5699 5.029470 11.03522 
1 1 1   20  -11    4 f   12.772   5.8643  -1.3530   4.4593  -2.0041   6.1206  -0.6164   6.5103   14.379   6.6952   15.440   7.0879 -1.061706 9.750047 
1 1 1   20  -11    5 o   32.404   6.4042   16.948   5.2273   18.553   7.1620   15.118   7.6468   31.496   8.5071   27.397   9.1264 4.099361 12.47641 
1 1 1   20  -10    0 o   18.444   6.8595   5.2126   4.4134   4.8811   5.9265   5.6254   6.6127   18.708   7.6470   19.567   8.0470 -0.8589821 11.10093 
1 1 1   20  -10    1 o   34.715   5.9120   18.701   5.1676   12.925   6.7463   26.901   8.0387   26.239   8.5641   39.183   8.1225 -12.94466 11.80337 
1 1 1   20  -10    2 o   10.996   5.2616  -4.3113   4.2864  -2.7776   5.6848  -6.3322   6.5255   13.635   6.3829   13.148   6.3428 0.4867439 8.998472 
1 1 1   20  -10    3 o   31.640   6.5306   16.120   5.2172   8.5055   6.6208   28.593   8.4740   21.991   8.3536   40.145   8.3548 -18.15399 11.81461 
1 1 1   20  -10    4 o   18.743   6.9663   5.4200   4.5504   8.9181   6.3701   1.7750   6.5025   22.404   8.2589   16.918   7.4786 5.485886 11.14177 
1 1 1   20  -10    5 o   23.039   7.3340   9.0918   4.9682   11.370   6.9213   6.6707   7.1358   24.603   8.6673   20.562   8.3964 4.041105 12.06739 
1 1 1   20  -10    6 o   28.600   6.7554   13.420   4.9651   12.618   6.7916   14.341   7.2770   25.931   8.5991   27.333   8.8933 -1.401991 12.37076 
1 1 1   20  -10    7 o   11.415   5.3390  -2.5177   3.9627  -2.7859   5.4736  -2.2224   5.7444   13.373   6.2611   13.970   6.4986 -0.5972204 9.024006 
1 1 1   20   -9    0 o   17.110   6.6984   3.8213   4.3491  -2.6377   5.3765   16.049   7.3975   13.465   6.2716   29.456   8.8800 -15.99112 10.87143 
1 1 1   20   -9    1 o   43.146   7.7918   31.097   8.4565   0.0000   0.0000   31.097   8.4565  ?   ?    43.146   7.7918 0.000000 7.791797 
1 1 1   20   -9    2 o   13.025   5.9298  -1.2156   4.4343  -1.1506   5.7449  -1.3114   6.9745   14.707   6.7164   15.890   7.3099 -1.183589 9.926914 
1 1 1   20   -9    3 o   14.331   6.2198   0.8289   4.3176   1.9422   6.0341  -0.3390   6.1805   16.879   7.3393   15.616   7.0665 1.262804 10.18822 
1 1 1   20   -9    4 o   25.530   6.8732   10.672   4.6842   17.954   6.9326   4.5541   6.3541   31.968   8.2488   18.950   7.8498 13.01818 11.38692 
1 1 1   20   -9    5 o   40.331   5.2786   24.163   5.4262   20.682   7.2493   28.599   8.1829   34.437   8.1819   41.070   7.9164 -6.633125 11.38478 
1 1 1   20   -9    6 o   25.055   6.8796   10.345   4.6388   11.993   6.3713   8.4871   6.7672   25.792   8.3154   22.213   8.4438 3.578609 11.85085 
1 1 1   20   -9    7 o   13.880   6.1325   0.2336   4.3669   3.7626   6.2379  -3.1581   6.1155   18.205   7.6755   14.047   6.5900 4.158214 10.11638 
1 1 1   20   -9    8 o   19.822   7.0245   6.2560   4.5527   4.2989   6.1651   8.6034   6.7518   18.548   7.7117   22.280   8.4425 -3.731945 11.43443 
1 1 1   20   -8    0 f   13.742   6.0878  -0.1482   4.3316   0.6179   5.8546  -1.0747   6.4386   16.072   7.1009   15.695   7.1453 0.3777924 10.07365 
1 1 1   20   -8    1 o   63.589   4.2335   56.685   6.9901   55.281   9.4791   58.360   10.349   60.683   6.0626   61.756   6.5153 -1.072750 8.899678 
1 1 1   20   -8    2 f   8.7444   4.3393  -8.1242   3.7834  -7.5139   4.9506  -8.9811   5.8662   10.872   5.3084   11.678   5.7183 -0.8065596 7.802426 
1 1 1   20   -8    3 o   13.432   5.9913  -0.4246   4.2684   0.7709   6.0886  -1.5799   5.9857   16.369   7.2362   14.897   6.8229 1.471694 9.945580 
1 1 1   20   -8    4 o   19.052   7.0748   5.3115   4.6912   7.3384   6.2814   2.7551   7.0544   21.530   8.1467   18.391   7.9661 3.138700 11.39422 
1 1 1   20   -8    5 o   17.050   6.6869   3.6617   4.3402   1.0889   5.8953   6.7067   6.4134   16.317   7.1707   20.938   8.1515 -4.620003 10.85662 
1 1 1   20   -8    6 o   20.959   7.1718   7.0326   4.7226   10.027   6.8272   4.2850   6.5396   23.928   8.5889   18.993   7.9235 4.934555 11.68552 
1 1 1   20   -8    7 o   19.761   6.9814   6.0946   4.4937   6.9035   6.2313   5.2180   6.4865   20.920   8.0655   19.595   8.0038 1.325022 11.36281 
1 1 1   20   -8    8 o   29.013   6.4208   13.316   4.7362   10.045   6.3872   17.310   7.0593   23.901   8.3321   31.183   8.4555 -7.282331 11.87096 
1 1 1   20   -8    9 o   42.436   5.3156   26.701   5.7616   19.759   7.8262   34.915   8.5134   32.858   8.9003   46.377   7.2681 -13.51915 11.49087 
1 1 1   20   -7    0 o   34.181   6.0678   17.546   5.2180   9.5618   6.7943   29.026   8.1474   24.092   8.5766   42.734   7.5780 -18.64149 11.44483 
1 1 1   20   -7    1 o   58.115   4.3345   47.216   6.5312   47.587   8.8596   46.773   9.6658   56.593   6.0904   55.262   6.8440 1.331516 9.161541 
1 1 1   20   -7    2 o   18.326   6.7615   4.6438   4.2711   10.212   5.9544  -1.2580   6.1301   24.873   8.0408   15.409   6.9984 9.464401 10.65985 
1 1 1   20   -7    3 o   17.651   6.8167   3.9427   4.4572   6.8976   6.0978   0.5529   6.5312   21.404   8.0427   16.858   7.4714 4.546206 10.97756 
1 1 1   20   -7    4 o   11.553   5.4117  -3.0595   4.0978  -3.1072   5.4926  -2.9996   6.1540   13.602   6.3366   14.492   6.7363 -0.8894320 9.248262 
1 1 1   20   -7    5 o   14.035   6.1536   0.2166   4.3196   0.6278   5.8176  -0.2888   6.4488   16.094   7.0962   16.191   7.2823 -0.9671974E-01 10.16797 
1 1 1   20   -7    6 o   16.942   6.7228   3.3952   4.4351   9.9456   6.2413  -3.2864   6.3036   24.231   8.2450   14.449   6.7501 9.782492 10.65567 
1 1 1   20   -7    7 o   16.400   6.5356   3.0896   4.2079   3.2922   5.6311   2.8333   6.3322   17.744   7.3731   17.937   7.6545 -0.1931267 10.62802 
1 1 1   20   -7    8 o   17.080   6.8781   3.4198   4.7126   4.8268   6.2466   1.5611   7.1797   19.282   7.8627   17.705   7.8408 1.577221 11.10411 
1 1 1   20   -7    9 o   47.868   4.6947   32.925   5.7933   39.878   8.5145   26.931   7.9052   50.606   6.5997   40.240   7.8041 10.36610 10.22053 
1 1 1   20   -7   10 o   41.977   5.1073   25.818   5.4835   26.367   7.6071   25.225   7.9115   40.030   7.5536   38.496   8.1248 1.534546 11.09368 
1 1 1   20   -6    0 o   20.250   7.0670   6.0351   4.5954   3.1209   6.0234   10.094   7.1082   18.328   7.6216   24.859   8.7807 -6.531338 11.62709 
1 1 1   20   -6    1 o   50.108   4.6386   35.272   6.0011   35.833   8.0990   34.589   8.9363   48.932   6.4986   47.105   7.5170 1.826492 9.936687 
1 1 1   20   -6    2 o   20.944   6.8990   6.6282   4.3742   7.3952   5.7661   5.5884   6.7137   22.057   7.8958   20.758   8.2606 1.298302 11.42722 
1 1 1   20   -6    3 o   26.014   6.7454   10.503   4.6209   16.080   6.7546   5.5962   6.3354   31.257   8.1799   20.529   8.0702 10.72767 11.49082 
1 1 1   20   -6    4 o   18.246   6.9770   4.2975   4.6375   4.4580   6.1321   4.0829   7.0883   19.401   7.8343   19.750   8.2451 -0.3491783 11.37354 
1 1 1   20   -6    5 o   17.467   6.7728   3.7481   4.4135   2.9008   6.0185   4.7339   6.4917   18.035   7.5681   19.795   8.0371 -1.759441 11.03951 
1 1 1   20   -6    6 o   30.223   6.2784   13.958   4.7935   13.472   6.8208   14.431   6.7380   28.019   8.5449   29.119   8.3977 -1.099646 11.98064 
1 1 1   20   -6    7 o   31.954   6.3779   15.700   5.1357   12.310   6.9544   19.766   7.6168   26.589   8.6960   33.918   8.5899 -7.328627 12.22321 
1 1 1   20   -6    8 o   21.376   7.2140   7.2309   4.7777   10.020   6.6614   4.2769   6.8561   24.235   8.5057   19.386   8.1023 4.849257 11.74708 
1 1 1   20   -6    9 o   40.429   5.4597   24.174   5.6169   16.671   7.3631   34.617   8.6872   30.571   8.7677   46.364   7.4252 -15.79397 11.48935 
1 1 1   20   -6   10 o   24.276   6.9339   9.5441   4.6143   9.3660   6.5729   9.7173   6.4793   23.431   8.4257   23.789   8.3854 -0.3581314 11.88723 
1 1 1   20   -6   11 o   37.767   5.5396   21.275   5.3013   16.780   7.0985   26.943   7.9717   30.790   8.5329   40.213   7.8727 -9.423281 11.60988 
1 1 1   20   -5    0 o   15.698   6.4753   1.9356   4.2977   5.3569   5.8363  -2.1171   6.3521   20.207   7.8014   15.415   7.0486 4.791942 10.51404 
1 1 1   20   -5    1 o   15.302   6.4850   1.2253   4.4899  -2.2016   5.8379   6.1872   7.0249   14.736   6.7452   21.560   8.4907 -6.823589 10.84391 
1 1 1   20   -5    2 o   17.794   6.8605   3.8259   4.5086   1.1980   5.9437   7.3872   6.9192   16.946   7.3261   22.524   8.5437 -5.577448 11.25463 
1 1 1   20   -5    3 o   15.218   6.3593   1.5202   4.2227   5.1957   5.6550  -3.1122   6.3486   19.939   7.6845   14.902   6.8973 5.037375 10.32591 
1 1 1   20   -5    4 o   45.303   4.6329   28.814   5.4041   20.447   6.8572   42.527   8.7791   36.101   7.5176   53.529   6.4074 -17.42853 9.877715 
1 1 1   20   -5    5 o   49.912   4.7987   35.174   6.1780   38.623   8.7459   31.739   8.7280   50.518   6.8022   44.889   7.7238 5.628426 10.29210 
1 1 1   20   -5    6 o   41.302   5.2631   24.594   5.5479   24.855   7.4702   24.274   8.2849   39.745   7.4713   38.294   8.5056 1.450436 11.32101 
1 1 1   20   -5    7 o   47.455   4.8383   32.060   5.9121   31.401   7.9508   32.874   8.8420   45.072   6.9805   45.358   7.7424 -0.2863121 10.42458 
1 1 1   20   -5    8 o   21.109   6.9065   6.9240   4.3865   4.5827   5.8297   9.9794   6.6596   19.127   7.6685   24.375   8.5073 -5.248436 11.45340 
1 1 1   20   -5    9 f   20.745   6.9838   6.7020   4.4775   8.6411   6.2675   4.6809   6.3987   22.933   8.2296   19.446   7.9470 3.487020 11.44031 
1 1 1   20   -5   10 f   13.154   5.8973  -0.6727   4.1922   2.2250   6.0998  -3.2666   5.7711   17.353   7.4619   13.795   6.4492 3.558862 9.862662 
1 1 1   20   -5   11 o   40.440   5.3151   24.034   5.4774   24.753   7.6613   23.282   7.8340   38.664   7.8554   36.966   8.3162 1.698147 11.43972 
1 1 1   20   -4    0 o   47.929   4.7506   32.149   5.8679   32.762   8.1065   31.475   8.5047   46.808   6.8329   45.359   7.4376 1.449757 10.09977 
1 1 1   20   -4    1 o   15.542   6.3472   1.9817   4.0786   1.3567   5.6863   2.6440   5.8533   16.867   7.2273   18.007   7.5027 -1.139732 10.41753 
1 1 1   20   -4    2 o   14.415   6.1381   0.8118   4.0558   5.0532   5.8001  -3.2464   5.6734   20.000   7.7616   14.018   6.4996 5.982243 10.12353 
1 1 1   20   -4    3 o   14.119   6.0183   0.7265   3.9064   2.9784   5.2105  -2.1638   5.9031   17.653   7.1878   14.884   6.8016 2.769165 9.895745 
1 1 1   20   -4    4 o   66.079   4.1754   60.114   7.1683   48.631   9.3261   76.691   11.206   57.552   6.3084   72.805   5.9455 -15.25220 8.668635 
1 1 1   20   -4    5 o   31.627   6.3256   14.995   5.0421   13.697   6.6770   16.716   7.6912   28.907   8.3663   31.529   8.9334 -2.622717 12.23932 
1 1 1   20   -4    6 o   27.543   6.5209   11.590   4.6178   12.203   6.0888   10.761   7.0850   27.401   8.0062   25.569   8.7833 1.831852 11.88468 
1 1 1   20   -4    7 o   49.644   4.6456   34.709   5.9528   35.057   8.1620   34.315   8.7009   48.135   6.6724   46.983   7.3306 1.151237 9.912585 
1 1 1   20   -4    8 o   91.654   5.7004  122.452   13.577   0.0000   0.0000  122.452   13.577  ?   ?    91.654   5.7004 0.000000 5.700439 
1 1 1   20   -4    9 o   17.815   6.5717   4.3639   4.0345   5.6921   5.9804   3.2546   5.4655   20.191   7.8686   17.749   7.3094 2.442596 10.73973 
1 1 1   20   -4   10 o   28.846   6.6009   13.034   4.8649   13.889   6.6043   12.019   7.1935   28.408   8.3492   26.133   8.8518 2.274891 12.16809 
1 1 1   20   -4   11 o   14.355   6.1189   1.0919   4.0381  -1.0528   5.6084   3.4007   5.8190   14.788   6.7080   18.035   7.4947 -3.246442 10.05822 
1 1 1   20   -3    0 o   27.534   6.7810   11.487   4.8437   17.941   6.9749   5.4753   6.7316   33.743   8.0312   21.075   8.3079 12.66739 11.55515 
1 1 1   20   -3    1 o   58.692   4.4095   47.538   6.7093   47.888   9.2957   47.158   9.6935   57.348   6.3113   56.554   6.6932 0.7946892 9.199519 
1 1 1   20   -3    2 o   61.573   4.3032   52.207   6.8761   46.405   9.3693   58.979   10.123   56.230   6.5002   63.802   6.1517 -7.572441 8.949617 
1 1 1   20   -3    3 o   20.688   7.0145   6.2328   4.5173   6.8367   6.2913   5.5901   6.4903   21.980   8.1869   20.953   8.1883 1.027079 11.57903 
1 1 1   20   -3    4 o   67.823   4.1337   63.138   7.2867   63.018   10.113   63.268   10.508   66.111   5.9201   65.979   6.1703 0.1322021 8.551071 
1 1 1   20   -3    5 o   16.383   6.6099   2.5220   4.3612   2.5865   5.9681   2.4481   6.3886   18.049   7.5528   18.335   7.7511 -0.2863674 10.82236 
1 1 1   20   -3    6 o   14.394   6.1434   0.7959   4.0798   7.0601   5.7311  -5.6400   5.8091   21.839   7.8661   13.050   6.2115 8.788649 10.02285 
1 1 1   20   -3    7 o   22.962   7.0070   8.1609   4.5856   5.7227   6.0673   11.409   7.0027   20.581   7.9519   26.220   8.7335 -5.639261 11.81129 
1 1 1   20   -3    8 o   86.185   3.8581  101.833   8.6836  101.535   11.898  102.172   12.703   83.964   5.4556   83.648   5.8517 0.3165512 8.000408 
1 1 1   20   -3    9 o   19.381   6.8652   5.4972   4.3481   7.2595   5.8247   3.2789   6.5348   21.726   7.9142   18.677   7.8642 3.049740 11.15709 
1 1 1   20   -3   10 o   15.054   6.3784   1.4102   4.3423  -0.0973   6.0892   2.9700   6.1940   15.956   7.1338   18.084   7.6377 -2.127350 10.45111 
1 1 1   20   -3   11 o   19.490   6.9891   5.6398   4.5197   9.0067   6.6411   2.7349   6.1686   23.336   8.4583   17.855   7.5857 5.481291 11.36160 
1 1 1   20   -2    0 o   40.540   5.3331   23.306   5.5091   25.037   7.9695   21.721   7.6242   40.310   7.8528   37.324   8.0578 2.985371 11.25145 
1 1 1   20   -2    1 o   37.637   5.3212   20.131   5.0843   17.407   7.0589   23.067   7.3293   33.200   8.1919   38.904   7.4857 -5.704395 11.09702 
1 1 1   20   -2    2 o   56.642   4.3791   44.202   6.4273   47.454   9.1088   40.977   9.0704   57.265   6.1894   52.714   6.7434 4.550705 9.153201 
1 1 1   20   -2    3 o   43.610   5.1637   26.875   5.7666   37.631   8.7263   18.536   7.6834   50.385   6.8060   33.845   8.6579 16.54033 11.01276 
1 1 1   20   -2    4 o   46.414   4.6631   30.028   5.5757   26.025   7.4594   35.096   8.3936   41.505   7.1394   48.594   6.8004 -7.089031 9.859833 
1 1 1   20   -2    5 o   20.832   6.8404   6.3899   4.3015   1.0288   5.6738   13.636   6.5964   16.643   7.1766   29.105   8.2825 -12.46185 10.95918 
1 1 1   20   -2    6 o   41.679   4.7927   24.442   5.1217   24.520   7.0554   24.354   7.4468   40.239   6.9663   39.715   7.4537 0.5243568 10.20230 
1 1 1   20   -2    7 o   55.985   4.3652   43.516   6.3317   42.829   8.7607   44.266   9.1616   53.819   6.3558   54.514   6.5674 -0.6949654 9.139315 
1 1 1   20   -2    8 o   35.896   5.6908   18.900   5.1568   23.876   7.2686   13.858   7.3171   39.055   7.3975   28.508   8.8771 10.54647 11.55534 
1 1 1   20   -2    9 o   40.530   5.1791   23.687   5.3565   26.716   7.4898   20.515   7.6637   41.398   7.1887   35.014   8.4728 6.383812 11.11147 
1 1 1   20   -2   10 o   23.499   7.0588   8.7887   4.6805   11.098   6.6681   6.5459   6.5715   25.543   8.5229   21.203   8.2523 4.340609 11.86341 
1 1 1   20   -2   11 o   25.569   6.9558   10.424   4.7681   7.2728   6.6140   13.835   6.8800   21.798   8.3329   28.274   8.5728 -6.475698 11.95532 
1 1 1   20   -1    0 o   62.056   4.2236   52.695   6.8042   48.441   9.2205   57.782   10.082   58.011   6.1814   63.411   6.1663 -5.399517 8.731200 
1 1 1   20   -1    1 o   52.361   4.4918   37.822   6.0827   36.153   8.4298   39.635   8.7858   49.657   6.6690   52.066   6.6104 -2.409447 9.390024 
1 1 1   20   -1    2 o   16.830   6.6249   2.9327   4.2749  -1.4599   5.6231   8.9482   6.5804   15.050   6.7817   24.304   8.4580 -9.254563 10.84109 
1 1 1   20   -1    3 o   13.050   5.7347  -0.3587   3.7703   0.5306   4.7140  -1.9378   6.2813   15.165   6.5402   15.597   7.0842 -0.4326849 9.641582 
1 1 1   20   -1    4 o   15.942   6.3963   2.3444   4.0592   2.8593   5.5894   1.7698   5.9047   18.022   7.4033   17.485   7.4249 0.5370674 10.48515 
1 1 1   20   -1    5 o   22.393   6.8251   7.5413   4.3525   14.882   6.4552   1.4225   5.8936   30.649   7.9849   17.194   7.3623 13.45516 10.86103 
1 1 1   20   -1    6 o   20.758   6.7223   6.3764   4.1604   3.6083   5.3761   10.509   6.5688   18.379   7.3657   25.640   8.4547 -7.261127 11.21319 
1 1 1   20   -1    7 o   76.354   5.6732   83.768   11.231   0.0000   0.0000   83.768   11.231  ?   ?    76.354   5.6732 0.000000 5.673161 
1 1 1   20   -1    8 o   14.712   6.2932   0.8892   4.2985   6.2481   6.2013  -4.0668   5.9636   21.088   8.0670   13.898   6.5160 7.190249 10.36991 
1 1 1   20   -1    9 o   34.319   5.7892   17.423   5.0039   17.687   7.0719   17.159   7.0814   32.642   8.2825   32.060   8.3684 0.5819244 11.77412 
1 1 1   20   -1   10 o   26.106   6.8883   10.770   4.7644   13.433   7.2768   8.7728   6.3033   27.767   8.8799   23.272   8.2634 4.495016 12.12996 
1 1 1   20   -1   11 o   59.167   4.4080   49.152   6.7621   54.544   10.039   44.675   9.1488   59.971   6.5150   54.137   6.6082 5.834141 9.279773 
1 1 1   20    0    0 o   56.743   4.4013   44.226   6.4711   44.734   9.2046   43.730   9.0994   55.543   6.4668   54.908   6.4699 0.6346130 9.147634 
1 1 1   20    0    1 o   52.919   4.5221   38.622   6.1895   47.058   9.2015   31.651   8.3648   57.114   6.2724   46.077   7.1859 11.03674 9.538383 
1 1 1   20    0    2 o   39.659   5.0374   22.107   5.0996   26.167   7.3801   18.397   7.0547   41.927   6.9861   34.347   8.0118 7.579845 10.62989 
1 1 1   20    0    3 o   28.544   6.5698   12.191   4.7958   14.652   6.7451   9.6744   6.8200   30.371   8.2778   25.039   8.6165 5.332081 11.94846 
1 1 1   20    0    4 o   32.987   5.5537   15.664   4.6144   15.298   6.3722   16.067   6.6910   31.268   7.8230   31.926   8.0321 -0.6579285 11.21221 
1 1 1   20    0    5 f   16.095   6.3935   2.5471   4.0153   3.3202   5.3536   1.5530   6.0709   18.185   7.3283   17.490   7.4803 0.6950474 10.47178 
1 1 1   20    0    6 o   29.003   6.5863   12.707   4.8748   11.129   6.6744   14.511   7.1367   26.299   8.5143   29.745   8.6612 -3.446327 12.14532 
1 1 1   20    0    7 o   42.474   4.9717   25.551   5.4104   22.583   7.5017   28.767   7.8105   37.814   7.8533   43.435   7.1333 -5.621124 10.60937 
1 1 1   20    0    8 o   56.951   4.3376   45.101   6.4029   53.882   9.2154   36.906   8.9027   60.785   5.8787   49.040   7.1627 11.74535 9.266281 
1 1 1   20    0    9 o   22.772   6.8929   8.0773   4.4506   9.3578   6.2291   6.7420   6.3612   24.032   8.2366   21.491   8.1824 2.540527 11.61007 
1 1 1   20    0   10 o   31.186   6.3392   14.844   4.9869   12.656   6.8165   17.364   7.3151   27.216   8.5829   31.915   8.5879 -4.698526 12.14157 
1 1 1   20    0   11 o   15.390   6.4580   1.7006   4.3822   12.161   6.7663  -5.8568   5.7513   26.648   8.5670   12.724   6.0900 13.92475 10.51100 
1 1 1   20    1    0 o   33.391   5.9168   16.125   4.9707   24.717   7.2450   8.4843   6.8325   40.756   7.0628   24.022   8.5954 16.73446 11.12494 
1 1 1   20    1    1 o   14.164   6.1176   0.2410   4.1367   2.1024   5.6972  -1.8348   6.0162   17.631   7.3787   15.386   6.9664 2.244159 10.14773 
1 1 1   20    1    2 o   64.731   4.0831   57.173   6.8670   55.186   9.7849   59.101   9.6395   61.969   6.1265   64.454   5.7884 -2.484863 8.428511 
1 1 1   20    1    3 o   33.029   5.6657   15.729   4.7111   18.243   6.8839   13.514   6.4612   34.253   7.8620   29.244   8.1537 5.009045 11.32668 
1 1 1   20    1    4 o   56.983   4.2645   44.606   6.3001   39.365   8.5233   50.919   9.3538   51.937   6.4208   59.410   6.1162 -7.473606 8.867602 
1 1 1   20    1    5 o   34.545   5.4757   17.140   4.7752   11.603   6.4177   24.008   7.1473   26.987   8.2989   39.864   7.1270 -12.87753 10.93920 
1 1 1   20    1    6 o   22.533   6.8460   7.6916   4.3842   8.6051   5.9088   6.5727   6.5395   23.630   8.0224   21.793   8.2965 1.837349 11.54085 
1 1 1   20    1    7 o   17.890   6.6790   4.1309   4.1920   1.6465   5.6714   7.1230   6.2239   16.980   7.2451   22.045   8.1564 -5.064959 10.90951 
1 1 1   20    1    8 o   30.160   6.8196   14.041   5.2454   17.584   7.2569   10.165   7.5905   32.555   8.4588   24.939   9.0422 7.616537 12.38192 
1 1 1   20    1    9 o   20.490   7.1231   6.2915   4.6666   6.4039   6.4856   6.1709   6.7196   21.220   8.2151   21.119   8.3083 0.1005211 11.68401 
1 1 1   20    1   10 o   16.645   6.7693   2.7752   4.6144   6.9799   6.8354  -0.7454   6.2546   21.758   8.4309   15.847   7.1455 5.911609 11.05161 
1 1 1   20    1   11 o   14.314   6.2055   0.5612   4.2885   3.7232   6.2840  -2.1952   5.8671   18.777   7.7946   14.569   6.7029 4.208489 10.28026 
1 1 1   20    2    0 o   18.700   7.6746   3.0568   5.9995   0.0000   0.0000   3.0568   5.9995  ?   ?    18.700   7.6746 0.000000 7.674555 
1 1 1   20    2    1 o   61.258   4.1338   51.245   6.5744   56.131   9.3628   46.492   9.2337   62.859   5.7679   56.698   6.3448 6.160370 8.574717 
1 1 1   20    2    2 o   49.387   4.4392   33.638   5.6642   36.846   8.2330   30.755   7.8050   50.328   6.4096   45.688   6.7442 4.639458 9.304179 
1 1 1   20    2    3 o   66.214   4.0396   59.815   6.9519   62.460   9.7836   57.117   9.8801   66.288   5.7073   63.036   6.0771 3.251976 8.336869 
1 1 1   20    2    4 o   17.655   7.1385   2.9571   5.0984  -0.7183   9.3764   4.5000   6.0749   19.384   8.7438   19.848   7.8706 -0.4638405 11.76435 
1 1 1   20    2    5 o   17.672   6.6919   3.8102   4.2403   7.1353   5.8790   0.2048   6.1218   22.143   7.9678   16.611   7.3033 5.531403 10.80854 
1 1 1   20    2    6 o   12.823   5.7488  -1.0288   3.9834   1.0084   5.3887  -3.4833   5.9149   16.261   7.0030   14.220   6.6080 2.041852 9.628480 
1 1 1   20    2    7 o   24.805   6.8319   9.5035   4.5665   10.999   6.2541   7.7954   6.6834   26.037   8.2223   22.776   8.4470 3.260866 11.78806 
1 1 1   20    2    8 o   45.691   4.9145   29.638   5.7719   32.081   8.0063   26.994   8.3285   45.890   6.8937   40.981   8.0693 4.909534 10.61299 
1 1 1   20    2    9 o   47.467   4.9071   32.091   5.9951   27.689   8.0792   37.484   8.9431   41.682   7.7060   49.176   7.1751 -7.494114 10.52920 
1 1 1   20    2   10 o   33.221   6.2696   16.725   5.2399   13.305   7.1884   20.602   7.6542   27.756   8.8204   35.044   8.4598 -7.288332 12.22158 
1 1 1   20    3    0 o   59.371   6.1562   50.668   9.4064   50.668   9.4064   0.0000   0.0000   59.371   6.1562  ?   ?  0.000000 6.156183 
1 1 1   20    3    1 o   20.607   6.8341   6.1161   4.2897   7.3986   6.0901   4.8531   6.0433   22.656   8.1141   20.207   7.9000 2.449074 11.32475 
1 1 1   20    3    2 o   32.803   6.2484   15.804   5.1572   11.830   6.9319   20.730   7.7180   27.273   8.6610   36.257   8.3266 -8.984240 12.01439 
1 1 1   20    3    3 o   33.872   5.5816   16.494   4.7653   9.2138   5.9603   29.391   7.9334   24.494   8.0525   44.324   7.0928 -19.83047 10.73079 
1 1 1   20    3    4 o   21.854   6.9912   7.1181   4.5103   8.7541   6.2437   5.3327   6.5224   23.939   8.2441   20.814   8.1863 3.125797 11.61812 
1 1 1   20    3    5 o   23.273   6.8174   8.2305   4.4098   5.7110   5.6681   12.094   7.0192   20.578   7.7499   27.257   8.7217 -6.678905 11.66743 
1 1 1   20    3    6 o   25.780   6.4519   10.091   4.3333   7.7335   5.7303   13.241   6.6227   22.563   7.8905   28.458   8.3599 -5.894306 11.49557 
1 1 1   20    3    7 o   21.413   7.0293   6.9594   4.5425   6.2608   5.9338   7.9483   7.0599   21.018   7.9265   22.943   8.6475 -1.924910 11.73070 
1 1 1   20    3    8 o   25.146   6.9431   9.9152   4.7096   14.858   6.6777   5.0239   6.6431   29.902   8.2722   20.193   8.1542 9.708405 11.61553 
1 1 1   20    3    9 o   32.834   6.2227   16.283   5.1406   26.667   8.2125   9.5943   6.5915   40.553   8.0387   24.198   8.4627 16.35502 11.67214 
1 1 1   20    3   10 f   20.969   7.0940   6.7470   4.6201   3.0863   6.3249   10.935   6.7648   18.379   7.7377   25.452   8.5842 -7.073818 11.55682 
1 1 1   20    4    0 o   15.068   6.2282   1.5115   3.9877   0.2464   5.1411   3.4221   6.3179   15.547   6.7672   19.219   7.8802 -3.672448 10.38718 
1 1 1   20    4    1 o   13.866   6.5004  -4.5041   5.9321   0.0000   0.0000  -4.5041   5.9321  ?   ?    13.866   6.5004 0.000000 6.500426 
1 1 1   20    4    2 o   19.085   6.6150   5.0471   4.0231   2.1295   5.1775   9.4934   6.3915   17.034   7.0734   24.814   8.3441 -7.779871 10.93873 
1 1 1   20    4    3 o   10.755   5.0887  -3.8020   3.7871  -7.3900   4.8823   1.6181   6.0007   11.029   5.3598   17.470   7.4534 -6.440755 9.180406 
1 1 1   20    4    4 o   27.446   6.4715   11.340   4.5630   7.1565   5.9012   17.561   7.1960   22.141   7.9811   33.041   8.3391 -10.89929 11.54294 
1 1 1   20    4    5 o   25.960   6.6743   10.298   4.5499   4.9512   5.7731   19.064   7.3921   19.840   7.7312   34.312   8.3327 -14.47144 11.36681 
1 1 1   20    4    6 o   37.880   5.4779   20.767   5.2617   27.589   7.7808   15.017   7.1425   42.270   7.3132   29.997   8.6447 12.27353 11.32312 
1 1 1   20    4    7 o   22.065   7.0399   7.5086   4.5756   17.191   6.6009  -1.4472   6.3483   32.650   7.8403   15.671   7.1194 16.97834 10.59040 
1 1 1   20    4    8 o   37.432   8.4610   23.259   8.0766   0.0000   0.0000   23.259   8.0766  ?   ?    37.432   8.4610 0.000000 8.460979 
1 1 1   20    4    9 o   50.967   4.9292   37.008   6.4789   28.855   8.8366   46.486   9.5275   41.859   8.3760   55.277   6.7395 -13.41818 10.75075 
1 1 1   20    5    0 o   66.682   4.1014   60.750   7.1075   61.353   9.8238   60.088   10.296   65.602   5.7937   64.548   6.1835 1.053314 8.473637 
1 1 1   20    5    1 o   16.705   6.9769   1.8909   5.0788   1.8909   5.0788   0.0000   0.0000   16.705   6.9769  ?   ?  0.000000 6.976896 
1 1 1   20    5    2 o   10.592   5.0202  -3.8549   3.7174  -8.6600   4.8325   3.1102   5.8181   10.485   5.1455   18.417   7.5580 -7.931928 9.143254 
1 1 1   20    5    3 o   37.031   5.4899   19.712   5.1483   18.503   7.0002   21.136   7.5982   34.195   7.9838   36.462   8.1806 -2.267334 11.43084 
1 1 1   20    5    4 f   17.771   6.7253   3.9419   4.2810   4.6885   5.8475   3.0795   6.2847   19.650   7.7441   18.667   7.7759 0.9825401 10.97426 
1 1 1   20    5    5 o   51.664   4.6361   37.392   6.1885   38.767   8.7952   36.045   8.7091   50.727   6.8112   48.665   7.0586 2.061569 9.808992 
1 1 1   20    5    6 o   42.701   5.0873   26.052   5.5615   26.305   7.8018   25.791   7.9300   40.910   7.5817   40.282   7.8201 0.6277695 10.89203 
1 1 1   20    5    7 o   27.346   7.0894   11.806   5.1049   8.3227   6.8358   16.198   7.6759   23.058   8.5446   30.598   9.0034 -7.539984 12.41257 
1 1 1   20    5    8 o   36.744   5.9860   20.104   5.5464   18.839   7.8670   21.354   7.8207   33.093   8.9064   35.732   8.5040 -2.638039 12.31434 
1 1 1   20    5    9 o   45.489   5.1896   29.839   6.0547   30.903   8.6116   28.799   8.5144   43.890   7.7989   42.098   8.0378 1.792221 11.19957 
1 1 1   20    6    0 o   43.409   4.9530   26.501   5.5145   30.288   7.6914   22.494   7.9104   45.168   6.7257   37.666   8.2686 7.502079 10.65852 
1 1 1   20    6    1 o   58.017   4.3303   46.443   6.5138   48.361   9.1688   44.488   9.2556   57.659   6.1856   54.922   6.5843 2.737644 9.034111 
1 1 1   20    6    2 o   28.677   8.5065   13.427   6.8290   0.0000   0.0000   13.427   6.8290  ?   ?    28.677   8.5065 0.000000 8.506528 
1 1 1   20    6    3 o   52.530   4.6120   38.551   6.2628   38.508   8.8635   38.593   8.8504   50.575   6.8901   50.652   6.8678 -0.7689667E-01 9.728338 
1 1 1   20    6    4 o   41.055   5.2742   24.189   5.5240   25.204   7.8767   23.207   7.7492   39.895   7.8396   38.056   8.0486 1.839169 11.23568 
1 1 1   20    6    5 o   17.640   6.6997   3.9429   4.2581   4.2844   5.9138   3.5752   6.1361   19.175   7.7110   18.759   7.7374 0.4165974 10.92368 
1 1 1   20    6    6 o   25.086   7.1775   9.9722   4.9399   25.038   8.0291   0.7955   6.2663   39.283   8.0957   16.850   7.3992 22.43287 10.96760 
1 1 1   20    6    7 o   42.979   5.4961   26.888   6.0275   38.294   8.9290   17.339   8.1699   49.842   7.0571   31.340   9.3061 18.50174 11.67927 
1 1 1   20    6    8 o   26.501   6.9907   11.114   4.9079   10.975   7.1243   11.240   6.7709   25.438   8.8036   25.779   8.5878 -0.3405018 12.29853 
1 1 1   20    7    0 o   36.381   5.5770   19.147   5.1297   17.636   7.2536   20.658   7.2555   32.939   8.4048   36.148   7.9059 -3.209595 11.53874 
1 1 1   20    7    1 o   50.389   4.6955   35.574   6.1077   39.402   8.8252   32.055   8.4614   51.295   6.7522   45.703   7.3375 5.591114 9.971538 
1 1 1   20    7    2 o   34.002   8.7784   19.292   7.8486   19.292   7.8486   0.0000   0.0000   34.002   8.7784  ?   ?  0.000000 8.778432 
1 1 1   20    7    3 o   17.892   6.7084   4.1544   4.2379   5.4378   5.7972   2.6813   6.2108   20.170   7.7785   18.184   7.6624 1.985361 10.91867 
1 1 1   20    7    4 o   50.219   4.7048   35.562   6.0984   37.992   8.5543   33.050   8.6963   50.119   6.7035   45.949   7.5064 4.170509 10.06396 
1 1 1   20    7    5 o   38.809   5.6978   22.112   5.6028   11.579   7.3932   36.323   8.5874   26.098   8.9718   48.676   6.9530 -22.57856 11.35067 
1 1 1   20    7    6 o   27.290   6.9110   11.693   4.9306   13.192   7.0462   10.254   6.9019   27.783   8.7210   24.843   8.6612 2.940413 12.29119 
1 1 1   20    7    7 o   23.081   7.1121   8.4195   4.7107   6.5138   6.5369   10.478   6.7944   21.254   8.2422   25.000   8.6005 -3.745888 11.91222 
1 1 1   20    8    0 f   14.502   6.2585   0.5710   4.3223   3.6325   6.1440  -2.4288   6.0819   18.871   7.7581   14.880   6.8380 3.991196 10.34146 
1 1 1   20    8    1 o   31.762   6.1265   15.084   4.8976   17.124   6.8282   12.922   7.0288   32.440   8.0880   27.740   8.7107 4.699207 11.88663 
1 1 1   20    8    2 o   22.006   6.9670   7.4717   4.4881   6.9395   6.0466   8.1246   6.6974   21.628   8.0320   22.913   8.4642 -1.284630 11.66860 
1 1 1   20    8    3 o   53.093   7.0189   43.244   9.4935   0.0000   0.0000   43.244   9.4935  ?   ?    53.093   7.0189 0.000000 7.018929 
1 1 1   20    8    4 f   15.883   6.5699   2.0998   4.4418   3.3035   6.3853   0.9712   6.1830   18.650   7.8090   16.858   7.3775 1.791779 10.74282 
1 1 1   20    8    5 o   31.519   6.6027   15.294   5.2608   10.966   7.2461   20.117   7.6502   25.452   8.8745   34.588   8.5243 -9.135817 12.30533 
1 1 1   20    9    0 o   13.776   6.1179  -0.4359   4.4009  -1.7917   5.8634   1.3131   6.6599   14.868   6.7881   17.559   7.6711 -2.691075 10.24326 
1 1 1   20    9    1 o   19.836   7.2069   5.6811   4.8256   15.893   6.7391  -5.0647   6.9131   30.949   8.2049   14.578   6.8906 16.37136 10.71452 
1 1 1   20    9    2 o   33.902   6.1452   17.270   5.2404   8.3057   6.8639   29.798   8.1141   23.004   8.5547   43.582   7.3933 -20.57863 11.30678 
1 1 1   20    9    3 f   19.059   7.9050   3.8181   6.4555   3.8181   6.4555   0.0000   0.0000   19.059   7.9050  ?   ?  0.000000 7.905032 
1 1 1   20    9    4 o   30.641   6.4321   14.394   4.9830   20.155   7.2932   9.3501   6.8243   34.932   8.1448   23.887   8.5857 11.04412 11.83436 
1 1 1   20   10    0 o   20.473   7.0166   6.3319   4.5205   8.7922   6.5217   4.0568   6.2714   23.385   8.3945   19.107   7.8447 4.277864 11.48938 
1 1 1   20   10    1 o   51.234   4.8024   37.280   6.3507   34.683   8.9011   39.973   9.0634   46.840   7.5319   50.900   7.0039 -4.059864 10.28511 
1 1 1   21   -9    0 o   42.710   5.5151   27.975   6.0078   28.655   8.1553   27.167   8.8839   40.076   8.0713   37.355   9.1736 2.720901 12.21882 
1 1 1   21   -8    0 o   37.745   5.6911   21.893   5.4355   18.567   7.4404   25.699   7.9599   31.343   8.7536   37.950   8.2657 -6.606487 12.03943 
1 1 1   21   -8    1 o   24.678   6.9130   10.233   4.6330   8.4641   6.1540   12.548   7.0389   21.913   8.1098   25.579   8.7557 -3.666311 11.93447 
1 1 1   21   -8    2 o   14.608   6.3627   1.0553   4.5511   2.3219   6.4512  -0.1996   6.4213   17.173   7.5251   15.685   7.1390 1.488216 10.37268 
1 1 1   21   -8    3 o   16.965   6.6218   3.9418   4.2405   11.623   6.2269  -2.7009   5.7908   25.162   8.2286   13.771   6.4452 11.39067 10.45232 
1 1 1   21   -8    4 o   28.900   6.7769   13.755   5.0260   20.273   7.2531   7.7334   6.9711   33.526   8.3227   21.299   8.4358 12.22755 11.85034 
1 1 1   21   -7    0 o   29.012   6.7135   13.715   4.9857   23.743   7.2231   4.5901   6.8904   37.418   7.6498   19.048   8.0509 18.36994 11.10576 
1 1 1   21   -7    1 o   27.887   6.7146   12.688   4.8315   14.310   6.9015   11.129   6.7661   27.748   8.6182   24.564   8.5749 3.184132 12.15744 
1 1 1   21   -7    2 o   14.844   6.3499   1.4835   4.3764   1.7068   6.1546   1.2551   6.2243   16.685   7.3296   16.461   7.2948 0.2236652 10.34103 
1 1 1   21   -7    3 o   19.523   7.0904   6.0085   4.6701   1.5769   6.6078   10.431   6.6013   16.981   7.5211   23.978   8.4627 -6.997086 11.32184 
1 1 1   21   -7    4 o   18.365   6.7307   5.0891   4.2221   8.5606   6.0869   1.8699   5.8615   22.256   8.0929   16.566   7.2182 5.689436 10.84423 
1 1 1   21   -7    5 o   22.316   7.1444   8.3365   4.7094   6.8083   6.6866   9.8408   6.6340   20.690   8.2406   23.381   8.4569 -2.690872 11.80795 
1 1 1   21   -6    0 o   49.089   4.7487   34.851   6.0117   37.644   8.6098   32.193   8.3978   48.463   7.0063   44.142   7.5566 4.320976 10.30489 
1 1 1   21   -6    1 f   14.944   6.2562   1.8538   4.0972  -3.6835   5.3433   9.7557   6.3831   12.905   6.0870   23.564   8.3211 -10.65901 10.30975 
1 1 1   21   -6    2 o   39.114   5.3638   22.787   5.3347   26.184   7.3473   18.998   7.7584   40.015   7.2998   32.108   8.9287 7.907532 11.53295 
1 1 1   21   -6    3 o   24.698   7.0703   10.111   4.7922   20.500   7.1425   1.6057   6.4629   34.461   8.0772   16.995   7.4870 17.46638 11.01347 
1 1 1   21   -6    4 o   13.674   6.0000   0.3402   4.1141  -3.8133   5.7545   4.6826   5.8840   13.367   6.3085   18.799   7.6445 -5.432625 9.911401 
1 1 1   21   -6    5 o   23.317   7.2534   9.0815   4.8865   18.075   7.2042   1.4178   6.6502   31.775   8.5110   17.037   7.5455 14.73759 11.37419 
1 1 1   21   -6    6 o   27.314   6.3861   11.863   4.4737   8.5326   5.8698   16.478   6.9103   22.373   7.9710   30.327   8.4241 -7.953573 11.59755 
1 1 1   21   -5    0 o   18.796   6.7822   5.2579   4.2630   5.3888   5.6315   5.0822   6.5240   19.472   7.6225   19.636   8.0244 -0.1633377 11.06767 
1 1 1   21   -5    1 o   10.489   5.0300  -4.5194   3.9647  -3.5990   5.5132  -5.5052   5.7058   13.251   6.2294   12.668   6.0640 0.5825815 8.693541 
1 1 1   21   -5    2 f   32.905   6.2935   16.783   5.2112   18.262   7.2586   15.209   7.4861   32.235   8.5007   28.811   8.9803 3.424244 12.36554 
1 1 1   21   -5    3 o   26.774   6.6238   11.448   4.6060   4.4919   5.8395   22.901   7.4930   18.751   7.6192   36.786   8.0255 -18.03476 11.06617 
1 1 1   21   -5    4 o   15.004   6.3405   1.6419   4.2725  -1.0041   5.8697   4.6236   6.2310   14.977   6.8200   19.050   7.8202 -4.073461 10.37628 
1 1 1   21   -5    5 o   17.840   6.8954   4.3341   4.5635   9.4253   6.3880  -0.9724   6.5216   23.367   8.3164   15.672   7.1569 7.694676 10.97194 
1 1 1   21   -5    6 o   12.430   5.6399  -1.1176   3.9685  -0.3109   5.2302  -2.2122   6.0926   14.651   6.5766   14.581   6.7518 0.7011986E-01 9.425384 
1 1 1   21   -5    7 o   17.605   6.7968   4.2116   4.4300  -1.4928   5.7032   12.888   7.0339   14.490   6.6452   26.557   8.7485 -12.06738 10.98610 
1 1 1   21   -4    0 o   18.837   6.8419   5.1772   4.3487   16.234   6.4212  -4.1915   5.9106   31.143   7.8868   13.559   6.3975 17.58439 10.15526 
1 1 1   21   -4    1 o   11.777   5.4618  -2.3456   4.0093  -3.3890   5.4381  -1.1029   5.9345   13.318   6.2371   15.129   6.8769 -1.810937 9.284007 
1 1 1   21   -4    2 o   13.105   5.8321  -0.3949   4.0193  -1.1612   5.1042   0.8556   6.5207   14.085   6.3929   16.854   7.4677 -2.768677 9.830338 
1 1 1   21   -4    3 o   17.393   6.6503   4.0053   4.2132   4.8256   5.9820   3.1979   5.9350   19.248   7.7501   17.913   7.5162 1.334898 10.79612 
1 1 1   21   -4    4 o   38.134   5.3090   21.413   5.1437   13.776   6.5002   34.207   8.4130   28.138   8.2868   46.338   7.1848 -18.19945 10.96784 
1 1 1   21   -4    5 o   17.399   6.7319   3.9758   4.3532   7.5946   5.9567  -0.1724   6.3776   21.683   7.9874   16.033   7.2237 5.649654 10.76937 
1 1 1   21   -4    6 o   16.010   6.4861   2.7405   4.2178   7.3430   6.0236  -1.6866   5.9078   21.430   8.0052   14.694   6.7477 6.736489 10.46971 
1 1 1   21   -4    7 o   43.524   4.9848   27.539   5.5637   32.025   7.8308   22.966   7.9062   45.052   6.8735   36.358   8.4820 8.693771 10.91741 
1 1 1   21   -3    0 f   38.620   5.2759   21.732   5.1819   23.395   6.9574   19.661   7.7657   38.496   7.1847   33.725   8.7442 4.770885 11.31731 
1 1 1   21   -3    1 o   21.595   7.1145   7.3272   4.6518   2.1735   6.0074   15.045   7.3514   17.361   7.4333   29.244   8.8604 -11.88393 11.56555 
1 1 1   21   -3    2 o   12.378   5.6814  -1.8741   4.1811  -2.8313   5.5890  -0.6577   6.3005   13.840   6.4288   15.843   7.1551 -2.002948 9.618989 
1 1 1   21   -3    3 o   9.5509   4.6607  -6.0734   3.8001  -6.8395   5.0207  -5.0457   5.8147   11.251   5.4601   13.092   6.2265 -1.840590 8.281400 
1 1 1   21   -3    4 o   36.210   5.9382   19.754   5.4207   14.006   6.8143   29.660   8.9455   28.331   8.5187   41.862   8.4733 -13.53120 12.01523 
1 1 1   21   -3    5 o   16.792   6.5660   3.4782   4.1751  -0.2732   5.4719   8.7053   6.4591   15.065   6.7471   22.895   8.3349 -7.829161 10.72357 
1 1 1   21   -3    6 o   15.629   6.3759   2.4165   4.1097   1.3007   5.6988   3.6256   5.9322   16.320   7.1140   18.223   7.5696 -1.902412 10.38788 
1 1 1   21   -3    7 o   21.663   7.0755   7.5167   4.6045   0.6072   6.1582   16.277   6.9341   16.310   7.2405   30.551   8.4204 -14.24076 11.10533 
1 1 1   21   -3    8 o   51.542   4.8062   38.213   6.3947   42.572   9.1232   34.003   8.9659   52.064   6.8782   45.383   7.8489 6.680775 10.43625 
1 1 1   21   -2    0 o   44.713   4.8291   28.487   5.5493   24.866   7.4039   33.130   8.3828   39.620   7.4287   46.078   7.2020 -6.458347 10.34668 
1 1 1   21   -2    1 o   25.709   6.6769   10.342   4.5229   17.028   6.4137   3.7287   6.3791   32.366   7.6999   18.877   7.8462 13.48862 10.99324 
1 1 1   21   -2    2 o   32.237   6.0528   15.677   4.9085   11.554   6.3690   21.709   7.7032   26.160   8.3013   36.010   8.3531 -9.850716 11.77654 
1 1 1   21   -2    3 o   39.493   8.1543   25.767   8.1315   0.0000   0.0000   25.767   8.1315  ?   ?    39.493   8.1543 0.000000 8.154330 
1 1 1   21   -2    4 o   27.130   6.7991   11.644   4.8076   11.142   6.5748   12.220   7.0478   25.524   8.4606   26.466   8.7590 -0.9415073 12.17792 
1 1 1   21   -2    5 o   27.724   6.6658   12.116   4.7667   14.710   6.6130   9.3110   6.8771   29.288   8.2784   23.567   8.5972 5.721296 11.93500 
1 1 1   21   -2    6 o   14.757   6.1989   1.5406   4.0445   4.2888   5.7008  -1.2445   5.7389   18.667   7.5482   14.825   6.7479 3.842588 10.12471 
1 1 1   21   -2    7 o   22.348   6.8544   7.9609   4.3812   6.3967   5.8586   9.9457   6.5992   20.623   7.8523   24.126   8.4660 -3.503248 11.54692 
1 1 1   21   -2    8 o   21.681   6.9965   7.5066   4.5096   7.0392   6.5416   7.9299   6.2253   21.348   8.2545   22.109   8.1618 -0.7606506 11.60823 
1 1 1   21   -1    0 o   13.990   6.0228   0.6083   3.9834   2.3388   5.2713  -1.6954   6.0821   16.941   7.0945   15.167   6.9204 1.773692 9.910793 
1 1 1   21   -1    1 o   27.044   6.2094   11.148   4.2928   9.7421   5.5579   13.227   6.7588   24.515   7.7521   27.942   8.5025 -3.427029 11.50595 
1 1 1   21   -1    2 o   10.322   4.9156  -3.9097   3.6489  -0.6775   4.6638  -9.0105   5.8588   13.937   6.2364   11.752   5.7459 2.185617 8.479814 
1 1 1   21   -1    3 o   23.212   6.7848   8.4622   4.3720   9.5829   5.7407   6.9147   6.7460   24.192   7.9003   21.623   8.3764 2.568993 11.51425 
1 1 1   21   -1    4 o   50.081   4.5926   35.488   5.9397   35.882   8.1363   35.040   8.6910   48.483   6.5974   47.194   7.2863 1.289150 9.829373 
1 1 1   21   -1    5 o   21.364   7.0209   7.1613   4.5312   1.9478   6.0763   13.693   6.8011   17.235   7.4292   28.115   8.5232 -10.88071 11.30657 
1 1 1   21   -1    6 o   23.947   6.8695   9.1488   4.5196   3.8836   6.2682   14.850   6.5228   18.760   7.7858   29.545   8.1765 -10.78583 11.29043 
1 1 1   21   -1    7 o   25.541   6.8895   10.435   4.7010   6.8879   6.5645   14.168   6.7352   21.335   8.2634   28.586   8.4400 -7.251102 11.81179 
1 1 1   21   -1    8 o   24.287   6.9347   9.4862   4.6162   1.7988   6.1997   19.051   6.9153   17.159   7.4502   33.721   7.9774 -16.56161 10.91532 
1 1 1   21    0    0 o   21.648   8.0537   6.9823   6.0846   0.0000   0.0000   6.9823   6.0846  ?   ?    21.648   8.0537 0.000000 8.053660 
1 1 1   21    0    1 o   33.716   5.7468   16.799   4.8787   14.627   6.3538   19.918   7.6152   29.833   7.9938   34.510   8.5045 -4.677704 11.67162 
1 1 1   21    0    2 o   22.818   6.8298   8.1267   4.3875   6.7058   5.9804   9.7827   6.4566   21.277   7.9708   24.393   8.3844 -3.116909 11.56852 
1 1 1   21    0    3 o   21.815   7.0638   7.4219   4.5939   6.9331   6.2917   7.9801   6.7231   21.537   8.1524   22.603   8.4545 -1.066021 11.74481 
1 1 1   21    0    4 o   18.111   6.8016   4.4316   4.3598   2.7153   5.8053   6.6519   6.6029   17.635   7.4183   21.332   8.2805 -3.696501 11.11743 
1 1 1   21    0    5 o   27.203   6.6929   11.632   4.7221   16.752   7.1344   7.6404   6.2995   31.224   8.5146   22.062   8.1972 9.162209 11.81912 
1 1 1   21    0    6 f   24.329   6.9630   9.4602   4.6484   3.6944   6.4296   15.774   6.7284   18.763   7.8445   30.463   8.2528 -11.69985 11.38615 
1 1 1   21    0    7 o   22.202   7.0346   7.8346   4.5748   6.3769   6.6038   9.1797   6.3436   20.953   8.2386   23.505   8.2958 -2.551865 11.69166 
1 1 1   21    1    0 o   19.741   7.8051   4.9569   5.9577   4.9569   5.9577   0.0000   0.0000   19.741   7.8051  ?   ?  0.000000 7.805064 
1 1 1   21    1    1 o   59.702   4.2118   49.503   6.5246   42.303   8.8409   58.115   9.6690   53.042   6.5196   62.898   5.9574 -9.855789 8.831573 
1 1 1   21    1    2 o   14.189   6.0517   0.8878   3.9539  -3.5296   5.2253   6.8047   6.0476   13.088   6.1246   21.408   8.0163 -8.320294 10.08822 
1 1 1   21    1    3 o   20.201   6.9111   6.1398   4.3854   15.393   6.7240  -0.7094   5.7851   30.311   8.2662   15.345   6.8999 14.96634 10.76753 
1 1 1   21    1    4 o   21.210   6.8662   6.9694   4.3406   7.2814   6.1449   6.6587   6.1323   21.775   8.0949   21.183   8.0413 0.5919495 11.41004 
1 1 1   21    1    5 o   28.275   6.7178   12.542   4.8871   23.534   7.6244   4.8760   6.3670   37.878   7.9605   19.687   7.9712 18.19145 11.26548 
1 1 1   21    1    6 o   18.791   7.0074   4.9647   4.6119   0.5869   6.8760   8.5445   6.2178   17.131   7.6255   22.932   8.2003 -5.801088 11.19791 
1 1 1   21    1    7 o   19.580   7.1456   5.6473   4.7515   2.2449   6.8712   8.7650   6.5775   18.096   7.8502   23.114   8.4116 -5.017248 11.50565 
1 1 1   21    2    0 o   36.016   5.6847   19.048   5.1695   18.727   7.4524   19.346   7.1769   33.482   8.5060   34.402   8.1190 -0.9202080 11.75886 
1 1 1   21    2    1 o   61.970   4.9357   54.506   7.9215   42.574   13.293   61.075   9.8641   47.922   10.872   64.515   5.9207 -16.59289 12.37927 
1 1 1   21    2    2 o   21.156   6.9388   6.8675   4.4267   7.8774   6.5099   5.9990   6.0373   22.536   8.3410   20.643   7.9444 1.893362 11.51892 
1 1 1   21    2    3 o   19.588   7.0759   5.5743   4.6420   3.8492   6.5543   7.3105   6.5754   19.122   7.9510   21.974   8.3303 -2.852291 11.51569 
1 1 1   21    2    4 o   24.548   6.7040   9.4637   4.4189   11.673   6.0468   6.9314   6.4735   26.442   8.0414   21.530   8.2407 4.911621 11.51404 
1 1 1   21    2    5 o   24.777   6.8828   9.7350   4.6129   13.619   6.6040   6.0344   6.4460   28.267   8.3607   20.702   8.1396 7.564724 11.66850 
1 1 1   21    2    6 o   11.528   5.4383  -3.6150   4.2682  -7.9251   5.9949   0.8161   6.0784   12.259   5.9530   16.522   7.2704 -4.263049 9.396620 
1 1 1   21    2    7 o   30.462   6.4315   14.345   4.9558   16.038   7.0459   12.687   6.9717   30.478   8.5207   26.959   8.6991 3.519157 12.17690 
1 1 1   21    3    0 f   49.372   4.5078   34.220   5.7481   32.249   7.9488   36.379   8.3221   45.960   6.8302   48.995   6.6781 -3.034279 9.552396 
1 1 1   21    3    1 o   41.974   6.2602   26.392   6.6523   28.862   8.0537   21.088   11.801   42.819   7.4741   32.350   11.323 10.46904 13.56737 
1 1 1   21    3    2 o   14.926   6.3077   1.3322   4.2286   0.1840   5.9455   2.5076   6.0153   16.082   7.1279   17.728   7.5093 -1.646856 10.35358 
1 1 1   21    3    3 o   18.323   6.7959   4.6186   4.3261   3.5935   5.7650   5.9398   6.5450   18.319   7.5213   20.734   8.1860 -2.415188 11.11670 
1 1 1   21    3    4 o   15.979   6.6270   2.1716   4.5364   1.6613   6.3917   2.6896   6.4396   17.405   7.5608   18.141   7.7298 -0.7355022 10.81278 
1 1 1   21    3    5 o   27.715   6.8585   12.126   4.9372   12.440   7.1672   11.843   6.8108   26.741   8.8320   26.265   8.6065 0.4756546 12.33198 
1 1 1   21    3    6 o   28.311   6.7359   12.596   4.9080   14.168   6.8203   10.908   7.0683   28.676   8.4999   25.196   8.7661 3.480661 12.21039 
1 1 1   21    4    0 o   28.417   8.6707   13.778   7.0218   0.0000   0.0000   13.778   7.0218  ?   ?    28.417   8.6707 0.000000 8.670674 
1 1 1   21    4    1 o   34.380   6.6179   18.141   5.7263   19.762   7.1550   15.252   9.5505   34.699   8.0514   28.652   10.172 6.046978 12.97270 
1 1 1   21    4    2 o   13.628   6.0478  -0.3595   4.2932  -1.6735   5.8338   1.1928   6.3408   14.828   6.7705   17.086   7.4744 -2.257934 10.08492 
1 1 1   21    4    3 o   20.939   6.9985   6.7548   4.4961   8.5791   6.4515   5.0323   6.2692   23.079   8.3410   19.819   7.9500 3.259678 11.52284 
1 1 1   21    4    4 o   15.146   6.2469   1.9180   3.9994   6.7191   5.7738  -2.5101   5.5450   21.118   7.8475   13.993   6.4661 7.124494 10.16823 
1 1 1   21    4    5 o   53.268   4.7688   40.367   6.5637   46.218   9.4606   34.937   9.1141   54.898   6.7404   46.597   7.7627 8.300922 10.28074 
1 1 1   21    5    0 o   25.904   6.7924   10.541   4.6514   9.4771   6.3590   11.765   6.8216   24.021   8.3171   26.285   8.6133 -2.264141 11.97346 
1 1 1   21    5    1 o   21.614   7.1878   7.2846   4.7440   4.2368   6.3564   11.117   7.1276   19.246   7.8993   25.521   8.8071 -6.274349 11.83068 
1 1 1   21    5    2 o   26.605   9.2985   12.491   7.9573   26.737   11.879   0.8952   10.717   36.323   11.311   20.239   9.2160 16.08391 14.59009 
1 1 1   21    5    3 o   24.113   7.2171   9.3135   4.8993   2.4235   6.3708   19.286   7.6646   17.903   7.6600   33.541   8.6826 -15.63747 11.57855 
1 1 1   21    5    4 o   18.562   7.0643   4.6610   4.7404   6.6772   6.6774   2.6126   6.7307   21.341   8.3150   18.295   7.8516 3.046078 11.43624 
1 1 1   21    6    0 o   19.845   7.1140   5.8195   4.6824   9.8426   6.8195   2.2312   6.4405   24.303   8.5988   17.837   7.6686 6.465530 11.52156 
1 1 1   21    6    1 o   15.537   6.4924   1.8388   4.4009  -0.6932   5.7969   5.2836   6.7615   15.327   6.8979   20.280   8.2135 -4.953580 10.72580 
1 1 1   21    6    2 o   34.123   7.2557   18.500   6.2667   19.761   7.8116   16.221   10.497   33.874   8.7638   28.903   10.610 4.970484 13.76117 
1 1 1   21    6    3 o   15.591   6.6141   1.5663   4.6783  -1.3638   6.3060   5.1530   6.9769   15.500   7.0624   20.249   8.2893 -4.749214 10.88995 
1 1 1   21    7    0 o   17.449   6.8767   3.6569   4.6112   4.6310   6.3142   2.5436   6.7500   19.485   7.9207   18.274   7.8533 1.211269 11.15401 
1 1 1   21    7    1 o   56.390   4.7674   45.209   6.9549   45.172   9.8836   45.245   9.7884   53.692   7.2327   53.850   7.1362 -0.1575737 10.16061 
1 1 1   22   -3    0 o   25.252   6.8113   10.463   4.5951   9.3415   5.9146   12.171   7.2982   23.151   8.0209   25.484   8.9052 -2.332432 11.98494 
1 1 1   22   -2    0 f   14.235   6.3974  -0.3960   4.9653  -3.0067   9.0941   0.7128   5.9267   16.969   7.9848   15.978   7.0975 0.9913845 10.68322 
1 1 1   22   -2    1 o   28.902   6.5477   13.319   4.8276   9.2279   6.5382   18.223   7.1583   23.045   8.3864   32.034   8.4390 -8.989168 11.89743 
1 1 1   22   -1    0 o   25.958   7.7643   11.537   5.6717   20.723   7.5411  -0.4272   8.6059   34.354   8.4612   17.712   8.1376 16.64194 11.73934 
1 1 1   22   -1    1 o   16.165   6.5462   2.8823   4.2945   3.0043   6.2015   2.7699   5.9529   17.802   7.5855   17.447   7.4330 0.3547745 10.62023 
1 1 1   22    0    0 o   31.672   7.5293   16.668   6.1362   18.417   7.3249   12.552   11.237   32.277   8.5528   25.433   10.478 6.843487 13.52554 
1 1 1   22    0    1 o   11.196   5.2754  -3.2149   3.9935   4.6333   5.6477 -11.0634   5.6478   18.773   7.5403   10.712   5.3134 8.060616 9.224321 
1 1 1   22    1    0 o   25.285   6.9159   10.362   4.6985   13.122   6.5007   7.3443   6.7988   27.338   8.3430   21.576   8.3949 5.761318 11.83555 
#END OF REFLECTIONS
